diff --git a/QA/tests/h2o_vscf/h2o_vscf.nw b/QA/tests/h2o_vscf/h2o_vscf.nw index bbebdb423e..9fd7dc77e9 100644 --- a/QA/tests/h2o_vscf/h2o_vscf.nw +++ b/QA/tests/h2o_vscf/h2o_vscf.nw @@ -12,4 +12,15 @@ basis H library 6-31g* end +vscf +coupling diagonal +end + task scf vscf + +vscf +coupling pair +end + +task scf vscf + diff --git a/QA/tests/h2o_vscf/h2o_vscf.out b/QA/tests/h2o_vscf/h2o_vscf.out index cb11e98aa4..0b68536119 100644 --- a/QA/tests/h2o_vscf/h2o_vscf.out +++ b/QA/tests/h2o_vscf/h2o_vscf.out @@ -17,7 +17,18 @@ basis H library 6-31g* end +vscf +coupling diagonal +end + task scf vscf + +vscf +coupling pair +end + +task scf vscf + ================================================================================ @@ -58,18 +69,18 @@ task scf vscf Job information --------------- - hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem - date = Tue Oct 26 19:51:38 2010 + hostname = LX17 + program = /Users/d3p852/nwchem-6.0/bin/MACX/nwchem + date = Thu Oct 27 13:50:31 2011 - compiled = Tue_Oct_26_14:47:56_2010 - source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + compiled = Thu_Oct_27_11:29:26_2011 + source = /Users/d3p852/nwchem-6.0/ nwchem branch = Development input = h2o_vscf.nw prefix = vscf_h2o. - data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.db + data base = ./vscf_h2o.db status = startup - nproc = 4 + nproc = 1 time left = -1s @@ -77,10 +88,10 @@ task scf vscf Memory information ------------------ - heap = 16384001 doubles = 125.0 Mbytes - stack = 16384001 doubles = 125.0 Mbytes - global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) - total = 65536002 doubles = 500.0 Mbytes + heap = 13107201 doubles = 100.0 Mbytes + stack = 13107201 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428802 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -88,8 +99,8 @@ task scf vscf Directory information --------------------- - 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir - 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 permanent = . + 0 scratch = . @@ -98,6 +109,7 @@ task scf vscf ------------------- + ncenter= 3 C2V symmetry detected ------ @@ -190,9 +202,6 @@ task scf vscf - library name resolved from: .nwchemrc - library file name is: - Basis "ao basis" -> "" (cartesian) ----- O (Oxygen) @@ -268,7 +277,7 @@ task scf vscf charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -318,74 +327,74 @@ task scf vscf 1 -75.9753059043 8.32D-01 3.41D-01 0.1 2 -76.0083635743 1.83D-01 1.02D-01 0.1 3 -76.0106349527 3.99D-02 2.35D-02 0.1 - 4 -76.0107463054 1.47D-03 8.43D-04 0.1 - 5 -76.0107465085 1.79D-06 7.58D-07 0.1 - 6 -76.0107465085 7.42D-08 3.49D-08 0.2 + 4 -76.0107463054 1.47D-03 8.43D-04 0.2 + 5 -76.0107465085 1.79D-06 7.58D-07 0.3 + 6 -76.0107465085 7.42D-08 3.49D-08 0.3 Final RHF results ------------------ - Total SCF energy = -76.010746508479 - One-electron energy = -123.224061776952 + Total SCF energy = -76.010746508478 + One-electron energy = -123.224061776951 Two-electron energy = 37.924747558543 Nuclear repulsion energy = 9.288567709929 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5579 - 2 -1.3461 - 3 -0.7143 - 4 -0.5708 - 5 -0.4982 - 6 0.2130 - 7 0.3069 - 8 1.0317 - 9 1.1334 - 10 1.1680 - 11 1.1785 - 12 1.3851 - 13 1.4312 - 14 2.0206 - 15 2.0306 + 1 -20.5579 + 2 -1.3461 + 3 -0.7143 + 4 -0.5708 + 5 -0.4982 + 6 0.2130 + 7 0.3069 + 8 1.0317 + 9 1.1334 + 10 1.1680 + 11 1.1785 + 12 1.3851 + 13 1.4312 + 14 2.0206 + 15 2.0306 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.346132D+00 - MO Center= -2.0D-16, -9.3D-18, -5.9D-02, r^2= 5.0D-01 + MO Center= -9.5D-16, -1.2D-16, -5.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475759 1 O s 6 0.435320 1 O s 1 -0.209533 1 O s Vector 3 Occ=2.000000D+00 E=-7.142698D-01 - MO Center= 9.7D-15, -8.0D-19, -1.0D-01, r^2= 7.6D-01 + MO Center= 4.3D-15, 3.3D-17, -1.0D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508915 1 O px 7 0.303868 1 O px - 18 0.232453 3 H s 16 -0.232453 2 H s + 16 -0.232453 2 H s 18 0.232453 3 H s Vector 4 Occ=2.000000D+00 E=-5.707974D-01 - MO Center= -6.0D-15, 9.5D-17, 1.8D-01, r^2= 6.8D-01 + MO Center= 1.7D-15, 2.3D-16, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557775 1 O pz 9 0.404864 1 O pz 6 0.325429 1 O s 2 0.163641 1 O s Vector 5 Occ=2.000000D+00 E=-4.982096D-01 - MO Center= -3.5D-16, -1.3D-17, 9.5D-02, r^2= 6.0D-01 + MO Center= 2.9D-17, 9.0D-16, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639266 1 O py 8 0.511837 1 O py Vector 6 Occ=0.000000D+00 E= 2.130201D-01 - MO Center= -3.3D-14, -1.7D-16, -6.5D-01, r^2= 2.6D+00 + MO Center= 1.1D-13, -1.4D-16, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.439875 1 O s 17 -1.051534 2 H s @@ -393,71 +402,71 @@ task scf vscf 5 -0.211863 1 O pz Vector 7 Occ=0.000000D+00 E= 3.068679D-01 - MO Center= 3.1D-14, 2.7D-18, -6.2D-01, r^2= 2.7D+00 + MO Center= -1.1D-13, -7.8D-18, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.413317 3 H s 17 -1.413317 2 H s - 7 -0.840781 1 O px 3 -0.325670 1 O px + 17 1.413317 2 H s 19 -1.413317 3 H s + 7 0.840781 1 O px 3 0.325670 1 O px Vector 8 Occ=0.000000D+00 E= 1.031700D+00 - MO Center= -1.4D-14, 6.2D-17, -2.3D-02, r^2= 1.4D+00 + MO Center= 1.5D-15, 3.8D-17, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.839456 2 H s 18 -0.839456 3 H s - 7 0.708873 1 O px 17 -0.420741 2 H s - 19 0.420741 3 H s 12 0.344686 1 O dxz + 16 -0.839456 2 H s 18 0.839456 3 H s + 7 -0.708873 1 O px 17 0.420741 2 H s + 19 -0.420741 3 H s 12 -0.344686 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.133391D+00 - MO Center= -3.1D-15, 1.3D-20, 2.5D-01, r^2= 1.5D+00 + MO Center= -1.6D-14, -3.0D-18, 2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.584188 1 O s 2 -0.898597 1 O s - 9 0.756164 1 O pz 18 0.517739 3 H s - 16 0.517739 2 H s 5 -0.473141 1 O pz - 19 -0.436371 3 H s 17 -0.436371 2 H s + 9 0.756164 1 O pz 16 0.517739 2 H s + 18 0.517739 3 H s 5 -0.473141 1 O pz + 17 -0.436371 2 H s 19 -0.436371 3 H s 13 -0.375971 1 O dyy 15 -0.317164 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.168028D+00 - MO Center= -7.6D-17, 1.3D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= -3.0D-16, -5.2D-16, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035877 1 O py 4 -0.962973 1 O py Vector 11 Occ=0.000000D+00 E= 1.178460D+00 - MO Center= 9.5D-15, -1.1D-15, -8.7D-02, r^2= 1.1D+00 + MO Center= 1.4D-16, -1.2D-15, -8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.731771 1 O pz 18 0.694202 3 H s - 16 0.694202 2 H s 6 -0.411759 1 O s - 19 -0.368103 3 H s 17 -0.368103 2 H s + 5 0.731771 1 O pz 16 0.694202 2 H s + 18 0.694202 3 H s 6 -0.411759 1 O s + 17 -0.368103 2 H s 19 -0.368103 3 H s 9 -0.315484 1 O pz 10 0.249645 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.385115D+00 - MO Center= -3.8D-15, 4.8D-17, 4.5D-02, r^2= 1.4D+00 + MO Center= 6.6D-15, 8.6D-17, 4.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.540981 1 O px 3 -1.040316 1 O px 17 0.934735 2 H s 19 -0.934735 3 H s Vector 13 Occ=0.000000D+00 E= 1.431197D+00 - MO Center= 8.4D-15, -1.2D-16, -3.9D-01, r^2= 1.4D+00 + MO Center= 9.4D-15, 8.6D-16, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.637801 1 O s 2 -1.443498 1 O s - 9 -1.158296 1 O pz 19 -0.812292 3 H s - 17 -0.812292 2 H s 10 -0.643896 1 O dxx + 9 -1.158296 1 O pz 17 -0.812292 2 H s + 19 -0.812292 3 H s 10 -0.643896 1 O dxx 5 0.501202 1 O pz 15 -0.403630 1 O dzz 16 -0.301210 2 H s 18 -0.301210 3 H s Vector 14 Occ=0.000000D+00 E= 2.020566D+00 - MO Center= 2.7D-16, 4.8D-17, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.1D-16, -2.4D-16, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011299 1 O dzz 10 -0.563979 1 O dxx 13 -0.385254 1 O dyy 6 -0.234069 1 O s Vector 15 Occ=0.000000D+00 E= 2.030575D+00 - MO Center= 8.8D-16, -2.8D-16, 1.1D-01, r^2= 6.1D-01 + MO Center= 7.6D-16, -2.7D-16, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -487,10 +496,10 @@ task scf vscf L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.865110 0.000000 0.000000 2 2 0 0 -3.052348 0.000000 4.061128 @@ -509,10 +518,10 @@ task scf vscf HESSIAN: 2-el 2nd deriv. term done in 0.1s - stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.hess - stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:./vscf_h2o.hess + stpr_wrt_fd_dipole: overwrite of existing file./vscf_h2o.fd_ddipole - HESSIAN: the two electron contributions are done in 0.1s + HESSIAN: the two electron contributions are done in 0.2s NWChem CPHF Module ------------------ @@ -528,9 +537,7 @@ task scf vscf max iterations = 50 max subspace = 90 - FA-1: Before ev. Fock matrices ... - FA-2: ENTER ev. ROHF-Fock matrices ... - FA-3: After ev. Fock matrices ... +residual= 0.00000007 Iterative solution of linear equations @@ -539,20 +546,20 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 0.4 + Start time 0.6 iter nsub residual time ---- ------ -------- --------- - 1 9 2.94D-01 0.4 - 2 18 1.01D-01 0.4 - 3 27 1.15D-02 0.5 - 4 36 1.41D-03 0.5 - 5 45 1.64D-04 0.5 - 6 54 1.37D-05 0.6 + 1 9 2.94D-01 0.6 + 2 18 1.01D-01 0.7 + 3 27 1.15D-02 0.7 + 4 36 1.41D-03 0.7 + 5 45 1.64D-04 0.8 + 6 54 1.37D-05 0.8 HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.hess - stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:./vscf_h2o.hess + stpr_wrt_fd_dipole: overwrite of existing file./vscf_h2o.fd_ddipole HESSIAN: the Hessian is done @@ -585,14 +592,14 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- 1 4.90964D+01 - 2 1.37951D-13-1.73315D-05 - 3 -2.43336D-12 3.26106D-14 3.33999D+01 - 4 -9.77953D+01-2.45134D-14-5.62656D+01 4.22216D+02 - 5 -3.38665D-13 3.45202D-05 1.39851D-13 7.68025D-13-1.64451D-04 - 6 -7.43657D+01-1.24982D-13-6.65294D+01 2.60205D+02 1.76624D-13 2.45161D+02 - 7 -9.77953D+01 6.73138D-14 5.62656D+01-3.26183D+01-3.06481D-13 3.60536D+01 4.22216D+02 - 8 -2.10906D-13 3.45202D-05 1.07188D-14-2.94379D-13 2.69294D-05-8.29119D-13 1.13459D-12-1.64451D-04 - 9 7.43657D+01-4.93253D-15-6.65294D+01-3.60537D+01 6.08412D-13 1.98796D+01-2.60205D+02-5.88762D-13 2.45161D+02 + 2 -1.44489D-13-1.73289D-05 + 3 3.49137D-13 1.88822D-13 3.33999D+01 + 4 -9.77953D+01-2.49813D-13-5.62656D+01 4.22216D+02 + 5 -4.62514D-13 3.45202D-05 2.28457D-13 1.16908D-12-1.64451D-04 + 6 -7.43657D+01-1.95208D-13-6.65294D+01 2.60205D+02 7.25593D-13 2.45161D+02 + 7 -9.77953D+01 2.52471D-13 5.62656D+01-3.26183D+01-9.92468D-13 3.60536D+01 4.22216D+02 + 8 1.03813D-12 3.45202D-05 8.03090D-14-1.39815D-12 2.69294D-05-1.88846D-12-2.73757D-12-1.64451D-04 + 9 7.43657D+01-5.57020D-13-6.65294D+01-3.60537D+01 5.90558D-14 1.98796D+01-2.60205D+02 2.16001D-12 2.45161D+02 @@ -603,9 +610,9 @@ Iterative solution of linear equations 1 2 3 4 5 6 - Frequency -2.28 -2.25 -2.02 -0.26 -0.01 0.27 + Frequency -2.28 -2.25 -2.02 -0.26 0.01 0.28 - 1 0.05615 0.00000 0.00000 -0.16460 0.00000 0.16629 + 1 0.05614 0.00000 0.00000 -0.16460 0.00000 0.16629 2 0.00000 0.00000 -0.08365 0.00000 0.23563 0.00000 3 -0.00498 0.00000 0.00000 -0.16827 0.00000 -0.16487 4 -0.37890 0.00000 0.00000 -0.16767 0.00000 0.18258 @@ -619,7 +626,7 @@ Iterative solution of linear equations Frequency 1826.55 4070.47 4188.71 - 1 0.00000 0.00000 0.06799 + 1 -0.00000 -0.00000 0.06799 2 0.00000 0.00000 0.00000 3 -0.06776 0.04905 0.00000 4 -0.41302 -0.57055 -0.53954 @@ -636,14 +643,14 @@ Iterative solution of linear equations Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -2.279 || 1.668 0.000 0.000 - 2 -2.249 || 0.000 0.000 0.000 - 3 -2.023 || 0.000 2.866 0.000 - 4 -0.261 || 0.012 0.000 0.000 - 5 -0.005 || 0.000 0.000 0.000 + 2 -2.249 || 0.000 -0.000 0.000 + 3 -2.023 || 0.000 2.866 -0.000 + 4 -0.261 || 0.012 0.000 -0.000 + 5 0.006 || -0.000 -0.000 0.000 6 0.275 || 0.062 0.000 0.000 - 7 1826.553 || 0.000 0.000 1.593 - 8 4070.466 || 0.000 0.000 -0.656 - 9 4188.711 || -1.173 0.000 0.000 + 7 1826.553 || 0.000 -0.000 1.593 + 8 4070.466 || 0.000 -0.000 -0.656 + 9 4188.711 || -1.173 -0.000 0.000 ---------------------------------------------------------------------------- @@ -658,7 +665,7 @@ Iterative solution of linear equations 2 -2.249 || 0.000000 0.000 0.000 0.000 3 -2.023 || 0.356079 8.215 347.124 48.176 4 -0.261 || 0.000006 0.000 0.006 0.001 - 5 -0.005 || 0.000000 0.000 0.000 0.000 + 5 0.006 || 0.000000 0.000 0.000 0.000 6 0.275 || 0.000169 0.004 0.165 0.023 7 1826.553 || 0.110035 2.539 107.267 14.887 8 4070.466 || 0.018678 0.431 18.208 2.527 @@ -672,12 +679,12 @@ Iterative solution of linear equations Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:2.6385D-32 + Projected Nuclear Hessian trans-rot subspace norm:1.5985D-32 (should be close to zero!) From the projected analysis -The Zero-Point Energy (Kcal/mol) = 14.42259371 +The Zero-Point Energy (Kcal/mol) = 14.42259369 center of mass -------------- @@ -722,23 +729,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 2 3 4 5 6 - P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 + P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.23573 0.00000 0.00000 0.00000 -0.01737 0.04504 + 1 0.04504 0.00000 0.00000 0.00000 0.23573 -0.01737 2 0.00000 0.25004 0.00000 0.00000 0.00000 0.00000 - 3 0.00000 0.00000 0.00000 0.00000 -0.21986 -0.08476 - 4 0.23490 0.00000 0.00000 0.00000 0.13924 -0.36118 + 3 -0.08476 0.00000 0.00000 0.00000 -0.00000 -0.21986 + 4 -0.36118 0.00000 0.00000 0.00000 0.23490 0.13924 5 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 - 6 0.00109 0.00000 0.00000 0.00000 -0.42581 0.44944 - 7 0.23490 0.00000 0.00000 0.00000 0.13924 -0.36118 + 6 0.44944 0.00000 0.00000 0.00000 0.00109 -0.42581 + 7 -0.36118 0.00000 0.00000 0.00000 0.23490 0.13924 8 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 - 9 -0.00109 0.00000 0.00000 0.00000 -0.01391 -0.61896 + 9 -0.61896 0.00000 0.00000 0.00000 -0.00109 -0.01391 7 8 9 P.Frequency 1826.55 4070.47 4188.71 - 1 0.00000 0.00000 0.06799 + 1 -0.00000 -0.00000 0.06799 2 0.00000 0.00000 0.00000 3 -0.06776 0.04905 0.00000 4 -0.41302 -0.57055 -0.53954 @@ -754,15 +761,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || -0.003 0.000 0.000 - 2 0.000 || 0.000 -0.959 0.000 - 3 0.000 || 0.000 1.910 0.000 - 4 0.000 || 0.000 1.910 0.000 - 5 0.000 || 0.601 0.000 0.000 - 6 0.000 || 1.558 0.000 0.000 - 7 1826.553 || 0.000 0.000 1.593 - 8 4070.466 || 0.000 0.000 -0.656 - 9 4188.710 || -1.173 0.000 0.000 + 1 -0.000 || 1.558 0.000 -0.000 + 2 0.000 || -0.000 -0.959 0.000 + 3 0.000 || -0.000 1.910 -0.000 + 4 0.000 || 0.000 1.910 -0.000 + 5 0.000 || -0.003 -0.000 0.000 + 6 0.000 || 0.601 0.000 0.000 + 7 1826.553 || 0.000 -0.000 1.593 + 8 4070.466 || 0.000 -0.000 -0.656 + 9 4188.710 || -1.173 -0.000 -0.000 ---------------------------------------------------------------------------- @@ -773,12 +780,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.000000 0.000 0.000 0.000 + 1 -0.000 || 0.105182 2.427 102.536 14.231 2 0.000 || 0.039851 0.919 38.848 5.392 3 0.000 || 0.158114 3.648 154.138 21.392 4 0.000 || 0.158114 3.648 154.138 21.392 - 5 0.000 || 0.015633 0.361 15.240 2.115 - 6 0.000 || 0.105182 2.427 102.536 14.231 + 5 0.000 || 0.000000 0.000 0.000 0.000 + 6 0.000 || 0.015633 0.361 15.240 2.115 7 1826.553 || 0.110035 2.539 107.267 14.887 8 4070.466 || 0.018678 0.431 18.208 2.527 9 4188.710 || 0.059608 1.375 58.109 8.065 @@ -804,8 +811,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = T symmetry adapt = T @@ -827,7 +834,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 b2 3 - Forming initial guess at 0.6s + Forming initial guess at 0.8s Loading old vectors from job with title : @@ -849,7 +856,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 11 a1 12 b1 13 a1 14 a1 15 a2 - Starting SCF solution at 0.6s + Starting SCF solution at 0.8s @@ -864,14 +871,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0107465085 7.42D-08 3.50D-08 0.5 + 1 -76.0107465085 7.42D-08 3.50D-08 0.8 Final RHF results ------------------ - Total SCF energy = -76.010746508479 - One-electron energy = -123.224061776952 + Total SCF energy = -76.010746508478 + One-electron energy = -123.224061776951 Two-electron energy = 37.924747558543 Nuclear repulsion energy = 9.288567709929 @@ -896,54 +903,54 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ----------------- 1 - 1 -20.5579 - 2 -1.3461 - 3 -0.7143 - 4 -0.5708 - 5 -0.4982 - 6 0.2130 - 7 0.3069 - 8 1.0317 - 9 1.1334 - 10 1.1680 - 11 1.1785 - 12 1.3851 - 13 1.4312 - 14 2.0206 - 15 2.0306 + 1 -20.5579 + 2 -1.3461 + 3 -0.7143 + 4 -0.5708 + 5 -0.4982 + 6 0.2130 + 7 0.3069 + 8 1.0317 + 9 1.1334 + 10 1.1680 + 11 1.1785 + 12 1.3851 + 13 1.4312 + 14 2.0206 + 15 2.0306 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.346132D+00 Symmetry=a1 - MO Center= -2.0D-16, -9.3D-18, -5.9D-02, r^2= 5.0D-01 + MO Center= 0.0D+00, 2.3D-35, -5.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475759 1 O s 6 0.435320 1 O s 1 -0.209533 1 O s Vector 3 Occ=2.000000D+00 E=-7.142698D-01 Symmetry=b1 - MO Center= 9.6D-15, -8.0D-19, -1.0D-01, r^2= 7.6D-01 + MO Center= 2.4D-15, 3.3D-17, -1.0D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508915 1 O px 7 0.303868 1 O px - 18 0.232453 3 H s 16 -0.232453 2 H s + 16 -0.232453 2 H s 18 0.232453 3 H s Vector 4 Occ=2.000000D+00 E=-5.707974D-01 Symmetry=a1 - MO Center= -6.0D-15, 9.5D-17, 1.8D-01, r^2= 6.8D-01 + MO Center= 1.6D-15, 2.3D-16, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557775 1 O pz 9 0.404864 1 O pz 6 0.325429 1 O s 2 0.163641 1 O s Vector 5 Occ=2.000000D+00 E=-4.982096D-01 Symmetry=b2 - MO Center= -3.5D-16, -1.3D-17, 9.5D-02, r^2= 6.0D-01 + MO Center= 2.9D-17, 6.5D-16, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639266 1 O py 8 0.511837 1 O py Vector 6 Occ=0.000000D+00 E= 2.130201D-01 Symmetry=a1 - MO Center= -1.7D-15, -1.6D-16, -6.5D-01, r^2= 2.6D+00 + MO Center= -1.4D-15, 2.8D-17, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.439875 1 O s 17 -1.051534 2 H s @@ -951,22 +958,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.211863 1 O pz Vector 7 Occ=0.000000D+00 E= 3.068679D-01 Symmetry=b1 - MO Center= 1.1D-15, 1.7D-31, -6.2D-01, r^2= 2.7D+00 + MO Center= 1.8D-15, -2.6D-31, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.413317 3 H s 17 -1.413317 2 H s + 17 -1.413317 2 H s 19 1.413317 3 H s 7 -0.840781 1 O px 3 -0.325670 1 O px Vector 8 Occ=0.000000D+00 E= 1.031700D+00 Symmetry=b1 - MO Center= 1.3D-15, 3.7D-31, -2.3D-02, r^2= 1.4D+00 + MO Center= -1.2D-15, 3.8D-17, -2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.839456 3 H s 16 0.839456 2 H s - 7 0.708873 1 O px 17 -0.420741 2 H s - 19 0.420741 3 H s 12 0.344686 1 O dxz + 16 -0.839456 2 H s 18 0.839456 3 H s + 7 -0.708873 1 O px 17 0.420741 2 H s + 19 -0.420741 3 H s 12 -0.344686 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.133391D+00 Symmetry=a1 - MO Center= -2.4D-16, -7.0D-19, 2.5D-01, r^2= 1.5D+00 + MO Center= -1.9D-16, 7.8D-18, 2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.584188 1 O s 2 -0.898597 1 O s @@ -976,29 +983,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.375971 1 O dyy 15 -0.317164 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.168028D+00 Symmetry=b2 - MO Center= -7.6D-17, 1.3D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= -3.0D-16, -5.3D-16, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035877 1 O py 4 -0.962973 1 O py Vector 11 Occ=0.000000D+00 E= 1.178460D+00 Symmetry=a1 - MO Center= -5.9D-17, -1.1D-15, -8.7D-02, r^2= 1.1D+00 + MO Center= -3.0D-16, -1.2D-15, -8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.731771 1 O pz 16 0.694202 2 H s 18 0.694202 3 H s 6 -0.411759 1 O s - 19 -0.368103 3 H s 17 -0.368103 2 H s + 17 -0.368103 2 H s 19 -0.368103 3 H s 9 -0.315484 1 O pz 10 0.249645 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.385115D+00 Symmetry=b1 - MO Center= -8.9D-16, 1.1D-30, 4.5D-02, r^2= 1.4D+00 + MO Center= 4.0D-16, 1.5D-30, 4.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.540981 1 O px 3 -1.040316 1 O px - 19 -0.934735 3 H s 17 0.934735 2 H s + 17 0.934735 2 H s 19 -0.934735 3 H s Vector 13 Occ=0.000000D+00 E= 1.431197D+00 Symmetry=a1 - MO Center= -2.1D-15, -9.9D-17, -3.9D-01, r^2= 1.4D+00 + MO Center= -2.0D-15, 8.4D-16, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.637801 1 O s 2 -1.443498 1 O s @@ -1008,14 +1015,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.301210 2 H s 18 -0.301210 3 H s Vector 14 Occ=0.000000D+00 E= 2.020566D+00 Symmetry=a1 - MO Center= 9.5D-17, -2.9D-18, 1.6D-01, r^2= 6.2D-01 + MO Center= -6.0D-17, -2.4D-16, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011299 1 O dzz 10 -0.563979 1 O dxx 13 -0.385254 1 O dyy 6 -0.234069 1 O s Vector 15 Occ=0.000000D+00 E= 2.030575D+00 Symmetry=a2 - MO Center= 9.2D-16, -5.9D-17, 1.1D-01, r^2= 6.1D-01 + MO Center= 7.3D-16, -9.5D-17, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -1045,10 +1052,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.865110 0.000000 0.000000 2 2 0 0 -3.052348 0.000000 4.061128 @@ -1071,15 +1078,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8651100480 A.U. - DMX 0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8651100480 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8651100480 A.U. Dipole moment 2.1989070294 Debye(s) - DMX 0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1989070294 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1989070294 DEBYE(S) @@ -1103,8 +1110,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -1118,7 +1125,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 0.6s + Forming initial guess at 0.9s Loading old vectors from job with title : @@ -1126,7 +1133,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 0.6s + Starting SCF solution at 0.9s @@ -1141,56 +1148,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7663991473 8.18D-01 4.39D-01 0.6 - 2 -75.8107695672 2.11D-01 7.81D-02 0.6 - 3 -75.8154266454 1.69D-02 6.32D-03 0.6 - 4 -75.8154537507 9.36D-05 4.82D-05 0.6 - 5 -75.8154537522 8.42D-08 2.94D-08 0.7 + 1 -75.7663991473 8.18D-01 4.39D-01 0.9 + 2 -75.8107695672 2.11D-01 7.81D-02 0.9 + 3 -75.8154266454 1.69D-02 6.32D-03 1.0 + 4 -75.8154537507 9.36D-05 4.82D-05 1.0 + 5 -75.8154537522 8.42D-08 2.94D-08 1.2 Final RHF results ------------------ - Total SCF energy = -75.815453752191 - One-electron energy = -124.161260525027 - Two-electron energy = 38.321073283270 - Nuclear repulsion energy = 10.024733489567 + Total SCF energy = -75.815453752192 + One-electron energy = -124.161260525017 + Two-electron energy = 38.321073283266 + Nuclear repulsion energy = 10.024733489559 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5521 - 2 -1.4174 - 3 -0.7285 - 4 -0.5551 - 5 -0.5064 - 6 0.1630 - 7 0.3145 - 8 0.9230 - 9 1.0999 - 10 1.1655 - 11 1.2866 - 12 1.4593 - 13 1.6397 - 14 2.0144 - 15 2.0176 + 1 -20.5521 + 2 -1.4174 + 3 -0.7285 + 4 -0.5551 + 5 -0.5064 + 6 0.1630 + 7 0.3145 + 8 0.9230 + 9 1.0999 + 10 1.1655 + 11 1.2866 + 12 1.4593 + 13 1.6397 + 14 2.0144 + 15 2.0176 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.417416D+00 - MO Center= -1.8D-01, -1.2D-15, -7.4D-02, r^2= 4.2D-01 + MO Center= -1.8D-01, 6.1D-16, -7.4D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469562 1 O s 6 0.358632 1 O s 16 0.245884 2 H s 1 -0.209679 1 O s Vector 3 Occ=2.000000D+00 E=-7.285193D-01 - MO Center= 1.8D-01, -3.3D-15, 2.9D-02, r^2= 6.7D-01 + MO Center= 1.8D-01, 2.0D-15, 2.9D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.478099 1 O px 6 0.310340 1 O s @@ -1198,7 +1205,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.233315 1 O pz 18 0.159199 3 H s Vector 4 Occ=2.000000D+00 E=-5.550968D-01 - MO Center= 1.1D-01, -7.1D-17, 6.3D-02, r^2= 8.5D-01 + MO Center= 1.1D-01, 4.0D-16, 6.3D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.512075 1 O pz 9 0.381820 1 O pz @@ -1206,13 +1213,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.184697 3 H s 3 -0.159231 1 O px Vector 5 Occ=2.000000D+00 E=-5.064436D-01 - MO Center= -3.5D-02, 8.8D-15, 9.4D-02, r^2= 5.9D-01 + MO Center= -3.5D-02, -5.0D-15, 9.4D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646995 1 O py 8 0.503197 1 O py Vector 6 Occ=0.000000D+00 E= 1.629508D-01 - MO Center= 7.5D-01, -4.4D-16, -5.9D-01, r^2= 1.9D+00 + MO Center= 7.5D-01, 1.7D-16, -5.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.141229 3 H s 6 -1.008857 1 O s @@ -1221,7 +1228,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.212782 1 O pz 18 0.156672 3 H s Vector 7 Occ=0.000000D+00 E= 3.144620D-01 - MO Center= -8.2D-01, -2.8D-16, -6.2D-01, r^2= 2.1D+00 + MO Center= -8.2D-01, 4.8D-18, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.260427 2 H s 6 -1.452468 1 O s @@ -1229,17 +1236,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.231104 1 O pz 3 0.229305 1 O px Vector 8 Occ=0.000000D+00 E= 9.229521D-01 - MO Center= 8.9D-01, -2.3D-17, -4.9D-01, r^2= 1.3D+00 + MO Center= 8.9D-01, -2.5D-17, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.144934 3 H s 18 -1.131643 3 H s 6 -0.677435 1 O s 9 0.267514 1 O pz - 5 -0.235394 1 O pz 12 0.222665 1 O dxz - 2 0.222437 1 O s 16 0.205631 2 H s + 5 -0.235394 1 O pz 2 0.222437 1 O s + 12 0.222665 1 O dxz 16 0.205631 2 H s 3 0.156897 1 O px 7 0.151949 1 O px Vector 9 Occ=0.000000D+00 E= 1.099861D+00 - MO Center= 3.2D-01, -5.4D-15, 4.7D-01, r^2= 1.2D+00 + MO Center= 3.2D-01, 4.1D-15, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.940556 1 O pz 7 0.819117 1 O px @@ -1249,33 +1256,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.273776 1 O dzz 17 0.273215 2 H s Vector 10 Occ=0.000000D+00 E= 1.165526D+00 - MO Center= -2.1D-02, 2.0D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.1D-02, -2.6D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040326 1 O py 4 -0.957315 1 O py Vector 11 Occ=0.000000D+00 E= 1.286605D+00 - MO Center= -2.9D-01, 1.6D-17, 2.9D-01, r^2= 1.1D+00 + MO Center= -2.9D-01, -8.7D-17, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.456521 1 O px 6 -1.455735 1 O s + 6 -1.455735 1 O s 7 1.456521 1 O px 17 0.944452 2 H s 16 0.630284 2 H s 3 -0.572472 1 O px 5 0.560369 1 O pz 19 -0.455131 3 H s 2 0.325270 1 O s 12 0.207100 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.459331D+00 - MO Center= -7.4D-03, 3.3D-15, -3.3D-01, r^2= 1.3D+00 + MO Center= -7.4D-03, -1.6D-15, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.767922 1 O s 2 -1.359117 1 O s 17 -1.316809 2 H s 9 -1.062378 1 O pz 10 -0.653826 1 O dxx 16 -0.447146 2 H s 18 -0.427328 3 H s 15 -0.394627 1 O dzz - 5 0.336396 1 O pz 19 -0.286792 3 H s + 5 0.336396 1 O pz 3 -0.286539 1 O px Vector 13 Occ=0.000000D+00 E= 1.639723D+00 - MO Center= -4.4D-01, 8.9D-17, -1.8D-01, r^2= 7.8D-01 + MO Center= -4.4D-01, -2.1D-16, -1.8D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.612757 1 O s 17 -1.300298 2 H s @@ -1285,14 +1292,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.379870 1 O pz 9 -0.244721 1 O pz Vector 14 Occ=0.000000D+00 E= 2.014420D+00 - MO Center= -1.2D-02, -6.2D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.2D-02, 4.1D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000970 1 O dzz 10 -0.600057 1 O dxx 13 -0.354112 1 O dyy 6 -0.211558 1 O s Vector 15 Occ=0.000000D+00 E= 2.017567D+00 - MO Center= -1.0D-02, 2.3D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.0D-02, -1.6D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.533229 1 O dxy 14 0.803556 1 O dyz @@ -1304,9 +1311,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.257856320357 0.000000000000 1.598319713839 - 0.000000000000 6.654621971364 0.000000000000 - 1.598319713839 0.000000000000 4.396765651007 + 2.257856320356 0.000000000000 1.598319713831 + 0.000000000000 6.654621971359 0.000000000000 + 1.598319713831 0.000000000000 4.396765651004 Mulliken analysis of the total density -------------------------------------- @@ -1322,14 +1329,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.176221 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.854543 0.000000 0.000000 2 2 0 0 -2.924946 0.000000 4.345894 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.525574 0.000000 -1.507260 2 0 2 0 -5.315482 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -1377,8 +1384,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -1392,7 +1399,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 0.8s + Forming initial guess at 1.2s Loading old vectors from job with title : @@ -1400,7 +1407,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 0.8s + Starting SCF solution at 1.2s @@ -1415,55 +1422,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8716934013 1.22D-01 4.71D-02 0.7 - 2 -75.8726228249 9.29D-03 3.83D-03 0.7 - 3 -75.8726326227 4.32D-05 1.90D-05 0.8 - 4 -75.8726326230 2.29D-08 1.19D-08 0.8 + 1 -75.8716934013 1.22D-01 4.71D-02 1.2 + 2 -75.8726228249 9.29D-03 3.83D-03 1.2 + 3 -75.8726326227 4.32D-05 1.90D-05 1.3 + 4 -75.8726326230 2.29D-08 1.19D-08 1.4 Final RHF results ------------------ - Total SCF energy = -75.872632623035 - One-electron energy = -123.922391243708 - Two-electron energy = 38.219504433192 - Nuclear repulsion energy = 9.830254187480 + Total SCF energy = -75.872632623036 + One-electron energy = -123.922391243700 + Two-electron energy = 38.219504433189 + Nuclear repulsion energy = 9.830254187475 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5529 - 2 -1.4002 - 3 -0.7256 - 4 -0.5585 - 5 -0.5045 - 6 0.1736 - 7 0.3135 - 8 0.9351 - 9 1.1088 - 10 1.1664 - 11 1.2771 - 12 1.4511 - 13 1.5813 - 14 2.0152 - 15 2.0190 + 1 -20.5529 + 2 -1.4002 + 3 -0.7256 + 4 -0.5585 + 5 -0.5045 + 6 0.1736 + 7 0.3135 + 8 0.9351 + 9 1.1088 + 10 1.1664 + 11 1.2771 + 12 1.4511 + 13 1.5813 + 14 2.0152 + 15 2.0190 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.400197D+00 - MO Center= -1.6D-01, -1.2D-15, -7.1D-02, r^2= 4.4D-01 + MO Center= -1.6D-01, 6.2D-16, -7.1D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471385 1 O s 6 0.377628 1 O s 16 0.228293 2 H s 1 -0.209292 1 O s Vector 3 Occ=2.000000D+00 E=-7.256455D-01 - MO Center= 1.6D-01, -3.3D-15, 4.1D-03, r^2= 6.9D-01 + MO Center= 1.6D-01, 2.1D-15, 4.1D-03, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484340 1 O px 6 0.276661 1 O s @@ -1471,7 +1478,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.209897 1 O pz 18 0.168801 3 H s Vector 4 Occ=2.000000D+00 E=-5.584988D-01 - MO Center= 9.5D-02, -1.8D-17, 8.5D-02, r^2= 8.2D-01 + MO Center= 9.5D-02, 3.8D-16, 8.5D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.520852 1 O pz 9 0.386766 1 O pz @@ -1479,13 +1486,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.171531 3 H s Vector 5 Occ=2.000000D+00 E=-5.044782D-01 - MO Center= -3.0D-02, 8.8D-15, 9.4D-02, r^2= 6.0D-01 + MO Center= -3.0D-02, -5.0D-15, 9.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644965 1 O py 8 0.505463 1 O py Vector 6 Occ=0.000000D+00 E= 1.735801D-01 - MO Center= 7.1D-01, -4.8D-16, -6.0D-01, r^2= 2.0D+00 + MO Center= 7.1D-01, 2.6D-16, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.168490 3 H s 6 -1.080206 1 O s @@ -1494,7 +1501,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.212071 1 O pz Vector 7 Occ=0.000000D+00 E= 3.135412D-01 - MO Center= -7.8D-01, -2.1D-16, -6.2D-01, r^2= 2.2D+00 + MO Center= -7.8D-01, -1.9D-17, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.169829 2 H s 6 -1.301812 1 O s @@ -1502,17 +1509,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.245644 1 O px 9 0.218712 1 O pz Vector 8 Occ=0.000000D+00 E= 9.351024D-01 - MO Center= 8.3D-01, 6.0D-17, -4.4D-01, r^2= 1.3D+00 + MO Center= 8.3D-01, 3.2D-17, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.131295 3 H s 19 -1.103459 3 H s 6 0.642953 1 O s 9 -0.239506 1 O pz - 12 -0.233314 1 O dxz 5 0.232298 1 O pz + 5 0.232298 1 O pz 12 -0.233314 1 O dxz 16 -0.223830 2 H s 2 -0.220888 1 O s 7 -0.202522 1 O px 3 -0.153272 1 O px Vector 9 Occ=0.000000D+00 E= 1.108823D+00 - MO Center= 3.0D-01, -4.6D-15, 4.7D-01, r^2= 1.2D+00 + MO Center= 3.0D-01, 3.5D-15, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.960025 1 O s 9 0.916262 1 O pz @@ -1522,13 +1529,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.277538 1 O dyy 3 -0.257913 1 O px Vector 10 Occ=0.000000D+00 E= 1.166353D+00 - MO Center= -1.8D-02, 2.4D-16, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.8D-02, -1.2D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039182 1 O py 4 -0.958824 1 O py Vector 11 Occ=0.000000D+00 E= 1.277079D+00 - MO Center= -2.7D-01, 1.3D-15, 2.7D-01, r^2= 1.1D+00 + MO Center= -2.7D-01, -7.8D-16, 2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.423946 1 O px 6 -1.319088 1 O s @@ -1538,7 +1545,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.211677 1 O dxz 10 0.163199 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.451075D+00 - MO Center= 2.7D-02, 2.8D-15, -3.2D-01, r^2= 1.3D+00 + MO Center= 2.7D-02, -1.6D-15, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.597536 1 O s 2 -1.316389 1 O s @@ -1548,7 +1555,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.374943 3 H s 5 0.352600 1 O pz Vector 13 Occ=0.000000D+00 E= 1.581284D+00 - MO Center= -4.8D-01, 7.6D-17, -2.1D-01, r^2= 8.2D-01 + MO Center= -4.8D-01, -2.2D-16, -2.1D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.702742 1 O s 17 -1.373505 2 H s @@ -1558,14 +1565,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.383639 1 O pz 9 -0.280225 1 O pz Vector 14 Occ=0.000000D+00 E= 2.015201D+00 - MO Center= -1.1D-02, -6.0D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.1D-02, 4.2D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004006 1 O dzz 10 -0.590932 1 O dxx 13 -0.361649 1 O dyy 6 -0.221574 1 O s Vector 15 Occ=0.000000D+00 E= 2.018976D+00 - MO Center= -7.3D-03, 2.2D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -7.3D-03, -1.8D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.557119 1 O dxy 14 0.756673 1 O dyz @@ -1577,9 +1584,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.219019748590 0.000000000000 1.385210423163 - 0.000000000000 6.540158226343 0.000000000000 - 1.385210423163 0.000000000000 4.321138477753 + 2.219019748589 0.000000000000 1.385210423156 + 0.000000000000 6.540158226339 0.000000000000 + 1.385210423156 0.000000000000 4.321138477750 Mulliken analysis of the total density -------------------------------------- @@ -1595,14 +1602,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.150668 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.856298 0.000000 0.000000 2 2 0 0 -2.957883 0.000000 4.275019 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.457053 0.000000 -1.306292 2 0 2 0 -5.326636 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -1650,8 +1657,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -1665,7 +1672,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 0.9s + Forming initial guess at 1.5s Loading old vectors from job with title : @@ -1673,7 +1680,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 0.9s + Starting SCF solution at 1.5s @@ -1688,55 +1695,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9159706379 1.17D-01 4.83D-02 0.9 - 2 -75.9168715384 9.15D-03 3.70D-03 0.9 - 3 -75.9168811969 4.04D-05 1.78D-05 0.9 - 4 -75.9168811971 1.94D-08 1.26D-08 1.0 + 1 -75.9159706379 1.17D-01 4.83D-02 1.5 + 2 -75.9168715384 9.15D-03 3.70D-03 1.5 + 3 -75.9168811969 4.04D-05 1.78D-05 1.6 + 4 -75.9168811971 1.94D-08 1.26D-08 1.7 Final RHF results ------------------ Total SCF energy = -75.916881197142 - One-electron energy = -123.720581562688 - Two-electron energy = 38.133954718736 - Nuclear repulsion energy = 9.669745646810 + One-electron energy = -123.720581562683 + Two-electron energy = 38.133954718734 + Nuclear repulsion energy = 9.669745646806 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5539 - 2 -1.3851 - 3 -0.7229 - 4 -0.5616 - 5 -0.5028 - 6 0.1835 - 7 0.3124 - 8 0.9494 - 9 1.1166 - 10 1.1670 - 11 1.2654 - 12 1.4433 - 13 1.5276 - 14 2.0163 - 15 2.0210 + 1 -20.5539 + 2 -1.3851 + 3 -0.7229 + 4 -0.5616 + 5 -0.5028 + 6 0.1835 + 7 0.3124 + 8 0.9494 + 9 1.1166 + 10 1.1670 + 11 1.2654 + 12 1.4433 + 13 1.5276 + 14 2.0163 + 15 2.0210 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.385134D+00 - MO Center= -1.4D-01, -1.2D-15, -6.8D-02, r^2= 4.6D-01 + MO Center= -1.4D-01, 6.4D-16, -6.8D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472770 1 O s 6 0.393974 1 O s 16 0.211581 2 H s 1 -0.209145 1 O s Vector 3 Occ=2.000000D+00 E=-7.228756D-01 - MO Center= 1.4D-01, -3.4D-15, -2.1D-02, r^2= 7.1D-01 + MO Center= 1.4D-01, 2.1D-15, -2.1D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490281 1 O px 7 0.273436 1 O px @@ -1744,7 +1751,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.183966 1 O pz 18 0.178757 3 H s Vector 4 Occ=2.000000D+00 E=-5.616448D-01 - MO Center= 7.9D-02, 3.5D-17, 1.1D-01, r^2= 7.8D-01 + MO Center= 7.9D-02, 3.6D-16, 1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.529476 1 O pz 9 0.391311 1 O pz @@ -1752,13 +1759,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.158029 3 H s Vector 5 Occ=2.000000D+00 E=-5.027510D-01 - MO Center= -2.6D-02, 8.9D-15, 9.4D-02, r^2= 6.0D-01 + MO Center= -2.6D-02, -5.1D-15, 9.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643280 1 O py 8 0.507344 1 O py Vector 6 Occ=0.000000D+00 E= 1.834611D-01 - MO Center= 6.7D-01, -5.4D-16, -6.1D-01, r^2= 2.1D+00 + MO Center= 6.7D-01, 2.4D-16, -6.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.190292 3 H s 6 -1.153784 1 O s @@ -1767,7 +1774,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.196993 1 O px Vector 7 Occ=0.000000D+00 E= 3.124154D-01 - MO Center= -7.3D-01, -1.5D-16, -6.2D-01, r^2= 2.2D+00 + MO Center= -7.3D-01, -1.4D-17, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.075664 2 H s 6 -1.142046 1 O s @@ -1775,7 +1782,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.262338 1 O px 9 0.201358 1 O pz Vector 8 Occ=0.000000D+00 E= 9.493764D-01 - MO Center= 7.7D-01, -7.5D-17, -3.9D-01, r^2= 1.3D+00 + MO Center= 7.7D-01, -2.6D-16, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.130408 3 H s 19 -1.052836 3 H s @@ -1785,7 +1792,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.209711 1 O pz Vector 9 Occ=0.000000D+00 E= 1.116609D+00 - MO Center= 2.8D-01, -6.1D-15, 4.7D-01, r^2= 1.2D+00 + MO Center= 2.8D-01, 4.8D-15, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.118417 1 O s 9 0.891683 1 O pz @@ -1795,13 +1802,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.292147 1 O dzz 10 -0.233865 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.166952D+00 - MO Center= -1.6D-02, 2.4D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.6D-02, -4.0D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038220 1 O py 4 -0.960065 1 O py Vector 11 Occ=0.000000D+00 E= 1.265382D+00 - MO Center= -2.6D-01, 1.1D-15, 2.3D-01, r^2= 1.1D+00 + MO Center= -2.6D-01, -1.0D-15, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.352267 1 O px 6 -1.142187 1 O s @@ -1811,7 +1818,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.215665 1 O dxz 10 0.176838 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.443304D+00 - MO Center= 7.2D-02, 2.1D-15, -3.1D-01, r^2= 1.2D+00 + MO Center= 7.2D-02, 2.2D-16, -3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.391198 1 O s 2 -1.252434 1 O s @@ -1821,7 +1828,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.370566 1 O px 15 -0.363280 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.527596D+00 - MO Center= -5.3D-01, 2.7D-16, -2.3D-01, r^2= 8.9D-01 + MO Center= -5.3D-01, -2.8D-16, -2.3D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.898260 1 O s 17 -1.468697 2 H s @@ -1831,14 +1838,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.354740 1 O pz 12 0.348577 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.016263D+00 - MO Center= -9.4D-03, -6.6D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.4D-03, 4.0D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006360 1 O dzz 10 -0.583137 1 O dxx 13 -0.368267 1 O dyy 6 -0.227675 1 O s Vector 15 Occ=0.000000D+00 E= 2.020990D+00 - MO Center= -4.9D-03, 2.5D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -4.9D-03, -1.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.584652 1 O dxy 14 0.697624 1 O dyz @@ -1850,9 +1857,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.185731260202 0.000000000000 1.172101131101 - 0.000000000000 6.442046450890 0.000000000000 - 1.172101131101 0.000000000000 4.256315190688 + 2.185731260201 0.000000000000 1.172101131095 + 0.000000000000 6.442046450887 0.000000000000 + 1.172101131095 0.000000000000 4.256315190686 Mulliken analysis of the total density -------------------------------------- @@ -1868,7 +1875,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.125894 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -1923,8 +1930,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -1938,7 +1945,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 1.2s + Forming initial guess at 1.8s Loading old vectors from job with title : @@ -1946,7 +1953,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 1.2s + Starting SCF solution at 1.8s @@ -1961,55 +1968,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9497212260 1.12D-01 4.85D-02 1.0 - 2 -75.9505958350 8.92D-03 3.43D-03 1.0 - 3 -75.9506050716 3.70D-05 1.63D-05 1.1 - 4 -75.9506050718 1.59D-08 9.62D-09 1.1 + 1 -75.9497212260 1.12D-01 4.85D-02 1.8 + 2 -75.9505958350 8.92D-03 3.43D-03 1.8 + 3 -75.9506050716 3.70D-05 1.63D-05 1.9 + 4 -75.9506050718 1.59D-08 9.62D-09 2.0 Final RHF results ------------------ Total SCF energy = -75.950605071805 - One-electron energy = -123.554499019355 - Two-electron energy = 38.063758459916 - Nuclear repulsion energy = 9.540135487635 + One-electron energy = -123.554499019351 + Two-electron energy = 38.063758459914 + Nuclear repulsion energy = 9.540135487632 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5550 - 2 -1.3724 - 3 -0.7203 - 4 -0.5645 - 5 -0.5013 - 6 0.1924 - 7 0.3111 - 8 0.9657 - 9 1.1230 - 10 1.1674 - 11 1.2507 - 12 1.4353 - 13 1.4825 - 14 2.0174 - 15 2.0233 + 1 -20.5550 + 2 -1.3724 + 3 -0.7203 + 4 -0.5645 + 5 -0.5013 + 6 0.1924 + 7 0.3111 + 8 0.9657 + 9 1.1230 + 10 1.1674 + 11 1.2507 + 12 1.4353 + 13 1.4825 + 14 2.0174 + 15 2.0233 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.372392D+00 - MO Center= -1.2D-01, -1.2D-15, -6.5D-02, r^2= 4.7D-01 + MO Center= -1.2D-01, 6.1D-16, -6.5D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473823 1 O s 6 0.407623 1 O s 1 -0.209153 1 O s 16 0.195687 2 H s Vector 3 Occ=2.000000D+00 E=-7.203143D-01 - MO Center= 1.2D-01, -3.4D-15, -4.4D-02, r^2= 7.3D-01 + MO Center= 1.2D-01, 2.2D-15, -4.4D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495762 1 O px 7 0.282659 1 O px @@ -2017,7 +2024,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.188964 3 H s 5 0.155412 1 O pz Vector 4 Occ=2.000000D+00 E=-5.644560D-01 - MO Center= 6.3D-02, 8.1D-17, 1.3D-01, r^2= 7.6D-01 + MO Center= 6.3D-02, 2.7D-16, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537630 1 O pz 9 0.395390 1 O pz @@ -2025,13 +2032,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.153537 1 O s Vector 5 Occ=2.000000D+00 E=-5.012801D-01 - MO Center= -2.1D-02, 9.0D-15, 9.4D-02, r^2= 6.0D-01 + MO Center= -2.1D-02, -5.0D-15, 9.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641916 1 O py 8 0.508869 1 O py Vector 6 Occ=0.000000D+00 E= 1.923674D-01 - MO Center= 6.0D-01, -5.7D-16, -6.2D-01, r^2= 2.2D+00 + MO Center= 6.0D-01, 2.1D-16, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.227683 1 O s 19 -1.203469 3 H s @@ -2040,7 +2047,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.171144 1 O px Vector 7 Occ=0.000000D+00 E= 3.111284D-01 - MO Center= -6.6D-01, -1.0D-16, -6.2D-01, r^2= 2.3D+00 + MO Center= -6.6D-01, -4.2D-17, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.976073 2 H s 6 -0.970152 1 O s @@ -2048,7 +2055,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.278937 1 O px 9 0.178396 1 O pz Vector 8 Occ=0.000000D+00 E= 9.656608D-01 - MO Center= 7.1D-01, -1.0D-16, -3.4D-01, r^2= 1.3D+00 + MO Center= 7.1D-01, -8.6D-17, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.127452 3 H s 19 -0.990713 3 H s @@ -2058,7 +2065,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.177855 1 O pz Vector 9 Occ=0.000000D+00 E= 1.123046D+00 - MO Center= 2.5D-01, -7.0D-15, 4.6D-01, r^2= 1.2D+00 + MO Center= 2.5D-01, 6.3D-15, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.259587 1 O s 9 0.867519 1 O pz @@ -2068,13 +2075,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.300173 1 O dzz 10 -0.231625 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167376D+00 - MO Center= -1.3D-02, 3.4D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.3D-02, -4.0D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037432 1 O py 4 -0.961062 1 O py Vector 11 Occ=0.000000D+00 E= 1.250696D+00 - MO Center= -2.4D-01, 7.2D-16, 1.8D-01, r^2= 1.1D+00 + MO Center= -2.4D-01, -1.1D-15, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.226374 1 O px 6 -0.931564 1 O s @@ -2084,7 +2091,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.190090 1 O dxx 2 0.163932 1 O s Vector 12 Occ=0.000000D+00 E= 1.435305D+00 - MO Center= 1.3D-01, 2.4D-15, -2.7D-01, r^2= 1.2D+00 + MO Center= 1.3D-01, -1.1D-15, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.013309 1 O s 2 -1.111177 1 O s @@ -2094,7 +2101,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.389269 3 H s 7 0.374093 1 O px Vector 13 Occ=0.000000D+00 E= 1.482469D+00 - MO Center= -5.7D-01, 6.9D-16, -2.5D-01, r^2= 1.0D+00 + MO Center= -5.7D-01, -2.9D-16, -2.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.336789 1 O s 17 -1.585306 2 H s @@ -2104,14 +2111,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.359302 1 O dyy 12 0.266618 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.017428D+00 - MO Center= -7.8D-03, -6.5D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -7.8D-03, 4.5D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008149 1 O dzz 10 -0.576703 1 O dxx 13 -0.373853 1 O dyy 6 -0.231135 1 O s Vector 15 Occ=0.000000D+00 E= 2.023337D+00 - MO Center= -2.8D-03, 2.7D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.8D-03, -1.8D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.615806 1 O dxy 14 0.622539 1 O dyz @@ -2123,9 +2130,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.157990855192 0.000000000000 0.958991837654 - 0.000000000000 6.360286645004 0.000000000000 - 0.958991837654 0.000000000000 4.202295789812 + 2.157990855192 0.000000000000 0.958991837649 + 0.000000000000 6.360286645002 0.000000000000 + 0.958991837649 0.000000000000 4.202295789810 Mulliken analysis of the total density -------------------------------------- @@ -2141,7 +2148,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.101855 0.000000 0.217748 1 0 1 0 0.000000 0.000000 0.000000 @@ -2196,8 +2203,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -2211,7 +2218,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 1.3s + Forming initial guess at 2.1s Loading old vectors from job with title : @@ -2219,7 +2226,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 1.3s + Starting SCF solution at 2.1s @@ -2234,55 +2241,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9747671758 1.09D-01 4.57D-02 1.2 - 2 -75.9756193758 8.63D-03 3.34D-03 1.2 - 3 -75.9756280196 3.29D-05 1.52D-05 1.2 - 4 -75.9756280197 1.25D-08 5.79D-09 1.3 + 1 -75.9747671758 1.09D-01 4.57D-02 2.1 + 2 -75.9756193758 8.63D-03 3.34D-03 2.1 + 3 -75.9756280196 3.29D-05 1.52D-05 2.2 + 4 -75.9756280197 1.25D-08 5.79D-09 2.3 Final RHF results ------------------ - Total SCF energy = -75.975628019748 - One-electron energy = -123.423012110550 + Total SCF energy = -75.975628019747 + One-electron energy = -123.423012110547 Two-electron energy = 38.008333318074 - Nuclear repulsion energy = 9.439050772727 + Nuclear repulsion energy = 9.439050772726 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5561 - 2 -1.3621 - 3 -0.7181 - 4 -0.5668 - 5 -0.5001 - 6 0.2000 - 7 0.3098 - 8 0.9836 - 9 1.1280 - 10 1.1677 - 11 1.2325 - 12 1.4239 - 13 1.4516 - 14 2.0185 - 15 2.0257 + 1 -20.5561 + 2 -1.3621 + 3 -0.7181 + 4 -0.5668 + 5 -0.5001 + 6 0.2000 + 7 0.3098 + 8 0.9836 + 9 1.1280 + 10 1.1677 + 11 1.2325 + 12 1.4239 + 13 1.4516 + 14 2.0185 + 15 2.0257 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.362086D+00 - MO Center= -9.5D-02, -1.3D-15, -6.3D-02, r^2= 4.8D-01 + MO Center= -9.5D-02, 6.1D-16, -6.3D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474613 1 O s 6 0.418557 1 O s 1 -0.209245 1 O s 16 0.180551 2 H s Vector 3 Occ=2.000000D+00 E=-7.180754D-01 - MO Center= 9.9D-02, -3.4D-15, -6.4D-02, r^2= 7.4D-01 + MO Center= 9.9D-02, 2.2D-15, -6.4D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500581 1 O px 7 0.290582 1 O px @@ -2290,7 +2297,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.159935 1 O s Vector 4 Occ=2.000000D+00 E=-5.668477D-01 - MO Center= 4.8D-02, 1.2D-16, 1.5D-01, r^2= 7.3D-01 + MO Center= 4.8D-02, 2.5D-16, 1.5D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.544929 1 O pz 9 0.398904 1 O pz @@ -2298,13 +2305,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.157262 1 O s Vector 5 Occ=2.000000D+00 E=-5.000820D-01 - MO Center= -1.6D-02, 9.0D-15, 9.5D-02, r^2= 6.0D-01 + MO Center= -1.6D-02, -5.0D-15, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640851 1 O py 8 0.510060 1 O py Vector 6 Occ=0.000000D+00 E= 2.000374D-01 - MO Center= 5.1D-01, -6.1D-16, -6.3D-01, r^2= 2.3D+00 + MO Center= 5.1D-01, 2.0D-16, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.298644 1 O s 19 -1.204005 3 H s @@ -2312,7 +2319,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.231095 1 O px 5 -0.211187 1 O pz Vector 7 Occ=0.000000D+00 E= 3.097757D-01 - MO Center= -5.6D-01, -6.1D-17, -6.2D-01, r^2= 2.4D+00 + MO Center= -5.6D-01, -8.5D-18, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.868799 2 H s 19 -0.952359 3 H s @@ -2320,7 +2327,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.294715 1 O px Vector 8 Occ=0.000000D+00 E= 9.835613D-01 - MO Center= 6.3D-01, -1.0D-16, -2.7D-01, r^2= 1.3D+00 + MO Center= 6.3D-01, 8.4D-18, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.119046 3 H s 19 -0.913330 3 H s @@ -2329,7 +2336,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.201914 1 O pz 2 -0.195009 1 O s Vector 9 Occ=0.000000D+00 E= 1.128019D+00 - MO Center= 2.1D-01, -4.5D-15, 4.4D-01, r^2= 1.3D+00 + MO Center= 2.1D-01, 4.5D-15, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.380001 1 O s 9 0.843893 1 O pz @@ -2339,13 +2346,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.307230 1 O dzz 18 0.246868 3 H s Vector 10 Occ=0.000000D+00 E= 1.167666D+00 - MO Center= -1.0D-02, 2.1D-16, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.0D-02, -1.7D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036811 1 O py 4 -0.961834 1 O py Vector 11 Occ=0.000000D+00 E= 1.232541D+00 - MO Center= -2.4D-01, 2.0D-16, 9.1D-02, r^2= 1.1D+00 + MO Center= -2.4D-01, -1.9D-15, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.036122 1 O px 16 0.932445 2 H s @@ -2355,7 +2362,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.202456 1 O dxx 17 0.187865 2 H s Vector 12 Occ=0.000000D+00 E= 1.423924D+00 - MO Center= 1.2D-01, 1.9D-15, -1.5D-01, r^2= 1.1D+00 + MO Center= 1.2D-01, -6.6D-16, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.939763 1 O s 7 0.872468 1 O px @@ -2365,24 +2372,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.315125 3 H s 15 -0.210806 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.451575D+00 - MO Center= -5.0D-01, 2.2D-15, -3.3D-01, r^2= 1.2D+00 + MO Center= -5.0D-01, -7.6D-16, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.214147 1 O s 17 -1.614336 2 H s - 2 -1.330713 1 O s 9 -0.868558 1 O pz - 7 -0.865877 1 O px 3 0.577095 1 O px + 2 -1.330713 1 O s 7 -0.865877 1 O px + 9 -0.868558 1 O pz 3 0.577095 1 O px 5 0.477503 1 O pz 10 -0.434303 1 O dxx 13 -0.356334 1 O dyy 15 -0.355079 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.018543D+00 - MO Center= -6.2D-03, -6.6D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -6.2D-03, 4.2D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009469 1 O dzz 10 -0.571619 1 O dxx 13 -0.378350 1 O dyy 6 -0.232914 1 O s Vector 15 Occ=0.000000D+00 E= 2.025736D+00 - MO Center= -1.2D-03, 3.0D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.2D-03, -2.1D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.649661 1 O dxy 14 0.526818 1 O dyz @@ -2394,9 +2401,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.135798533561 0.000000000000 0.745882542822 - 0.000000000000 6.294878808686 0.000000000000 - 0.745882542822 0.000000000000 4.159080275125 + 2.135798533561 0.000000000000 0.745882542818 + 0.000000000000 6.294878808685 0.000000000000 + 0.745882542818 0.000000000000 4.159080275124 Mulliken analysis of the total density -------------------------------------- @@ -2412,7 +2419,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.078472 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 @@ -2467,8 +2474,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -2482,7 +2489,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 1.5s + Forming initial guess at 2.4s Loading old vectors from job with title : @@ -2490,7 +2497,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 1.5s + Starting SCF solution at 2.4s @@ -2505,62 +2512,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9924582502 1.05D-01 4.70D-02 1.3 - 2 -75.9932935454 7.88D-03 3.18D-03 1.3 - 3 -75.9933007453 2.74D-05 1.39D-05 1.4 - 4 -75.9933007454 1.06D-08 4.36D-09 1.4 + 1 -75.9924582502 1.05D-01 4.70D-02 2.4 + 2 -75.9932935454 7.88D-03 3.18D-03 2.4 + 3 -75.9933007453 2.74D-05 1.39D-05 2.5 + 4 -75.9933007454 1.06D-08 4.36D-09 2.6 Final RHF results ------------------ - Total SCF energy = -75.993300745417 - One-electron energy = -123.325205109418 + Total SCF energy = -75.993300745415 + One-electron energy = -123.325205109416 Two-electron energy = 37.967197736781 - Nuclear repulsion energy = 9.364706627221 + Nuclear repulsion energy = 9.364706627220 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5569 - 2 -1.3543 - 3 -0.7163 - 4 -0.5687 - 5 -0.4992 - 6 0.2062 - 7 0.3085 - 8 1.0021 - 9 1.1314 - 10 1.1679 - 11 1.2119 - 12 1.4068 - 13 1.4384 - 14 2.0195 - 15 2.0279 + 1 -20.5569 + 2 -1.3543 + 3 -0.7163 + 4 -0.5687 + 5 -0.4992 + 6 0.2062 + 7 0.3085 + 8 1.0021 + 9 1.1314 + 10 1.1679 + 11 1.2119 + 12 1.4068 + 13 1.4384 + 14 2.0195 + 15 2.0279 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.354296D+00 - MO Center= -6.9D-02, -1.3D-15, -6.1D-02, r^2= 4.9D-01 + MO Center= -6.9D-02, 6.0D-16, -6.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475183 1 O s 6 0.426764 1 O s 1 -0.209363 1 O s 16 0.166126 2 H s Vector 3 Occ=2.000000D+00 E=-7.162725D-01 - MO Center= 7.2D-02, -3.4D-15, -8.1D-02, r^2= 7.5D-01 + MO Center= 7.2D-02, 2.2D-15, -8.1D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504500 1 O px 7 0.296897 1 O px 16 -0.249020 2 H s 18 0.209425 3 H s Vector 4 Occ=2.000000D+00 E=-5.687355D-01 - MO Center= 3.4D-02, 1.5D-16, 1.6D-01, r^2= 7.1D-01 + MO Center= 3.4D-02, 2.3D-16, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.550940 1 O pz 9 0.401723 1 O pz @@ -2568,13 +2575,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.160273 1 O s Vector 5 Occ=2.000000D+00 E=-4.991707D-01 - MO Center= -1.2D-02, 9.1D-15, 9.5D-02, r^2= 6.0D-01 + MO Center= -1.2D-02, -5.0D-15, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640068 1 O py 8 0.510938 1 O py Vector 6 Occ=0.000000D+00 E= 2.061807D-01 - MO Center= 4.0D-01, -6.5D-16, -6.4D-01, r^2= 2.4D+00 + MO Center= 4.0D-01, 2.3D-16, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.361626 1 O s 19 -1.187376 3 H s @@ -2582,7 +2589,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.211357 1 O pz 7 0.175852 1 O px Vector 7 Occ=0.000000D+00 E= 3.085049D-01 - MO Center= -4.3D-01, -4.4D-17, -6.2D-01, r^2= 2.6D+00 + MO Center= -4.3D-01, 8.3D-18, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.751593 2 H s 19 -1.068789 3 H s @@ -2590,7 +2597,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.308590 1 O px Vector 8 Occ=0.000000D+00 E= 1.002100D+00 - MO Center= 5.2D-01, 3.6D-17, -1.9D-01, r^2= 1.3D+00 + MO Center= 5.2D-01, -1.5D-16, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.097361 3 H s 19 -0.814360 3 H s @@ -2599,7 +2606,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.174103 1 O pz 2 -0.169849 1 O s Vector 9 Occ=0.000000D+00 E= 1.131425D+00 - MO Center= 1.7D-01, -1.4D-14, 4.1D-01, r^2= 1.3D+00 + MO Center= 1.7D-01, 1.1D-14, 4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.476633 1 O s 2 -0.851502 1 O s @@ -2609,13 +2616,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.312970 1 O dzz 18 0.282283 3 H s Vector 10 Occ=0.000000D+00 E= 1.167856D+00 - MO Center= -7.2D-03, 6.6D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= -7.2D-03, -9.1D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036351 1 O py 4 -0.962398 1 O py Vector 11 Occ=0.000000D+00 E= 1.211935D+00 - MO Center= -2.4D-01, 2.9D-15, -3.4D-03, r^2= 1.0D+00 + MO Center= -2.4D-01, -2.6D-15, -3.4D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.955898 2 H s 7 0.786499 1 O px @@ -2625,7 +2632,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.177266 1 O dxz 9 -0.169056 1 O pz Vector 12 Occ=0.000000D+00 E= 1.406816D+00 - MO Center= -4.4D-02, 4.5D-16, -3.6D-02, r^2= 1.2D+00 + MO Center= -4.4D-02, 1.4D-16, -3.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.300286 1 O px 3 -0.975693 1 O px @@ -2635,7 +2642,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.177291 1 O s 18 -0.167040 3 H s Vector 13 Occ=0.000000D+00 E= 1.438392D+00 - MO Center= -2.5D-01, 3.9D-15, -3.9D-01, r^2= 1.4D+00 + MO Center= -2.5D-01, -2.7D-16, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.654175 1 O s 2 -1.463127 1 O s @@ -2645,14 +2652,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.394244 3 H s 13 -0.325527 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.019486D+00 - MO Center= -4.5D-03, -6.7D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -4.5D-03, 3.9D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010394 1 O dzz 10 -0.567852 1 O dxx 13 -0.381731 1 O dyy 6 -0.233708 1 O s Vector 15 Occ=0.000000D+00 E= 2.027902D+00 - MO Center= -2.1D-04, 3.1D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.1D-04, -1.9D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.683596 1 O dxy 14 0.406075 1 O dyz @@ -2664,9 +2671,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.119154295309 0.000000000000 0.532773246604 - 0.000000000000 6.245822941936 0.000000000000 - 0.532773246604 0.000000000000 4.126668646627 + 2.119154295309 0.000000000000 0.532773246602 + 0.000000000000 6.245822941935 0.000000000000 + 0.532773246602 0.000000000000 4.126668646627 Mulliken analysis of the total density -------------------------------------- @@ -2682,7 +2689,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.055636 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 @@ -2737,8 +2744,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -2752,7 +2759,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 1.6s + Forming initial guess at 2.7s Loading old vectors from job with title : @@ -2760,7 +2767,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 1.6s + Starting SCF solution at 2.7s @@ -2775,62 +2782,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0037480875 1.03D-01 5.65D-02 1.4 - 2 -76.0045719656 6.82D-03 2.84D-03 1.5 - 3 -76.0045773366 2.15D-05 1.20D-05 1.5 - 4 -76.0045773367 5.92D-08 1.86D-08 1.6 + 1 -76.0037480875 1.03D-01 5.65D-02 2.7 + 2 -76.0045719656 6.82D-03 2.84D-03 2.7 + 3 -76.0045773366 2.15D-05 1.20D-05 2.8 + 4 -76.0045773367 5.92D-08 1.86D-08 2.9 Final RHF results ------------------ - Total SCF energy = -76.004577336659 - One-electron energy = -123.260386409768 - Two-electron energy = 37.939982437933 + Total SCF energy = -76.004577336658 + One-electron energy = -123.260386409766 + Two-electron energy = 37.939982437934 Nuclear repulsion energy = 9.315826635175 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5575 - 2 -1.3491 - 3 -0.7150 - 4 -0.5700 - 5 -0.4986 - 6 0.2105 - 7 0.3075 - 8 1.0191 - 9 1.1332 - 10 1.1680 - 11 1.1925 - 12 1.3929 - 13 1.4334 - 14 2.0202 - 15 2.0296 + 1 -20.5575 + 2 -1.3491 + 3 -0.7150 + 4 -0.5700 + 5 -0.4986 + 6 0.2105 + 7 0.3075 + 8 1.0191 + 9 1.1332 + 10 1.1680 + 11 1.1925 + 12 1.3929 + 13 1.4334 + 14 2.0202 + 15 2.0296 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.349077D+00 - MO Center= -4.2D-02, -1.3D-15, -6.0D-02, r^2= 5.0D-01 + MO Center= -4.2D-02, 6.0D-16, -6.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475553 1 O s 6 0.432239 1 O s 1 -0.209466 1 O s 16 0.152384 2 H s Vector 3 Occ=2.000000D+00 E=-7.150061D-01 - MO Center= 4.4D-02, -3.4D-15, -9.3D-02, r^2= 7.6D-01 + MO Center= 4.4D-02, 2.2D-15, -9.3D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507283 1 O px 7 0.301308 1 O px 16 -0.243329 2 H s 18 0.219188 3 H s Vector 4 Occ=2.000000D+00 E=-5.700433D-01 - MO Center= 2.0D-02, 1.7D-16, 1.7D-01, r^2= 6.9D-01 + MO Center= 2.0D-02, 2.3D-16, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.555242 1 O pz 9 0.403706 1 O pz @@ -2838,13 +2845,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.158090 3 H s Vector 5 Occ=2.000000D+00 E=-4.985570D-01 - MO Center= -7.1D-03, 9.1D-15, 9.5D-02, r^2= 6.0D-01 + MO Center= -7.1D-03, -5.0D-15, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639553 1 O py 8 0.511515 1 O py Vector 6 Occ=0.000000D+00 E= 2.104999D-01 - MO Center= 2.5D-01, -6.5D-16, -6.4D-01, r^2= 2.5D+00 + MO Center= 2.5D-01, 2.4D-16, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.409913 1 O s 19 -1.149650 3 H s @@ -2852,7 +2859,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.211630 1 O pz Vector 7 Occ=0.000000D+00 E= 3.075001D-01 - MO Center= -2.7D-01, -5.2D-17, -6.2D-01, r^2= 2.7D+00 + MO Center= -2.7D-01, 2.3D-17, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.623204 2 H s 19 -1.200133 3 H s @@ -2860,7 +2867,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.319149 1 O px Vector 8 Occ=0.000000D+00 E= 1.019070D+00 - MO Center= 3.7D-01, -3.7D-18, -1.1D-01, r^2= 1.4D+00 + MO Center= 3.7D-01, 4.6D-17, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.044234 3 H s 19 -0.683733 3 H s @@ -2869,7 +2876,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.197429 2 H s Vector 9 Occ=0.000000D+00 E= 1.133151D+00 - MO Center= 1.1D-01, -1.2D-14, 3.5D-01, r^2= 1.4D+00 + MO Center= 1.1D-01, 9.1D-15, 3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.545694 1 O s 2 -0.878836 1 O s @@ -2879,13 +2886,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.316625 1 O dzz 17 -0.316585 2 H s Vector 10 Occ=0.000000D+00 E= 1.167969D+00 - MO Center= -4.3D-03, 6.8D-16, 1.1D-01, r^2= 1.1D+00 + MO Center= -4.3D-03, 1.2D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036047 1 O py 4 -0.962768 1 O py Vector 11 Occ=0.000000D+00 E= 1.192483D+00 - MO Center= -2.0D-01, 6.7D-15, -7.3D-02, r^2= 1.1D+00 + MO Center= -2.0D-01, -1.8D-14, -7.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.908866 2 H s 5 0.674122 1 O pz @@ -2895,7 +2902,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.230869 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.392900D+00 - MO Center= -7.4D-02, 1.3D-16, 1.7D-02, r^2= 1.3D+00 + MO Center= -7.4D-02, -2.7D-16, 1.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.468451 1 O px 3 -1.024994 1 O px @@ -2903,7 +2910,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.306901 2 H s Vector 13 Occ=0.000000D+00 E= 1.433421D+00 - MO Center= -1.1D-01, 4.4D-15, -4.0D-01, r^2= 1.4D+00 + MO Center= -1.1D-01, -2.9D-15, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.661377 1 O s 2 -1.455094 1 O s @@ -2913,14 +2920,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.319327 3 H s 13 -0.302693 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.020166D+00 - MO Center= -2.7D-03, -7.0D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -2.7D-03, 4.3D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010980 1 O dzz 10 -0.565367 1 O dxx 13 -0.383986 1 O dyy 6 -0.233992 1 O s Vector 15 Occ=0.000000D+00 E= 2.029557D+00 - MO Center= 2.2D-04, 3.2D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 2.2D-04, -2.1D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.712570 1 O dxy 14 0.258586 1 O dyz @@ -2932,9 +2939,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.108058140435 0.000000000000 0.319663949002 + 2.108058140435 0.000000000000 0.319663949000 0.000000000000 6.213119044754 0.000000000000 - 0.319663949002 0.000000000000 4.105060904319 + 0.319663949000 0.000000000000 4.105060904318 Mulliken analysis of the total density -------------------------------------- @@ -2950,7 +2957,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.033211 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -3005,8 +3012,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -3020,7 +3027,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 1.8s + Forming initial guess at 2.9s Loading old vectors from job with title : @@ -3028,7 +3035,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 1.8s + Starting SCF solution at 2.9s @@ -3043,75 +3050,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0092458668 1.02D-01 5.83D-02 1.6 - 2 -76.0100637584 5.40D-03 2.32D-03 1.6 - 3 -76.0100671649 1.24D-05 6.65D-06 1.7 - 4 -76.0100671649 4.02D-08 1.47D-08 1.7 + 1 -76.0092458668 1.02D-01 5.83D-02 2.9 + 2 -76.0100637584 5.40D-03 2.32D-03 3.0 + 3 -76.0100671649 1.24D-05 6.65D-06 3.1 + 4 -76.0100671649 4.02D-08 1.47D-08 3.2 Final RHF results ------------------ - Total SCF energy = -76.010067164928 - One-electron energy = -123.228093026360 + Total SCF energy = -76.010067164926 + One-electron energy = -123.228093026358 Two-electron energy = 37.926437698722 Nuclear repulsion energy = 9.291588162710 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5578 - 2 -1.3465 - 3 -0.7144 - 4 -0.5707 - 5 -0.4982 - 6 0.2127 - 7 0.3069 - 8 1.0301 - 9 1.1334 - 10 1.1680 - 11 1.1802 - 12 1.3860 - 13 1.4314 - 14 2.0205 - 15 2.0305 + 1 -20.5578 + 2 -1.3465 + 3 -0.7144 + 4 -0.5707 + 5 -0.4982 + 6 0.2127 + 7 0.3069 + 8 1.0301 + 9 1.1334 + 10 1.1680 + 11 1.1802 + 12 1.3860 + 13 1.4314 + 14 2.0205 + 15 2.0305 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.346459D+00 - MO Center= -1.4D-02, -1.3D-15, -5.9D-02, r^2= 5.0D-01 + MO Center= -1.4D-02, 6.0D-16, -5.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475736 1 O s 6 0.434978 1 O s 1 -0.209525 1 O s Vector 3 Occ=2.000000D+00 E=-7.143525D-01 - MO Center= 1.5D-02, -3.4D-15, -1.0D-01, r^2= 7.6D-01 + MO Center= 1.5D-02, 2.2D-15, -1.0D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508731 1 O px 7 0.303580 1 O px 16 -0.236376 2 H s 18 0.228261 3 H s Vector 4 Occ=2.000000D+00 E=-5.707130D-01 - MO Center= 6.7D-03, 1.7D-16, 1.8D-01, r^2= 6.8D-01 + MO Center= 6.7D-03, 2.3D-16, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557489 1 O pz 9 0.404734 1 O pz 6 0.324950 1 O s 2 0.163502 1 O s Vector 5 Occ=2.000000D+00 E=-4.982482D-01 - MO Center= -2.4D-03, 9.1D-15, 9.5D-02, r^2= 6.0D-01 + MO Center= -2.4D-03, -5.0D-15, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639298 1 O py 8 0.511801 1 O py Vector 6 Occ=0.000000D+00 E= 2.127366D-01 - MO Center= 8.7D-02, -6.8D-16, -6.5D-01, r^2= 2.6D+00 + MO Center= 8.7D-02, 2.1D-16, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.436433 1 O s 19 -1.089395 3 H s @@ -3119,14 +3126,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.211833 1 O pz Vector 7 Occ=0.000000D+00 E= 3.069408D-01 - MO Center= -9.4D-02, -5.1D-17, -6.2D-01, r^2= 2.7D+00 + MO Center= -9.4D-02, 2.9D-17, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.484862 2 H s 19 -1.341338 3 H s 7 0.839649 1 O px 3 0.324922 1 O px Vector 8 Occ=0.000000D+00 E= 1.030130D+00 - MO Center= 1.4D-01, -1.5D-16, -3.5D-02, r^2= 1.4D+00 + MO Center= 1.4D-01, 1.3D-16, -3.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.927317 3 H s 16 -0.740461 2 H s @@ -3134,7 +3141,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.341599 1 O dxz 17 0.332396 2 H s Vector 9 Occ=0.000000D+00 E= 1.133425D+00 - MO Center= 3.8D-02, -1.5D-14, 2.7D-01, r^2= 1.5D+00 + MO Center= 3.8D-02, 5.1D-15, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.580254 1 O s 2 -0.896241 1 O s @@ -3144,13 +3151,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.373686 1 O dyy 15 -0.317293 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.168022D+00 - MO Center= -1.5D-03, -2.2D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.5D-03, 8.9D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035896 1 O py 4 -0.962950 1 O py Vector 11 Occ=0.000000D+00 E= 1.180153D+00 - MO Center= -8.5D-02, 3.1D-14, -8.9D-02, r^2= 1.1D+00 + MO Center= -8.5D-02, -1.3D-14, -8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.778014 2 H s 5 0.723345 1 O pz @@ -3160,7 +3167,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.166696 1 O px Vector 12 Occ=0.000000D+00 E= 1.385969D+00 - MO Center= -3.0D-02, 2.5D-16, 4.2D-02, r^2= 1.4D+00 + MO Center= -3.0D-02, -1.3D-16, 4.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.533447 1 O px 3 -1.038876 1 O px @@ -3168,7 +3175,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.168377 2 H s Vector 13 Occ=0.000000D+00 E= 1.431431D+00 - MO Center= -3.2D-02, 6.5D-15, -3.9D-01, r^2= 1.4D+00 + MO Center= -3.2D-02, -2.0D-15, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.640766 1 O s 2 -1.444832 1 O s @@ -3178,14 +3185,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.310728 3 H s 13 -0.294045 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.020521D+00 - MO Center= -9.0D-04, -6.6D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.0D-04, 4.4D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011264 1 O dzz 10 -0.564133 1 O dxx 13 -0.385113 1 O dyy 6 -0.234064 1 O s Vector 15 Occ=0.000000D+00 E= 2.030459D+00 - MO Center= 1.4D-04, 3.3D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.4D-04, -2.2D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729749 1 O dxy @@ -3197,9 +3204,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.102510068940 0.000000000000 0.106554650014 + 2.102510068940 0.000000000000 0.106554650013 0.000000000000 6.196767117139 0.000000000000 - 0.106554650014 0.000000000000 4.094257048199 + 0.106554650013 0.000000000000 4.094257048199 Mulliken analysis of the total density -------------------------------------- @@ -3270,8 +3277,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -3285,7 +3292,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 1.9s + Forming initial guess at 3.2s Loading old vectors from job with title : @@ -3293,7 +3300,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 1.9s + Starting SCF solution at 3.2s @@ -3308,75 +3315,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0092484463 1.01D-01 5.87D-02 1.7 - 2 -76.0100645511 4.62D-03 1.99D-03 1.7 - 3 -76.0100671649 1.19D-05 5.69D-06 1.8 - 4 -76.0100671649 4.66D-08 2.10D-08 1.8 + 1 -76.0092484463 1.01D-01 5.87D-02 3.2 + 2 -76.0100645511 4.62D-03 1.99D-03 3.2 + 3 -76.0100671649 1.19D-05 5.69D-06 3.3 + 4 -76.0100671649 4.66D-08 2.10D-08 3.4 Final RHF results ------------------ - Total SCF energy = -76.010067164943 - One-electron energy = -123.228092982803 - Two-electron energy = 37.926437686530 + Total SCF energy = -76.010067164941 + One-electron energy = -123.228092982801 + Two-electron energy = 37.926437686529 Nuclear repulsion energy = 9.291588131331 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5578 - 2 -1.3465 - 3 -0.7144 - 4 -0.5707 - 5 -0.4982 - 6 0.2127 - 7 0.3069 - 8 1.0301 - 9 1.1334 - 10 1.1680 - 11 1.1802 - 12 1.3860 - 13 1.4314 - 14 2.0205 - 15 2.0305 + 1 -20.5578 + 2 -1.3465 + 3 -0.7144 + 4 -0.5707 + 5 -0.4982 + 6 0.2127 + 7 0.3069 + 8 1.0301 + 9 1.1334 + 10 1.1680 + 11 1.1802 + 12 1.3860 + 13 1.4314 + 14 2.0205 + 15 2.0305 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.346459D+00 - MO Center= 1.4D-02, -1.3D-15, -5.9D-02, r^2= 5.0D-01 + MO Center= 1.4D-02, 6.0D-16, -5.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475736 1 O s 6 0.434978 1 O s 1 -0.209525 1 O s Vector 3 Occ=2.000000D+00 E=-7.143525D-01 - MO Center= -1.5D-02, -3.3D-15, -1.0D-01, r^2= 7.6D-01 + MO Center= -1.5D-02, 2.2D-15, -1.0D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508731 1 O px 7 0.303580 1 O px 18 0.236376 3 H s 16 -0.228261 2 H s Vector 4 Occ=2.000000D+00 E=-5.707130D-01 - MO Center= -6.7D-03, 1.0D-16, 1.8D-01, r^2= 6.8D-01 + MO Center= -6.7D-03, 2.4D-16, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557489 1 O pz 9 0.404734 1 O pz 6 0.324950 1 O s 2 0.163502 1 O s Vector 5 Occ=2.000000D+00 E=-4.982482D-01 - MO Center= 2.4D-03, 9.2D-15, 9.5D-02, r^2= 6.0D-01 + MO Center= 2.4D-03, -5.0D-15, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639298 1 O py 8 0.511801 1 O py Vector 6 Occ=0.000000D+00 E= 2.127366D-01 - MO Center= -8.7D-02, -6.6D-16, -6.5D-01, r^2= 2.6D+00 + MO Center= -8.7D-02, 2.2D-16, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.436433 1 O s 17 -1.089395 2 H s @@ -3384,14 +3391,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.211833 1 O pz Vector 7 Occ=0.000000D+00 E= 3.069408D-01 - MO Center= 9.4D-02, -8.6D-17, -6.2D-01, r^2= 2.7D+00 + MO Center= 9.4D-02, 5.7D-17, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.484862 3 H s 17 -1.341338 2 H s 7 -0.839649 1 O px 3 -0.324922 1 O px Vector 8 Occ=0.000000D+00 E= 1.030130D+00 - MO Center= -1.4D-01, 5.1D-18, -3.5D-02, r^2= 1.4D+00 + MO Center= -1.4D-01, -2.3D-18, -3.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.927317 2 H s 18 -0.740461 3 H s @@ -3399,7 +3406,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.341599 1 O dxz 19 0.332396 3 H s Vector 9 Occ=0.000000D+00 E= 1.133425D+00 - MO Center= -3.8D-02, -9.5D-15, 2.7D-01, r^2= 1.5D+00 + MO Center= -3.8D-02, 7.8D-15, 2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.580254 1 O s 2 -0.896241 1 O s @@ -3409,13 +3416,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.373686 1 O dyy 15 -0.317293 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.168022D+00 - MO Center= 1.5D-03, 1.4D-16, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.5D-03, 4.7D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035896 1 O py 4 -0.962950 1 O py Vector 11 Occ=0.000000D+00 E= 1.180153D+00 - MO Center= 8.5D-02, 5.4D-15, -8.9D-02, r^2= 1.1D+00 + MO Center= 8.5D-02, -1.2D-14, -8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.778014 3 H s 5 0.723345 1 O pz @@ -3425,7 +3432,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.166696 1 O px Vector 12 Occ=0.000000D+00 E= 1.385969D+00 - MO Center= 3.0D-02, 1.1D-16, 4.2D-02, r^2= 1.4D+00 + MO Center= 3.0D-02, -6.7D-17, 4.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.533447 1 O px 3 -1.038876 1 O px @@ -3433,7 +3440,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.168377 3 H s Vector 13 Occ=0.000000D+00 E= 1.431431D+00 - MO Center= 3.2D-02, 4.0D-15, -3.9D-01, r^2= 1.4D+00 + MO Center= 3.2D-02, -1.3D-15, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.640766 1 O s 2 -1.444832 1 O s @@ -3443,14 +3450,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.310728 2 H s 13 -0.294045 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.020521D+00 - MO Center= 9.0D-04, -7.1D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 9.0D-04, 4.4D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011264 1 O dzz 10 -0.564133 1 O dxx 13 -0.385113 1 O dyy 6 -0.234064 1 O s Vector 15 Occ=0.000000D+00 E= 2.030459D+00 - MO Center= -1.4D-04, 3.3D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.4D-04, -2.2D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729749 1 O dxy @@ -3462,9 +3469,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.102510080824 0.000000000000 -0.106554650360 + 2.102510080824 0.000000000000 -0.106554650359 0.000000000000 6.196767159093 0.000000000000 - -0.106554650360 0.000000000000 4.094257078269 + -0.106554650359 0.000000000000 4.094257078269 Mulliken analysis of the total density -------------------------------------- @@ -3484,7 +3491,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 1 0 0 -0.011042 0.000000 -0.024194 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.865042 0.000000 0.000000 + 1 0 0 1 -0.865042 0.000000 -0.000000 2 2 0 0 -3.051811 0.000000 4.062394 2 1 1 0 0.000000 0.000000 0.000000 @@ -3535,8 +3542,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -3550,7 +3557,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 2.1s + Forming initial guess at 3.5s Loading old vectors from job with title : @@ -3558,7 +3565,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 2.1s + Starting SCF solution at 3.5s @@ -3573,62 +3580,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0037557887 1.02D-01 5.88D-02 1.9 - 2 -76.0045734067 6.09D-03 2.29D-03 1.9 - 3 -76.0045773370 1.72D-05 8.22D-06 1.9 - 4 -76.0045773371 6.32D-08 2.22D-08 2.0 + 1 -76.0037557887 1.02D-01 5.88D-02 3.5 + 2 -76.0045734067 6.09D-03 2.29D-03 3.5 + 3 -76.0045773370 1.72D-05 8.22D-06 3.6 + 4 -76.0045773371 6.32D-08 2.22D-08 3.7 Final RHF results ------------------ - Total SCF energy = -76.004577337062 - One-electron energy = -123.260386251845 + Total SCF energy = -76.004577337060 + One-electron energy = -123.260386251843 Two-electron energy = 37.939982374475 Nuclear repulsion energy = 9.315826540308 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5575 - 2 -1.3491 - 3 -0.7150 - 4 -0.5700 - 5 -0.4986 - 6 0.2105 - 7 0.3075 - 8 1.0191 - 9 1.1332 - 10 1.1680 - 11 1.1925 - 12 1.3929 - 13 1.4334 - 14 2.0202 - 15 2.0296 + 1 -20.5575 + 2 -1.3491 + 3 -0.7150 + 4 -0.5700 + 5 -0.4986 + 6 0.2105 + 7 0.3075 + 8 1.0191 + 9 1.1332 + 10 1.1680 + 11 1.1925 + 12 1.3929 + 13 1.4334 + 14 2.0202 + 15 2.0296 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.349077D+00 - MO Center= 4.2D-02, -1.3D-15, -6.0D-02, r^2= 5.0D-01 + MO Center= 4.2D-02, 6.1D-16, -6.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475553 1 O s 6 0.432239 1 O s 1 -0.209466 1 O s 18 0.152384 3 H s Vector 3 Occ=2.000000D+00 E=-7.150061D-01 - MO Center= -4.4D-02, -3.3D-15, -9.3D-02, r^2= 7.6D-01 + MO Center= -4.4D-02, 2.1D-15, -9.3D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507283 1 O px 7 0.301308 1 O px 18 0.243329 3 H s 16 -0.219188 2 H s Vector 4 Occ=2.000000D+00 E=-5.700433D-01 - MO Center= -2.0D-02, 7.7D-17, 1.7D-01, r^2= 6.9D-01 + MO Center= -2.0D-02, 2.6D-16, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.555242 1 O pz 9 0.403706 1 O pz @@ -3636,13 +3643,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.158090 2 H s Vector 5 Occ=2.000000D+00 E=-4.985570D-01 - MO Center= 7.1D-03, 9.2D-15, 9.5D-02, r^2= 6.0D-01 + MO Center= 7.1D-03, -5.1D-15, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639553 1 O py 8 0.511515 1 O py Vector 6 Occ=0.000000D+00 E= 2.104999D-01 - MO Center= -2.5D-01, -6.4D-16, -6.4D-01, r^2= 2.5D+00 + MO Center= -2.5D-01, 2.0D-16, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.409913 1 O s 17 -1.149650 2 H s @@ -3650,7 +3657,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.211630 1 O pz Vector 7 Occ=0.000000D+00 E= 3.075001D-01 - MO Center= 2.7D-01, -1.8D-16, -6.2D-01, r^2= 2.7D+00 + MO Center= 2.7D-01, 7.2D-17, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.623204 3 H s 17 -1.200133 2 H s @@ -3658,7 +3665,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.319149 1 O px Vector 8 Occ=0.000000D+00 E= 1.019070D+00 - MO Center= -3.7D-01, -1.1D-16, -1.1D-01, r^2= 1.4D+00 + MO Center= -3.7D-01, -5.5D-17, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.044234 2 H s 17 -0.683733 2 H s @@ -3667,7 +3674,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.197429 3 H s Vector 9 Occ=0.000000D+00 E= 1.133151D+00 - MO Center= -1.1D-01, -1.2D-14, 3.5D-01, r^2= 1.4D+00 + MO Center= -1.1D-01, 1.0D-14, 3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.545694 1 O s 2 -0.878836 1 O s @@ -3677,13 +3684,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.316625 1 O dzz 19 -0.316585 3 H s Vector 10 Occ=0.000000D+00 E= 1.167969D+00 - MO Center= 4.3D-03, -2.7D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 4.3D-03, -1.3D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036047 1 O py 4 -0.962768 1 O py Vector 11 Occ=0.000000D+00 E= 1.192483D+00 - MO Center= 2.0D-01, 8.8D-15, -7.3D-02, r^2= 1.1D+00 + MO Center= 2.0D-01, 5.1D-15, -7.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.908866 3 H s 5 0.674122 1 O pz @@ -3693,7 +3700,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.230869 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.392900D+00 - MO Center= 7.4D-02, 3.8D-16, 1.7D-02, r^2= 1.3D+00 + MO Center= 7.4D-02, -5.0D-17, 1.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.468451 1 O px 3 -1.024994 1 O px @@ -3701,7 +3708,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.306901 3 H s Vector 13 Occ=0.000000D+00 E= 1.433421D+00 - MO Center= 1.1D-01, 5.8D-15, -4.0D-01, r^2= 1.4D+00 + MO Center= 1.1D-01, -2.4D-15, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.661377 1 O s 2 -1.455094 1 O s @@ -3711,14 +3718,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.319327 2 H s 13 -0.302693 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.020166D+00 - MO Center= 2.7D-03, -7.1D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.7D-03, 4.3D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010980 1 O dzz 10 -0.565367 1 O dxx 13 -0.383986 1 O dyy 6 -0.233992 1 O s Vector 15 Occ=0.000000D+00 E= 2.029557D+00 - MO Center= -2.2D-04, 3.2D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.2D-04, -2.1D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.712570 1 O dxy 14 -0.258586 1 O dyz @@ -3726,13 +3733,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.108058176086 0.000000000000 -0.319663952118 - 0.000000000000 6.213119170614 0.000000000000 - -0.319663952118 0.000000000000 4.105060994527 + 2.108058176086 0.000000000000 -0.319663952117 + 0.000000000000 6.213119170613 0.000000000000 + -0.319663952117 0.000000000000 4.105060994527 Mulliken analysis of the total density -------------------------------------- @@ -3748,11 +3755,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.033211 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.864504 0.000000 0.000000 + 1 0 0 1 -0.864504 0.000000 -0.000000 2 2 0 0 -3.047501 0.000000 4.072519 2 1 1 0 0.000000 0.000000 0.000000 @@ -3771,7 +3778,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8651412853 A.U. DMX -0.0332113940 DMXEFC 0.0000000000 @@ -3803,8 +3810,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -3818,7 +3825,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 2.2s + Forming initial guess at 3.8s Loading old vectors from job with title : @@ -3826,7 +3833,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 2.2s + Starting SCF solution at 3.8s @@ -3841,62 +3848,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9924709361 1.03D-01 5.85D-02 2.0 - 2 -75.9932947718 7.48D-03 2.70D-03 2.0 - 3 -75.9933007472 2.45D-05 1.13D-05 2.1 - 4 -75.9933007473 1.03D-08 7.50D-09 2.1 + 1 -75.9924709361 1.03D-01 5.85D-02 3.7 + 2 -75.9932947718 7.48D-03 2.70D-03 3.8 + 3 -75.9933007472 2.45D-05 1.13D-05 3.9 + 4 -75.9933007473 1.03D-08 7.50D-09 4.0 Final RHF results ------------------ - Total SCF energy = -75.993300747311 - One-electron energy = -123.325204832603 - Two-electron energy = 37.967197618649 - Nuclear repulsion energy = 9.364706466644 + Total SCF energy = -75.993300747309 + One-electron energy = -123.325204832600 + Two-electron energy = 37.967197618648 + Nuclear repulsion energy = 9.364706466643 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5569 - 2 -1.3543 - 3 -0.7163 - 4 -0.5687 - 5 -0.4992 - 6 0.2062 - 7 0.3085 - 8 1.0021 - 9 1.1314 - 10 1.1679 - 11 1.2119 - 12 1.4068 - 13 1.4384 - 14 2.0195 - 15 2.0279 + 1 -20.5569 + 2 -1.3543 + 3 -0.7163 + 4 -0.5687 + 5 -0.4992 + 6 0.2062 + 7 0.3085 + 8 1.0021 + 9 1.1314 + 10 1.1679 + 11 1.2119 + 12 1.4068 + 13 1.4384 + 14 2.0195 + 15 2.0279 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.354296D+00 - MO Center= 6.9D-02, -1.3D-15, -6.1D-02, r^2= 4.9D-01 + MO Center= 6.9D-02, 6.4D-16, -6.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475183 1 O s 6 0.426764 1 O s 1 -0.209363 1 O s 18 0.166126 3 H s Vector 3 Occ=2.000000D+00 E=-7.162725D-01 - MO Center= -7.2D-02, -3.2D-15, -8.1D-02, r^2= 7.5D-01 + MO Center= -7.2D-02, 2.1D-15, -8.1D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504500 1 O px 7 0.296897 1 O px 18 0.249020 3 H s 16 -0.209425 2 H s Vector 4 Occ=2.000000D+00 E=-5.687355D-01 - MO Center= -3.4D-02, 4.3D-17, 1.6D-01, r^2= 7.1D-01 + MO Center= -3.4D-02, 2.6D-16, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.550940 1 O pz 9 0.401723 1 O pz @@ -3904,13 +3911,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.160273 1 O s Vector 5 Occ=2.000000D+00 E=-4.991707D-01 - MO Center= 1.2D-02, 9.3D-15, 9.5D-02, r^2= 6.0D-01 + MO Center= 1.2D-02, -5.1D-15, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640068 1 O py 8 0.510938 1 O py Vector 6 Occ=0.000000D+00 E= 2.061807D-01 - MO Center= -4.0D-01, -5.7D-16, -6.4D-01, r^2= 2.4D+00 + MO Center= -4.0D-01, 2.0D-16, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.361626 1 O s 17 -1.187376 2 H s @@ -3918,7 +3925,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.211357 1 O pz 7 -0.175852 1 O px Vector 7 Occ=0.000000D+00 E= 3.085049D-01 - MO Center= 4.3D-01, -2.6D-16, -6.2D-01, r^2= 2.6D+00 + MO Center= 4.3D-01, 1.3D-16, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.751593 3 H s 17 -1.068789 2 H s @@ -3926,7 +3933,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.308590 1 O px Vector 8 Occ=0.000000D+00 E= 1.002100D+00 - MO Center= -5.2D-01, 2.9D-17, -1.9D-01, r^2= 1.3D+00 + MO Center= -5.2D-01, -1.1D-16, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.097361 2 H s 17 -0.814360 2 H s @@ -3935,7 +3942,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.174103 1 O pz 2 -0.169849 1 O s Vector 9 Occ=0.000000D+00 E= 1.131425D+00 - MO Center= -1.7D-01, -1.3D-14, 4.1D-01, r^2= 1.3D+00 + MO Center= -1.7D-01, 2.2D-15, 4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.476633 1 O s 2 -0.851502 1 O s @@ -3945,13 +3952,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.312970 1 O dzz 16 0.282283 2 H s Vector 10 Occ=0.000000D+00 E= 1.167856D+00 - MO Center= 7.2D-03, 4.8D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 7.2D-03, 3.7D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036351 1 O py 4 -0.962398 1 O py Vector 11 Occ=0.000000D+00 E= 1.211935D+00 - MO Center= 2.4D-01, 2.9D-15, -3.4D-03, r^2= 1.0D+00 + MO Center= 2.4D-01, -3.8D-15, -3.4D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.955898 3 H s 7 -0.786499 1 O px @@ -3961,7 +3968,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.177266 1 O dxz 9 -0.169056 1 O pz Vector 12 Occ=0.000000D+00 E= 1.406816D+00 - MO Center= 4.4D-02, 8.4D-16, -3.6D-02, r^2= 1.2D+00 + MO Center= 4.4D-02, -5.5D-16, -3.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.300286 1 O px 3 -0.975693 1 O px @@ -3971,7 +3978,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.177290 1 O s 16 0.167040 2 H s Vector 13 Occ=0.000000D+00 E= 1.438392D+00 - MO Center= 2.5D-01, 4.5D-15, -3.9D-01, r^2= 1.4D+00 + MO Center= 2.5D-01, -2.2D-15, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.654175 1 O s 2 -1.463127 1 O s @@ -3981,14 +3988,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.394244 2 H s 13 -0.325527 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.019486D+00 - MO Center= 4.5D-03, -6.8D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 4.5D-03, 4.9D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010394 1 O dzz 10 -0.567852 1 O dxx 13 -0.381731 1 O dyy 6 -0.233708 1 O s Vector 15 Occ=0.000000D+00 E= 2.027902D+00 - MO Center= 2.1D-04, 3.1D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 2.1D-04, -2.0D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.683596 1 O dxy 14 -0.406075 1 O dyz @@ -4000,9 +4007,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.119154354727 0.000000000000 -0.532773255262 + 2.119154354727 0.000000000000 -0.532773255260 0.000000000000 6.245823151702 0.000000000000 - -0.532773255262 0.000000000000 4.126668796975 + -0.532773255260 0.000000000000 4.126668796975 Mulliken analysis of the total density -------------------------------------- @@ -4018,11 +4025,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.055636 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.863464 0.000000 0.000000 + 1 0 0 1 -0.863464 0.000000 -0.000000 2 2 0 0 -3.038833 0.000000 4.092769 2 1 1 0 0.000000 0.000000 0.000000 @@ -4073,8 +4080,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -4088,7 +4095,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 2.4s + Forming initial guess at 4.0s Loading old vectors from job with title : @@ -4096,7 +4103,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 2.4s + Starting SCF solution at 4.0s @@ -4111,55 +4118,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9747845171 1.05D-01 5.71D-02 2.1 - 2 -75.9756202388 8.39D-03 2.99D-03 2.2 - 3 -75.9756280249 3.30D-05 1.33D-05 2.2 - 4 -75.9756280251 1.77D-08 8.75D-09 2.2 + 1 -75.9747845171 1.05D-01 5.71D-02 4.0 + 2 -75.9756202388 8.39D-03 2.99D-03 4.1 + 3 -75.9756280249 3.30D-05 1.33D-05 4.2 + 4 -75.9756280251 1.77D-08 8.75D-09 4.3 Final RHF results ------------------ - Total SCF energy = -75.975628025081 - One-electron energy = -123.423011719517 - Two-electron energy = 38.008333151815 - Nuclear repulsion energy = 9.439050542621 + Total SCF energy = -75.975628025080 + One-electron energy = -123.423011719513 + Two-electron energy = 38.008333151814 + Nuclear repulsion energy = 9.439050542620 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5561 - 2 -1.3621 - 3 -0.7181 - 4 -0.5668 - 5 -0.5001 - 6 0.2000 - 7 0.3098 - 8 0.9836 - 9 1.1280 - 10 1.1677 - 11 1.2325 - 12 1.4239 - 13 1.4516 - 14 2.0185 - 15 2.0257 + 1 -20.5561 + 2 -1.3621 + 3 -0.7181 + 4 -0.5668 + 5 -0.5001 + 6 0.2000 + 7 0.3098 + 8 0.9836 + 9 1.1280 + 10 1.1677 + 11 1.2325 + 12 1.4239 + 13 1.4516 + 14 2.0185 + 15 2.0257 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.362086D+00 - MO Center= 9.5D-02, -1.4D-15, -6.3D-02, r^2= 4.8D-01 + MO Center= 9.5D-02, 6.4D-16, -6.3D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474613 1 O s 6 0.418557 1 O s 1 -0.209245 1 O s 18 0.180551 3 H s Vector 3 Occ=2.000000D+00 E=-7.180754D-01 - MO Center= -9.9D-02, -3.2D-15, -6.4D-02, r^2= 7.4D-01 + MO Center= -9.9D-02, 2.0D-15, -6.4D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500581 1 O px 7 0.290582 1 O px @@ -4167,7 +4174,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.159935 1 O s Vector 4 Occ=2.000000D+00 E=-5.668477D-01 - MO Center= -4.8D-02, -1.1D-16, 1.5D-01, r^2= 7.3D-01 + MO Center= -4.8D-02, 2.9D-16, 1.5D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.544929 1 O pz 9 0.398904 1 O pz @@ -4175,13 +4182,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.157262 1 O s Vector 5 Occ=2.000000D+00 E=-5.000820D-01 - MO Center= 1.6D-02, 9.4D-15, 9.5D-02, r^2= 6.0D-01 + MO Center= 1.6D-02, -5.2D-15, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640851 1 O py 8 0.510060 1 O py Vector 6 Occ=0.000000D+00 E= 2.000374D-01 - MO Center= -5.1D-01, -5.8D-16, -6.3D-01, r^2= 2.3D+00 + MO Center= -5.1D-01, 1.6D-16, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.298644 1 O s 17 -1.204005 2 H s @@ -4189,7 +4196,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.231095 1 O px 5 -0.211187 1 O pz Vector 7 Occ=0.000000D+00 E= 3.097757D-01 - MO Center= 5.6D-01, -2.9D-16, -6.2D-01, r^2= 2.4D+00 + MO Center= 5.6D-01, 1.4D-16, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.868799 3 H s 17 -0.952359 2 H s @@ -4197,7 +4204,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.294715 1 O px Vector 8 Occ=0.000000D+00 E= 9.835613D-01 - MO Center= -6.3D-01, 2.2D-16, -2.7D-01, r^2= 1.3D+00 + MO Center= -6.3D-01, -4.8D-17, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.119046 2 H s 17 -0.913330 2 H s @@ -4206,7 +4213,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.201914 1 O pz 2 -0.195009 1 O s Vector 9 Occ=0.000000D+00 E= 1.128019D+00 - MO Center= -2.1D-01, -1.5D-14, 4.4D-01, r^2= 1.3D+00 + MO Center= -2.1D-01, 3.8D-15, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.380002 1 O s 9 0.843893 1 O pz @@ -4216,13 +4223,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.307230 1 O dzz 16 0.246868 2 H s Vector 10 Occ=0.000000D+00 E= 1.167666D+00 - MO Center= 1.0D-02, 6.9D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.0D-02, -2.4D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036811 1 O py 4 -0.961834 1 O py Vector 11 Occ=0.000000D+00 E= 1.232541D+00 - MO Center= 2.4D-01, 1.3D-15, 9.1D-02, r^2= 1.1D+00 + MO Center= 2.4D-01, -5.2D-16, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.036122 1 O px 18 -0.932445 3 H s @@ -4232,7 +4239,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.202456 1 O dxx 19 -0.187865 3 H s Vector 12 Occ=0.000000D+00 E= 1.423924D+00 - MO Center= -1.2D-01, 3.9D-15, -1.5D-01, r^2= 1.1D+00 + MO Center= -1.2D-01, -4.3D-16, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.939762 1 O s 7 -0.872469 1 O px @@ -4242,24 +4249,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.315125 2 H s 15 -0.210806 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.451575D+00 - MO Center= 5.0D-01, 3.0D-15, -3.3D-01, r^2= 1.2D+00 + MO Center= 5.0D-01, -9.7D-16, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.214148 1 O s 19 -1.614336 3 H s - 2 -1.330714 1 O s 9 -0.868558 1 O pz - 7 0.865877 1 O px 3 -0.577095 1 O px + 2 -1.330714 1 O s 7 0.865877 1 O px + 9 -0.868558 1 O pz 3 -0.577095 1 O px 5 0.477503 1 O pz 10 -0.434303 1 O dxx 13 -0.356334 1 O dyy 15 -0.355079 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.018543D+00 - MO Center= 6.2D-03, -6.9D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 6.2D-03, 4.7D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009469 1 O dzz 10 -0.571619 1 O dxx 13 -0.378350 1 O dyy 6 -0.232914 1 O s Vector 15 Occ=0.000000D+00 E= 2.025736D+00 - MO Center= 1.2D-03, 2.9D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.2D-03, -2.0D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.649661 1 O dxy 14 -0.526818 1 O dyz @@ -4271,9 +4278,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.135798616747 0.000000000000 -0.745882559792 - 0.000000000000 6.294879102359 0.000000000000 - -0.745882559792 0.000000000000 4.159080485612 + 2.135798616746 0.000000000000 -0.745882559788 + 0.000000000000 6.294879102358 0.000000000000 + -0.745882559788 0.000000000000 4.159080485612 Mulliken analysis of the total density -------------------------------------- @@ -4289,11 +4296,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.078472 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.861998 0.000000 0.000000 + 1 0 0 1 -0.861998 0.000000 -0.000000 2 2 0 0 -3.025711 0.000000 4.123144 2 1 1 0 0.000000 0.000000 0.000000 @@ -4344,8 +4351,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -4359,7 +4366,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 2.5s + Forming initial guess at 4.3s Loading old vectors from job with title : @@ -4367,7 +4374,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 2.5s + Starting SCF solution at 4.3s @@ -4382,55 +4389,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9497425262 1.09D-01 4.82D-02 2.3 - 2 -75.9505961525 8.96D-03 3.42D-03 2.3 - 3 -75.9506050833 3.65D-05 1.52D-05 2.3 - 4 -75.9506050835 1.72D-08 9.79D-09 2.4 + 1 -75.9497425262 1.09D-01 4.82D-02 4.3 + 2 -75.9505961525 8.96D-03 3.42D-03 4.4 + 3 -75.9506050833 3.65D-05 1.52D-05 4.5 + 4 -75.9506050835 1.72D-08 9.79D-09 4.6 Final RHF results ------------------ - Total SCF energy = -75.950605083528 - One-electron energy = -123.554498504672 - Two-electron energy = 38.063758238742 - Nuclear repulsion energy = 9.540135182403 + Total SCF energy = -75.950605083529 + One-electron energy = -123.554498504669 + Two-electron energy = 38.063758238740 + Nuclear repulsion energy = 9.540135182400 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5550 - 2 -1.3724 - 3 -0.7203 - 4 -0.5645 - 5 -0.5013 - 6 0.1924 - 7 0.3111 - 8 0.9657 - 9 1.1230 - 10 1.1674 - 11 1.2507 - 12 1.4353 - 13 1.4825 - 14 2.0174 - 15 2.0233 + 1 -20.5550 + 2 -1.3724 + 3 -0.7203 + 4 -0.5645 + 5 -0.5013 + 6 0.1924 + 7 0.3111 + 8 0.9657 + 9 1.1230 + 10 1.1674 + 11 1.2507 + 12 1.4353 + 13 1.4825 + 14 2.0174 + 15 2.0233 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.372392D+00 - MO Center= 1.2D-01, -1.4D-15, -6.5D-02, r^2= 4.7D-01 + MO Center= 1.2D-01, 6.8D-16, -6.5D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473823 1 O s 6 0.407623 1 O s 1 -0.209153 1 O s 18 0.195687 3 H s Vector 3 Occ=2.000000D+00 E=-7.203143D-01 - MO Center= -1.2D-01, -3.1D-15, -4.4D-02, r^2= 7.3D-01 + MO Center= -1.2D-01, 2.0D-15, -4.4D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495762 1 O px 7 0.282659 1 O px @@ -4438,7 +4445,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.188964 2 H s 5 -0.155412 1 O pz Vector 4 Occ=2.000000D+00 E=-5.644560D-01 - MO Center= -6.3D-02, -5.4D-17, 1.3D-01, r^2= 7.6D-01 + MO Center= -6.3D-02, 3.9D-16, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537630 1 O pz 9 0.395390 1 O pz @@ -4446,13 +4453,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.153537 1 O s Vector 5 Occ=2.000000D+00 E=-5.012801D-01 - MO Center= 2.1D-02, 9.4D-15, 9.4D-02, r^2= 6.0D-01 + MO Center= 2.1D-02, -5.4D-15, 9.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641916 1 O py 8 0.508869 1 O py Vector 6 Occ=0.000000D+00 E= 1.923674D-01 - MO Center= -6.0D-01, -5.0D-16, -6.2D-01, r^2= 2.2D+00 + MO Center= -6.0D-01, 1.8D-16, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.227683 1 O s 17 -1.203469 2 H s @@ -4461,7 +4468,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.171144 1 O px Vector 7 Occ=0.000000D+00 E= 3.111284D-01 - MO Center= 6.6D-01, -3.7D-16, -6.2D-01, r^2= 2.3D+00 + MO Center= 6.6D-01, 2.3D-16, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.976073 3 H s 6 -0.970152 1 O s @@ -4469,7 +4476,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.278937 1 O px 9 0.178396 1 O pz Vector 8 Occ=0.000000D+00 E= 9.656608D-01 - MO Center= -7.1D-01, -1.1D-16, -3.4D-01, r^2= 1.3D+00 + MO Center= -7.1D-01, -2.7D-16, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.127452 2 H s 17 -0.990713 2 H s @@ -4479,7 +4486,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.177855 1 O pz Vector 9 Occ=0.000000D+00 E= 1.123046D+00 - MO Center= -2.5D-01, -6.3D-15, 4.6D-01, r^2= 1.2D+00 + MO Center= -2.5D-01, 7.1D-15, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.259587 1 O s 9 0.867519 1 O pz @@ -4489,13 +4496,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.300173 1 O dzz 10 -0.231625 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167376D+00 - MO Center= 1.3D-02, -1.6D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-02, -3.5D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037432 1 O py 4 -0.961062 1 O py Vector 11 Occ=0.000000D+00 E= 1.250696D+00 - MO Center= 2.4D-01, 1.9D-15, 1.8D-01, r^2= 1.1D+00 + MO Center= 2.4D-01, -2.9D-16, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.226374 1 O px 6 0.931564 1 O s @@ -4505,7 +4512,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.190090 1 O dxx 2 -0.163932 1 O s Vector 12 Occ=0.000000D+00 E= 1.435305D+00 - MO Center= -1.3D-01, 5.3D-15, -2.7D-01, r^2= 1.2D+00 + MO Center= -1.3D-01, -3.5D-15, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.013308 1 O s 2 -1.111177 1 O s @@ -4515,7 +4522,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.389269 2 H s 7 -0.374093 1 O px Vector 13 Occ=0.000000D+00 E= 1.482469D+00 - MO Center= 5.7D-01, 6.8D-16, -2.5D-01, r^2= 1.0D+00 + MO Center= 5.7D-01, -5.1D-16, -2.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.336789 1 O s 19 -1.585306 3 H s @@ -4525,14 +4532,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.359302 1 O dyy 12 -0.266618 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.017428D+00 - MO Center= 7.8D-03, -6.6D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 7.8D-03, 4.1D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008149 1 O dzz 10 -0.576703 1 O dxx 13 -0.373853 1 O dyy 6 -0.231135 1 O s Vector 15 Occ=0.000000D+00 E= 2.023337D+00 - MO Center= 2.8D-03, 3.2D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 2.8D-03, -1.9D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.615806 1 O dxy 14 -0.622539 1 O dyz @@ -4540,13 +4547,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.157990962145 0.000000000000 -0.958991865706 - 0.000000000000 6.360287022583 0.000000000000 - -0.958991865706 0.000000000000 4.202296060438 + 2.157990962144 0.000000000000 -0.958991865701 + 0.000000000000 6.360287022582 0.000000000000 + -0.958991865701 0.000000000000 4.202296060437 Mulliken analysis of the total density -------------------------------------- @@ -4562,11 +4569,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.101855 0.000000 -0.217748 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.860214 0.000000 0.000000 + 1 0 0 1 -0.860214 0.000000 -0.000000 2 2 0 0 -3.007989 0.000000 4.163644 2 1 1 0 0.000000 0.000000 0.000000 @@ -4585,7 +4592,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8662233401 A.U. DMX -0.1018547143 DMXEFC 0.0000000000 @@ -4617,8 +4624,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -4632,7 +4639,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 2.7s + Forming initial guess at 4.6s Loading old vectors from job with title : @@ -4640,7 +4647,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 2.7s + Starting SCF solution at 4.6s @@ -4655,55 +4662,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9159945509 1.13D-01 4.47D-02 2.4 - 2 -75.9168713930 9.36D-03 3.70D-03 2.4 - 3 -75.9168812192 4.10D-05 1.77D-05 2.5 - 4 -75.9168812195 2.09D-08 1.35D-08 2.5 + 1 -75.9159945509 1.13D-01 4.47D-02 4.6 + 2 -75.9168713930 9.36D-03 3.70D-03 4.7 + 3 -75.9168812192 4.10D-05 1.77D-05 4.8 + 4 -75.9168812195 2.09D-08 1.35D-08 4.9 Final RHF results ------------------ Total SCF energy = -75.916881219469 - One-electron energy = -123.720580920576 - Two-electron energy = 38.133954442304 - Nuclear repulsion energy = 9.669745258803 + One-electron energy = -123.720580920570 + Two-electron energy = 38.133954442302 + Nuclear repulsion energy = 9.669745258799 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5539 - 2 -1.3851 - 3 -0.7229 - 4 -0.5616 - 5 -0.5028 - 6 0.1835 - 7 0.3124 - 8 0.9494 - 9 1.1166 - 10 1.1670 - 11 1.2654 - 12 1.4433 - 13 1.5276 - 14 2.0163 - 15 2.0210 + 1 -20.5539 + 2 -1.3851 + 3 -0.7229 + 4 -0.5616 + 5 -0.5028 + 6 0.1835 + 7 0.3124 + 8 0.9494 + 9 1.1166 + 10 1.1670 + 11 1.2654 + 12 1.4433 + 13 1.5276 + 14 2.0163 + 15 2.0210 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.385134D+00 - MO Center= 1.4D-01, -1.4D-15, -6.8D-02, r^2= 4.6D-01 + MO Center= 1.4D-01, 7.0D-16, -6.8D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472770 1 O s 6 0.393974 1 O s 18 0.211581 3 H s 1 -0.209145 1 O s Vector 3 Occ=2.000000D+00 E=-7.228756D-01 - MO Center= -1.4D-01, -3.1D-15, -2.1D-02, r^2= 7.1D-01 + MO Center= -1.4D-01, 2.0D-15, -2.1D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490281 1 O px 7 0.273436 1 O px @@ -4711,7 +4718,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.183966 1 O pz 16 -0.178757 2 H s Vector 4 Occ=2.000000D+00 E=-5.616448D-01 - MO Center= -7.9D-02, -3.0D-16, 1.1D-01, r^2= 7.8D-01 + MO Center= -7.9D-02, 5.4D-16, 1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.529476 1 O pz 9 0.391311 1 O pz @@ -4719,13 +4726,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.158029 2 H s Vector 5 Occ=2.000000D+00 E=-5.027510D-01 - MO Center= 2.6D-02, 9.8D-15, 9.4D-02, r^2= 6.0D-01 + MO Center= 2.6D-02, -5.5D-15, 9.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643280 1 O py 8 0.507344 1 O py Vector 6 Occ=0.000000D+00 E= 1.834611D-01 - MO Center= -6.7D-01, -4.6D-16, -6.1D-01, r^2= 2.1D+00 + MO Center= -6.7D-01, 1.7D-16, -6.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.190292 2 H s 6 -1.153784 1 O s @@ -4734,7 +4741,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.196993 1 O px Vector 7 Occ=0.000000D+00 E= 3.124154D-01 - MO Center= 7.3D-01, -5.4D-16, -6.2D-01, r^2= 2.2D+00 + MO Center= 7.3D-01, 2.1D-16, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.075664 3 H s 6 -1.142046 1 O s @@ -4742,7 +4749,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.262338 1 O px 9 0.201358 1 O pz Vector 8 Occ=0.000000D+00 E= 9.493764D-01 - MO Center= -7.7D-01, 2.0D-16, -3.9D-01, r^2= 1.3D+00 + MO Center= -7.7D-01, -1.1D-16, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.130408 2 H s 17 -1.052836 2 H s @@ -4752,7 +4759,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.209711 1 O pz Vector 9 Occ=0.000000D+00 E= 1.116609D+00 - MO Center= -2.8D-01, -7.7D-15, 4.7D-01, r^2= 1.2D+00 + MO Center= -2.8D-01, 5.8D-15, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.118417 1 O s 9 0.891683 1 O pz @@ -4762,13 +4769,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.292147 1 O dzz 10 -0.233865 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.166952D+00 - MO Center= 1.6D-02, 2.7D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.6D-02, -2.5D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038220 1 O py 4 -0.960065 1 O py Vector 11 Occ=0.000000D+00 E= 1.265382D+00 - MO Center= 2.6D-01, 9.9D-16, 2.3D-01, r^2= 1.1D+00 + MO Center= 2.6D-01, -1.3D-15, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.352267 1 O px 6 1.142187 1 O s @@ -4778,7 +4785,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.215666 1 O dxz 10 -0.176838 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.443304D+00 - MO Center= -7.2D-02, 3.0D-15, -3.1D-01, r^2= 1.2D+00 + MO Center= -7.2D-02, -2.4D-15, -3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.391197 1 O s 2 -1.252434 1 O s @@ -4788,7 +4795,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.370566 1 O px 15 -0.363280 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.527596D+00 - MO Center= 5.3D-01, 4.8D-16, -2.3D-01, r^2= 8.9D-01 + MO Center= 5.3D-01, -2.2D-16, -2.3D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.898260 1 O s 19 -1.468697 3 H s @@ -4798,14 +4805,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.354740 1 O pz 12 -0.348577 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.016263D+00 - MO Center= 9.4D-03, -6.5D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 9.4D-03, 4.7D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006360 1 O dzz 10 -0.583137 1 O dxx 13 -0.368267 1 O dyy 6 -0.227675 1 O s Vector 15 Occ=0.000000D+00 E= 2.020990D+00 - MO Center= 4.9D-03, 3.0D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 4.9D-03, -1.8D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.584652 1 O dxy 14 -0.697624 1 O dyz @@ -4813,13 +4820,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.185731390922 0.000000000000 -1.172101173006 - 0.000000000000 6.442046912375 0.000000000000 - -1.172101173006 0.000000000000 4.256315521453 + 2.185731390921 0.000000000000 -1.172101173000 + 0.000000000000 6.442046912373 0.000000000000 + -1.172101173000 0.000000000000 4.256315521452 Mulliken analysis of the total density -------------------------------------- @@ -4835,11 +4842,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.125894 0.000000 -0.266137 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.858256 0.000000 0.000000 + 1 0 0 1 -0.858256 0.000000 -0.000000 2 2 0 0 -2.985463 0.000000 4.214269 2 1 1 0 0.000000 0.000000 0.000000 @@ -4858,7 +4865,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8674403636 A.U. DMX -0.1258944605 DMXEFC 0.0000000000 @@ -4890,8 +4897,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -4905,7 +4912,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 2.8s + Forming initial guess at 4.9s Loading old vectors from job with title : @@ -4913,7 +4920,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 2.8s + Starting SCF solution at 4.9s @@ -4928,55 +4935,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8717175491 1.17D-01 4.77D-02 2.6 - 2 -75.8726225686 9.49D-03 3.85D-03 2.6 - 3 -75.8726326615 4.32D-05 1.92D-05 2.6 - 4 -75.8726326618 2.15D-08 8.76D-09 2.7 + 1 -75.8717175491 1.17D-01 4.77D-02 4.9 + 2 -75.8726225686 9.49D-03 3.85D-03 5.0 + 3 -75.8726326615 4.32D-05 1.92D-05 5.0 + 4 -75.8726326618 2.15D-08 8.76D-09 5.1 Final RHF results ------------------ - Total SCF energy = -75.872632661799 - One-electron energy = -123.922390466619 - Two-electron energy = 38.219504098216 - Nuclear repulsion energy = 9.830253706603 + Total SCF energy = -75.872632661800 + One-electron energy = -123.922390466609 + Two-electron energy = 38.219504098212 + Nuclear repulsion energy = 9.830253706597 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5529 - 2 -1.4002 - 3 -0.7256 - 4 -0.5585 - 5 -0.5045 - 6 0.1736 - 7 0.3135 - 8 0.9351 - 9 1.1088 - 10 1.1664 - 11 1.2771 - 12 1.4511 - 13 1.5813 - 14 2.0152 - 15 2.0190 + 1 -20.5529 + 2 -1.4002 + 3 -0.7256 + 4 -0.5585 + 5 -0.5045 + 6 0.1736 + 7 0.3135 + 8 0.9351 + 9 1.1088 + 10 1.1664 + 11 1.2771 + 12 1.4511 + 13 1.5813 + 14 2.0152 + 15 2.0190 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.400197D+00 - MO Center= 1.6D-01, -1.4D-15, -7.1D-02, r^2= 4.4D-01 + MO Center= 1.6D-01, 6.9D-16, -7.1D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471385 1 O s 6 0.377628 1 O s 18 0.228293 3 H s 1 -0.209292 1 O s Vector 3 Occ=2.000000D+00 E=-7.256455D-01 - MO Center= -1.6D-01, -3.0D-15, 4.1D-03, r^2= 6.9D-01 + MO Center= -1.6D-01, 1.9D-15, 4.1D-03, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484340 1 O px 6 -0.276661 1 O s @@ -4984,7 +4991,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.209897 1 O pz 16 -0.168801 2 H s Vector 4 Occ=2.000000D+00 E=-5.584988D-01 - MO Center= -9.5D-02, -2.4D-16, 8.5D-02, r^2= 8.2D-01 + MO Center= -9.5D-02, 5.7D-16, 8.5D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.520852 1 O pz 9 0.386766 1 O pz @@ -4992,13 +4999,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.171531 2 H s Vector 5 Occ=2.000000D+00 E=-5.044782D-01 - MO Center= 3.0D-02, 9.8D-15, 9.4D-02, r^2= 6.0D-01 + MO Center= 3.0D-02, -5.6D-15, 9.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644965 1 O py 8 0.505463 1 O py Vector 6 Occ=0.000000D+00 E= 1.735801D-01 - MO Center= -7.1D-01, -4.4D-16, -6.0D-01, r^2= 2.0D+00 + MO Center= -7.1D-01, 2.0D-16, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.168490 2 H s 6 -1.080206 1 O s @@ -5007,7 +5014,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.212071 1 O pz Vector 7 Occ=0.000000D+00 E= 3.135412D-01 - MO Center= 7.8D-01, -6.3D-16, -6.2D-01, r^2= 2.2D+00 + MO Center= 7.8D-01, 2.4D-16, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.169829 3 H s 6 -1.301812 1 O s @@ -5020,12 +5027,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ----- ------------ --------------- ----- ------------ --------------- 16 1.131295 2 H s 17 -1.103459 2 H s 6 0.642953 1 O s 9 -0.239506 1 O pz - 12 0.233314 1 O dxz 5 0.232298 1 O pz + 5 0.232298 1 O pz 12 0.233314 1 O dxz 18 -0.223829 3 H s 2 -0.220888 1 O s 7 0.202522 1 O px 3 0.153272 1 O px Vector 9 Occ=0.000000D+00 E= 1.108823D+00 - MO Center= -3.0D-01, -6.8D-15, 4.7D-01, r^2= 1.2D+00 + MO Center= -3.0D-01, 5.4D-15, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.960025 1 O s 9 0.916262 1 O pz @@ -5035,13 +5042,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.277538 1 O dyy 3 0.257913 1 O px Vector 10 Occ=0.000000D+00 E= 1.166353D+00 - MO Center= 1.8D-02, 1.6D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.8D-02, -2.4D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039182 1 O py 4 -0.958824 1 O py Vector 11 Occ=0.000000D+00 E= 1.277079D+00 - MO Center= 2.7D-01, 1.4D-15, 2.7D-01, r^2= 1.1D+00 + MO Center= 2.7D-01, -3.5D-16, 2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.423946 1 O px 6 1.319088 1 O s @@ -5051,7 +5058,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.211678 1 O dxz 10 -0.163199 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.451075D+00 - MO Center= -2.7D-02, 3.5D-15, -3.2D-01, r^2= 1.3D+00 + MO Center= -2.7D-02, -3.2D-15, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.597536 1 O s 2 -1.316389 1 O s @@ -5061,7 +5068,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.374943 2 H s 5 0.352600 1 O pz Vector 13 Occ=0.000000D+00 E= 1.581284D+00 - MO Center= 4.8D-01, 2.8D-16, -2.1D-01, r^2= 8.2D-01 + MO Center= 4.8D-01, -2.0D-16, -2.1D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.702742 1 O s 19 -1.373506 3 H s @@ -5071,14 +5078,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.383639 1 O pz 9 -0.280225 1 O pz Vector 14 Occ=0.000000D+00 E= 2.015201D+00 - MO Center= 1.1D-02, -6.6D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.1D-02, 4.2D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004006 1 O dzz 10 -0.590932 1 O dxx 13 -0.361649 1 O dyy 6 -0.221574 1 O s Vector 15 Occ=0.000000D+00 E= 2.018976D+00 - MO Center= 7.3D-03, 2.6D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 7.3D-03, -1.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.557119 1 O dxy 14 -0.756673 1 O dyz @@ -5086,13 +5093,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.219019903077 0.000000000000 -1.385210481691 - 0.000000000000 6.540158771735 0.000000000000 - -1.385210481691 0.000000000000 4.321138868658 + 2.219019903076 0.000000000000 -1.385210481684 + 0.000000000000 6.540158771732 0.000000000000 + -1.385210481684 0.000000000000 4.321138868656 Mulliken analysis of the total density -------------------------------------- @@ -5108,11 +5115,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.150668 0.000000 -0.314526 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.856298 0.000000 0.000000 + 1 0 0 1 -0.856298 0.000000 -0.000000 2 2 0 0 -2.957882 0.000000 4.275020 2 1 1 0 0.000000 0.000000 0.000000 @@ -5131,7 +5138,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8694522193 A.U. DMX -0.1506682886 DMXEFC 0.0000000000 @@ -5163,8 +5170,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -5178,7 +5185,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 3.0s + Forming initial guess at 5.2s Loading old vectors from job with title : @@ -5186,7 +5193,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 3.0s + Starting SCF solution at 5.2s @@ -5201,55 +5208,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8145074424 1.22D-01 4.77D-02 2.7 - 2 -75.8154435277 9.64D-03 3.89D-03 2.7 - 3 -75.8154538151 4.58D-05 2.09D-05 2.8 - 4 -75.8154538154 2.74D-08 9.63D-09 2.8 + 1 -75.8145074424 1.22D-01 4.77D-02 5.2 + 2 -75.8154435277 9.64D-03 3.89D-03 5.2 + 3 -75.8154538151 4.58D-05 2.09D-05 5.3 + 4 -75.8154538154 2.74D-08 9.63D-09 5.4 Final RHF results ------------------ - Total SCF energy = -75.815453815352 - One-electron energy = -124.161259559612 - Two-electron energy = 38.321072841528 - Nuclear repulsion energy = 10.024732902732 + Total SCF energy = -75.815453815354 + One-electron energy = -124.161259559601 + Two-electron energy = 38.321072841523 + Nuclear repulsion energy = 10.024732902724 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5521 - 2 -1.4174 - 3 -0.7285 - 4 -0.5551 - 5 -0.5064 - 6 0.1630 - 7 0.3145 - 8 0.9230 - 9 1.0999 - 10 1.1655 - 11 1.2866 - 12 1.4593 - 13 1.6397 - 14 2.0144 - 15 2.0176 + 1 -20.5521 + 2 -1.4174 + 3 -0.7285 + 4 -0.5551 + 5 -0.5064 + 6 0.1630 + 7 0.3145 + 8 0.9230 + 9 1.0999 + 10 1.1655 + 11 1.2866 + 12 1.4593 + 13 1.6397 + 14 2.0144 + 15 2.0176 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.417416D+00 - MO Center= 1.8D-01, -1.4D-15, -7.4D-02, r^2= 4.2D-01 + MO Center= 1.8D-01, 7.3D-16, -7.4D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469562 1 O s 6 0.358632 1 O s 18 0.245884 3 H s 1 -0.209679 1 O s Vector 3 Occ=2.000000D+00 E=-7.285193D-01 - MO Center= -1.8D-01, -3.0D-15, 2.9D-02, r^2= 6.7D-01 + MO Center= -1.8D-01, 1.9D-15, 2.9D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.478099 1 O px 6 -0.310340 1 O s @@ -5257,7 +5264,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.233315 1 O pz 16 -0.159199 2 H s Vector 4 Occ=2.000000D+00 E=-5.550968D-01 - MO Center= -1.1D-01, -3.4D-16, 6.3D-02, r^2= 8.5D-01 + MO Center= -1.1D-01, 6.1D-16, 6.3D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.512075 1 O pz 9 0.381820 1 O pz @@ -5265,13 +5272,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.184697 2 H s 3 0.159231 1 O px Vector 5 Occ=2.000000D+00 E=-5.064436D-01 - MO Center= 3.5D-02, 1.0D-14, 9.4D-02, r^2= 5.9D-01 + MO Center= 3.5D-02, -5.8D-15, 9.4D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646995 1 O py 8 0.503197 1 O py Vector 6 Occ=0.000000D+00 E= 1.629508D-01 - MO Center= -7.5D-01, -4.5D-16, -5.9D-01, r^2= 1.9D+00 + MO Center= -7.5D-01, 1.8D-16, -5.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.141229 2 H s 6 -1.008857 1 O s @@ -5280,7 +5287,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.212782 1 O pz 16 0.156672 2 H s Vector 7 Occ=0.000000D+00 E= 3.144620D-01 - MO Center= 8.2D-01, -7.4D-16, -6.2D-01, r^2= 2.1D+00 + MO Center= 8.2D-01, 3.0D-16, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.260427 3 H s 6 -1.452468 1 O s @@ -5288,17 +5295,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.231104 1 O pz 3 -0.229305 1 O px Vector 8 Occ=0.000000D+00 E= 9.229520D-01 - MO Center= -8.9D-01, -1.1D-16, -4.9D-01, r^2= 1.3D+00 + MO Center= -8.9D-01, 9.6D-18, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.144934 2 H s 16 -1.131643 2 H s 6 -0.677435 1 O s 9 0.267514 1 O pz - 5 -0.235394 1 O pz 12 -0.222665 1 O dxz - 2 0.222437 1 O s 18 0.205631 3 H s + 5 -0.235394 1 O pz 2 0.222437 1 O s + 12 -0.222665 1 O dxz 18 0.205631 3 H s 3 -0.156897 1 O px 7 -0.151948 1 O px Vector 9 Occ=0.000000D+00 E= 1.099861D+00 - MO Center= -3.2D-01, -7.1D-15, 4.7D-01, r^2= 1.2D+00 + MO Center= -3.2D-01, 3.1D-15, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.940556 1 O pz 7 -0.819117 1 O px @@ -5308,33 +5315,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.273776 1 O dzz 19 0.273215 3 H s Vector 10 Occ=0.000000D+00 E= 1.165526D+00 - MO Center= 2.1D-02, 2.6D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 2.1D-02, -4.4D-16, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040326 1 O py 4 -0.957315 1 O py Vector 11 Occ=0.000000D+00 E= 1.286605D+00 - MO Center= 2.9D-01, 1.3D-15, 2.9D-01, r^2= 1.1D+00 + MO Center= 2.9D-01, -5.4D-16, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.456521 1 O px 6 1.455735 1 O s + 6 1.455735 1 O s 7 1.456521 1 O px 19 -0.944452 3 H s 18 -0.630284 3 H s 3 -0.572472 1 O px 5 -0.560369 1 O pz 17 0.455131 2 H s 2 -0.325270 1 O s 12 0.207100 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.459331D+00 - MO Center= 7.4D-03, 2.8D-15, -3.3D-01, r^2= 1.3D+00 + MO Center= 7.4D-03, -2.5D-15, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.767922 1 O s 2 -1.359117 1 O s 19 -1.316809 3 H s 9 -1.062378 1 O pz 10 -0.653826 1 O dxx 18 -0.447146 3 H s 16 -0.427328 2 H s 15 -0.394626 1 O dzz - 5 0.336396 1 O pz 17 -0.286792 2 H s + 5 0.336396 1 O pz 3 0.286539 1 O px Vector 13 Occ=0.000000D+00 E= 1.639723D+00 - MO Center= 4.4D-01, 2.5D-16, -1.8D-01, r^2= 7.8D-01 + MO Center= 4.4D-01, -2.8D-16, -1.8D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.612757 1 O s 19 -1.300298 3 H s @@ -5344,14 +5351,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.379870 1 O pz 9 -0.244721 1 O pz Vector 14 Occ=0.000000D+00 E= 2.014420D+00 - MO Center= 1.2D-02, -6.5D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.2D-02, 4.3D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000970 1 O dzz 10 -0.600057 1 O dxx 13 -0.354112 1 O dyy 6 -0.211558 1 O s Vector 15 Occ=0.000000D+00 E= 2.017567D+00 - MO Center= 1.0D-02, 2.6D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.0D-02, -1.6D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.533229 1 O dxy 14 -0.803556 1 O dyz @@ -5359,13 +5366,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.257856498612 0.000000000000 -1.598319791761 - 0.000000000000 6.654622600663 0.000000000000 - -1.598319791761 0.000000000000 4.396766102051 + 2.257856498610 0.000000000000 -1.598319791754 + 0.000000000000 6.654622600659 0.000000000000 + -1.598319791754 0.000000000000 4.396766102048 Mulliken analysis of the total density -------------------------------------- @@ -5381,11 +5388,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.176220 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.854543 0.000000 0.000000 + 1 0 0 1 -0.854543 0.000000 -0.000000 2 2 0 0 -2.924946 0.000000 4.345895 2 1 1 0 0.000000 0.000000 0.000000 @@ -5404,7 +5411,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8725237792 A.U. DMX -0.1762204455 DMXEFC 0.0000000000 @@ -5436,8 +5443,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -5451,7 +5458,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 3.1s + Forming initial guess at 5.5s Loading old vectors from job with title : @@ -5459,7 +5466,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 3.1s + Starting SCF solution at 5.5s @@ -5474,127 +5481,127 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.6155311429 1.23D+00 4.78D-01 2.9 - 2 -75.7081983789 4.14D-01 2.13D-01 2.9 - 3 -75.7173502783 1.14D-01 4.10D-02 2.9 - 4 -75.7179026187 5.63D-03 1.84D-03 2.9 - 5 -75.7179054676 6.41D-06 2.45D-06 2.9 - 6 -75.7179054676 6.83D-08 2.88D-08 3.0 + 1 -75.6155311429 1.23D+00 4.78D-01 5.5 + 2 -75.7081983789 4.14D-01 2.13D-01 5.5 + 3 -75.7173502783 1.14D-01 4.10D-02 5.5 + 4 -75.7179026187 5.63D-03 1.84D-03 5.6 + 5 -75.7179054676 6.41D-06 2.45D-06 5.7 + 6 -75.7179054676 6.83D-08 2.88D-08 5.7 Final RHF results ------------------ - Total SCF energy = -75.717905467632 - One-electron energy = -128.940236367426 - Two-electron energy = 40.385139305954 - Nuclear repulsion energy = 12.837191593840 + Total SCF energy = -75.717905467633 + One-electron energy = -128.940236367417 + Two-electron energy = 40.385139305950 + Nuclear repulsion energy = 12.837191593833 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5092 - 2 -1.5363 - 3 -0.8894 - 4 -0.6204 - 5 -0.5297 - 6 0.2502 - 7 0.3509 - 8 1.0975 - 9 1.1249 - 10 1.1590 - 11 1.4590 - 12 1.6105 - 13 1.6373 - 14 1.9662 - 15 1.9692 + 1 -20.5092 + 2 -1.5363 + 3 -0.8894 + 4 -0.6204 + 5 -0.5297 + 6 0.2502 + 7 0.3509 + 8 1.0975 + 9 1.1249 + 10 1.1590 + 11 1.4590 + 12 1.6105 + 13 1.6373 + 14 1.9662 + 15 1.9692 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.536310D+00 - MO Center= 2.5D-08, -6.4D-15, -1.2D-01, r^2= 4.1D-01 + MO Center= 2.5D-08, 7.6D-15, -1.2D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471539 1 O s 6 0.266542 1 O s - 1 -0.211502 1 O s 18 0.207373 3 H s - 16 0.207373 2 H s 5 -0.170574 1 O pz + 1 -0.211502 1 O s 16 0.207373 2 H s + 18 0.207373 3 H s 5 -0.170574 1 O pz Vector 3 Occ=2.000000D+00 E=-8.893896D-01 - MO Center= -3.7D-08, -1.2D-14, -6.2D-02, r^2= 5.4D-01 + MO Center= -3.7D-08, 1.4D-14, -6.2D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.568037 1 O px 18 0.270119 3 H s - 16 -0.270119 2 H s 7 0.212341 1 O px + 3 0.568037 1 O px 16 -0.270119 2 H s + 18 0.270119 3 H s 7 0.212341 1 O px Vector 4 Occ=2.000000D+00 E=-6.203864D-01 - MO Center= 2.6D-09, -9.4D-15, 2.8D-01, r^2= 5.3D-01 + MO Center= 2.6D-09, 1.2D-14, 2.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.586938 1 O pz 9 0.379885 1 O pz 6 0.362643 1 O s 2 0.179719 1 O s Vector 5 Occ=2.000000D+00 E=-5.297337D-01 - MO Center= 2.9D-09, 5.8D-14, 6.9D-02, r^2= 5.9D-01 + MO Center= 2.9D-09, -6.9D-14, 6.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646046 1 O py 8 0.503823 1 O py Vector 6 Occ=0.000000D+00 E= 2.502419D-01 - MO Center= -2.7D-08, -5.4D-15, -6.5D-01, r^2= 2.6D+00 + MO Center= -2.7D-08, 5.6D-15, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.045090 1 O s 19 -1.279604 3 H s - 17 -1.279604 2 H s 9 -0.400176 1 O pz + 6 2.045090 1 O s 17 -1.279604 2 H s + 19 -1.279604 3 H s 9 -0.400176 1 O pz Vector 7 Occ=0.000000D+00 E= 3.508808D-01 - MO Center= 1.3D-08, -2.9D-17, -5.9D-01, r^2= 2.9D+00 + MO Center= 1.3D-08, 3.7D-17, -5.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.135487 3 H s 17 -2.135487 2 H s + 17 -2.135487 2 H s 19 2.135487 3 H s 7 -0.952251 1 O px 3 -0.243039 1 O px Vector 8 Occ=0.000000D+00 E= 1.097549D+00 - MO Center= -2.2D-07, -1.8D-14, 4.5D-01, r^2= 1.2D+00 + MO Center= -2.2D-07, 2.1D-14, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.237909 1 O pz 5 -0.768398 1 O pz - 2 -0.429806 1 O s 18 0.364980 3 H s - 16 0.364980 2 H s 15 -0.211244 1 O dzz + 2 -0.429806 1 O s 16 0.364980 2 H s + 18 0.364980 3 H s 15 -0.211244 1 O dzz 10 -0.205650 1 O dxx 6 0.197105 1 O s 13 -0.174139 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.124921D+00 - MO Center= 2.1D-07, -1.3D-15, 3.0D-01, r^2= 1.3D+00 + MO Center= 2.1D-07, 1.5D-15, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.930214 1 O px 19 -0.950513 3 H s - 17 0.950513 2 H s 16 0.755905 2 H s + 7 1.930214 1 O px 17 0.950513 2 H s + 19 -0.950513 3 H s 16 0.755905 2 H s 18 -0.755904 3 H s 3 -0.273490 1 O px 12 0.151539 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.159007D+00 - MO Center= 1.1D-09, -5.5D-15, 9.8D-02, r^2= 1.1D+00 + MO Center= 1.1D-09, 7.7D-15, 9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040122 1 O py 4 -0.957797 1 O py Vector 11 Occ=0.000000D+00 E= 1.459044D+00 - MO Center= 3.8D-08, 2.5D-14, -2.6D-01, r^2= 1.5D+00 + MO Center= 3.8D-08, -3.0D-14, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.708627 1 O s 2 -1.503848 1 O s - 19 -1.139815 3 H s 17 -1.139815 2 H s + 17 -1.139815 2 H s 19 -1.139815 3 H s 9 -0.959392 1 O pz 10 -0.701835 1 O dxx 16 -0.444796 2 H s 18 -0.444796 3 H s 15 -0.368460 1 O dzz 13 -0.259797 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.610503D+00 - MO Center= -1.3D-06, 5.5D-16, -1.4D-01, r^2= 1.0D+00 + MO Center= -1.3D-06, -5.2D-16, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.264318 2 H s 19 -1.264316 3 H s @@ -5603,25 +5610,25 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.360467 3 H s Vector 13 Occ=0.000000D+00 E= 1.637272D+00 - MO Center= 1.2D-06, 1.6D-15, -2.0D-01, r^2= 8.9D-01 + MO Center= 1.2D-06, -1.3D-15, -2.0D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.739128 1 O s 2 -1.088624 1 O s - 19 -0.659152 3 H s 17 -0.659148 2 H s - 13 -0.599558 1 O dyy 18 0.593100 3 H s - 16 0.593098 2 H s 5 0.533140 1 O pz + 17 -0.659148 2 H s 19 -0.659152 3 H s + 13 -0.599558 1 O dyy 16 0.593098 2 H s + 18 0.593100 3 H s 5 0.533140 1 O pz 15 -0.359681 1 O dzz 9 -0.259385 1 O pz Vector 14 Occ=0.000000D+00 E= 1.966212D+00 - MO Center= 1.6D-09, -3.7D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.6D-09, 4.3D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.982021 1 O dzz 13 -0.495342 1 O dyy 10 -0.492664 1 O dxx 6 -0.196396 1 O s - 18 0.165527 3 H s 16 0.165527 2 H s + 16 0.165527 2 H s 18 0.165527 3 H s Vector 15 Occ=0.000000D+00 E= 1.969175D+00 - MO Center= 2.4D-09, 1.2D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= 2.4D-09, -1.4D-14, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -5633,9 +5640,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.094890571635 0.000000000000 -0.000000109223 - 0.000000000000 3.243575333107 0.000000000000 - -0.000000109223 0.000000000000 2.148684761472 + 1.094890571623 0.000000000000 -0.000000109223 + 0.000000000000 3.243575333111 0.000000000000 + -0.000000109223 0.000000000000 2.148684761489 Mulliken analysis of the total density -------------------------------------- @@ -5653,12 +5660,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.731598 0.000000 0.265581 2 2 0 0 -3.360827 0.000000 2.132002 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.903505 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -5706,8 +5713,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -5721,7 +5728,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 3.3s + Forming initial guess at 5.8s Loading old vectors from job with title : @@ -5729,7 +5736,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 3.3s + Starting SCF solution at 5.8s @@ -5744,125 +5751,125 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8100956373 1.85D-01 7.89D-02 3.0 - 2 -75.8118224544 8.38D-03 3.35D-03 3.0 - 3 -75.8118287829 3.77D-05 1.57D-05 3.1 - 4 -75.8118287830 4.45D-08 2.11D-08 3.1 + 1 -75.8100956373 1.85D-01 7.89D-02 5.8 + 2 -75.8118224544 8.38D-03 3.35D-03 5.8 + 3 -75.8118287829 3.77D-05 1.57D-05 5.9 + 4 -75.8118287830 4.45D-08 2.11D-08 6.0 Final RHF results ------------------ - Total SCF energy = -75.811828783006 - One-electron energy = -128.014214314011 - Two-electron energy = 39.987408996739 - Nuclear repulsion energy = 12.214976534266 + Total SCF energy = -75.811828783007 + One-electron energy = -128.014214314004 + Two-electron energy = 39.987408996737 + Nuclear repulsion energy = 12.214976534261 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5140 - 2 -1.5050 - 3 -0.8630 - 4 -0.6136 - 5 -0.5241 - 6 0.2473 - 7 0.3479 - 8 1.1078 - 9 1.1167 - 10 1.1616 - 11 1.4506 - 12 1.5668 - 13 1.5742 - 14 1.9695 - 15 1.9754 + 1 -20.5140 + 2 -1.5050 + 3 -0.8630 + 4 -0.6136 + 5 -0.5241 + 6 0.2473 + 7 0.3479 + 8 1.1078 + 9 1.1167 + 10 1.1616 + 11 1.4506 + 12 1.5668 + 13 1.5742 + 14 1.9695 + 15 1.9754 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.505032D+00 - MO Center= 2.0D-08, -6.7D-15, -1.2D-01, r^2= 4.3D-01 + MO Center= 2.0D-08, 8.0D-15, -1.2D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472992 1 O s 6 0.294281 1 O s - 1 -0.209712 1 O s 18 0.195434 3 H s - 16 0.195434 2 H s 5 -0.159965 1 O pz + 1 -0.209712 1 O s 16 0.195434 2 H s + 18 0.195434 3 H s 5 -0.159965 1 O pz Vector 3 Occ=2.000000D+00 E=-8.630257D-01 - MO Center= -2.9D-08, -1.2D-14, -6.7D-02, r^2= 5.6D-01 + MO Center= -2.9D-08, 1.4D-14, -6.7D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.558790 1 O px 18 0.263231 3 H s - 16 -0.263231 2 H s 7 0.230669 1 O px + 3 0.558790 1 O px 16 -0.263231 2 H s + 18 0.263231 3 H s 7 0.230669 1 O px Vector 4 Occ=2.000000D+00 E=-6.135684D-01 - MO Center= 1.4D-09, -8.5D-15, 2.7D-01, r^2= 5.5D-01 + MO Center= 1.4D-09, 1.1D-14, 2.7D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.583282 1 O pz 9 0.385951 1 O pz 6 0.358960 1 O s 2 0.176803 1 O s Vector 5 Occ=2.000000D+00 E=-5.240668D-01 - MO Center= 2.9D-09, 5.8D-14, 7.2D-02, r^2= 6.0D-01 + MO Center= 2.9D-09, -6.9D-14, 7.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643310 1 O py 8 0.506887 1 O py Vector 6 Occ=0.000000D+00 E= 2.472925D-01 - MO Center= -3.8D-08, -5.0D-15, -6.5D-01, r^2= 2.6D+00 + MO Center= -3.8D-08, 5.2D-15, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.964668 1 O s 17 -1.251609 2 H s 19 -1.251609 3 H s 9 -0.420468 1 O pz Vector 7 Occ=0.000000D+00 E= 3.479138D-01 - MO Center= 2.9D-08, -7.0D-17, -6.0D-01, r^2= 2.9D+00 + MO Center= 2.9D-08, 8.4D-17, -6.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.013978 3 H s 17 -2.013978 2 H s + 17 -2.013978 2 H s 19 2.013978 3 H s 7 -0.937902 1 O px 3 -0.252488 1 O px Vector 8 Occ=0.000000D+00 E= 1.107803D+00 - MO Center= -5.4D-07, -2.4D-14, 4.6D-01, r^2= 1.1D+00 + MO Center= -5.4D-07, 3.0D-14, 4.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.188995 1 O pz 5 -0.771742 1 O pz 2 -0.480345 1 O s 6 0.415666 1 O s - 18 0.346302 3 H s 16 0.346301 2 H s + 16 0.346301 2 H s 18 0.346302 3 H s 15 -0.226634 1 O dzz 10 -0.206396 1 O dxx 13 -0.196076 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.116708D+00 - MO Center= 5.2D-07, -1.2D-15, 2.9D-01, r^2= 1.2D+00 + MO Center= 5.2D-07, 1.5D-15, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.787392 1 O px 16 0.768674 2 H s - 18 -0.768674 3 H s 19 -0.725556 3 H s - 17 0.725556 2 H s 3 -0.238570 1 O px + 18 -0.768674 3 H s 17 0.725556 2 H s + 19 -0.725556 3 H s 3 -0.238570 1 O px 12 0.187372 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.161619D+00 - MO Center= 1.1D-09, -1.1D-15, 9.9D-02, r^2= 1.1D+00 + MO Center= 1.1D-09, 1.3D-15, 9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038563 1 O py 4 -0.959816 1 O py Vector 11 Occ=0.000000D+00 E= 1.450567D+00 - MO Center= 4.7D-08, 2.5D-14, -2.5D-01, r^2= 1.4D+00 + MO Center= 4.7D-08, -3.1D-14, -2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.441198 1 O s 2 -1.419522 1 O s - 19 -1.031276 3 H s 17 -1.031276 2 H s + 17 -1.031276 2 H s 19 -1.031276 3 H s 9 -0.976615 1 O pz 10 -0.705560 1 O dxx 16 -0.501848 2 H s 18 -0.501848 3 H s 15 -0.349215 1 O dzz 13 -0.221502 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.566758D+00 - MO Center= -4.4D-06, 5.4D-16, -1.4D-01, r^2= 1.1D+00 + MO Center= -4.4D-06, -5.9D-16, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.246640 2 H s 19 -1.246633 3 H s @@ -5871,25 +5878,25 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.359760 3 H s Vector 13 Occ=0.000000D+00 E= 1.574200D+00 - MO Center= 4.3D-06, 5.7D-16, -2.6D-01, r^2= 9.6D-01 + MO Center= 4.3D-06, -1.4D-16, -2.6D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.922152 1 O s 2 -1.133720 1 O s - 19 -0.726375 3 H s 17 -0.726364 2 H s - 18 0.616375 3 H s 16 0.616372 2 H s + 17 -0.726364 2 H s 19 -0.726375 3 H s + 16 0.616372 2 H s 18 0.616375 3 H s 5 0.574160 1 O pz 13 -0.569307 1 O dyy 15 -0.345314 1 O dzz 9 -0.315152 1 O pz Vector 14 Occ=0.000000D+00 E= 1.969536D+00 - MO Center= 1.1D-09, -3.5D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.1D-09, 4.1D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.992504 1 O dzz 10 -0.517774 1 O dxx 13 -0.459186 1 O dyy 6 -0.250672 1 O s - 18 0.151672 3 H s 16 0.151672 2 H s + 16 0.151672 2 H s 18 0.151672 3 H s Vector 15 Occ=0.000000D+00 E= 1.975408D+00 - MO Center= 1.3D-09, 1.2D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= 1.3D-09, -1.4D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -5901,9 +5908,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.210343382599 0.000000000000 -0.000000099492 - 0.000000000000 3.582374012898 0.000000000000 - -0.000000099492 0.000000000000 2.372030630300 + 1.210343382587 0.000000000000 -0.000000099492 + 0.000000000000 3.582374012902 0.000000000000 + -0.000000099492 0.000000000000 2.372030630315 Mulliken analysis of the total density -------------------------------------- @@ -5919,14 +5926,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.752619 0.000000 0.230170 2 2 0 0 -3.333824 0.000000 2.353614 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.970173 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -5974,8 +5981,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -5989,7 +5996,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 3.4s + Forming initial guess at 6.0s Loading old vectors from job with title : @@ -5997,7 +6004,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 3.4s + Starting SCF solution at 6.0s @@ -6012,99 +6019,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8799285064 1.75D-01 7.71D-02 3.1 - 2 -75.8815124975 8.40D-03 3.34D-03 3.2 - 3 -75.8815190495 1.92D-05 8.28D-06 3.2 - 4 -75.8815190495 3.12D-08 1.90D-08 3.2 + 1 -75.8799285064 1.75D-01 7.71D-02 6.0 + 2 -75.8815124975 8.40D-03 3.34D-03 6.1 + 3 -75.8815190495 1.92D-05 8.28D-06 6.2 + 4 -75.8815190495 3.12D-08 1.90D-08 6.3 Final RHF results ------------------ - Total SCF energy = -75.881519049545 - One-electron energy = -127.146385709246 - Two-electron energy = 39.614577404635 - Nuclear repulsion energy = 11.650289255066 + Total SCF energy = -75.881519049544 + One-electron energy = -127.146385709238 + Two-electron energy = 39.614577404633 + Nuclear repulsion energy = 11.650289255062 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5199 - 2 -1.4755 - 3 -0.8375 - 4 -0.6068 - 5 -0.5189 - 6 0.2438 - 7 0.3441 - 8 1.1074 - 9 1.1167 - 10 1.1636 - 11 1.4392 - 12 1.5120 - 13 1.5257 - 14 1.9750 - 15 1.9827 + 1 -20.5199 + 2 -1.4755 + 3 -0.8375 + 4 -0.6068 + 5 -0.5189 + 6 0.2438 + 7 0.3441 + 8 1.1074 + 9 1.1167 + 10 1.1636 + 11 1.4392 + 12 1.5120 + 13 1.5257 + 14 1.9750 + 15 1.9827 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.475496D+00 - MO Center= 1.7D-08, -7.0D-15, -1.1D-01, r^2= 4.4D-01 + MO Center= 1.7D-08, 8.3D-15, -1.1D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473708 1 O s 6 0.320715 1 O s - 1 -0.208552 1 O s 18 0.184171 3 H s - 16 0.184171 2 H s + 1 -0.208552 1 O s 16 0.184171 2 H s + 18 0.184171 3 H s Vector 3 Occ=2.000000D+00 E=-8.375137D-01 - MO Center= -2.4D-08, -1.2D-14, -7.2D-02, r^2= 5.9D-01 + MO Center= -2.4D-08, 1.4D-14, -7.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.549931 1 O px 18 0.257214 3 H s - 16 -0.257214 2 H s 7 0.246592 1 O px + 3 0.549931 1 O px 16 -0.257214 2 H s + 18 0.257214 3 H s 7 0.246592 1 O px Vector 4 Occ=2.000000D+00 E=-6.068239D-01 - MO Center= 4.8D-10, -7.7D-15, 2.6D-01, r^2= 5.6D-01 + MO Center= 4.8D-10, 1.0D-14, 2.6D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.579571 1 O pz 9 0.391082 1 O pz 6 0.354998 1 O s 2 0.174336 1 O s Vector 5 Occ=2.000000D+00 E=-5.188680D-01 - MO Center= 2.5D-09, 5.7D-14, 7.6D-02, r^2= 6.0D-01 + MO Center= 2.5D-09, -6.8D-14, 7.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641259 1 O py 8 0.509202 1 O py Vector 6 Occ=0.000000D+00 E= 2.437913D-01 - MO Center= -3.9D-08, -4.7D-15, -6.5D-01, r^2= 2.6D+00 + MO Center= -3.9D-08, 4.8D-15, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.883898 1 O s 17 -1.222800 2 H s 19 -1.222800 3 H s 9 -0.438728 1 O pz Vector 7 Occ=0.000000D+00 E= 3.440668D-01 - MO Center= 3.4D-08, -1.2D-16, -6.1D-01, r^2= 2.9D+00 + MO Center= 3.4D-08, 1.3D-16, -6.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.902401 3 H s 17 -1.902401 2 H s + 17 -1.902401 2 H s 19 1.902401 3 H s 7 -0.923401 1 O px 3 -0.262743 1 O px Vector 8 Occ=0.000000D+00 E= 1.107411D+00 - MO Center= -3.8D-07, -1.3D-15, 2.7D-01, r^2= 1.2D+00 + MO Center= -3.8D-07, 1.5D-15, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.633206 1 O px 18 -0.782779 3 H s - 16 0.782779 2 H s 19 -0.510808 3 H s - 17 0.510808 2 H s 12 0.223236 1 O dxz + 7 1.633206 1 O px 16 0.782779 2 H s + 18 -0.782779 3 H s 17 0.510808 2 H s + 19 -0.510808 3 H s 12 0.223236 1 O dxz 3 -0.196023 1 O px Vector 9 Occ=0.000000D+00 E= 1.116686D+00 - MO Center= 3.5D-07, -3.3D-14, 4.8D-01, r^2= 1.1D+00 + MO Center= 3.5D-07, 4.0D-14, 4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.136188 1 O pz 5 -0.769972 1 O pz @@ -6114,49 +6121,49 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.208042 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.163620D+00 - MO Center= 1.0D-09, 5.7D-15, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.0D-09, -7.0D-15, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037363 1 O py 4 -0.961327 1 O py Vector 11 Occ=0.000000D+00 E= 1.439168D+00 - MO Center= 6.0D-08, 2.3D-14, -2.2D-01, r^2= 1.3D+00 + MO Center= 6.0D-08, -2.8D-14, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.902224 1 O s 2 -1.194761 1 O s - 9 -0.934576 1 O pz 19 -0.822824 3 H s - 17 -0.822824 2 H s 10 -0.697628 1 O dxx + 9 -0.934576 1 O pz 17 -0.822824 2 H s + 19 -0.822824 3 H s 10 -0.697628 1 O dxx 16 -0.625810 2 H s 18 -0.625810 3 H s 15 -0.292529 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.512044D+00 - MO Center= -2.1D-06, 2.6D-15, -3.4D-01, r^2= 1.1D+00 + MO Center= -2.1D-06, -2.8D-15, -3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.542752 1 O s 2 -1.305046 1 O s 17 -0.883053 2 H s 19 -0.883049 3 H s - 5 0.606824 1 O pz 16 0.550523 2 H s - 18 0.550522 3 H s 13 -0.550126 1 O dyy + 5 0.606824 1 O pz 13 -0.550126 1 O dyy + 16 0.550523 2 H s 18 0.550522 3 H s 9 -0.490765 1 O pz 15 -0.370653 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.525747D+00 - MO Center= 2.0D-06, 5.3D-16, -1.4D-01, r^2= 1.2D+00 + MO Center= 2.0D-06, -6.7D-16, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.299286 1 O px 19 -1.225253 3 H s - 17 1.225250 2 H s 3 -1.026752 1 O px - 12 -0.507259 1 O dxz 18 0.344392 3 H s - 16 -0.344390 2 H s + 7 1.299286 1 O px 17 1.225250 2 H s + 19 -1.225253 3 H s 3 -1.026752 1 O px + 12 -0.507259 1 O dxz 16 -0.344390 2 H s + 18 0.344392 3 H s Vector 14 Occ=0.000000D+00 E= 1.974951D+00 - MO Center= 9.5D-10, -3.4D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 9.5D-10, 3.9D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999598 1 O dzz 10 -0.533804 1 O dxx 13 -0.433608 1 O dyy 6 -0.279074 1 O s Vector 15 Occ=0.000000D+00 E= 1.982720D+00 - MO Center= 7.6D-10, 1.3D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 7.6D-10, -1.4D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -6164,13 +6171,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.331582036048 0.000000000000 -0.000000088274 - 0.000000000000 3.937999675679 0.000000000000 - -0.000000088274 0.000000000000 2.606417639631 + 1.331582036038 0.000000000000 -0.000000088274 + 0.000000000000 3.937999675683 0.000000000000 + -0.000000088274 0.000000000000 2.606417639645 Mulliken analysis of the total density -------------------------------------- @@ -6186,14 +6193,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.773113 0.000000 0.194759 2 2 0 0 -3.301238 0.000000 2.586181 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.034650 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -6209,7 +6216,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.7731127028 A.U. DMX -0.0000000169 DMXEFC 0.0000000000 @@ -6241,8 +6248,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -6256,7 +6263,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 3.6s + Forming initial guess at 6.3s Loading old vectors from job with title : @@ -6264,7 +6271,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 3.6s + Starting SCF solution at 6.3s @@ -6279,98 +6286,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9305541001 1.64D-01 7.29D-02 3.3 - 2 -75.9319987390 8.38D-03 3.44D-03 3.3 - 3 -75.9320056122 2.02D-05 9.05D-06 3.3 - 4 -75.9320056122 3.34D-08 2.29D-08 3.4 + 1 -75.9305541001 1.64D-01 7.29D-02 6.3 + 2 -75.9319987390 8.38D-03 3.44D-03 6.4 + 3 -75.9320056122 2.02D-05 9.05D-06 6.4 + 4 -75.9320056122 3.34D-08 2.29D-08 6.5 Final RHF results ------------------ - Total SCF energy = -75.932005612229 - One-electron energy = -126.332163468508 - Two-electron energy = 39.264653676718 - Nuclear repulsion energy = 11.135504179561 + Total SCF energy = -75.932005612228 + One-electron energy = -126.332163468502 + Two-electron energy = 39.264653676717 + Nuclear repulsion energy = 11.135504179557 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5265 - 2 -1.4478 - 3 -0.8129 - 4 -0.6001 - 5 -0.5141 - 6 0.2397 - 7 0.3393 - 8 1.0967 - 9 1.1241 - 10 1.1651 - 11 1.4124 - 12 1.4661 - 13 1.4888 - 14 1.9819 - 15 1.9908 + 1 -20.5265 + 2 -1.4478 + 3 -0.8129 + 4 -0.6001 + 5 -0.5141 + 6 0.2397 + 7 0.3393 + 8 1.0967 + 9 1.1241 + 10 1.1651 + 11 1.4124 + 12 1.4661 + 13 1.4888 + 14 1.9819 + 15 1.9908 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.447793D+00 - MO Center= 1.4D-08, -7.3D-15, -1.0D-01, r^2= 4.5D-01 + MO Center= 1.4D-08, 8.6D-15, -1.0D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474006 1 O s 6 0.345576 1 O s - 1 -0.207924 1 O s 18 0.173583 3 H s - 16 0.173583 2 H s + 1 -0.207924 1 O s 16 0.173583 2 H s + 18 0.173583 3 H s Vector 3 Occ=2.000000D+00 E=-8.129082D-01 - MO Center= -1.9D-08, -1.2D-14, -7.7D-02, r^2= 6.2D-01 + MO Center= -1.9D-08, 1.4D-14, -7.7D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.541493 1 O px 7 0.260422 1 O px - 18 0.251879 3 H s 16 -0.251879 2 H s + 16 -0.251879 2 H s 18 0.251879 3 H s Vector 4 Occ=2.000000D+00 E=-6.001422D-01 - MO Center= -3.3D-10, -6.9D-15, 2.5D-01, r^2= 5.8D-01 + MO Center= -3.3D-10, 9.3D-15, 2.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575786 1 O pz 9 0.395301 1 O pz 6 0.350706 1 O s 2 0.172176 1 O s Vector 5 Occ=2.000000D+00 E=-5.141219D-01 - MO Center= 2.0D-09, 5.7D-14, 7.9D-02, r^2= 6.0D-01 + MO Center= 2.0D-09, -6.8D-14, 7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639822 1 O py 8 0.510849 1 O py Vector 6 Occ=0.000000D+00 E= 2.396869D-01 - MO Center= -3.8D-08, -4.3D-15, -6.6D-01, r^2= 2.6D+00 + MO Center= -3.8D-08, 4.5D-15, -6.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.802835 1 O s 17 -1.193179 2 H s 19 -1.193179 3 H s 9 -0.454897 1 O pz Vector 7 Occ=0.000000D+00 E= 3.393150D-01 - MO Center= 3.6D-08, -1.6D-16, -6.2D-01, r^2= 2.8D+00 + MO Center= 3.6D-08, 1.9D-16, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.799348 3 H s 17 -1.799348 2 H s + 17 -1.799348 2 H s 19 1.799348 3 H s 7 -0.908851 1 O px 3 -0.273641 1 O px Vector 8 Occ=0.000000D+00 E= 1.096679D+00 - MO Center= -1.0D-07, -8.8D-16, 2.4D-01, r^2= 1.2D+00 + MO Center= -1.0D-07, 1.3D-15, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.468933 1 O px 18 -0.797393 3 H s - 16 0.797393 2 H s 19 -0.306675 3 H s - 17 0.306675 2 H s 12 0.256815 1 O dxz + 7 1.468933 1 O px 16 0.797393 2 H s + 18 -0.797393 3 H s 17 0.306675 2 H s + 19 -0.306675 3 H s 12 0.256815 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.124078D+00 - MO Center= 6.7D-08, -4.4D-14, 4.9D-01, r^2= 1.1D+00 + MO Center= 6.7D-08, 5.5D-14, 4.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.080586 1 O pz 6 0.835758 1 O s @@ -6380,23 +6387,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.211208 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165128D+00 - MO Center= 9.3D-10, 1.5D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 9.3D-10, -1.9D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036492 1 O py 4 -0.962391 1 O py Vector 11 Occ=0.000000D+00 E= 1.412417D+00 - MO Center= -2.3D-08, 9.4D-15, -1.8D-01, r^2= 8.5D-01 + MO Center= -2.3D-08, -1.1D-14, -1.8D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.209532 1 O s 16 -0.833440 2 H s 18 -0.833440 3 H s 9 -0.609512 1 O pz 10 -0.558541 1 O dxx 2 -0.479098 1 O s - 5 -0.300153 1 O pz 19 -0.265282 3 H s - 17 -0.265281 2 H s + 5 -0.300153 1 O pz 17 -0.265281 2 H s + 19 -0.265282 3 H s Vector 12 Occ=0.000000D+00 E= 1.466057D+00 - MO Center= -6.9D-07, 1.7D-14, -4.3D-01, r^2= 1.5D+00 + MO Center= -6.9D-07, -2.0D-14, -4.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.891021 1 O s 2 -1.649149 1 O s @@ -6406,23 +6413,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.405201 1 O dxx 16 0.204417 2 H s Vector 13 Occ=0.000000D+00 E= 1.488772D+00 - MO Center= 7.3D-07, 5.4D-16, -1.2D-01, r^2= 1.2D+00 + MO Center= 7.3D-07, -6.8D-16, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.362060 1 O px 19 -1.196138 3 H s - 17 1.196137 2 H s 3 -1.041784 1 O px - 12 -0.403902 1 O dxz 18 0.315781 3 H s - 16 -0.315781 2 H s + 7 1.362060 1 O px 17 1.196137 2 H s + 19 -1.196138 3 H s 3 -1.041784 1 O px + 12 -0.403902 1 O dxz 16 -0.315781 2 H s + 18 0.315781 3 H s Vector 14 Occ=0.000000D+00 E= 1.981892D+00 - MO Center= 7.9D-10, -3.3D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 7.9D-10, 3.8D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004408 1 O dzz 10 -0.544000 1 O dxx 13 -0.416001 1 O dyy 6 -0.289021 1 O s Vector 15 Occ=0.000000D+00 E= 1.990825D+00 - MO Center= 4.0D-10, 1.2D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 4.0D-10, -1.4D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -6434,9 +6441,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.458606531984 0.000000000000 -0.000000075569 - 0.000000000000 4.310452321450 0.000000000000 - -0.000000075569 0.000000000000 2.851845789466 + 1.458606531976 0.000000000000 -0.000000075569 + 0.000000000000 4.310452321453 0.000000000000 + -0.000000075569 0.000000000000 2.851845789478 Mulliken analysis of the total density -------------------------------------- @@ -6452,14 +6459,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.792774 0.000000 0.159349 2 2 0 0 -3.263708 0.000000 2.829703 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.097109 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -6507,8 +6514,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -6522,7 +6529,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 3.7s + Forming initial guess at 6.6s Loading old vectors from job with title : @@ -6530,7 +6537,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 3.7s + Starting SCF solution at 6.6s @@ -6545,76 +6552,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9659395795 1.53D-01 5.56D-02 3.4 - 2 -75.9672529045 8.31D-03 3.52D-03 3.4 - 3 -75.9672599967 2.16D-05 9.99D-06 3.5 - 4 -75.9672599968 3.98D-08 2.78D-08 3.5 + 1 -75.9659395795 1.53D-01 5.56D-02 6.6 + 2 -75.9672529045 8.31D-03 3.52D-03 6.6 + 3 -75.9672599967 2.16D-05 9.99D-06 6.7 + 4 -75.9672599968 3.98D-08 2.78D-08 6.8 Final RHF results ------------------ - Total SCF energy = -75.967259996757 - One-electron energy = -125.567269132695 - Two-electron energy = 38.935722712315 - Nuclear repulsion energy = 10.664286423623 + Total SCF energy = -75.967259996756 + One-electron energy = -125.567269132691 + Two-electron energy = 38.935722712314 + Nuclear repulsion energy = 10.664286423621 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5334 - 2 -1.4220 - 3 -0.7893 - 4 -0.5935 - 5 -0.5098 - 6 0.2349 - 7 0.3336 - 8 1.0843 - 9 1.1299 - 10 1.1662 - 11 1.3601 - 12 1.4486 - 13 1.4567 - 14 1.9899 - 15 1.9995 + 1 -20.5334 + 2 -1.4220 + 3 -0.7893 + 4 -0.5935 + 5 -0.5098 + 6 0.2349 + 7 0.3336 + 8 1.0843 + 9 1.1299 + 10 1.1662 + 11 1.3601 + 12 1.4486 + 13 1.4567 + 14 1.9899 + 15 1.9995 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.421963D+00 - MO Center= 1.0D-08, -7.5D-15, -9.3D-02, r^2= 4.7D-01 + MO Center= 1.0D-08, 8.8D-15, -9.3D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474146 1 O s 6 0.368701 1 O s - 1 -0.207737 1 O s 18 0.163634 3 H s - 16 0.163634 2 H s + 1 -0.207737 1 O s 16 0.163634 2 H s + 18 0.163634 3 H s Vector 3 Occ=2.000000D+00 E=-7.892522D-01 - MO Center= -1.4D-08, -1.2D-14, -8.2D-02, r^2= 6.5D-01 + MO Center= -1.4D-08, 1.4D-14, -8.2D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.533494 1 O px 7 0.272459 1 O px - 18 0.247055 3 H s 16 -0.247055 2 H s + 16 -0.247055 2 H s 18 0.247055 3 H s Vector 4 Occ=2.000000D+00 E=-5.935192D-01 - MO Center= -9.3D-10, -6.2D-15, 2.3D-01, r^2= 6.0D-01 + MO Center= -9.3D-10, 8.5D-15, 2.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.571923 1 O pz 9 0.398665 1 O pz 6 0.346014 1 O s 2 0.170203 1 O s Vector 5 Occ=2.000000D+00 E=-5.098202D-01 - MO Center= 1.6D-09, 5.7D-14, 8.3D-02, r^2= 6.0D-01 + MO Center= 1.6D-09, -6.8D-14, 8.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638931 1 O py 8 0.511903 1 O py Vector 6 Occ=0.000000D+00 E= 2.349392D-01 - MO Center= -3.4D-08, -4.0D-15, -6.6D-01, r^2= 2.6D+00 + MO Center= -3.4D-08, 4.2D-15, -6.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.721626 1 O s 17 -1.162782 2 H s @@ -6622,21 +6629,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.162870 1 O pz Vector 7 Occ=0.000000D+00 E= 3.336498D-01 - MO Center= 3.5D-08, -2.2D-16, -6.2D-01, r^2= 2.8D+00 + MO Center= 3.5D-08, 2.6D-16, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.703607 3 H s 17 -1.703607 2 H s + 17 -1.703607 2 H s 19 1.703607 3 H s 7 -0.894223 1 O px 3 -0.285000 1 O px Vector 8 Occ=0.000000D+00 E= 1.084341D+00 - MO Center= -5.6D-08, -1.1D-15, 2.0D-01, r^2= 1.2D+00 + MO Center= -5.6D-08, 1.3D-15, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.297337 1 O px 16 0.811260 2 H s 18 -0.811260 3 H s 12 0.286179 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.129896D+00 - MO Center= 1.4D-08, -5.7D-14, 5.0D-01, r^2= 1.1D+00 + MO Center= 1.4D-08, 7.2D-14, 5.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.033920 1 O s 9 1.023207 1 O pz @@ -6646,13 +6653,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.215858 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.166241D+00 - MO Center= 7.8D-10, 2.6D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 7.8D-10, -3.4D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035922 1 O py 4 -0.963062 1 O py Vector 11 Occ=0.000000D+00 E= 1.360146D+00 - MO Center= -6.4D-08, -1.3D-16, -2.3D-01, r^2= 8.0D-01 + MO Center= -6.4D-08, 2.8D-16, -2.3D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.864379 2 H s 18 0.864379 3 H s @@ -6662,7 +6669,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.181926 3 H s Vector 12 Occ=0.000000D+00 E= 1.448626D+00 - MO Center= -6.0D-07, 2.7D-14, -4.2D-01, r^2= 1.6D+00 + MO Center= -6.0D-07, -3.2D-14, -4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.232824 1 O s 2 -1.660152 1 O s @@ -6672,23 +6679,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.409635 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.456726D+00 - MO Center= 6.9D-07, 4.6D-16, -9.7D-02, r^2= 1.3D+00 + MO Center= 6.9D-07, -5.9D-16, -9.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.421994 1 O px 19 -1.156324 3 H s - 17 1.156323 2 H s 3 -1.050304 1 O px - 12 -0.309827 1 O dxz 18 0.276672 3 H s - 16 -0.276672 2 H s + 7 1.421994 1 O px 17 1.156323 2 H s + 19 -1.156324 3 H s 3 -1.050304 1 O px + 12 -0.309827 1 O dxz 16 -0.276672 2 H s + 18 0.276672 3 H s Vector 14 Occ=0.000000D+00 E= 1.989861D+00 - MO Center= 6.1D-10, -3.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 6.1D-10, 3.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007617 1 O dzz 10 -0.550671 1 O dxx 13 -0.404079 1 O dyy 6 -0.286534 1 O s Vector 15 Occ=0.000000D+00 E= 1.999454D+00 - MO Center= 1.7D-10, 1.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.7D-10, -1.5D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -6696,13 +6703,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.591416870406 0.000000000000 -0.000000061378 - 0.000000000000 4.699731950211 0.000000000000 - -0.000000061378 0.000000000000 3.108315079806 + 1.591416870399 0.000000000000 -0.000000061378 + 0.000000000000 4.699731950214 0.000000000000 + -0.000000061378 0.000000000000 3.108315079815 Mulliken analysis of the total density -------------------------------------- @@ -6718,14 +6725,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.811344 0.000000 0.123938 2 2 0 0 -3.221931 0.000000 3.084181 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.157715 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -6741,7 +6748,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8113436666 A.U. DMX -0.0000000097 DMXEFC 0.0000000000 @@ -6773,8 +6780,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -6788,7 +6795,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 3.9s + Forming initial guess at 6.9s Loading old vectors from job with title : @@ -6796,7 +6803,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 3.9s + Starting SCF solution at 6.9s @@ -6811,76 +6818,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9892333444 1.43D-01 5.86D-02 3.5 - 2 -75.9904257903 8.28D-03 3.60D-03 3.6 - 3 -75.9904330531 2.49D-05 1.21D-05 3.6 - 4 -75.9904330531 5.46D-08 3.69D-08 3.7 + 1 -75.9892333444 1.43D-01 5.86D-02 6.8 + 2 -75.9904257903 8.28D-03 3.60D-03 6.9 + 3 -75.9904330531 2.49D-05 1.21D-05 7.0 + 4 -75.9904330531 5.46D-08 3.69D-08 7.1 Final RHF results ------------------ - Total SCF energy = -75.990433053136 - One-electron energy = -124.847735490724 + Total SCF energy = -75.990433053135 + One-electron energy = -124.847735490721 Two-electron energy = 38.625972628046 - Nuclear repulsion energy = 10.231329809542 + Nuclear repulsion energy = 10.231329809540 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5404 - 2 -1.3980 - 3 -0.7666 - 4 -0.5870 - 5 -0.5060 - 6 0.2295 - 7 0.3271 - 8 1.0705 - 9 1.1341 - 10 1.1670 - 11 1.3026 - 12 1.4300 - 13 1.4411 - 14 1.9984 - 15 2.0084 + 1 -20.5404 + 2 -1.3980 + 3 -0.7666 + 4 -0.5870 + 5 -0.5060 + 6 0.2295 + 7 0.3271 + 8 1.0705 + 9 1.1341 + 10 1.1670 + 11 1.3026 + 12 1.4300 + 13 1.4411 + 14 1.9984 + 15 2.0084 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.398008D+00 - MO Center= 7.3D-09, -7.8D-15, -8.4D-02, r^2= 4.8D-01 + MO Center= 7.3D-09, 9.1D-15, -8.4D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474326 1 O s 6 0.390008 1 O s - 1 -0.207915 1 O s 18 0.154270 3 H s - 16 0.154270 2 H s + 1 -0.207915 1 O s 16 0.154270 2 H s + 18 0.154270 3 H s Vector 3 Occ=2.000000D+00 E=-7.665769D-01 - MO Center= -9.2D-09, -1.2D-14, -8.7D-02, r^2= 6.8D-01 + MO Center= -9.2D-09, 1.4D-14, -8.7D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.525937 1 O px 7 0.282965 1 O px - 18 0.242600 3 H s 16 -0.242600 2 H s + 16 -0.242600 2 H s 18 0.242600 3 H s Vector 4 Occ=2.000000D+00 E=-5.869540D-01 - MO Center= -1.2D-09, -5.5D-15, 2.2D-01, r^2= 6.2D-01 + MO Center= -1.2D-09, 7.6D-15, 2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.567978 1 O pz 9 0.401250 1 O pz 6 0.340845 1 O s 2 0.168323 1 O s Vector 5 Occ=2.000000D+00 E=-5.059590D-01 - MO Center= 1.1D-09, 5.7D-14, 8.6D-02, r^2= 6.0D-01 + MO Center= 1.1D-09, -6.8D-14, 8.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638524 1 O py 8 0.512431 1 O py Vector 6 Occ=0.000000D+00 E= 2.295220D-01 - MO Center= -2.8D-08, -3.7D-15, -6.5D-01, r^2= 2.6D+00 + MO Center= -2.8D-08, 3.8D-15, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.640491 1 O s 17 -1.131679 2 H s @@ -6888,21 +6895,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.176661 1 O pz Vector 7 Occ=0.000000D+00 E= 3.270783D-01 - MO Center= 3.0D-08, -2.8D-16, -6.2D-01, r^2= 2.8D+00 + MO Center= 3.0D-08, 3.2D-16, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.614170 3 H s 17 -1.614170 2 H s + 17 -1.614170 2 H s 19 1.614170 3 H s 7 -0.879413 1 O px 3 -0.296628 1 O px Vector 8 Occ=0.000000D+00 E= 1.070475D+00 - MO Center= -4.0D-08, -1.2D-15, 1.5D-01, r^2= 1.2D+00 + MO Center= -4.0D-08, 1.2D-15, 1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.122849 1 O px 16 0.823082 2 H s 18 -0.823082 3 H s 12 0.310048 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.134062D+00 - MO Center= -3.3D-09, -7.3D-14, 5.0D-01, r^2= 1.2D+00 + MO Center= -3.3D-09, 9.0D-14, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.221925 1 O s 9 0.964611 1 O pz @@ -6912,49 +6919,49 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.221015 1 O dxx 17 -0.188287 2 H s Vector 10 Occ=0.000000D+00 E= 1.167038D+00 - MO Center= 6.0D-10, 4.0D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 6.0D-10, -4.9D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035623 1 O py 4 -0.963388 1 O py Vector 11 Occ=0.000000D+00 E= 1.302604D+00 - MO Center= -2.4D-08, -1.6D-15, -2.7D-01, r^2= 8.8D-01 + MO Center= -2.4D-08, 1.8D-15, -2.7D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.846103 3 H s 16 0.846103 2 H s + 16 0.846103 2 H s 18 0.846103 3 H s 5 0.533625 1 O pz 17 -0.337633 2 H s 19 -0.337633 3 H s 10 0.261261 1 O dxx 13 -0.243871 1 O dyy 6 -0.217410 1 O s 2 -0.214271 1 O s Vector 12 Occ=0.000000D+00 E= 1.430004D+00 - MO Center= -1.1D-07, 2.6D-16, -6.2D-02, r^2= 1.3D+00 + MO Center= -1.1D-07, -5.8D-16, -6.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.473168 1 O px 17 1.104698 2 H s 19 -1.104698 3 H s 3 -1.052935 1 O px - 18 0.230623 3 H s 16 -0.230623 2 H s + 16 -0.230623 2 H s 18 0.230623 3 H s 12 -0.224432 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.441062D+00 - MO Center= 1.6D-07, 2.9D-14, -4.0D-01, r^2= 1.5D+00 + MO Center= 1.6D-07, -3.5D-14, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.098872 1 O s 2 -1.589385 1 O s - 9 -1.120586 1 O pz 19 -0.998085 3 H s - 17 -0.998084 2 H s 10 -0.629155 1 O dxx + 9 -1.120586 1 O pz 17 -0.998084 2 H s + 19 -0.998085 3 H s 10 -0.629155 1 O dxx 5 0.447082 1 O pz 15 -0.426724 1 O dzz 13 -0.357498 1 O dyy 16 -0.214443 2 H s Vector 14 Occ=0.000000D+00 E= 1.998444D+00 - MO Center= 4.3D-10, -3.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 4.3D-10, 3.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009655 1 O dzz 10 -0.555360 1 O dxx 13 -0.396053 1 O dyy 6 -0.276113 1 O s Vector 15 Occ=0.000000D+00 E= 2.008366D+00 - MO Center= 4.5D-11, 1.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 4.5D-11, -1.4D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -6966,9 +6973,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.730013051314 0.000000000000 -0.000000045700 - 0.000000000000 5.105838561962 0.000000000000 - -0.000000045700 0.000000000000 3.375825510649 + 1.730013051308 0.000000000000 -0.000000045700 + 0.000000000000 5.105838561964 0.000000000000 + -0.000000045700 0.000000000000 3.375825510656 Mulliken analysis of the total density -------------------------------------- @@ -6984,14 +6991,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.828613 0.000000 0.088527 2 2 0 0 -3.176618 0.000000 3.349615 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.216623 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -7039,8 +7046,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -7054,7 +7061,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 4.0s + Forming initial guess at 7.1s Loading old vectors from job with title : @@ -7062,7 +7069,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 4.0s + Starting SCF solution at 7.1s @@ -7077,10 +7084,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0029424092 1.33D-01 5.81D-02 3.7 - 2 -76.0040253285 8.16D-03 3.67D-03 3.7 - 3 -76.0040327586 2.64D-05 1.37D-05 3.8 - 4 -76.0040327587 7.12D-08 4.56D-08 3.8 + 1 -76.0029424092 1.33D-01 5.81D-02 7.1 + 2 -76.0040253285 8.16D-03 3.67D-03 7.2 + 3 -76.0040327586 2.64D-05 1.37D-05 7.3 + 4 -76.0040327587 7.12D-08 4.56D-08 7.4 Final RHF results @@ -7089,63 +7096,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total SCF energy = -76.004032758675 One-electron energy = -124.169901946013 Two-electron energy = 38.333712983886 - Nuclear repulsion energy = 9.832156203452 + Nuclear repulsion energy = 9.832156203451 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5474 - 2 -1.3759 - 3 -0.7449 - 4 -0.5804 - 5 -0.5025 - 6 0.2234 - 7 0.3196 - 8 1.0554 - 9 1.1364 - 10 1.1676 - 11 1.2480 - 12 1.4085 - 13 1.4362 - 14 2.0073 - 15 2.0173 + 1 -20.5474 + 2 -1.3759 + 3 -0.7449 + 4 -0.5804 + 5 -0.5025 + 6 0.2234 + 7 0.3196 + 8 1.0554 + 9 1.1364 + 10 1.1676 + 11 1.2480 + 12 1.4085 + 13 1.4362 + 14 2.0073 + 15 2.0173 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.375907D+00 - MO Center= 4.2D-09, -8.0D-15, -7.4D-02, r^2= 4.9D-01 + MO Center= 4.2D-09, 9.3D-15, -7.4D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474688 1 O s 6 0.409480 1 O s 1 -0.208390 1 O s Vector 3 Occ=2.000000D+00 E=-7.449007D-01 - MO Center= -5.1D-09, -1.2D-14, -9.2D-02, r^2= 7.1D-01 + MO Center= -5.1D-09, 1.4D-14, -9.2D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.518815 1 O px 7 0.292159 1 O px - 18 0.238410 3 H s 16 -0.238410 2 H s + 16 -0.238410 2 H s 18 0.238410 3 H s Vector 4 Occ=2.000000D+00 E=-5.804472D-01 - MO Center= -1.1D-09, -4.8D-15, 2.0D-01, r^2= 6.5D-01 + MO Center= -1.1D-09, 6.9D-15, 2.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.563954 1 O pz 9 0.403142 1 O pz 6 0.335131 1 O s 2 0.166470 1 O s Vector 5 Occ=2.000000D+00 E=-5.025349D-01 - MO Center= 6.8D-10, 5.7D-14, 9.0D-02, r^2= 6.0D-01 + MO Center= 6.8D-10, -6.8D-14, 9.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638546 1 O py 8 0.512493 1 O py Vector 6 Occ=0.000000D+00 E= 2.234243D-01 - MO Center= -1.9D-08, -3.5D-15, -6.5D-01, r^2= 2.6D+00 + MO Center= -1.9D-08, 3.6D-15, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.559705 1 O s 17 -1.099965 2 H s @@ -7153,14 +7160,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.190677 1 O pz Vector 7 Occ=0.000000D+00 E= 3.196228D-01 - MO Center= 2.1D-08, -3.5D-16, -6.2D-01, r^2= 2.8D+00 + MO Center= 2.1D-08, 4.0D-16, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.530230 3 H s 17 -1.530230 2 H s + 17 -1.530230 2 H s 19 1.530230 3 H s 7 -0.864291 1 O px 3 -0.308339 1 O px Vector 8 Occ=0.000000D+00 E= 1.055406D+00 - MO Center= -2.8D-08, -9.4D-16, 8.2D-02, r^2= 1.3D+00 + MO Center= -2.8D-08, 1.1D-15, 8.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.950917 1 O px 16 0.831968 2 H s @@ -7168,57 +7175,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.220068 2 H s 19 0.220068 3 H s Vector 9 Occ=0.000000D+00 E= 1.136374D+00 - MO Center= -7.0D-09, -8.6D-14, 4.8D-01, r^2= 1.2D+00 + MO Center= -7.0D-09, 1.0D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.398061 1 O s 9 0.903400 1 O pz 2 -0.797684 1 O s 5 -0.681186 1 O pz - 18 0.331174 3 H s 16 0.331174 2 H s + 16 0.331174 2 H s 18 0.331174 3 H s 13 -0.317859 1 O dyy 15 -0.303817 1 O dzz 17 -0.255684 2 H s 19 -0.255684 3 H s Vector 10 Occ=0.000000D+00 E= 1.167582D+00 - MO Center= 3.8D-10, 4.9D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 3.8D-10, -5.7D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035567 1 O py 4 -0.963413 1 O py Vector 11 Occ=0.000000D+00 E= 1.248044D+00 - MO Center= 1.8D-09, 1.3D-15, -2.8D-01, r^2= 9.7D-01 + MO Center= 1.8D-09, -2.5D-15, -2.8D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.820997 3 H s 16 0.820997 2 H s + 16 0.820997 2 H s 18 0.820997 3 H s 5 0.577971 1 O pz 17 -0.403879 2 H s 19 -0.403879 3 H s 10 0.224841 1 O dxx 13 -0.212592 1 O dyy 2 -0.209138 1 O s Vector 12 Occ=0.000000D+00 E= 1.408527D+00 - MO Center= 1.7D-09, 6.5D-16, -2.1D-02, r^2= 1.4D+00 + MO Center= 1.7D-09, -3.6D-16, -2.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.511317 1 O px 3 -1.050567 1 O px 17 1.042306 2 H s 19 -1.042306 3 H s - 18 0.181387 3 H s 16 -0.181387 2 H s + 16 -0.181387 2 H s 18 0.181387 3 H s Vector 13 Occ=0.000000D+00 E= 1.436204D+00 - MO Center= 2.4D-08, 3.0D-14, -4.0D-01, r^2= 1.5D+00 + MO Center= 2.4D-08, -3.6D-14, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.917055 1 O s 2 -1.527095 1 O s - 9 -1.141345 1 O pz 19 -0.918473 3 H s - 17 -0.918473 2 H s 10 -0.641677 1 O dxx + 9 -1.141345 1 O pz 17 -0.918473 2 H s + 19 -0.918473 3 H s 10 -0.641677 1 O dxx 5 0.461659 1 O pz 15 -0.416098 1 O dzz 13 -0.326331 1 O dyy 16 -0.263512 2 H s Vector 14 Occ=0.000000D+00 E= 2.007306D+00 - MO Center= 2.6D-10, -3.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.6D-10, 3.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010805 1 O dzz 10 -0.559050 1 O dxx 13 -0.390603 1 O dyy 6 -0.260969 1 O s Vector 15 Occ=0.000000D+00 E= 2.017349D+00 - MO Center= -9.5D-12, 1.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -9.5D-12, -1.5D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -7230,9 +7237,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.874395074708 0.000000000000 -0.000000028535 - 0.000000000000 5.528772156703 0.000000000000 - -0.000000028535 0.000000000000 3.654377081995 + 1.874395074704 0.000000000000 -0.000000028535 + 0.000000000000 5.528772156704 0.000000000000 + -0.000000028535 0.000000000000 3.654377082000 Mulliken analysis of the total density -------------------------------------- @@ -7248,14 +7255,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.844417 0.000000 0.053116 2 2 0 0 -3.128465 0.000000 3.626004 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.273963 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -7303,8 +7310,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -7318,7 +7325,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 4.2s + Forming initial guess at 7.4s Loading old vectors from job with title : @@ -7326,7 +7333,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 4.2s + Starting SCF solution at 7.4s @@ -7341,75 +7348,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0090675668 1.24D-01 5.52D-02 3.8 - 2 -76.0100522716 8.04D-03 3.73D-03 3.8 - 3 -76.0100598278 3.01D-05 1.57D-05 3.9 - 4 -76.0100598278 9.33D-08 5.64D-08 3.9 + 1 -76.0090675668 1.24D-01 5.52D-02 7.4 + 2 -76.0100522716 8.04D-03 3.73D-03 7.4 + 3 -76.0100598278 3.01D-05 1.57D-05 7.5 + 4 -76.0100598278 9.33D-08 5.64D-08 7.6 Final RHF results ------------------ - Total SCF energy = -76.010059827843 - One-electron energy = -123.530405631142 + Total SCF energy = -76.010059827841 + One-electron energy = -123.530405631140 Two-electron energy = 38.057385744453 - Nuclear repulsion energy = 9.462960058847 + Nuclear repulsion energy = 9.462960058846 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5544 - 2 -1.3556 - 3 -0.7242 - 4 -0.5740 - 5 -0.4995 - 6 0.2167 - 7 0.3113 - 8 1.0396 - 9 1.1359 - 10 1.1679 - 11 1.1992 - 12 1.3919 - 13 1.4326 - 14 2.0162 - 15 2.0262 + 1 -20.5544 + 2 -1.3556 + 3 -0.7242 + 4 -0.5740 + 5 -0.4995 + 6 0.2167 + 7 0.3113 + 8 1.0396 + 9 1.1359 + 10 1.1679 + 11 1.1992 + 12 1.3919 + 13 1.4326 + 14 2.0162 + 15 2.0262 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.355616D+00 - MO Center= 1.4D-09, -8.1D-15, -6.4D-02, r^2= 5.0D-01 + MO Center= 1.4D-09, 9.5D-15, -6.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475323 1 O s 6 0.427147 1 O s 1 -0.209103 1 O s Vector 3 Occ=2.000000D+00 E=-7.242296D-01 - MO Center= -1.5D-09, -1.2D-14, -9.8D-02, r^2= 7.5D-01 + MO Center= -1.5D-09, 1.4D-14, -9.8D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.512113 1 O px 7 0.300218 1 O px - 18 0.234404 3 H s 16 -0.234404 2 H s + 16 -0.234404 2 H s 18 0.234404 3 H s Vector 4 Occ=2.000000D+00 E=-5.739992D-01 - MO Center= -5.4D-10, -4.3D-15, 1.9D-01, r^2= 6.7D-01 + MO Center= -5.4D-10, 6.2D-15, 1.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.559853 1 O pz 9 0.404425 1 O pz 6 0.328819 1 O s 2 0.164597 1 O s Vector 5 Occ=2.000000D+00 E=-4.995442D-01 - MO Center= 2.2D-10, 5.7D-14, 9.3D-02, r^2= 6.0D-01 + MO Center= 2.2D-10, -6.8D-14, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638942 1 O py 8 0.512147 1 O py Vector 6 Occ=0.000000D+00 E= 2.166523D-01 - MO Center= -7.2D-09, -3.3D-15, -6.5D-01, r^2= 2.6D+00 + MO Center= -7.2D-09, 3.3D-15, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.479582 1 O s 17 -1.067767 2 H s @@ -7417,14 +7424,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.204800 1 O pz Vector 7 Occ=0.000000D+00 E= 3.113208D-01 - MO Center= 7.8D-09, -4.2D-16, -6.2D-01, r^2= 2.7D+00 + MO Center= 7.8D-09, 4.8D-16, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.451167 3 H s 17 -1.451167 2 H s + 17 -1.451167 2 H s 19 1.451167 3 H s 7 -0.848742 1 O px 3 -0.319952 1 O px Vector 8 Occ=0.000000D+00 E= 1.039649D+00 - MO Center= -1.2D-08, -8.5D-16, 1.3D-02, r^2= 1.4D+00 + MO Center= -1.2D-08, 1.0D-15, 1.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.837687 2 H s 18 -0.837687 3 H s @@ -7432,56 +7439,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.358862 3 H s 12 0.340334 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.135913D+00 - MO Center= -3.6D-09, -8.2D-14, 3.9D-01, r^2= 1.4D+00 + MO Center= -3.6D-09, 1.0D-13, 3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.550434 1 O s 2 -0.871903 1 O s 9 0.826041 1 O pz 5 -0.585433 1 O pz - 18 0.416314 3 H s 16 0.416314 2 H s - 17 -0.354720 2 H s 19 -0.354720 3 H s - 13 -0.354353 1 O dyy 15 -0.317829 1 O dzz + 16 0.416314 2 H s 18 0.416314 3 H s + 13 -0.354353 1 O dyy 17 -0.354720 2 H s + 19 -0.354720 3 H s 15 -0.317829 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.167923D+00 - MO Center= 1.3D-10, 1.7D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-10, -2.0D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035726 1 O py 4 -0.963177 1 O py Vector 11 Occ=0.000000D+00 E= 1.199240D+00 - MO Center= 6.0D-09, 2.7D-14, -2.1D-01, r^2= 1.1D+00 + MO Center= 6.0D-09, -3.4D-14, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.766323 3 H s 16 0.766323 2 H s + 16 0.766323 2 H s 18 0.766323 3 H s 5 0.656795 1 O pz 17 -0.411567 2 H s 19 -0.411567 3 H s 10 0.227125 1 O dxx 6 -0.190235 1 O s 9 -0.184217 1 O pz Vector 12 Occ=0.000000D+00 E= 1.391852D+00 - MO Center= 3.0D-09, 5.1D-16, 2.3D-02, r^2= 1.4D+00 + MO Center= 3.0D-09, -4.0D-16, 2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.534702 1 O px 3 -1.044402 1 O px - 19 -0.971883 3 H s 17 0.971883 2 H s + 17 0.971883 2 H s 19 -0.971883 3 H s Vector 13 Occ=0.000000D+00 E= 1.432647D+00 - MO Center= 3.6D-09, 3.0D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= 3.6D-09, -3.6D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.730505 1 O s 2 -1.470583 1 O s - 9 -1.154000 1 O pz 19 -0.846374 3 H s - 17 -0.846374 2 H s 10 -0.644491 1 O dxx + 9 -1.154000 1 O pz 17 -0.846374 2 H s + 19 -0.846374 3 H s 10 -0.644491 1 O dxx 5 0.486957 1 O pz 15 -0.407567 1 O dzz 13 -0.303150 1 O dyy 16 -0.291335 2 H s Vector 14 Occ=0.000000D+00 E= 2.016185D+00 - MO Center= 8.4D-11, -3.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 8.4D-11, 3.5D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011272 1 O dzz 10 -0.562352 1 O dxx 13 -0.386778 1 O dyy 6 -0.243331 1 O s Vector 15 Occ=0.000000D+00 E= 2.026224D+00 - MO Center= -1.2D-11, 1.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.2D-11, -1.4D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -7493,9 +7500,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.024562940587 0.000000000000 -0.000000009883 - 0.000000000000 5.968532734433 0.000000000000 - -0.000000009883 0.000000000000 3.943969793846 + 2.024562940586 0.000000000000 -0.000000009883 + 0.000000000000 5.968532734434 0.000000000000 + -0.000000009883 0.000000000000 3.943969793848 Mulliken analysis of the total density -------------------------------------- @@ -7511,14 +7518,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.858629 0.000000 0.017705 2 2 0 0 -3.078135 0.000000 3.913348 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.329840 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -7566,8 +7573,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -7581,7 +7588,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 4.3s + Forming initial guess at 7.7s Loading old vectors from job with title : @@ -7589,7 +7596,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 4.3s + Starting SCF solution at 7.7s @@ -7604,148 +7611,148 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0092081576 1.16D-01 5.14D-02 4.0 - 2 -76.0101052267 7.90D-03 3.78D-03 4.0 - 3 -76.0101128669 3.40D-05 1.79D-05 4.0 - 4 -76.0101128670 2.52D-08 1.02D-08 4.1 + 1 -76.0092081576 1.16D-01 5.14D-02 7.7 + 2 -76.0101052267 7.90D-03 3.78D-03 7.7 + 3 -76.0101128669 3.40D-05 1.79D-05 7.8 + 4 -76.0101128670 2.52D-08 1.02D-08 7.9 Final RHF results ------------------ - Total SCF energy = -76.010112867027 - One-electron energy = -122.926170581542 + Total SCF energy = -76.010112867026 + One-electron energy = -122.926170581541 Two-electron energy = 37.795570999844 Nuclear repulsion energy = 9.120486714671 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5613 - 2 -1.3371 - 3 -0.7046 - 4 -0.5676 - 5 -0.4970 - 6 0.2092 - 7 0.3022 - 8 1.0238 - 9 1.1270 - 10 1.1625 - 11 1.1681 - 12 1.3793 - 13 1.4299 - 14 2.0249 - 15 2.0348 + 1 -20.5613 + 2 -1.3371 + 3 -0.7046 + 4 -0.5676 + 5 -0.4970 + 6 0.2092 + 7 0.3022 + 8 1.0238 + 9 1.1270 + 10 1.1625 + 11 1.1681 + 12 1.3793 + 13 1.4299 + 14 2.0249 + 15 2.0348 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.337078D+00 - MO Center= -1.3D-09, -8.6D-15, -5.3D-02, r^2= 5.1D-01 + MO Center= -1.3D-09, 1.0D-14, -5.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476280 1 O s 6 0.443065 1 O s 1 -0.210002 1 O s Vector 3 Occ=2.000000D+00 E=-7.045585D-01 - MO Center= 1.3D-09, -1.2D-14, -1.0D-01, r^2= 7.8D-01 + MO Center= 1.3D-09, 1.4D-14, -1.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.505815 1 O px 7 0.307286 1 O px 16 -0.230529 2 H s 18 0.230529 3 H s Vector 4 Occ=2.000000D+00 E=-5.676104D-01 - MO Center= 7.2D-10, -3.4D-15, 1.7D-01, r^2= 7.0D-01 + MO Center= 7.2D-10, 5.1D-15, 1.7D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.555680 1 O pz 9 0.405181 1 O pz 6 0.321880 1 O s 2 0.162670 1 O s Vector 5 Occ=2.000000D+00 E=-4.969807D-01 - MO Center= -2.2D-10, 5.6D-14, 9.7D-02, r^2= 6.0D-01 + MO Center= -2.2D-10, -6.7D-14, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639665 1 O py 8 0.511444 1 O py Vector 6 Occ=0.000000D+00 E= 2.092295D-01 - MO Center= 7.9D-09, -3.0D-15, -6.4D-01, r^2= 2.6D+00 + MO Center= 7.9D-09, 3.1D-15, -6.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.400464 1 O s 19 -1.035239 3 H s - 17 -1.035239 2 H s 9 -0.505419 1 O pz + 6 1.400464 1 O s 17 -1.035239 2 H s + 19 -1.035239 3 H s 9 -0.505419 1 O pz 5 -0.218903 1 O pz Vector 7 Occ=0.000000D+00 E= 3.022236D-01 - MO Center= -8.7D-09, -4.7D-16, -6.1D-01, r^2= 2.7D+00 + MO Center= -8.7D-09, 5.6D-16, -6.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.376526 2 H s 19 -1.376526 3 H s 7 0.832688 1 O px 3 0.331302 1 O px Vector 8 Occ=0.000000D+00 E= 1.023805D+00 - MO Center= 1.5D-08, -8.2D-16, -5.9D-02, r^2= 1.5D+00 + MO Center= 1.5D-08, 9.4D-16, -5.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.840605 3 H s 16 -0.840605 2 H s - 7 -0.634229 1 O px 19 -0.477736 3 H s - 17 0.477736 2 H s 12 -0.347999 1 O dxz + 16 -0.840605 2 H s 18 0.840605 3 H s + 7 -0.634229 1 O px 17 0.477736 2 H s + 19 -0.477736 3 H s 12 -0.347999 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.126996D+00 - MO Center= 1.5D-09, -2.9D-14, -2.1D-02, r^2= 1.6D+00 + MO Center= 1.5D-09, 3.5D-14, -2.1D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.495418 1 O s 2 -0.870414 1 O s 16 0.671447 2 H s 18 0.671447 3 H s - 9 0.615922 1 O pz 19 -0.541417 3 H s - 17 -0.541417 2 H s 13 -0.384173 1 O dyy + 9 0.615922 1 O pz 17 -0.541417 2 H s + 19 -0.541417 3 H s 13 -0.384173 1 O dyy 15 -0.292082 1 O dzz 5 -0.262215 1 O pz Vector 10 Occ=0.000000D+00 E= 1.162491D+00 - MO Center= -8.4D-09, -5.1D-13, 1.8D-01, r^2= 1.1D+00 + MO Center= -8.4D-09, 6.4D-13, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.823240 1 O s 5 -0.821379 1 O pz + 5 -0.821379 1 O pz 6 0.823240 1 O s 16 -0.537704 2 H s 18 -0.537704 3 H s 9 0.500340 1 O pz 2 -0.304412 1 O s - 10 -0.286947 1 O dxx 19 0.249439 3 H s - 17 0.249439 2 H s 15 -0.151276 1 O dzz + 10 -0.286947 1 O dxx 17 0.249439 2 H s + 19 0.249439 3 H s 15 -0.151276 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.168097D+00 - MO Center= -1.4D-10, 5.0D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.4D-10, -6.3D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036072 1 O py 4 -0.962716 1 O py Vector 12 Occ=0.000000D+00 E= 1.379326D+00 - MO Center= -3.2D-09, -1.5D-16, 6.7D-02, r^2= 1.4D+00 + MO Center= -3.2D-09, -6.5D-16, 6.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.543945 1 O px 3 -1.035780 1 O px 17 0.896870 2 H s 19 -0.896870 3 H s Vector 13 Occ=0.000000D+00 E= 1.429915D+00 - MO Center= -2.0D-09, 2.9D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= -2.0D-09, -3.5D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.545934 1 O s 2 -1.416932 1 O s 9 -1.161453 1 O pz 17 -0.779283 2 H s 19 -0.779283 3 H s 10 -0.642317 1 O dxx 5 0.515877 1 O pz 15 -0.399779 1 O dzz - 18 -0.309353 3 H s 16 -0.309353 2 H s + 16 -0.309353 2 H s 18 -0.309353 3 H s Vector 14 Occ=0.000000D+00 E= 2.024879D+00 - MO Center= -8.2D-11, -2.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -8.2D-11, 3.4D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011208 1 O dzz 10 -0.565634 1 O dxx 13 -0.383899 1 O dyy 6 -0.224705 1 O s Vector 15 Occ=0.000000D+00 E= 2.034847D+00 - MO Center= 1.7D-11, 1.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.7D-11, -1.4D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -7757,9 +7764,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.180516648953 0.000000000000 0.000000010255 - 0.000000000000 6.425120295154 0.000000000000 - 0.000000010255 0.000000000000 4.244603646200 + 2.180516648955 0.000000000000 0.000000010255 + 0.000000000000 6.425120295153 0.000000000000 + 0.000000010255 0.000000000000 4.244603646199 Mulliken analysis of the total density -------------------------------------- @@ -7775,15 +7782,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.871163 0.000000 -0.017705 2 2 0 0 -3.026243 0.000000 4.211648 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.384339 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.463365 0.000000 1.949022 @@ -7807,12 +7814,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8711632066 A.U. - Dipole moment 2.2142927402 Debye(s) + Dipole moment 2.2142927401 Debye(s) DMX 0.0000000025 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2142927402 DMZEFC 0.0000000000 + DMZ -2.2142927401 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2142927402 DEBYE(S) + Total dipole 2.2142927401 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -7830,8 +7837,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -7845,7 +7852,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 4.5s + Forming initial guess at 8.0s Loading old vectors from job with title : @@ -7853,7 +7860,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 4.5s + Starting SCF solution at 8.0s @@ -7868,98 +7875,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0046443959 1.08D-01 4.75D-02 4.1 - 2 -76.0054633267 7.74D-03 3.81D-03 4.1 - 3 -76.0054709998 3.85D-05 2.02D-05 4.2 - 4 -76.0054709999 3.13D-08 1.37D-08 4.2 + 1 -76.0046443959 1.08D-01 4.75D-02 8.0 + 2 -76.0054633267 7.74D-03 3.81D-03 8.0 + 3 -76.0054709998 3.85D-05 2.02D-05 8.1 + 4 -76.0054709999 3.13D-08 1.37D-08 8.2 Final RHF results ------------------ Total SCF energy = -76.005470999915 - One-electron energy = -122.354396111712 + One-electron energy = -122.354396111713 Two-electron energy = 37.546988915804 - Nuclear repulsion energy = 8.801936195993 + Nuclear repulsion energy = 8.801936195994 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5680 - 2 -1.3202 - 3 -0.6859 - 4 -0.5613 - 5 -0.4948 - 6 0.2012 - 7 0.2924 - 8 1.0084 - 9 1.0986 - 10 1.1490 - 11 1.1681 - 12 1.3702 - 13 1.4277 - 14 2.0332 - 15 2.0431 + 1 -20.5680 + 2 -1.3202 + 3 -0.6859 + 4 -0.5613 + 5 -0.4948 + 6 0.2012 + 7 0.2924 + 8 1.0084 + 9 1.0986 + 10 1.1490 + 11 1.1681 + 12 1.3702 + 13 1.4277 + 14 2.0332 + 15 2.0431 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.320224D+00 - MO Center= -3.7D-09, -8.9D-15, -4.3D-02, r^2= 5.1D-01 + MO Center= -3.7D-09, 1.0D-14, -4.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477582 1 O s 6 0.457313 1 O s 1 -0.211041 1 O s Vector 3 Occ=2.000000D+00 E=-6.858729D-01 - MO Center= 3.1D-09, -1.2D-14, -1.1D-01, r^2= 8.2D-01 + MO Center= 3.1D-09, 1.4D-14, -1.1D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499903 1 O px 7 0.313481 1 O px 16 -0.226744 2 H s 18 0.226744 3 H s Vector 4 Occ=2.000000D+00 E=-5.612801D-01 - MO Center= 2.8D-09, -2.7D-15, 1.5D-01, r^2= 7.2D-01 + MO Center= 2.8D-09, 4.4D-15, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551444 1 O pz 9 0.405483 1 O pz 6 0.314308 1 O s 2 0.160667 1 O s Vector 5 Occ=2.000000D+00 E=-4.948349D-01 - MO Center= -6.6D-10, 5.6D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -6.6D-10, -6.7D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640667 1 O py 8 0.510433 1 O py Vector 6 Occ=0.000000D+00 E= 2.011964D-01 - MO Center= 2.6D-08, -2.7D-15, -6.4D-01, r^2= 2.6D+00 + MO Center= 2.6D-08, 2.9D-15, -6.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.322709 1 O s 19 -1.002559 3 H s - 17 -1.002559 2 H s 9 -0.509983 1 O pz + 6 1.322709 1 O s 17 -1.002559 2 H s + 19 -1.002559 3 H s 9 -0.509983 1 O pz 5 -0.232854 1 O pz Vector 7 Occ=0.000000D+00 E= 2.923953D-01 - MO Center= -2.9D-08, -5.4D-16, -6.1D-01, r^2= 2.7D+00 + MO Center= -2.9D-08, 6.4D-16, -6.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.305982 2 H s 19 -1.305982 3 H s 7 0.816100 1 O px 3 0.342244 1 O px Vector 8 Occ=0.000000D+00 E= 1.008448D+00 - MO Center= 5.8D-08, -6.9D-16, -1.3D-01, r^2= 1.6D+00 + MO Center= 5.8D-08, 7.5D-16, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.841425 3 H s 16 -0.841425 2 H s - 19 -0.577879 3 H s 17 0.577879 2 H s + 16 -0.841425 2 H s 18 0.841425 3 H s + 17 0.577879 2 H s 19 -0.577879 3 H s 7 -0.495350 1 O px 12 -0.352037 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.098588D+00 - MO Center= -2.7D-08, -1.3D-15, -4.3D-01, r^2= 1.4D+00 + MO Center= -2.7D-08, 2.0D-15, -4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.053545 1 O s 16 0.829686 2 H s @@ -7969,7 +7976,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.187990 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.149036D+00 - MO Center= -8.7D-09, -2.4D-13, 5.6D-01, r^2= 9.7D-01 + MO Center= -8.7D-09, 3.0D-13, 5.6D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.501072 1 O s 5 -0.830330 1 O pz @@ -7979,37 +7986,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.182624 3 H s Vector 11 Occ=0.000000D+00 E= 1.168134D+00 - MO Center= -4.4D-10, 2.1D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -4.4D-10, -2.6D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036578 1 O py 4 -0.962060 1 O py Vector 12 Occ=0.000000D+00 E= 1.370232D+00 - MO Center= -9.0D-09, 4.2D-16, 1.1D-01, r^2= 1.4D+00 + MO Center= -9.0D-09, -6.6D-16, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.541169 1 O px 3 -1.025931 1 O px 17 0.820479 2 H s 19 -0.820479 3 H s Vector 13 Occ=0.000000D+00 E= 1.427736D+00 - MO Center= -3.8D-09, 2.9D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= -3.8D-09, -3.4D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.365539 1 O s 2 -1.365033 1 O s 9 -1.164744 1 O pz 17 -0.716108 2 H s 19 -0.716108 3 H s 10 -0.636724 1 O dxx 5 0.545461 1 O pz 15 -0.392109 1 O dzz - 18 -0.321997 3 H s 16 -0.321997 2 H s + 16 -0.321997 2 H s 18 -0.321997 3 H s Vector 14 Occ=0.000000D+00 E= 2.033237D+00 - MO Center= -2.4D-10, -2.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -2.4D-10, 3.4D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010727 1 O dzz 10 -0.569115 1 O dxx 13 -0.381484 1 O dyy 6 -0.206084 1 O s Vector 15 Occ=0.000000D+00 E= 2.043103D+00 - MO Center= 5.9D-11, 1.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 5.9D-11, -1.4D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -8017,13 +8024,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.342256199806 0.000000000000 0.000000031880 - 0.000000000000 6.898534838864 0.000000000000 - 0.000000031880 0.000000000000 4.556278639059 + 2.342256199809 0.000000000000 0.000000031880 + 0.000000000000 6.898534838863 0.000000000000 + 0.000000031880 0.000000000000 4.556278639054 Mulliken analysis of the total density -------------------------------------- @@ -8039,15 +8046,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.881968 0.000000 -0.053116 2 2 0 0 -2.973344 0.000000 4.520903 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.437521 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.464863 0.000000 2.093839 @@ -8062,7 +8069,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8819682455 A.U. DMX 0.0000000027 DMXEFC 0.0000000000 @@ -8094,8 +8101,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -8109,7 +8116,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 4.6s + Forming initial guess at 8.3s Loading old vectors from job with title : @@ -8117,7 +8124,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 4.6s + Starting SCF solution at 8.3s @@ -8132,99 +8139,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9964025810 1.01D-01 4.40D-02 4.2 - 2 -75.9971515637 7.58D-03 3.84D-03 4.3 - 3 -75.9971592973 4.30D-05 2.19D-05 4.3 - 4 -75.9971592975 3.78D-08 1.71D-08 4.4 + 1 -75.9964025810 1.01D-01 4.40D-02 8.2 + 2 -75.9971515637 7.58D-03 3.84D-03 8.3 + 3 -75.9971592973 4.30D-05 2.19D-05 8.4 + 4 -75.9971592975 3.78D-08 1.71D-08 8.5 Final RHF results ------------------ - Total SCF energy = -75.997159297500 - One-electron energy = -121.812544156279 + Total SCF energy = -75.997159297499 + One-electron energy = -121.812544156278 Two-electron energy = 37.310498365809 - Nuclear repulsion energy = 8.504886492970 + Nuclear repulsion energy = 8.504886492971 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5745 - 2 -1.3050 - 3 -0.6682 - 4 -0.5550 - 5 -0.4931 - 6 0.1926 - 7 0.2819 - 8 0.9941 - 9 1.0646 - 10 1.1449 - 11 1.1681 - 12 1.3639 - 13 1.4259 - 14 2.0411 - 15 2.0509 + 1 -20.5745 + 2 -1.3050 + 3 -0.6682 + 4 -0.5550 + 5 -0.4931 + 6 0.1926 + 7 0.2819 + 8 0.9941 + 9 1.0646 + 10 1.1449 + 11 1.1681 + 12 1.3639 + 13 1.4259 + 14 2.0411 + 15 2.0509 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.304976D+00 - MO Center= -5.9D-09, -9.1D-15, -3.1D-02, r^2= 5.2D-01 + MO Center= -5.9D-09, 1.1D-14, -3.1D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479225 1 O s 6 0.469978 1 O s 1 -0.212180 1 O s Vector 3 Occ=2.000000D+00 E=-6.681503D-01 - MO Center= 3.8D-09, -1.2D-14, -1.1D-01, r^2= 8.5D-01 + MO Center= 3.8D-09, 1.4D-14, -1.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494358 1 O px 7 0.318903 1 O px 16 -0.223026 2 H s 18 0.223026 3 H s Vector 4 Occ=2.000000D+00 E=-5.550076D-01 - MO Center= 5.9D-09, -2.2D-15, 1.3D-01, r^2= 7.5D-01 + MO Center= 5.9D-09, 3.8D-15, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.547154 1 O pz 9 0.405396 1 O pz 6 0.306124 1 O s 2 0.158573 1 O s Vector 5 Occ=2.000000D+00 E=-4.930937D-01 - MO Center= -1.1D-09, 5.6D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -1.1D-09, -6.7D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641907 1 O py 8 0.509158 1 O py Vector 6 Occ=0.000000D+00 E= 1.926092D-01 - MO Center= 4.6D-08, -2.7D-15, -6.3D-01, r^2= 2.6D+00 + MO Center= 4.6D-08, 2.7D-15, -6.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.246673 1 O s 19 -0.969927 3 H s - 17 -0.969927 2 H s 9 -0.512943 1 O pz + 6 1.246673 1 O s 17 -0.969927 2 H s + 19 -0.969927 3 H s 9 -0.512943 1 O pz 5 -0.246527 1 O pz Vector 7 Occ=0.000000D+00 E= 2.819110D-01 - MO Center= -5.2D-08, -6.1D-16, -6.0D-01, r^2= 2.7D+00 + MO Center= -5.2D-08, 7.3D-16, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.239317 2 H s 19 -1.239316 3 H s 7 0.798998 1 O px 3 0.352655 1 O px Vector 8 Occ=0.000000D+00 E= 9.940622D-01 - MO Center= 1.2D-07, -7.2D-16, -2.0D-01, r^2= 1.7D+00 + MO Center= 1.2D-07, 7.1D-16, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.840913 3 H s 16 -0.840913 2 H s - 19 -0.661313 3 H s 17 0.661313 2 H s + 16 -0.840913 2 H s 18 0.840913 3 H s + 17 0.661313 2 H s 19 -0.661313 3 H s 7 -0.370562 1 O px 12 -0.353411 1 O dxz 3 -0.174040 1 O px Vector 9 Occ=0.000000D+00 E= 1.064644D+00 - MO Center= -8.6D-08, -2.0D-15, -5.0D-01, r^2= 1.4D+00 + MO Center= -8.6D-08, 3.0D-15, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.874600 1 O s 16 0.837876 2 H s @@ -8233,7 +8240,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.268590 1 O dyy 5 0.264541 1 O pz Vector 10 Occ=0.000000D+00 E= 1.144939D+00 - MO Center= -3.0D-09, -2.2D-13, 6.1D-01, r^2= 9.9D-01 + MO Center= -3.0D-09, 2.7D-13, 6.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.735525 1 O s 2 -0.854300 1 O s @@ -8242,37 +8249,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.286270 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.168056D+00 - MO Center= -7.5D-10, 1.9D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -7.5D-10, -2.3D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037221 1 O py 4 -0.961241 1 O py Vector 12 Occ=0.000000D+00 E= 1.363884D+00 - MO Center= -1.3D-08, 2.6D-16, 1.4D-01, r^2= 1.3D+00 + MO Center= -1.3D-08, -6.1D-17, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.529048 1 O px 3 -1.015803 1 O px 17 0.745173 2 H s 19 -0.745173 3 H s Vector 13 Occ=0.000000D+00 E= 1.425889D+00 - MO Center= -4.1D-09, 2.8D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= -4.1D-09, -3.3D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.190629 1 O s 2 -1.314617 1 O s 9 -1.164539 1 O pz 17 -0.656405 2 H s 19 -0.656405 3 H s 10 -0.628370 1 O dxx 5 0.574317 1 O pz 15 -0.384259 1 O dzz - 18 -0.331347 3 H s 16 -0.331347 2 H s + 16 -0.331347 2 H s 18 -0.331347 3 H s Vector 14 Occ=0.000000D+00 E= 2.041150D+00 - MO Center= -4.0D-10, -2.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -4.0D-10, 3.3D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009918 1 O dzz 10 -0.572924 1 O dxx 13 -0.379184 1 O dyy 6 -0.188094 1 O s Vector 15 Occ=0.000000D+00 E= 2.050906D+00 - MO Center= 1.0D-10, 1.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.0D-10, -1.5D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -8284,9 +8291,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.509781593144 0.000000000000 0.000000054992 - 0.000000000000 7.388776365564 0.000000000000 - 0.000000054992 0.000000000000 4.878994772421 + 2.509781593150 0.000000000000 0.000000054992 + 0.000000000000 7.388776365562 0.000000000000 + 0.000000054992 0.000000000000 4.878994772412 Mulliken analysis of the total density -------------------------------------- @@ -8302,15 +8309,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.891029 0.000000 -0.088527 2 2 0 0 -2.919927 0.000000 4.841113 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.489425 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.463865 0.000000 2.244078 @@ -8357,8 +8364,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -8372,7 +8379,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 4.8s + Forming initial guess at 8.5s Loading old vectors from job with title : @@ -8380,7 +8387,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 4.8s + Starting SCF solution at 8.5s @@ -8395,99 +8402,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9853068792 9.48D-02 4.19D-02 4.4 - 2 -75.9859930608 7.40D-03 3.81D-03 4.4 - 3 -75.9860007018 4.81D-05 2.43D-05 4.4 - 4 -75.9860007021 4.60D-08 2.12D-08 4.5 + 1 -75.9853068792 9.48D-02 4.19D-02 8.5 + 2 -75.9859930608 7.40D-03 3.81D-03 8.6 + 3 -75.9860007018 4.81D-05 2.43D-05 8.7 + 4 -75.9860007021 4.60D-08 2.12D-08 8.8 Final RHF results ------------------ Total SCF energy = -75.986000702061 - One-electron energy = -121.298325365451 - Two-electron energy = 37.085092796292 - Nuclear repulsion energy = 8.227231867098 + One-electron energy = -121.298325365454 + Two-electron energy = 37.085092796293 + Nuclear repulsion energy = 8.227231867100 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5809 - 2 -1.2912 - 3 -0.6514 - 4 -0.5488 - 5 -0.4917 - 6 0.1835 - 7 0.2709 - 8 0.9810 - 9 1.0332 - 10 1.1420 - 11 1.1679 - 12 1.3597 - 13 1.4242 - 14 2.0485 - 15 2.0582 + 1 -20.5809 + 2 -1.2912 + 3 -0.6514 + 4 -0.5488 + 5 -0.4917 + 6 0.1835 + 7 0.2709 + 8 0.9810 + 9 1.0332 + 10 1.1420 + 11 1.1679 + 12 1.3597 + 13 1.4242 + 14 2.0485 + 15 2.0582 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.291249D+00 - MO Center= -7.8D-09, -9.3D-15, -2.0D-02, r^2= 5.2D-01 + MO Center= -7.8D-09, 1.1D-14, -2.0D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481189 1 O s 6 0.481156 1 O s 1 -0.213382 1 O s Vector 3 Occ=2.000000D+00 E=-6.513624D-01 - MO Center= 3.0D-09, -1.2D-14, -1.2D-01, r^2= 8.9D-01 + MO Center= 3.0D-09, 1.4D-14, -1.2D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489166 1 O px 7 0.323637 1 O px 16 -0.219357 2 H s 18 0.219357 3 H s Vector 4 Occ=2.000000D+00 E=-5.487920D-01 - MO Center= 1.0D-08, -1.7D-15, 1.2D-01, r^2= 7.8D-01 + MO Center= 1.0D-08, 3.2D-15, 1.2D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.542826 1 O pz 9 0.404977 1 O pz 6 0.297374 1 O s 2 0.156377 1 O s Vector 5 Occ=2.000000D+00 E=-4.917393D-01 - MO Center= -1.5D-09, 5.6D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.5D-09, -6.7D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643344 1 O py 8 0.507663 1 O py Vector 6 Occ=0.000000D+00 E= 1.835369D-01 - MO Center= 6.9D-08, -2.4D-15, -6.2D-01, r^2= 2.5D+00 + MO Center= 6.9D-08, 2.6D-15, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.172699 1 O s 19 -0.937553 3 H s - 17 -0.937553 2 H s 9 -0.514430 1 O pz + 6 1.172699 1 O s 17 -0.937553 2 H s + 19 -0.937553 3 H s 9 -0.514430 1 O pz 5 -0.259805 1 O pz Vector 7 Occ=0.000000D+00 E= 2.708547D-01 - MO Center= -7.7D-08, -6.9D-16, -5.9D-01, r^2= 2.6D+00 + MO Center= -7.7D-08, 8.1D-16, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.176382 2 H s 19 -1.176382 3 H s 7 0.781445 1 O px 3 0.362439 1 O px Vector 8 Occ=0.000000D+00 E= 9.810115D-01 - MO Center= 2.2D-07, -5.5D-16, -2.6D-01, r^2= 1.8D+00 + MO Center= 2.2D-07, 6.5D-16, -2.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.839735 3 H s 16 -0.839735 2 H s - 19 -0.730339 3 H s 17 0.730339 2 H s + 16 -0.839735 2 H s 18 0.839735 3 H s + 17 0.730339 2 H s 19 -0.730339 3 H s 12 -0.352855 1 O dxz 7 -0.259253 1 O px 3 -0.197861 1 O px Vector 9 Occ=0.000000D+00 E= 1.033246D+00 - MO Center= -1.8D-07, -3.0D-15, -5.4D-01, r^2= 1.5D+00 + MO Center= -1.8D-07, 4.1D-15, -5.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.831886 2 H s 18 0.831886 3 H s @@ -8496,47 +8503,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.304770 1 O pz 13 -0.241084 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.142031D+00 - MO Center= 1.2D-09, -2.2D-13, 6.2D-01, r^2= 1.0D+00 + MO Center= 1.2D-09, 2.6D-13, 6.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.864555 1 O s 2 -0.925300 1 O s 5 -0.738640 1 O pz 9 0.665328 1 O pz 15 -0.341885 1 O dzz 10 -0.336407 1 O dxx - 13 -0.315560 1 O dyy 19 -0.192776 3 H s - 17 -0.192776 2 H s + 13 -0.315560 1 O dyy 17 -0.192776 2 H s + 19 -0.192776 3 H s Vector 11 Occ=0.000000D+00 E= 1.167882D+00 - MO Center= -1.1D-09, 1.8D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.1D-09, -2.2D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037975 1 O py 4 -0.960284 1 O py Vector 12 Occ=0.000000D+00 E= 1.359683D+00 - MO Center= -1.6D-08, 3.0D-16, 1.8D-01, r^2= 1.3D+00 + MO Center= -1.6D-08, -1.8D-16, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.510145 1 O px 3 -1.006034 1 O px 17 0.672571 2 H s 19 -0.672571 3 H s Vector 13 Occ=0.000000D+00 E= 1.424172D+00 - MO Center= -3.7D-09, 2.7D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -3.7D-09, -3.2D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.022122 1 O s 2 -1.265731 1 O s 9 -1.161413 1 O pz 10 -0.617589 1 O dxx 5 0.601782 1 O pz 17 -0.599990 2 H s 19 -0.599990 3 H s 15 -0.376079 1 O dzz - 18 -0.338505 3 H s 16 -0.338505 2 H s + 16 -0.338505 2 H s 18 -0.338505 3 H s Vector 14 Occ=0.000000D+00 E= 2.048544D+00 - MO Center= -5.5D-10, -2.8D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -5.5D-10, 3.3D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008844 1 O dzz 10 -0.577144 1 O dxx 13 -0.376740 1 O dyy 6 -0.171110 1 O s Vector 15 Occ=0.000000D+00 E= 2.058197D+00 - MO Center= 1.3D-10, 1.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.3D-10, -1.5D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -8548,9 +8555,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.683092828968 0.000000000000 0.000000079590 - 0.000000000000 7.895844875254 0.000000000000 - 0.000000079590 0.000000000000 5.212752046287 + 2.683092828977 0.000000000000 0.000000079590 + 0.000000000000 7.895844875251 0.000000000000 + 0.000000079590 0.000000000000 5.212752046275 Mulliken analysis of the total density -------------------------------------- @@ -8566,15 +8573,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.898364 0.000000 -0.123938 2 2 0 0 -2.866403 0.000000 5.172279 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.540071 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.460704 0.000000 2.399739 @@ -8621,8 +8628,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -8636,7 +8643,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 4.9s + Forming initial guess at 8.8s Loading old vectors from job with title : @@ -8644,7 +8651,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 4.9s + Starting SCF solution at 8.8s @@ -8659,99 +8666,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9720203347 8.90D-02 3.99D-02 4.5 - 2 -75.9726494308 7.25D-03 3.83D-03 4.6 - 3 -75.9726571308 5.36D-05 2.57D-05 4.6 - 4 -75.9726571311 6.35D-08 2.59D-08 4.6 + 1 -75.9720203347 8.90D-02 3.99D-02 8.8 + 2 -75.9726494308 7.25D-03 3.83D-03 8.9 + 3 -75.9726571308 5.36D-05 2.57D-05 8.9 + 4 -75.9726571311 6.35D-08 2.59D-08 9.1 Final RHF results ------------------ Total SCF energy = -75.972657131050 - One-electron energy = -120.809683261150 + One-electron energy = -120.809683261152 Two-electron energy = 36.869893270710 - Nuclear repulsion energy = 7.967132859390 + Nuclear repulsion energy = 7.967132859391 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5871 - 2 -1.2790 - 3 -0.6355 - 4 -0.5426 - 5 -0.4908 - 6 0.1741 - 7 0.2593 - 8 0.9695 - 9 1.0055 - 10 1.1391 - 11 1.1676 - 12 1.3571 - 13 1.4224 - 14 2.0554 - 15 2.0649 + 1 -20.5871 + 2 -1.2790 + 3 -0.6355 + 4 -0.5426 + 5 -0.4908 + 6 0.1741 + 7 0.2593 + 8 0.9695 + 9 1.0055 + 10 1.1391 + 11 1.1676 + 12 1.3571 + 13 1.4224 + 14 2.0554 + 15 2.0649 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.278951D+00 - MO Center= -9.5D-09, -9.5D-15, -8.8D-03, r^2= 5.3D-01 + MO Center= -9.5D-09, 1.1D-14, -8.8D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.490945 1 O s 2 0.483442 1 O s 1 -0.214617 1 O s Vector 3 Occ=2.000000D+00 E=-6.354761D-01 - MO Center= 6.3D-10, -1.2D-14, -1.3D-01, r^2= 9.2D-01 + MO Center= 6.3D-10, 1.4D-14, -1.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484312 1 O px 7 0.327757 1 O px 16 -0.215730 2 H s 18 0.215730 3 H s Vector 4 Occ=2.000000D+00 E=-5.426329D-01 - MO Center= 1.6D-08, -1.3D-15, 9.6D-02, r^2= 8.2D-01 + MO Center= 1.6D-08, 2.8D-15, 9.6D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.538477 1 O pz 9 0.404275 1 O pz 6 0.288121 1 O s 2 0.154071 1 O s Vector 5 Occ=2.000000D+00 E=-4.907503D-01 - MO Center= -1.9D-09, 5.6D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.9D-09, -6.6D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644941 1 O py 8 0.505987 1 O py Vector 6 Occ=0.000000D+00 E= 1.740590D-01 - MO Center= 9.4D-08, -2.3D-15, -6.2D-01, r^2= 2.5D+00 + MO Center= 9.4D-08, 2.4D-15, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.101105 1 O s 19 -0.905653 3 H s - 17 -0.905653 2 H s 9 -0.514582 1 O pz + 6 1.101105 1 O s 17 -0.905653 2 H s + 19 -0.905653 3 H s 9 -0.514582 1 O pz 5 -0.272586 1 O pz Vector 7 Occ=0.000000D+00 E= 2.593162D-01 - MO Center= -1.0D-07, -7.6D-16, -5.8D-01, r^2= 2.6D+00 + MO Center= -1.0D-07, 8.8D-16, -5.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.117081 2 H s 19 -1.117081 3 H s 7 0.763538 1 O px 3 0.371528 1 O px Vector 8 Occ=0.000000D+00 E= 9.695400D-01 - MO Center= 3.8D-07, -4.5D-16, -3.2D-01, r^2= 1.9D+00 + MO Center= 3.8D-07, 6.1D-16, -3.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.838392 3 H s 16 -0.838392 2 H s - 19 -0.787175 3 H s 17 0.787174 2 H s + 16 -0.838392 2 H s 18 0.838392 3 H s + 17 0.787174 2 H s 19 -0.787175 3 H s 12 -0.350864 1 O dxz 3 -0.216851 1 O px 7 -0.160278 1 O px Vector 9 Occ=0.000000D+00 E= 1.005501D+00 - MO Center= -3.3D-07, -3.5D-15, -5.6D-01, r^2= 1.6D+00 + MO Center= -3.3D-07, 4.5D-15, -5.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.825543 2 H s 18 0.825543 3 H s @@ -8760,23 +8767,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.319826 1 O pz 13 -0.223031 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.139066D+00 - MO Center= 4.2D-09, -2.1D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 4.2D-09, 2.5D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.956916 1 O s 2 -0.975426 1 O s 5 -0.708108 1 O pz 9 0.633605 1 O pz 15 -0.356035 1 O dzz 10 -0.346937 1 O dxx - 13 -0.334412 1 O dyy 19 -0.220796 3 H s - 17 -0.220796 2 H s + 13 -0.334412 1 O dyy 17 -0.220796 2 H s + 19 -0.220796 3 H s Vector 11 Occ=0.000000D+00 E= 1.167626D+00 - MO Center= -1.4D-09, 1.8D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.4D-09, -2.2D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038818 1 O py 4 -0.959215 1 O py Vector 12 Occ=0.000000D+00 E= 1.357122D+00 - MO Center= -1.8D-08, -9.3D-17, 2.0D-01, r^2= 1.3D+00 + MO Center= -1.8D-08, -4.7D-16, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.486608 1 O px 3 -0.996997 1 O px @@ -8784,24 +8791,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.161434 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.422385D+00 - MO Center= -3.0D-09, 2.6D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -3.0D-09, -3.1D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.860611 1 O s 2 -1.218491 1 O s 9 -1.155913 1 O pz 5 0.627577 1 O pz 10 -0.604584 1 O dxx 17 -0.546780 2 H s 19 -0.546780 3 H s 15 -0.367493 1 O dzz - 18 -0.344099 3 H s 16 -0.344099 2 H s + 16 -0.344099 2 H s 18 -0.344099 3 H s Vector 14 Occ=0.000000D+00 E= 2.055375D+00 - MO Center= -7.0D-10, -2.8D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -7.0D-10, 3.2D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007552 1 O dzz 10 -0.581835 1 O dxx 13 -0.373952 1 O dyy 6 -0.155331 1 O s Vector 15 Occ=0.000000D+00 E= 2.064941D+00 - MO Center= 1.4D-10, 1.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.4D-10, -1.4D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -8813,9 +8820,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.862189907278 0.000000000000 0.000000105676 - 0.000000000000 8.419740367934 0.000000000000 - 0.000000105676 0.000000000000 5.557550460656 + 2.862189907290 0.000000000000 0.000000105676 + 0.000000000000 8.419740367930 0.000000000000 + 0.000000105676 0.000000000000 5.557550460640 Mulliken analysis of the total density -------------------------------------- @@ -8831,15 +8838,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.904021 0.000000 -0.159349 2 2 0 0 -2.813104 0.000000 5.514400 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.589461 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.455683 0.000000 2.560823 @@ -8886,8 +8893,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -8901,7 +8908,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 5.1s + Forming initial guess at 9.1s Loading old vectors from job with title : @@ -8909,7 +8916,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 5.1s + Starting SCF solution at 9.1s @@ -8924,55 +8931,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9570771904 8.37D-02 3.80D-02 4.7 - 2 -75.9576611999 2.45D-03 9.11D-04 4.7 - 3 -75.9576618492 3.67D-06 1.67D-06 4.8 - 4 -75.9576618492 8.82D-08 3.94D-08 4.8 + 1 -75.9570771904 8.37D-02 3.80D-02 9.1 + 2 -75.9576611999 2.45D-03 9.11D-04 9.2 + 3 -75.9576618492 3.67D-06 1.67D-06 9.3 + 4 -75.9576618492 8.82D-08 3.94D-08 9.3 Final RHF results ------------------ - Total SCF energy = -75.957661849155 - One-electron energy = -120.344776229336 - Two-electron energy = 36.664138889866 - Nuclear repulsion energy = 7.722975490315 + Total SCF energy = -75.957661849153 + One-electron energy = -120.344776229335 + Two-electron energy = 36.664138889865 + Nuclear repulsion energy = 7.722975490317 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5932 - 2 -1.2680 - 3 -0.6205 - 4 -0.5365 - 5 -0.4901 - 6 0.1643 - 7 0.2474 - 8 0.9598 - 9 0.9815 - 10 1.1358 - 11 1.1673 - 12 1.3558 - 13 1.4203 - 14 2.0616 - 15 2.0711 + 1 -20.5932 + 2 -1.2680 + 3 -0.6205 + 4 -0.5365 + 5 -0.4901 + 6 0.1643 + 7 0.2474 + 8 0.9598 + 9 0.9815 + 10 1.1358 + 11 1.1673 + 12 1.3558 + 13 1.4203 + 14 2.0616 + 15 2.0711 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.267985D+00 - MO Center= -1.1D-08, -9.7D-15, 2.5D-03, r^2= 5.3D-01 + MO Center= -1.1D-08, 1.1D-14, 2.5D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.499446 1 O s 2 0.485946 1 O s 1 -0.215859 1 O s Vector 3 Occ=2.000000D+00 E=-6.204551D-01 - MO Center= -3.8D-09, -1.2D-14, -1.3D-01, r^2= 9.6D-01 + MO Center= -3.8D-09, 1.4D-14, -1.3D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.479785 1 O px 7 0.331329 1 O px @@ -8980,43 +8987,43 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.157807 2 H s 19 0.157807 3 H s Vector 4 Occ=2.000000D+00 E=-5.365306D-01 - MO Center= 2.4D-08, -9.6D-16, 7.7D-02, r^2= 8.5D-01 + MO Center= 2.4D-08, 2.4D-15, 7.7D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.534127 1 O pz 9 0.403333 1 O pz 6 0.278442 1 O s 2 0.151651 1 O s Vector 5 Occ=2.000000D+00 E=-4.901012D-01 - MO Center= -2.3D-09, 5.5D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.3D-09, -6.6D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646663 1 O py 8 0.504167 1 O py Vector 6 Occ=0.000000D+00 E= 1.642610D-01 - MO Center= 1.2D-07, -2.2D-15, -6.1D-01, r^2= 2.5D+00 + MO Center= 1.2D-07, 2.4D-15, -6.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.032165 1 O s 19 -0.874436 3 H s - 17 -0.874436 2 H s 9 -0.513549 1 O pz + 6 1.032165 1 O s 17 -0.874436 2 H s + 19 -0.874436 3 H s 9 -0.513549 1 O pz 5 -0.284788 1 O pz Vector 7 Occ=0.000000D+00 E= 2.473891D-01 - MO Center= -1.3D-07, -8.2D-16, -5.8D-01, r^2= 2.6D+00 + MO Center= -1.3D-07, 9.8D-16, -5.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.061338 2 H s 19 -1.061338 3 H s 7 0.745398 1 O px 3 0.379881 1 O px Vector 8 Occ=0.000000D+00 E= 9.597907D-01 - MO Center= 6.9D-07, -4.7D-16, -3.8D-01, r^2= 2.0D+00 + MO Center= 6.9D-07, 4.8D-16, -3.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.837231 3 H s 16 -0.837230 2 H s - 19 -0.833777 3 H s 17 0.833776 2 H s + 16 -0.837230 2 H s 17 0.833776 2 H s + 18 0.837231 3 H s 19 -0.833777 3 H s 12 -0.347730 1 O dxz 3 -0.231953 1 O px Vector 9 Occ=0.000000D+00 E= 9.814559D-01 - MO Center= -6.3D-07, -3.7D-15, -5.9D-01, r^2= 1.7D+00 + MO Center= -6.3D-07, 4.7D-15, -5.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.820342 2 H s 18 0.820341 3 H s @@ -9025,23 +9032,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.324698 1 O pz 13 -0.210046 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.135820D+00 - MO Center= 6.0D-09, -2.0D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 6.0D-09, 2.5D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.028661 1 O s 2 -1.015206 1 O s 5 -0.681695 1 O pz 9 0.603348 1 O pz 15 -0.367505 1 O dzz 10 -0.357630 1 O dxx - 13 -0.348461 1 O dyy 19 -0.238187 3 H s - 17 -0.238187 2 H s + 13 -0.348461 1 O dyy 17 -0.238187 2 H s + 19 -0.238187 3 H s Vector 11 Occ=0.000000D+00 E= 1.167301D+00 - MO Center= -1.7D-09, 1.7D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.7D-09, -2.1D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039731 1 O py 4 -0.958056 1 O py Vector 12 Occ=0.000000D+00 E= 1.355780D+00 - MO Center= -1.8D-08, 2.4D-16, 2.3D-01, r^2= 1.2D+00 + MO Center= -1.8D-08, -2.9D-16, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.460112 1 O px 3 -0.988878 1 O px @@ -9049,24 +9056,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.191673 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.420340D+00 - MO Center= -2.2D-09, 2.5D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= -2.2D-09, -3.0D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.706387 1 O s 2 -1.172973 1 O s 9 -1.148552 1 O pz 5 0.651644 1 O pz 10 -0.589503 1 O dxx 17 -0.496724 2 H s 19 -0.496724 3 H s 15 -0.358457 1 O dzz - 18 -0.348490 3 H s 16 -0.348490 2 H s + 16 -0.348490 2 H s 18 -0.348490 3 H s Vector 14 Occ=0.000000D+00 E= 2.061621D+00 - MO Center= -8.5D-10, -2.7D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -8.5D-10, 3.2D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006068 1 O dzz 10 -0.587050 1 O dxx 13 -0.370656 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.071120D+00 - MO Center= 1.2D-10, 1.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.2D-10, -1.4D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -9078,9 +9085,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.047072828074 0.000000000000 0.000000133248 - 0.000000000000 8.960462843604 0.000000000000 - 0.000000133248 0.000000000000 5.913390015530 + 3.047072828089 0.000000000000 0.000000133248 + 0.000000000000 8.960462843599 0.000000000000 + 0.000000133248 0.000000000000 5.913390015510 Mulliken analysis of the total density -------------------------------------- @@ -9103,8 +9110,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.908074 0.000000 -0.194759 2 2 0 0 -2.760280 0.000000 5.867477 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.637575 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.449066 0.000000 2.727329 @@ -9151,8 +9158,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -9166,7 +9173,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 5.2s + Forming initial guess at 9.4s Loading old vectors from job with title : @@ -9174,7 +9181,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 5.2s + Starting SCF solution at 9.4s @@ -9189,55 +9196,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9409082348 7.88D-02 3.61D-02 4.8 - 2 -75.9414441921 2.20D-03 8.49D-04 4.8 - 3 -75.9414448384 3.37D-06 1.37D-06 4.9 - 4 -75.9414448384 7.36D-08 3.66D-08 4.9 + 1 -75.9409082348 7.88D-02 3.61D-02 9.4 + 2 -75.9414441921 2.20D-03 8.49D-04 9.4 + 3 -75.9414448384 3.37D-06 1.37D-06 9.5 + 4 -75.9414448384 7.36D-08 3.66D-08 9.6 Final RHF results ------------------ - Total SCF energy = -75.941444838400 - One-electron energy = -119.901957520198 + Total SCF energy = -75.941444838399 + One-electron energy = -119.901957520199 Two-electron energy = 36.467174943362 - Nuclear repulsion energy = 7.493337738436 + Nuclear repulsion energy = 7.493337738438 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5990 - 2 -1.2583 - 3 -0.6063 - 4 -0.5305 - 5 -0.4898 - 6 0.1542 - 7 0.2352 - 8 0.9518 - 9 0.9609 - 10 1.1323 - 11 1.1669 - 12 1.3553 - 13 1.4179 - 14 2.0673 - 15 2.0767 + 1 -20.5990 + 2 -1.2583 + 3 -0.6063 + 4 -0.5305 + 5 -0.4898 + 6 0.1542 + 7 0.2352 + 8 0.9518 + 9 0.9609 + 10 1.1323 + 11 1.1669 + 12 1.3553 + 13 1.4179 + 14 2.0673 + 15 2.0767 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.258252D+00 - MO Center= -1.2D-08, -9.9D-15, 1.4D-02, r^2= 5.3D-01 + MO Center= -1.2D-08, 1.2D-14, 1.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.506763 1 O s 2 0.488656 1 O s 1 -0.217086 1 O s Vector 3 Occ=2.000000D+00 E=-6.062609D-01 - MO Center= -1.0D-08, -1.2D-14, -1.4D-01, r^2= 1.0D+00 + MO Center= -1.0D-08, 1.4D-14, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.475575 1 O px 7 0.334413 1 O px @@ -9245,52 +9252,52 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.166860 2 H s 19 0.166859 3 H s Vector 4 Occ=2.000000D+00 E=-5.304861D-01 - MO Center= 3.4D-08, -6.8D-16, 5.8D-02, r^2= 8.8D-01 + MO Center= 3.4D-08, 2.0D-15, 5.8D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.529800 1 O pz 9 0.402188 1 O pz 6 0.268424 1 O s Vector 5 Occ=2.000000D+00 E=-4.897633D-01 - MO Center= -2.7D-09, 5.5D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.7D-09, -6.6D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648478 1 O py 8 0.502237 1 O py Vector 6 Occ=0.000000D+00 E= 1.542312D-01 - MO Center= 1.5D-07, -2.1D-15, -6.0D-01, r^2= 2.5D+00 + MO Center= 1.5D-07, 2.3D-15, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.966106 1 O s 19 -0.844094 3 H s - 17 -0.844094 2 H s 9 -0.511484 1 O pz + 6 0.966106 1 O s 17 -0.844094 2 H s + 19 -0.844094 3 H s 9 -0.511484 1 O pz 5 -0.296349 1 O pz Vector 7 Occ=0.000000D+00 E= 2.351680D-01 - MO Center= -1.6D-07, -9.0D-16, -5.7D-01, r^2= 2.5D+00 + MO Center= -1.6D-07, 1.1D-15, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.009089 2 H s 19 -1.009089 3 H s 7 0.727161 1 O px 3 0.387480 1 O px Vector 8 Occ=0.000000D+00 E= 9.518267D-01 - MO Center= 1.7D-06, -3.8D-16, -4.4D-01, r^2= 2.1D+00 + MO Center= 1.7D-06, 4.3D-16, -4.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.871797 3 H s 17 -0.871795 2 H s - 18 -0.836469 3 H s 16 0.836468 2 H s + 17 -0.871795 2 H s 19 0.871797 3 H s + 16 0.836468 2 H s 18 -0.836469 3 H s 12 0.343598 1 O dxz 3 0.243997 1 O px Vector 9 Occ=0.000000D+00 E= 9.609381D-01 - MO Center= -1.6D-06, -3.7D-15, -6.1D-01, r^2= 1.8D+00 + MO Center= -1.6D-06, 4.6D-15, -6.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.816461 2 H s 18 0.816459 3 H s - 6 0.812443 1 O s 17 -0.756519 2 H s + 6 0.812443 1 O s 16 0.816461 2 H s + 18 0.816459 3 H s 17 -0.756519 2 H s 19 -0.756517 3 H s 2 -0.378550 1 O s 5 0.324710 1 O pz 13 -0.200254 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.132272D+00 - MO Center= 7.0D-09, -2.0D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 7.0D-09, 2.4D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.086063 1 O s 2 -1.048402 1 O s @@ -9300,13 +9307,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.249205 3 H s Vector 11 Occ=0.000000D+00 E= 1.166920D+00 - MO Center= -2.1D-09, 1.6D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.1D-09, -2.0D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040695 1 O py 4 -0.956829 1 O py Vector 12 Occ=0.000000D+00 E= 1.355302D+00 - MO Center= -1.7D-08, -1.6D-17, 2.5D-01, r^2= 1.2D+00 + MO Center= -1.7D-08, -9.9D-17, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.431908 1 O px 3 -0.981743 1 O px @@ -9314,24 +9321,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.216999 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.417859D+00 - MO Center= -1.4D-09, 2.4D-14, -3.8D-01, r^2= 1.1D+00 + MO Center= -1.4D-09, -2.9D-14, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.559485 1 O s 9 -1.139804 1 O pz 2 -1.129170 1 O s 5 0.674047 1 O pz 10 -0.572477 1 O dxx 17 -0.449780 2 H s - 19 -0.449780 3 H s 18 -0.351867 3 H s - 16 -0.351867 2 H s 15 -0.348949 1 O dzz + 19 -0.449780 3 H s 16 -0.351867 2 H s + 18 -0.351867 3 H s 15 -0.348949 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.067279D+00 - MO Center= -9.9D-10, -2.7D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -9.9D-10, 3.1D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004404 1 O dzz 10 -0.592846 1 O dxx 13 -0.366706 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.076735D+00 - MO Center= 7.4D-11, 1.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 7.4D-11, -1.5D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -9343,9 +9350,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.237741591357 0.000000000000 0.000000162306 - 0.000000000000 9.518012302264 0.000000000000 - 0.000000162306 0.000000000000 6.280270710907 + 3.237741591375 0.000000000000 0.000000162307 + 0.000000000000 9.518012302258 0.000000000000 + 0.000000162307 0.000000000000 6.280270710882 Mulliken analysis of the total density -------------------------------------- @@ -9368,8 +9375,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.910622 0.000000 -0.230170 2 2 0 0 -2.708095 0.000000 6.231509 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.684378 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.441072 0.000000 2.899257 @@ -9416,8 +9423,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -9431,7 +9438,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 5.4s + Forming initial guess at 9.7s Loading old vectors from job with title : @@ -9439,7 +9446,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 5.4s + Starting SCF solution at 9.7s @@ -9454,55 +9461,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9238606453 7.43D-02 3.44D-02 5.0 - 2 -75.9243519627 2.08D-03 8.61D-04 5.0 - 3 -75.9243526429 2.80D-06 1.39D-06 5.0 - 4 -75.9243526429 5.57D-08 2.80D-08 5.1 + 1 -75.9238606453 7.43D-02 3.44D-02 9.7 + 2 -75.9243519627 2.08D-03 8.61D-04 9.7 + 3 -75.9243526429 2.80D-06 1.39D-06 9.8 + 4 -75.9243526429 5.57D-08 2.80D-08 9.9 Final RHF results ------------------ - Total SCF energy = -75.924352642945 - One-electron energy = -119.479754227679 + Total SCF energy = -75.924352642944 + One-electron energy = -119.479754227681 Two-electron energy = 36.278439758191 - Nuclear repulsion energy = 7.276961826544 + Nuclear repulsion energy = 7.276961826546 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6047 - 2 -1.2497 - 3 -0.5929 - 4 -0.5245 - 5 -0.4897 - 6 0.1441 - 7 0.2227 - 8 0.9437 - 9 0.9457 - 10 1.1285 - 11 1.1665 - 12 1.3554 - 13 1.4148 - 14 2.0724 - 15 2.0818 + 1 -20.6047 + 2 -1.2497 + 3 -0.5929 + 4 -0.5245 + 5 -0.4897 + 6 0.1441 + 7 0.2227 + 8 0.9437 + 9 0.9457 + 10 1.1285 + 11 1.1665 + 12 1.3554 + 13 1.4148 + 14 2.0724 + 15 2.0818 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.249653D+00 - MO Center= -1.3D-08, -1.0D-14, 2.5D-02, r^2= 5.3D-01 + MO Center= -1.3D-08, 1.2D-14, 2.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.512999 1 O s 2 0.491527 1 O s 1 -0.218279 1 O s Vector 3 Occ=2.000000D+00 E=-5.928529D-01 - MO Center= -2.0D-08, -1.2D-14, -1.4D-01, r^2= 1.0D+00 + MO Center= -2.0D-08, 1.4D-14, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.471673 1 O px 7 0.337064 1 O px @@ -9510,46 +9517,46 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.175735 2 H s 19 0.175735 3 H s Vector 4 Occ=2.000000D+00 E=-5.245012D-01 - MO Center= 4.7D-08, -4.8D-16, 3.9D-02, r^2= 9.2D-01 + MO Center= 4.7D-08, 1.8D-15, 3.9D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.525519 1 O pz 9 0.400876 1 O pz - 6 0.258155 1 O s 19 -0.151602 3 H s - 17 -0.151602 2 H s 18 -0.150480 3 H s - 16 -0.150480 2 H s + 6 0.258155 1 O s 17 -0.151602 2 H s + 19 -0.151602 3 H s 16 -0.150480 2 H s + 18 -0.150480 3 H s Vector 5 Occ=2.000000D+00 E=-4.897058D-01 - MO Center= -3.1D-09, 5.5D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -3.1D-09, -6.6D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650358 1 O py 8 0.500228 1 O py Vector 6 Occ=0.000000D+00 E= 1.440569D-01 - MO Center= 1.7D-07, -2.1D-15, -5.9D-01, r^2= 2.5D+00 + MO Center= 1.7D-07, 2.2D-15, -5.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.903097 1 O s 19 -0.814796 3 H s - 17 -0.814796 2 H s 9 -0.508539 1 O pz + 6 0.903097 1 O s 17 -0.814796 2 H s + 19 -0.814796 3 H s 9 -0.508539 1 O pz 5 -0.307230 1 O pz Vector 7 Occ=0.000000D+00 E= 2.227456D-01 - MO Center= -1.9D-07, -9.6D-16, -5.6D-01, r^2= 2.5D+00 + MO Center= -1.9D-07, 1.1D-15, -5.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.960261 2 H s 19 -0.960261 3 H s 7 0.708965 1 O px 3 0.394329 1 O px Vector 8 Occ=0.000000D+00 E= 9.437148D-01 - MO Center= 7.6D-06, -3.6D-15, -6.4D-01, r^2= 1.9D+00 + MO Center= 7.6D-06, 4.5D-15, -6.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.820364 1 O s 18 0.813881 3 H s - 16 0.813874 2 H s 19 -0.776227 3 H s - 17 -0.776220 2 H s 2 -0.362686 1 O s + 6 0.820364 1 O s 16 0.813874 2 H s + 18 0.813881 3 H s 17 -0.776220 2 H s + 19 -0.776227 3 H s 2 -0.362686 1 O s 5 0.322193 1 O pz 13 -0.192659 1 O dyy Vector 9 Occ=0.000000D+00 E= 9.456501D-01 - MO Center= -7.5D-06, -3.0D-16, -4.9D-01, r^2= 2.2D+00 + MO Center= -7.5D-06, 3.6D-16, -4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.902602 2 H s 19 -0.902596 3 H s @@ -9557,7 +9564,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.338520 1 O dxz 3 -0.253671 1 O px Vector 10 Occ=0.000000D+00 E= 1.128452D+00 - MO Center= 7.5D-09, -1.9D-13, 6.2D-01, r^2= 1.2D+00 + MO Center= 7.5D-09, 2.3D-13, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.132642 1 O s 2 -1.076864 1 O s @@ -9567,13 +9574,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.256000 3 H s Vector 11 Occ=0.000000D+00 E= 1.166494D+00 - MO Center= -2.4D-09, 1.6D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.4D-09, -1.9D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041693 1 O py 4 -0.955553 1 O py Vector 12 Occ=0.000000D+00 E= 1.355387D+00 - MO Center= -1.5D-08, 2.3D-16, 2.6D-01, r^2= 1.2D+00 + MO Center= -1.5D-08, -2.5D-16, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.402911 1 O px 3 -0.975588 1 O px @@ -9581,24 +9588,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.237651 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.414780D+00 - MO Center= -9.4D-10, 2.3D-14, -3.8D-01, r^2= 1.1D+00 + MO Center= -9.4D-10, -2.8D-14, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.419738 1 O s 9 -1.130096 1 O pz 2 -1.086994 1 O s 5 0.694915 1 O pz 10 -0.553640 1 O dxx 17 -0.405908 2 H s - 19 -0.405908 3 H s 18 -0.354304 3 H s - 16 -0.354304 2 H s 15 -0.338956 1 O dzz + 19 -0.405908 3 H s 16 -0.354304 2 H s + 18 -0.354304 3 H s 15 -0.338956 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.072362D+00 - MO Center= -1.1D-09, -2.6D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -1.1D-09, 3.0D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.002557 1 O dzz 10 -0.599289 1 O dxx 13 -0.361961 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.081798D+00 - MO Center= -1.8D-12, 1.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.8D-12, -1.5D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -9606,13 +9613,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.434196197125 0.000000000000 0.000000192852 - 0.000000000000 10.092388743914 0.000000000000 - 0.000000192852 0.000000000000 6.658192546788 + 3.434196197147 0.000000000000 0.000000192852 + 0.000000000000 10.092388743906 0.000000000000 + 0.000000192852 0.000000000000 6.658192546759 Mulliken analysis of the total density -------------------------------------- @@ -9635,8 +9642,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.911783 0.000000 -0.265581 2 2 0 0 -2.656635 0.000000 6.606497 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.729819 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.431877 0.000000 3.076608 @@ -9651,7 +9658,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9117832010 A.U. DMX 0.0000000033 DMXEFC 0.0000000000 @@ -9683,8 +9690,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -9698,7 +9705,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 5.5s + Forming initial guess at 9.9s Loading old vectors from job with title : @@ -9706,7 +9713,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 5.5s + Starting SCF solution at 9.9s @@ -9721,64 +9728,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9031279304 7.01D-01 3.77D-01 5.1 - 2 -75.9362659711 1.46D-01 8.11D-02 5.1 - 3 -75.9384898385 5.84D-03 2.93D-03 5.1 - 4 -75.9384953675 1.85D-05 8.34D-06 5.2 - 5 -75.9384953675 5.68D-08 3.00D-08 5.2 + 1 -75.9031279304 7.01D-01 3.77D-01 9.9 + 2 -75.9362659711 1.46D-01 8.11D-02 9.9 + 3 -75.9384898385 5.84D-03 2.93D-03 10.0 + 4 -75.9384953675 1.85D-05 8.34D-06 10.1 + 5 -75.9384953675 5.68D-08 3.00D-08 10.2 Final RHF results ------------------ - Total SCF energy = -75.938495367490 - One-electron energy = -121.724555658807 - Two-electron energy = 37.194763750087 - Nuclear repulsion energy = 8.591296541231 + Total SCF energy = -75.938495367491 + One-electron energy = -121.724555658908 + Two-electron energy = 37.194763750132 + Nuclear repulsion energy = 8.591296541285 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5947 - 2 -1.3409 - 3 -0.6472 - 4 -0.5768 - 5 -0.5079 - 6 0.1683 - 7 0.2708 - 8 0.9617 - 9 1.0208 - 10 1.1066 - 11 1.1571 - 12 1.3233 - 13 1.4427 - 14 2.0375 - 15 2.0603 + 1 -20.5947 + 2 -1.3409 + 3 -0.6472 + 4 -0.5768 + 5 -0.5079 + 6 0.1683 + 7 0.2708 + 8 0.9617 + 9 1.0208 + 10 1.1066 + 11 1.1571 + 12 1.3233 + 13 1.4427 + 14 2.0375 + 15 2.0603 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.340934D+00 - MO Center= 1.5D-09, -8.5D-15, -9.3D-02, r^2= 5.1D-01 + MO Center= 1.5D-09, 9.9D-15, -9.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466011 1 O s 6 0.449462 1 O s 1 -0.205771 1 O s Vector 3 Occ=2.000000D+00 E=-6.471825D-01 - MO Center= 6.0D-10, -2.0D-15, 4.8D-02, r^2= 8.4D-01 + MO Center= 6.0D-10, 3.1D-15, 4.8D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.466124 1 O pz 6 0.405383 1 O s 9 0.302214 1 O pz 2 0.219650 1 O s - 18 -0.202488 3 H s 16 -0.202488 2 H s + 16 -0.202488 2 H s 18 -0.202488 3 H s Vector 4 Occ=2.000000D+00 E=-5.767606D-01 - MO Center= -4.5D-09, -1.4D-14, -8.1D-02, r^2= 8.0D-01 + MO Center= -4.5D-09, 1.6D-14, -8.1D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.546915 1 O px 7 0.370502 1 O px @@ -9786,13 +9793,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.183769 2 H s 18 0.183769 3 H s Vector 5 Occ=2.000000D+00 E=-5.079479D-01 - MO Center= 4.9D-10, 6.1D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= 4.9D-10, -7.2D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647065 1 O py 8 0.503257 1 O py Vector 6 Occ=0.000000D+00 E= 1.682583D-01 - MO Center= -1.5D-08, -1.3D-15, -8.9D-01, r^2= 2.0D+00 + MO Center= -1.5D-08, 1.3D-15, -8.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.059046 1 O s 17 -0.854194 2 H s @@ -9800,14 +9807,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.321714 1 O pz Vector 7 Occ=0.000000D+00 E= 2.708234D-01 - MO Center= 1.6D-08, -6.2D-16, -7.8D-01, r^2= 2.2D+00 + MO Center= 1.6D-08, 7.1D-16, -7.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.515326 3 H s 17 -1.515326 2 H s + 17 -1.515326 2 H s 19 1.515326 3 H s 7 -0.655375 1 O px 3 -0.333399 1 O px Vector 8 Occ=0.000000D+00 E= 9.616771D-01 - MO Center= -5.6D-08, -1.2D-16, -5.1D-01, r^2= 1.5D+00 + MO Center= -5.6D-08, 1.4D-16, -5.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.995187 2 H s 19 -0.995187 3 H s @@ -9815,17 +9822,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.328932 1 O dxz 7 -0.235232 1 O px Vector 9 Occ=0.000000D+00 E= 1.020793D+00 - MO Center= 4.2D-08, -1.6D-14, -5.9D-01, r^2= 1.3D+00 + MO Center= 4.2D-08, 1.9D-14, -5.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.037700 1 O s 18 0.773001 3 H s - 16 0.773001 2 H s 19 -0.639894 3 H s - 17 -0.639894 2 H s 2 -0.585041 1 O s + 6 1.037700 1 O s 16 0.773001 2 H s + 18 0.773001 3 H s 17 -0.639894 2 H s + 19 -0.639894 3 H s 2 -0.585041 1 O s 5 0.426021 1 O pz 13 -0.273894 1 O dyy 10 -0.183334 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.106584D+00 - MO Center= 2.1D-09, -2.0D-13, 6.0D-01, r^2= 1.1D+00 + MO Center= 2.1D-09, 2.4D-13, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.121022 1 O s 2 -1.059371 1 O s @@ -9834,36 +9841,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.355217 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.157132D+00 - MO Center= 4.1D-10, 1.6D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= 4.1D-10, -1.9D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039706 1 O py 4 -0.957781 1 O py Vector 12 Occ=0.000000D+00 E= 1.323315D+00 - MO Center= 3.1D-09, 5.5D-16, 1.0D-01, r^2= 1.4D+00 + MO Center= 3.1D-09, -4.4D-16, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.348324 1 O px 3 -0.994145 1 O px - 19 -0.911876 3 H s 17 0.911876 2 H s + 17 0.911876 2 H s 19 -0.911876 3 H s Vector 13 Occ=0.000000D+00 E= 1.442727D+00 - MO Center= 1.4D-09, 2.6D-15, -6.7D-02, r^2= 1.3D+00 + MO Center= 1.4D-09, -3.1D-15, -6.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.528538 1 O s 9 -1.489767 1 O pz 2 -1.009439 1 O s 5 0.670577 1 O pz - 15 -0.579229 1 O dzz 19 -0.480204 3 H s - 17 -0.480203 2 H s 16 -0.422367 2 H s + 15 -0.579229 1 O dzz 17 -0.480203 2 H s + 19 -0.480204 3 H s 16 -0.422367 2 H s 18 -0.422367 3 H s 10 -0.266090 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.037488D+00 - MO Center= 2.6D-10, -2.9D-15, 1.8D-01, r^2= 6.1D-01 + MO Center= 2.6D-10, 3.1D-15, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730393 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.060286D+00 - MO Center= 3.2D-10, 1.6D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 3.2D-10, -1.9D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.009710 1 O dxx 13 -0.582766 1 O dyy @@ -9872,12 +9879,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.205887333415 0.000000000000 -0.000000031617 - 0.000000000000 7.224845926539 0.000000000000 + 5.205887333322 0.000000000000 -0.000000031617 + 0.000000000000 7.224845926445 0.000000000000 -0.000000031617 0.000000000000 2.018958593124 Mulliken analysis of the total density @@ -9894,17 +9901,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.134774 0.000000 -0.547680 2 2 0 0 -4.603728 0.000000 2.003283 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.500745 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.339522 0.000000 4.683124 NWChem Property Module @@ -9917,7 +9924,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1347741549 A.U. DMX -0.0000000009 DMXEFC 0.0000000000 @@ -9949,8 +9956,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -9964,7 +9971,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 5.7s + Forming initial guess at 10.2s Loading old vectors from job with title : @@ -9972,7 +9979,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 5.7s + Starting SCF solution at 10.2s @@ -9987,63 +9994,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9542539254 1.24D-01 7.35D-02 5.2 - 2 -75.9558326406 3.03D-03 1.34D-03 5.3 - 3 -75.9558339009 1.57D-06 8.86D-07 5.3 - 4 -75.9558339009 1.85D-08 6.19D-09 5.4 + 1 -75.9542539254 1.24D-01 7.35D-02 10.2 + 2 -75.9558326406 3.03D-03 1.34D-03 10.3 + 3 -75.9558339009 1.57D-06 8.86D-07 10.4 + 4 -75.9558339009 1.85D-08 6.19D-09 10.5 Final RHF results ------------------ - Total SCF energy = -75.955833900942 - One-electron energy = -122.027732382338 - Two-electron energy = 37.337069683839 - Nuclear repulsion energy = 8.734828797557 + Total SCF energy = -75.955833900943 + One-electron energy = -122.027732382428 + Two-electron energy = 37.337069683880 + Nuclear repulsion energy = 8.734828797605 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5895 - 2 -1.3456 - 3 -0.6393 - 4 -0.5949 - 5 -0.5074 - 6 0.1770 - 7 0.2778 - 8 0.9495 - 9 1.0733 - 10 1.1164 - 11 1.1583 - 12 1.3325 - 13 1.4641 - 14 2.0380 - 15 2.0443 + 1 -20.5895 + 2 -1.3456 + 3 -0.6393 + 4 -0.5949 + 5 -0.5074 + 6 0.1770 + 7 0.2778 + 8 0.9495 + 9 1.0733 + 10 1.1164 + 11 1.1583 + 12 1.3325 + 13 1.4641 + 14 2.0380 + 15 2.0443 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.345623D+00 - MO Center= 1.6D-09, -8.6D-15, -9.3D-02, r^2= 5.1D-01 + MO Center= 1.6D-09, 1.0D-14, -9.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466553 1 O s 6 0.445947 1 O s 1 -0.205964 1 O s Vector 3 Occ=2.000000D+00 E=-6.393058D-01 - MO Center= 1.6D-09, -2.5D-15, 8.6D-02, r^2= 8.1D-01 + MO Center= 1.6D-09, 3.7D-15, 8.6D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.484131 1 O pz 6 0.396583 1 O s 9 0.318750 1 O pz 2 0.214175 1 O s - 18 -0.189732 3 H s 16 -0.189732 2 H s + 16 -0.189732 2 H s 18 -0.189732 3 H s Vector 4 Occ=2.000000D+00 E=-5.949304D-01 - MO Center= -5.2D-09, -1.3D-14, -9.6D-02, r^2= 8.0D-01 + MO Center= -5.2D-09, 1.5D-14, -9.6D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.537714 1 O px 7 0.358399 1 O px @@ -10051,13 +10058,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.185282 2 H s 19 0.185282 3 H s Vector 5 Occ=2.000000D+00 E=-5.073949D-01 - MO Center= 4.4D-10, 6.2D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 4.4D-10, -7.3D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645791 1 O py 8 0.504607 1 O py Vector 6 Occ=0.000000D+00 E= 1.770073D-01 - MO Center= -1.3D-08, -1.7D-15, -8.9D-01, r^2= 2.0D+00 + MO Center= -1.3D-08, 1.7D-15, -8.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.127321 1 O s 17 -0.891716 2 H s @@ -10065,14 +10072,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.301611 1 O pz Vector 7 Occ=0.000000D+00 E= 2.777532D-01 - MO Center= 1.4D-08, -6.2D-16, -7.6D-01, r^2= 2.3D+00 + MO Center= 1.4D-08, 7.3D-16, -7.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.486732 3 H s 17 -1.486732 2 H s + 17 -1.486732 2 H s 19 1.486732 3 H s 7 -0.687823 1 O px 3 -0.338345 1 O px Vector 8 Occ=0.000000D+00 E= 9.494762D-01 - MO Center= -2.8D-08, -2.0D-16, -4.4D-01, r^2= 1.6D+00 + MO Center= -2.8D-08, 2.3D-16, -4.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.915270 2 H s 19 -0.915270 3 H s @@ -10080,56 +10087,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.319272 1 O dxz 7 -0.288995 1 O px Vector 9 Occ=0.000000D+00 E= 1.073344D+00 - MO Center= 9.2D-09, -8.8D-15, -4.6D-01, r^2= 1.5D+00 + MO Center= 9.2D-09, 1.1D-14, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.592646 1 O s 2 -0.867891 1 O s - 18 0.724201 3 H s 16 0.724201 2 H s - 19 -0.666287 3 H s 17 -0.666287 2 H s + 16 0.724201 2 H s 18 0.724201 3 H s + 17 -0.666287 2 H s 19 -0.666287 3 H s 13 -0.376755 1 O dyy 5 0.287533 1 O pz 10 -0.263907 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.116387D+00 - MO Center= 6.6D-09, -2.2D-13, 5.1D-01, r^2= 1.0D+00 + MO Center= 6.6D-09, 2.6D-13, 5.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.694843 1 O s 2 -0.828400 1 O s 5 -0.771150 1 O pz 9 0.502612 1 O pz 15 -0.392764 1 O dzz 10 -0.303666 1 O dxx - 13 -0.256959 1 O dyy 18 -0.255766 3 H s - 16 -0.255766 2 H s + 13 -0.256959 1 O dyy 16 -0.255766 2 H s + 18 -0.255766 3 H s Vector 11 Occ=0.000000D+00 E= 1.158332D+00 - MO Center= 3.5D-10, 1.8D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 3.5D-10, -2.1D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039065 1 O py 4 -0.958637 1 O py Vector 12 Occ=0.000000D+00 E= 1.332520D+00 - MO Center= 4.4D-09, 5.4D-16, 9.1D-02, r^2= 1.4D+00 + MO Center= 4.4D-09, -2.3D-16, 9.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.368919 1 O px 3 -1.000843 1 O px - 19 -0.913654 3 H s 17 0.913654 2 H s + 17 0.913654 2 H s 19 -0.913654 3 H s Vector 13 Occ=0.000000D+00 E= 1.464144D+00 - MO Center= 6.0D-10, -7.1D-16, -8.7D-02, r^2= 1.3D+00 + MO Center= 6.0D-10, 2.5D-16, -8.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.685979 1 O s 9 -1.485045 1 O pz 2 -1.051898 1 O s 5 0.608598 1 O pz - 15 -0.601122 1 O dzz 19 -0.503077 3 H s - 17 -0.503077 2 H s 16 -0.471908 2 H s + 15 -0.601122 1 O dzz 17 -0.503077 2 H s + 19 -0.503077 3 H s 16 -0.471908 2 H s 18 -0.471908 3 H s 10 -0.304275 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.037972D+00 - MO Center= 1.6D-10, -3.5D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.6D-10, 5.1D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730371 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.044257D+00 - MO Center= 2.7D-10, 1.8D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 2.7D-10, -2.2D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.018739 1 O dxx 13 -0.496464 1 O dyy @@ -10138,12 +10145,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.712044540691 0.000000000000 -0.000000026958 - 0.000000000000 6.965624922918 0.000000000000 + 4.712044540614 0.000000000000 -0.000000026958 + 0.000000000000 6.965624922841 0.000000000000 -0.000000026958 0.000000000000 2.253580382227 Mulliken analysis of the total density @@ -10162,15 +10169,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.112819 0.000000 -0.474656 2 2 0 0 -4.415344 0.000000 2.236083 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.476651 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.490163 0.000000 4.234251 NWChem Property Module @@ -10183,7 +10190,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1128191762 A.U. DMX -0.0000000008 DMXEFC 0.0000000000 @@ -10215,8 +10222,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -10230,7 +10237,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 5.8s + Forming initial guess at 10.5s Loading old vectors from job with title : @@ -10238,7 +10245,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 5.8s + Starting SCF solution at 10.5s @@ -10253,63 +10260,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9700327382 1.15D-01 6.25D-02 5.4 - 2 -75.9712946431 1.01D-02 5.73D-03 5.4 - 3 -75.9713116173 4.13D-05 3.17D-05 5.5 - 4 -75.9713116175 6.89D-08 4.79D-08 5.5 + 1 -75.9700327382 1.15D-01 6.25D-02 10.5 + 2 -75.9712946431 1.01D-02 5.73D-03 10.6 + 3 -75.9713116173 4.13D-05 3.17D-05 10.7 + 4 -75.9713116175 6.89D-08 4.79D-08 10.7 Final RHF results ------------------ Total SCF energy = -75.971311617545 - One-electron energy = -122.309270265535 - Two-electron energy = 37.469246203536 - Nuclear repulsion energy = 8.868712444454 + One-electron energy = -122.309270265610 + Two-electron energy = 37.469246203570 + Nuclear repulsion energy = 8.868712444495 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5843 - 2 -1.3492 - 3 -0.6309 - 4 -0.6143 - 5 -0.5067 - 6 0.1853 - 7 0.2846 - 8 0.9445 - 9 1.1044 - 10 1.1382 - 11 1.1596 - 12 1.3416 - 13 1.4849 - 14 2.0259 - 15 2.0396 + 1 -20.5843 + 2 -1.3492 + 3 -0.6309 + 4 -0.6143 + 5 -0.5067 + 6 0.1853 + 7 0.2846 + 8 0.9445 + 9 1.1044 + 10 1.1382 + 11 1.1596 + 12 1.3416 + 13 1.4849 + 14 2.0259 + 15 2.0396 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.349173D+00 - MO Center= 1.5D-09, -8.8D-15, -9.1D-02, r^2= 5.0D-01 + MO Center= 1.5D-09, 1.0D-14, -9.1D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467623 1 O s 6 0.442409 1 O s 1 -0.206287 1 O s Vector 3 Occ=2.000000D+00 E=-6.308940D-01 - MO Center= 5.1D-09, -3.4D-15, 1.2D-01, r^2= 7.7D-01 + MO Center= 5.1D-09, 4.7D-15, 1.2D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.499673 1 O pz 6 0.386983 1 O s 9 0.334002 1 O pz 2 0.208101 1 O s - 18 -0.178711 3 H s 16 -0.178711 2 H s + 16 -0.178711 2 H s 18 -0.178711 3 H s Vector 4 Occ=2.000000D+00 E=-6.143133D-01 - MO Center= -8.3D-09, -1.3D-14, -1.1D-01, r^2= 7.9D-01 + MO Center= -8.3D-09, 1.5D-14, -1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.530270 1 O px 7 0.347335 1 O px @@ -10317,13 +10324,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.171448 2 H s 19 0.171448 3 H s Vector 5 Occ=2.000000D+00 E=-5.066845D-01 - MO Center= 3.9D-10, 6.3D-14, 1.2D-01, r^2= 6.0D-01 + MO Center= 3.9D-10, -7.5D-14, 1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644627 1 O py 8 0.505853 1 O py Vector 6 Occ=0.000000D+00 E= 1.852691D-01 - MO Center= -1.2D-08, -1.9D-15, -8.8D-01, r^2= 2.1D+00 + MO Center= -1.2D-08, 2.0D-15, -8.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.192114 1 O s 17 -0.926449 2 H s @@ -10331,71 +10338,71 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.283309 1 O pz Vector 7 Occ=0.000000D+00 E= 2.846123D-01 - MO Center= 1.3D-08, -6.2D-16, -7.3D-01, r^2= 2.3D+00 + MO Center= 1.3D-08, 7.2D-16, -7.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.466699 3 H s 17 -1.466699 2 H s + 17 -1.466699 2 H s 19 1.466699 3 H s 7 -0.717632 1 O px 3 -0.340529 1 O px Vector 8 Occ=0.000000D+00 E= 9.444890D-01 - MO Center= -1.9D-08, -2.6D-16, -3.7D-01, r^2= 1.6D+00 + MO Center= -1.9D-08, 2.7D-16, -3.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.832891 2 H s 19 -0.832891 3 H s - 16 -0.831283 2 H s 18 0.831283 3 H s + 16 -0.831283 2 H s 17 0.832891 2 H s + 18 0.831283 3 H s 19 -0.832891 3 H s 7 -0.349813 1 O px 12 -0.311548 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.104424D+00 - MO Center= -4.0D-09, -6.8D-14, 1.6D-01, r^2= 1.8D+00 + MO Center= -4.0D-09, 8.1D-14, 1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.269104 1 O s 2 -1.187161 1 O s - 19 -0.558850 3 H s 17 -0.558850 2 H s - 18 0.477743 3 H s 16 0.477743 2 H s + 17 -0.558850 2 H s 19 -0.558850 3 H s + 16 0.477743 2 H s 18 0.477743 3 H s 13 -0.464883 1 O dyy 9 0.393092 1 O pz 10 -0.374901 1 O dxx 15 -0.315207 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.138183D+00 - MO Center= 1.2D-08, -2.2D-13, -8.9D-02, r^2= 1.1D+00 + MO Center= 1.2D-08, 2.6D-13, -8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.842823 1 O pz 18 0.584025 3 H s - 16 0.584025 2 H s 9 -0.441426 1 O pz - 19 -0.392620 3 H s 17 -0.392620 2 H s + 5 0.842823 1 O pz 16 0.584025 2 H s + 18 0.584025 3 H s 9 -0.441426 1 O pz + 17 -0.392620 2 H s 19 -0.392620 3 H s 6 -0.388065 1 O s 15 0.231420 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.159604D+00 - MO Center= 3.0D-10, 2.4D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 3.0D-10, -2.8D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038490 1 O py 4 -0.959416 1 O py Vector 12 Occ=0.000000D+00 E= 1.341617D+00 - MO Center= 5.6D-09, 2.9D-16, 7.8D-02, r^2= 1.4D+00 + MO Center= 5.6D-09, -4.2D-16, 7.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.390537 1 O px 3 -1.007529 1 O px - 19 -0.917508 3 H s 17 0.917508 2 H s + 17 0.917508 2 H s 19 -0.917508 3 H s Vector 13 Occ=0.000000D+00 E= 1.484939D+00 - MO Center= 2.8D-11, -3.3D-15, -1.2D-01, r^2= 1.3D+00 + MO Center= 2.8D-11, 2.9D-15, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.828934 1 O s 9 -1.467752 1 O pz 2 -1.087646 1 O s 15 -0.606038 1 O dzz - 5 0.548034 1 O pz 19 -0.524450 3 H s - 17 -0.524450 2 H s 16 -0.517939 2 H s + 5 0.548034 1 O pz 17 -0.524450 2 H s + 19 -0.524450 3 H s 16 -0.517939 2 H s 18 -0.517939 3 H s 10 -0.356385 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.025930D+00 - MO Center= 2.3D-10, 1.7D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 2.3D-10, -1.9D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.013267 1 O dxx 15 -0.570539 1 O dzz 13 -0.386736 1 O dyy 6 -0.151959 1 O s Vector 15 Occ=0.000000D+00 E= 2.039598D+00 - MO Center= 4.5D-11, -3.1D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 4.5D-11, 2.7D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730383 1 O dyz @@ -10403,13 +10410,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.242806883412 0.000000000000 -0.000000022436 - 0.000000000000 6.743902780530 0.000000000000 - -0.000000022436 0.000000000000 2.501095897118 + 4.242806883350 0.000000000000 -0.000000022436 + 0.000000000000 6.743902780468 0.000000000000 + -0.000000022436 0.000000000000 2.501095897117 Mulliken analysis of the total density -------------------------------------- @@ -10425,17 +10432,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.083918 0.000000 -0.401632 2 2 0 0 -4.215048 0.000000 2.481677 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.451414 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.644185 0.000000 3.808438 NWChem Property Module @@ -10448,7 +10455,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0839183534 A.U. DMX -0.0000000008 DMXEFC 0.0000000000 @@ -10480,8 +10487,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -10495,7 +10502,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 6.0s + Forming initial guess at 10.8s Loading old vectors from job with title : @@ -10503,7 +10510,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 6.0s + Starting SCF solution at 10.8s @@ -10518,63 +10525,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9834406805 1.06D-01 5.47D-02 5.5 - 2 -75.9844637838 8.06D-03 4.67D-03 5.6 - 3 -75.9844741220 3.02D-05 2.18D-05 5.6 - 4 -75.9844741221 7.67D-08 5.36D-08 5.6 + 1 -75.9834406805 1.06D-01 5.47D-02 10.8 + 2 -75.9844637838 8.06D-03 4.67D-03 10.8 + 3 -75.9844741220 3.02D-05 2.18D-05 10.9 + 4 -75.9844741221 7.67D-08 5.36D-08 11.0 Final RHF results ------------------ Total SCF energy = -75.984474122137 - One-electron energy = -122.563120798561 - Two-electron energy = 37.589120772896 - Nuclear repulsion energy = 8.989525903528 + One-electron energy = -122.563120798621 + Two-electron energy = 37.589120772924 + Nuclear repulsion energy = 8.989525903561 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5791 - 2 -1.3515 - 3 -0.6343 - 4 -0.6218 - 5 -0.5058 - 6 0.1928 - 7 0.2909 - 8 0.9462 - 9 1.1154 - 10 1.1610 - 11 1.1692 - 12 1.3505 - 13 1.4999 - 14 2.0078 - 15 2.0424 + 1 -20.5791 + 2 -1.3515 + 3 -0.6343 + 4 -0.6218 + 5 -0.5058 + 6 0.1928 + 7 0.2909 + 8 0.9462 + 9 1.1154 + 10 1.1610 + 11 1.1692 + 12 1.3505 + 13 1.4999 + 14 2.0078 + 15 2.0424 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.351524D+00 - MO Center= 1.4D-09, -8.9D-15, -8.8D-02, r^2= 5.0D-01 + MO Center= 1.4D-09, 1.0D-14, -8.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469055 1 O s 6 0.439083 1 O s 1 -0.206720 1 O s Vector 3 Occ=2.000000D+00 E=-6.342702D-01 - MO Center= 4.1D-09, -1.3D-14, -1.1D-01, r^2= 7.8D-01 + MO Center= 4.1D-09, 1.5D-14, -1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.524334 1 O px 7 0.337301 1 O px - 18 0.211353 3 H s 16 -0.211353 2 H s - 19 0.157415 3 H s 17 -0.157415 2 H s + 16 -0.211353 2 H s 18 0.211353 3 H s + 17 -0.157415 2 H s 19 0.157415 3 H s Vector 4 Occ=2.000000D+00 E=-6.217578D-01 - MO Center= -6.9D-09, -2.5D-15, 1.4D-01, r^2= 7.5D-01 + MO Center= -6.9D-09, 3.7D-15, 1.4D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.513185 1 O pz 6 0.376886 1 O s @@ -10582,13 +10589,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.169312 2 H s 18 -0.169312 3 H s Vector 5 Occ=2.000000D+00 E=-5.057639D-01 - MO Center= 3.3D-10, 6.2D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 3.3D-10, -7.3D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643553 1 O py 8 0.507017 1 O py Vector 6 Occ=0.000000D+00 E= 1.927676D-01 - MO Center= -9.8D-09, -2.6D-15, -8.5D-01, r^2= 2.2D+00 + MO Center= -9.8D-09, 2.8D-15, -8.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.252481 1 O s 17 -0.958175 2 H s @@ -10596,14 +10603,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.266809 1 O pz Vector 7 Occ=0.000000D+00 E= 2.909309D-01 - MO Center= 1.1D-08, -6.3D-16, -7.2D-01, r^2= 2.4D+00 + MO Center= 1.1D-08, 7.2D-16, -7.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.452554 3 H s 17 -1.452554 2 H s + 17 -1.452554 2 H s 19 1.452554 3 H s 7 -0.744856 1 O px 3 -0.340468 1 O px Vector 8 Occ=0.000000D+00 E= 9.462459D-01 - MO Center= -1.4D-08, -3.2D-16, -3.0D-01, r^2= 1.6D+00 + MO Center= -1.4D-08, 4.7D-16, -3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.826220 2 H s 18 -0.826220 3 H s @@ -10611,57 +10618,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.416132 1 O px 12 0.306445 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.115372D+00 - MO Center= -3.7D-09, -1.2D-13, 4.7D-01, r^2= 1.5D+00 + MO Center= -3.7D-09, 1.5D-13, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.236552 1 O s 2 -1.155199 1 O s 9 0.542076 1 O pz 5 -0.441934 1 O pz 13 -0.434571 1 O dyy 17 -0.422291 2 H s 19 -0.422291 3 H s 10 -0.372314 1 O dxx - 15 -0.366554 1 O dzz 18 0.301992 3 H s + 15 -0.366554 1 O dzz 16 0.301992 2 H s Vector 10 Occ=0.000000D+00 E= 1.160955D+00 - MO Center= 2.4D-10, -5.7D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= 2.4D-10, 7.0D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037967 1 O py 4 -0.960131 1 O py Vector 11 Occ=0.000000D+00 E= 1.169166D+00 - MO Center= 7.0D-09, 1.3D-13, -3.8D-01, r^2= 1.1D+00 + MO Center= 7.0D-09, -1.6D-13, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.773307 1 O pz 18 0.683139 3 H s - 16 0.683139 2 H s 17 -0.556975 2 H s + 5 0.773307 1 O pz 16 0.683139 2 H s + 18 0.683139 3 H s 17 -0.556975 2 H s 19 -0.556975 3 H s 6 0.432610 1 O s 9 -0.370666 1 O pz 2 -0.285521 1 O s 13 -0.187713 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.350524D+00 - MO Center= 6.5D-09, 4.4D-16, 6.6D-02, r^2= 1.4D+00 + MO Center= 6.5D-09, -5.7D-16, 6.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.413262 1 O px 3 -1.014155 1 O px - 19 -0.922258 3 H s 17 0.922258 2 H s + 17 0.922258 2 H s 19 -0.922258 3 H s Vector 13 Occ=0.000000D+00 E= 1.499918D+00 - MO Center= -2.7D-10, -1.8D-15, -1.6D-01, r^2= 1.3D+00 + MO Center= -2.7D-10, 2.0D-15, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.967071 1 O s 9 -1.439788 1 O pz 2 -1.123948 1 O s 15 -0.585926 1 O dzz - 16 -0.551949 2 H s 18 -0.551949 3 H s - 19 -0.549524 3 H s 17 -0.549524 2 H s + 16 -0.551949 2 H s 17 -0.549524 2 H s + 18 -0.551949 3 H s 19 -0.549524 3 H s 5 0.497419 1 O pz 10 -0.425894 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.007762D+00 - MO Center= 2.0D-10, 1.3D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 2.0D-10, -1.6D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.983356 1 O dxx 15 -0.685920 1 O dzz 13 -0.253609 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.042392D+00 - MO Center= -1.1D-10, -3.0D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.1D-10, 3.8D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730425 1 O dyz @@ -10669,12 +10676,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.798174361578 0.000000000000 -0.000000018050 - 0.000000000000 6.559679499373 0.000000000000 + 3.798174361530 0.000000000000 -0.000000018050 + 0.000000000000 6.559679499325 0.000000000000 -0.000000018050 0.000000000000 2.761505137795 Mulliken analysis of the total density @@ -10691,17 +10698,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.050107 0.000000 -0.328608 2 2 0 0 -4.007515 0.000000 2.740064 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.426820 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.798659 0.000000 3.405684 NWChem Property Module @@ -10714,7 +10721,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0501065771 A.U. DMX -0.0000000008 DMXEFC 0.0000000000 @@ -10723,12 +10730,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0501065771 A.U. - Dipole moment 2.6691248580 Debye(s) + Dipole moment 2.6691248579 Debye(s) DMX -0.0000000020 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6691248580 DMZEFC 0.0000000000 + DMZ -2.6691248579 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6691248580 DEBYE(S) + Total dipole 2.6691248579 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -10746,8 +10753,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -10761,7 +10768,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 6.1s + Forming initial guess at 11.1s Loading old vectors from job with title : @@ -10769,7 +10776,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 6.1s + Starting SCF solution at 11.1s @@ -10784,62 +10791,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9941993065 9.79D-02 5.38D-02 5.7 - 2 -75.9950304200 6.56D-03 3.83D-03 5.7 - 3 -75.9950369394 2.15D-05 1.13D-05 5.7 - 4 -75.9950369395 5.82D-08 3.84D-08 5.8 + 1 -75.9941993065 9.79D-02 5.38D-02 11.1 + 2 -75.9950304200 6.56D-03 3.83D-03 11.1 + 3 -75.9950369394 2.15D-05 1.13D-05 11.2 + 4 -75.9950369395 5.82D-08 3.84D-08 11.3 Final RHF results ------------------ Total SCF energy = -75.995036939470 - One-electron energy = -122.783490132082 - Two-electron energy = 37.694525603060 - Nuclear repulsion energy = 9.093927589552 + One-electron energy = -122.783490132128 + Two-electron energy = 37.694525603081 + Nuclear repulsion energy = 9.093927589577 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5740 - 2 -1.3526 - 3 -0.6542 - 4 -0.6118 - 5 -0.5046 - 6 0.1993 - 7 0.2964 - 8 0.9545 - 9 1.1219 - 10 1.1624 - 11 1.1929 - 12 1.3591 - 13 1.5031 - 14 1.9943 - 15 2.0463 + 1 -20.5740 + 2 -1.3526 + 3 -0.6542 + 4 -0.6118 + 5 -0.5046 + 6 0.1993 + 7 0.2964 + 8 0.9545 + 9 1.1219 + 10 1.1624 + 11 1.1929 + 12 1.3591 + 13 1.5031 + 14 1.9943 + 15 2.0463 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.352626D+00 - MO Center= 1.2D-09, -9.1D-15, -8.3D-02, r^2= 5.0D-01 + MO Center= 1.2D-09, 1.1D-14, -8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470672 1 O s 6 0.436315 1 O s 1 -0.207246 1 O s Vector 3 Occ=2.000000D+00 E=-6.541619D-01 - MO Center= -4.1D-10, -1.3D-14, -1.1D-01, r^2= 7.8D-01 + MO Center= -4.1D-10, 1.5D-14, -1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.519624 1 O px 7 0.328247 1 O px - 18 0.217637 3 H s 16 -0.217637 2 H s + 16 -0.217637 2 H s 18 0.217637 3 H s Vector 4 Occ=2.000000D+00 E=-6.118022D-01 - MO Center= -1.9D-09, -2.2D-15, 1.5D-01, r^2= 7.3D-01 + MO Center= -1.9D-09, 3.3D-15, 1.5D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.525055 1 O pz 6 0.366415 1 O s @@ -10847,13 +10854,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.161324 2 H s 18 -0.161324 3 H s Vector 5 Occ=2.000000D+00 E=-5.045996D-01 - MO Center= 2.6D-10, 6.2D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 2.6D-10, -7.3D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642548 1 O py 8 0.508122 1 O py Vector 6 Occ=0.000000D+00 E= 1.993126D-01 - MO Center= -7.9D-09, -3.1D-15, -8.2D-01, r^2= 2.3D+00 + MO Center= -7.9D-09, 3.3D-15, -8.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.307278 1 O s 17 -0.986502 2 H s @@ -10861,14 +10868,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.252046 1 O pz Vector 7 Occ=0.000000D+00 E= 2.963838D-01 - MO Center= 8.7D-09, -6.0D-16, -7.0D-01, r^2= 2.4D+00 + MO Center= 8.7D-09, 6.8D-16, -7.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.442079 3 H s 17 -1.442079 2 H s + 17 -1.442079 2 H s 19 1.442079 3 H s 7 -0.769639 1 O px 3 -0.338681 1 O px Vector 8 Occ=0.000000D+00 E= 9.544739D-01 - MO Center= -1.1D-08, -4.4D-16, -2.3D-01, r^2= 1.5D+00 + MO Center= -1.1D-08, 5.5D-16, -2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.824568 2 H s 18 -0.824568 3 H s @@ -10876,56 +10883,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.485936 1 O px 12 0.304964 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.121894D+00 - MO Center= -2.7D-09, -1.3D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= -2.7D-09, 1.6D-13, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.114835 1 O s 2 -1.092129 1 O s 9 0.618509 1 O pz 5 -0.532822 1 O pz 13 -0.408011 1 O dyy 17 -0.369702 2 H s 19 -0.369702 3 H s 15 -0.366708 1 O dzz - 10 -0.350511 1 O dxx 18 0.257608 3 H s + 10 -0.350511 1 O dxx 16 0.257608 2 H s Vector 10 Occ=0.000000D+00 E= 1.162382D+00 - MO Center= 1.8D-10, 8.7D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.8D-10, -1.1D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037482 1 O py 4 -0.960797 1 O py Vector 11 Occ=0.000000D+00 E= 1.192883D+00 - MO Center= 3.5D-09, 2.8D-15, -4.2D-01, r^2= 1.1D+00 + MO Center= 3.5D-09, -4.0D-15, -4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.732110 1 O pz 18 0.707123 3 H s - 16 0.707123 2 H s 6 0.698682 1 O s + 5 0.732110 1 O pz 16 0.707123 2 H s + 18 0.707123 3 H s 6 0.698682 1 O s 17 -0.602117 2 H s 19 -0.602117 3 H s 2 -0.427354 1 O s 9 -0.343653 1 O pz 13 -0.244551 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.359125D+00 - MO Center= 6.6D-09, 3.6D-16, 5.5D-02, r^2= 1.4D+00 + MO Center= 6.6D-09, -3.5D-16, 5.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.437300 1 O px 3 -1.020644 1 O px - 19 -0.927038 3 H s 17 0.927038 2 H s + 17 0.927038 2 H s 19 -0.927038 3 H s Vector 13 Occ=0.000000D+00 E= 1.503144D+00 - MO Center= -3.3D-10, 2.3D-15, -2.2D-01, r^2= 1.3D+00 + MO Center= -3.3D-10, -3.0D-15, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.113044 1 O s 9 -1.401932 1 O pz - 2 -1.170500 1 O s 19 -0.584724 3 H s - 17 -0.584724 2 H s 16 -0.562634 2 H s + 2 -1.170500 1 O s 17 -0.584724 2 H s + 19 -0.584724 3 H s 16 -0.562634 2 H s 18 -0.562634 3 H s 15 -0.539560 1 O dzz 10 -0.507304 1 O dxx 5 0.464719 1 O pz Vector 14 Occ=0.000000D+00 E= 1.994298D+00 - MO Center= 1.5D-10, 6.4D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.5D-10, -7.3D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921372 1 O dxx 15 -0.800106 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.046312D+00 - MO Center= -5.2D-10, -3.1D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -5.2D-10, 3.1D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730493 1 O dyz @@ -10933,12 +10940,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.378146975190 0.000000000000 -0.000000013800 - 0.000000000000 6.412955079449 0.000000000000 + 3.378146975154 0.000000000000 -0.000000013800 + 0.000000000000 6.412955079414 0.000000000000 -0.000000013800 0.000000000000 3.034808104260 Mulliken analysis of the total density @@ -10955,17 +10962,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.012821 0.000000 -0.255584 2 2 0 0 -3.796295 0.000000 3.011245 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.404357 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.951631 0.000000 3.025989 NWChem Property Module @@ -10978,7 +10985,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0128208180 A.U. DMX -0.0000000007 DMXEFC 0.0000000000 @@ -11010,8 +11017,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -11025,7 +11032,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 6.3s + Forming initial guess at 11.3s Loading old vectors from job with title : @@ -11033,7 +11040,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 6.3s + Starting SCF solution at 11.3s @@ -11048,62 +11055,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0021852587 9.06D-02 4.88D-02 5.8 - 2 -76.0028657530 5.62D-03 3.22D-03 5.8 - 3 -76.0028702399 2.55D-05 1.08D-05 5.9 - 4 -76.0028702400 8.50D-08 5.61D-08 5.9 + 1 -76.0021852587 9.06D-02 4.88D-02 11.3 + 2 -76.0028657530 5.62D-03 3.22D-03 11.4 + 3 -76.0028702399 2.55D-05 1.08D-05 11.5 + 4 -76.0028702400 8.50D-08 5.61D-08 11.6 Final RHF results ------------------ - Total SCF energy = -76.002870239971 - One-electron energy = -122.965156698576 - Two-electron energy = 37.783499378128 - Nuclear repulsion energy = 9.178787080477 + Total SCF energy = -76.002870239970 + One-electron energy = -122.965156698607 + Two-electron energy = 37.783499378142 + Nuclear repulsion energy = 9.178787080495 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5691 - 2 -1.3524 - 3 -0.6734 - 4 -0.6010 - 5 -0.5032 - 6 0.2048 - 7 0.3008 - 8 0.9690 - 9 1.1273 - 10 1.1639 - 11 1.2052 - 12 1.3673 - 13 1.4916 - 14 1.9902 - 15 2.0472 + 1 -20.5691 + 2 -1.3524 + 3 -0.6734 + 4 -0.6010 + 5 -0.5032 + 6 0.2048 + 7 0.3008 + 8 0.9690 + 9 1.1273 + 10 1.1639 + 11 1.2052 + 12 1.3673 + 13 1.4916 + 14 1.9902 + 15 2.0472 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.352437D+00 - MO Center= 9.9D-10, -9.2D-15, -7.7D-02, r^2= 5.0D-01 + MO Center= 9.9D-10, 1.1D-14, -7.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472313 1 O s 6 0.434470 1 O s 1 -0.207848 1 O s Vector 3 Occ=2.000000D+00 E=-6.733520D-01 - MO Center= -8.1D-10, -1.2D-14, -1.1D-01, r^2= 7.7D-01 + MO Center= -8.1D-10, 1.4D-14, -1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.515859 1 O px 7 0.320126 1 O px - 18 0.222870 3 H s 16 -0.222870 2 H s + 16 -0.222870 2 H s 18 0.222870 3 H s Vector 4 Occ=2.000000D+00 E=-6.010093D-01 - MO Center= -9.0D-10, -1.8D-15, 1.7D-01, r^2= 7.1D-01 + MO Center= -9.0D-10, 2.9D-15, 1.7D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.535605 1 O pz 9 0.374135 1 O pz @@ -11111,13 +11118,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.154466 2 H s 18 -0.154466 3 H s Vector 5 Occ=2.000000D+00 E=-5.031651D-01 - MO Center= 1.9D-10, 6.1D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 1.9D-10, -7.3D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641592 1 O py 8 0.509189 1 O py Vector 6 Occ=0.000000D+00 E= 2.047735D-01 - MO Center= -5.9D-09, -3.6D-15, -7.8D-01, r^2= 2.4D+00 + MO Center= -5.9D-09, 3.8D-15, -7.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.355338 1 O s 17 -1.010933 2 H s @@ -11125,14 +11132,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.238902 1 O pz Vector 7 Occ=0.000000D+00 E= 3.007784D-01 - MO Center= 6.5D-09, -5.8D-16, -6.8D-01, r^2= 2.5D+00 + MO Center= 6.5D-09, 6.6D-16, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.433537 3 H s 17 -1.433537 2 H s + 17 -1.433537 2 H s 19 1.433537 3 H s 7 -0.792207 1 O px 3 -0.335666 1 O px Vector 8 Occ=0.000000D+00 E= 9.690075D-01 - MO Center= -8.0D-09, -5.5D-16, -1.6D-01, r^2= 1.5D+00 + MO Center= -8.0D-09, 6.8D-16, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.825860 2 H s 18 -0.825860 3 H s @@ -11140,56 +11147,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.556506 1 O px 12 0.308304 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.127256D+00 - MO Center= -2.0D-09, -1.3D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= -2.0D-09, 1.6D-13, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.999207 1 O s 2 -1.038443 1 O s 9 0.676998 1 O pz 5 -0.576594 1 O pz 13 -0.390255 1 O dyy 15 -0.358264 1 O dzz 17 -0.350339 2 H s 19 -0.350339 3 H s - 10 -0.325890 1 O dxx 18 0.259937 3 H s + 10 -0.325890 1 O dxx 16 0.259937 2 H s Vector 10 Occ=0.000000D+00 E= 1.163884D+00 - MO Center= 1.3D-10, 9.6D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.3D-10, -1.1D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037020 1 O py 4 -0.961431 1 O py Vector 11 Occ=0.000000D+00 E= 1.205175D+00 - MO Center= 1.9D-09, -5.0D-15, -4.1D-01, r^2= 1.1D+00 + MO Center= 1.9D-09, 5.2D-15, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.730918 3 H s 16 0.730918 2 H s + 16 0.730918 2 H s 18 0.730918 3 H s 6 0.704376 1 O s 5 0.700265 1 O pz 17 -0.602473 2 H s 19 -0.602473 3 H s 2 -0.447275 1 O s 9 -0.304026 1 O pz 13 -0.258370 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.367283D+00 - MO Center= 5.6D-09, 3.6D-16, 4.7D-02, r^2= 1.4D+00 + MO Center= 5.6D-09, -4.8D-16, 4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.463055 1 O px 3 -1.026899 1 O px - 19 -0.931167 3 H s 17 0.931167 2 H s + 17 0.931167 2 H s 19 -0.931167 3 H s Vector 13 Occ=0.000000D+00 E= 1.491592D+00 - MO Center= -2.2D-10, 1.1D-14, -2.8D-01, r^2= 1.3D+00 + MO Center= -2.2D-10, -1.3D-14, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.272944 1 O s 9 -1.352175 1 O pz - 2 -1.234840 1 O s 19 -0.635524 3 H s - 17 -0.635524 2 H s 10 -0.582535 1 O dxx + 2 -1.234840 1 O s 17 -0.635524 2 H s + 19 -0.635524 3 H s 10 -0.582535 1 O dxx 16 -0.536998 2 H s 18 -0.536998 3 H s 15 -0.480295 1 O dzz 5 0.454897 1 O pz Vector 14 Occ=0.000000D+00 E= 1.990229D+00 - MO Center= 1.0D-10, -4.4D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.0D-10, 5.0D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.896482 1 O dzz 10 -0.830077 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.047232D+00 - MO Center= -9.7D-10, 1.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -9.7D-10, -1.5D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -11201,8 +11208,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.982724724246 0.000000000000 -0.000000009687 - 0.000000000000 6.303729520758 0.000000000000 + 2.982724724222 0.000000000000 -0.000000009687 + 0.000000000000 6.303729520734 0.000000000000 -0.000000009687 0.000000000000 3.321004796512 Mulliken analysis of the total density @@ -11219,17 +11226,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.973003 0.000000 -0.182560 2 2 0 0 -3.583734 0.000000 3.295220 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.385216 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.101878 0.000000 2.669353 NWChem Property Module @@ -11274,8 +11281,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -11289,7 +11296,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 6.4s + Forming initial guess at 11.6s Loading old vectors from job with title : @@ -11297,7 +11304,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 6.4s + Starting SCF solution at 11.6s @@ -11312,75 +11319,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0074029508 8.49D-02 4.38D-02 5.9 - 2 -76.0079701643 5.18D-03 2.81D-03 6.0 - 3 -76.0079736661 2.26D-05 9.74D-06 6.0 - 4 -76.0079736661 7.62D-08 5.08D-08 6.1 + 1 -76.0074029508 8.49D-02 4.38D-02 11.6 + 2 -76.0079701643 5.18D-03 2.81D-03 11.7 + 3 -76.0079736661 2.26D-05 9.74D-06 11.7 + 4 -76.0079736661 7.62D-08 5.08D-08 11.8 Final RHF results ------------------ - Total SCF energy = -76.007973666102 - One-electron energy = -123.103751737112 - Two-electron energy = 37.854442670159 - Nuclear repulsion energy = 9.241335400851 + Total SCF energy = -76.007973666101 + One-electron energy = -123.103751737129 + Two-electron energy = 37.854442670167 + Nuclear repulsion energy = 9.241335400861 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5644 - 2 -1.3509 - 3 -0.6912 - 4 -0.5894 - 5 -0.5014 - 6 0.2090 - 7 0.3040 - 8 0.9897 - 9 1.1318 - 10 1.1655 - 11 1.2041 - 12 1.3749 - 13 1.4687 - 14 1.9969 - 15 2.0402 + 1 -20.5644 + 2 -1.3509 + 3 -0.6912 + 4 -0.5894 + 5 -0.5014 + 6 0.2090 + 7 0.3040 + 8 0.9897 + 9 1.1318 + 10 1.1655 + 11 1.2041 + 12 1.3749 + 13 1.4687 + 14 1.9969 + 15 2.0402 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.350924D+00 - MO Center= 6.5D-10, -9.3D-15, -7.1D-02, r^2= 5.0D-01 + MO Center= 6.5D-10, 1.1D-14, -7.1D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473846 1 O s 6 0.433825 1 O s 1 -0.208504 1 O s Vector 3 Occ=2.000000D+00 E=-6.912190D-01 - MO Center= -6.4D-10, -1.2D-14, -1.1D-01, r^2= 7.7D-01 + MO Center= -6.4D-10, 1.4D-14, -1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.512777 1 O px 7 0.312916 1 O px - 18 0.227239 3 H s 16 -0.227239 2 H s + 16 -0.227239 2 H s 18 0.227239 3 H s Vector 4 Occ=2.000000D+00 E=-5.894256D-01 - MO Center= -4.3D-10, -1.3D-15, 1.7D-01, r^2= 7.0D-01 + MO Center= -4.3D-10, 2.4D-15, 1.7D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.545093 1 O pz 9 0.386484 1 O pz 6 0.344102 1 O s 2 0.177561 1 O s Vector 5 Occ=2.000000D+00 E=-5.014337D-01 - MO Center= 1.2D-10, 6.1D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 1.2D-10, -7.2D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640662 1 O py 8 0.510240 1 O py Vector 6 Occ=0.000000D+00 E= 2.090489D-01 - MO Center= -3.7D-09, -4.0D-15, -7.3D-01, r^2= 2.4D+00 + MO Center= -3.7D-09, 4.4D-15, -7.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.395635 1 O s 17 -1.030934 2 H s @@ -11388,14 +11395,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.227205 1 O pz Vector 7 Occ=0.000000D+00 E= 3.040392D-01 - MO Center= 4.1D-09, -5.5D-16, -6.6D-01, r^2= 2.6D+00 + MO Center= 4.1D-09, 6.4D-16, -6.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.425665 3 H s 17 -1.425665 2 H s + 17 -1.425665 2 H s 19 1.425665 3 H s 7 -0.812845 1 O px 3 -0.331885 1 O px Vector 8 Occ=0.000000D+00 E= 9.896963D-01 - MO Center= -5.3D-09, -7.7D-16, -9.8D-02, r^2= 1.5D+00 + MO Center= -5.3D-09, 8.8D-16, -9.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.829668 2 H s 18 -0.829668 3 H s @@ -11403,57 +11410,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.513941 3 H s 12 0.317658 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.131778D+00 - MO Center= -1.4D-09, -1.2D-13, 5.1D-01, r^2= 1.3D+00 + MO Center= -1.4D-09, 1.5D-13, 5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.883111 1 O s 2 -0.991589 1 O s 9 0.726420 1 O pz 5 -0.590664 1 O pz 13 -0.379448 1 O dyy 17 -0.353889 2 H s 19 -0.353889 3 H s 15 -0.347192 1 O dzz - 18 0.298335 3 H s 16 0.298335 2 H s + 16 0.298335 2 H s 18 0.298335 3 H s Vector 10 Occ=0.000000D+00 E= 1.165466D+00 - MO Center= 7.7D-11, 8.2D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 7.7D-11, -9.7D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036567 1 O py 4 -0.962047 1 O py Vector 11 Occ=0.000000D+00 E= 1.204117D+00 - MO Center= 1.6D-09, -2.6D-15, -3.6D-01, r^2= 1.1D+00 + MO Center= 1.6D-09, 1.9D-15, -3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.756739 3 H s 16 0.756739 2 H s + 16 0.756739 2 H s 18 0.756739 3 H s 5 0.674910 1 O pz 17 -0.559855 2 H s 19 -0.559855 3 H s 6 0.474538 1 O s 2 -0.360038 1 O s 9 -0.251220 1 O pz 13 -0.234043 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.374879D+00 - MO Center= 3.5D-09, 2.2D-16, 4.3D-02, r^2= 1.4D+00 + MO Center= 3.5D-09, -3.1D-16, 4.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.491247 1 O px 3 -1.032777 1 O px - 19 -0.934059 3 H s 17 0.934059 2 H s + 17 0.934059 2 H s 19 -0.934059 3 H s Vector 13 Occ=0.000000D+00 E= 1.468730D+00 - MO Center= 1.5D-11, 2.1D-14, -3.4D-01, r^2= 1.3D+00 + MO Center= 1.5D-11, -2.6D-14, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.439585 1 O s 2 -1.317410 1 O s - 9 -1.287641 1 O pz 19 -0.703078 3 H s - 17 -0.703078 2 H s 10 -0.631594 1 O dxx + 9 -1.287641 1 O pz 17 -0.703078 2 H s + 19 -0.703078 3 H s 10 -0.631594 1 O dxx 5 0.467155 1 O pz 16 -0.467041 2 H s 18 -0.467041 3 H s 15 -0.431471 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.996892D+00 - MO Center= 5.3D-11, -1.6D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 5.3D-11, 1.9D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.963687 1 O dzz 10 -0.723560 1 O dxx 13 -0.195481 1 O dyy 6 -0.170544 1 O s Vector 15 Occ=0.000000D+00 E= 2.040196D+00 - MO Center= -9.3D-11, 1.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -9.3D-11, -1.5D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -11465,8 +11472,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.611907608748 0.000000000000 -0.000000005710 - 0.000000000000 6.232002823298 0.000000000000 + 2.611907608734 0.000000000000 -0.000000005710 + 0.000000000000 6.232002823285 0.000000000000 -0.000000005710 0.000000000000 3.620095214551 Mulliken analysis of the total density @@ -11483,17 +11490,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.931189 0.000000 -0.109536 2 2 0 0 -3.371073 0.000000 3.591988 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.370307 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.248687 0.000000 2.335776 NWChem Property Module @@ -11538,8 +11545,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -11553,7 +11560,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 6.6s + Forming initial guess at 11.9s Loading old vectors from job with title : @@ -11561,7 +11568,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 6.6s + Starting SCF solution at 11.9s @@ -11576,75 +11583,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0099547985 8.13D-02 3.92D-02 6.1 - 2 -76.0104433601 4.96D-03 2.56D-03 6.1 - 3 -76.0104463739 1.98D-05 7.96D-06 6.1 - 4 -76.0104463739 6.17D-08 4.10D-08 6.2 + 1 -76.0099547985 8.13D-02 3.92D-02 11.9 + 2 -76.0104433601 4.96D-03 2.56D-03 11.9 + 3 -76.0104463739 1.98D-05 7.96D-06 12.0 + 4 -76.0104463739 6.17D-08 4.10D-08 12.1 Final RHF results ------------------ - Total SCF energy = -76.010446373934 - One-electron energy = -123.195998309455 - Two-electron energy = 37.906233871519 - Nuclear repulsion energy = 9.279318064001 + Total SCF energy = -76.010446373933 + One-electron energy = -123.195998309459 + Two-electron energy = 37.906233871522 + Nuclear repulsion energy = 9.279318064005 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5600 - 2 -1.3481 - 3 -0.7072 - 4 -0.5772 - 5 -0.4994 - 6 0.2120 - 7 0.3062 - 8 1.0163 - 9 1.1344 - 10 1.1671 - 11 1.1893 - 12 1.3819 - 13 1.4429 - 14 2.0116 - 15 2.0336 + 1 -20.5600 + 2 -1.3481 + 3 -0.7072 + 4 -0.5772 + 5 -0.4994 + 6 0.2120 + 7 0.3062 + 8 1.0163 + 9 1.1344 + 10 1.1671 + 11 1.1893 + 12 1.3819 + 13 1.4429 + 14 2.0116 + 15 2.0336 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.348067D+00 - MO Center= 2.4D-10, -9.5D-15, -6.3D-02, r^2= 5.0D-01 + MO Center= 2.4D-10, 1.1D-14, -6.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475182 1 O s 6 0.434498 1 O s 1 -0.209189 1 O s Vector 3 Occ=2.000000D+00 E=-7.071757D-01 - MO Center= -2.5D-10, -1.2D-14, -1.0D-01, r^2= 7.6D-01 + MO Center= -2.5D-10, 1.4D-14, -1.0D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.510137 1 O px 7 0.306637 1 O px - 18 0.230879 3 H s 16 -0.230879 2 H s + 16 -0.230879 2 H s 18 0.230879 3 H s Vector 4 Occ=2.000000D+00 E=-5.771507D-01 - MO Center= -1.2D-10, -6.1D-16, 1.8D-01, r^2= 6.9D-01 + MO Center= -1.2D-10, 1.6D-15, 1.8D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.553726 1 O pz 9 0.398727 1 O pz 6 0.331896 1 O s 2 0.168418 1 O s Vector 5 Occ=2.000000D+00 E=-4.993741D-01 - MO Center= 4.1D-11, 6.0D-14, 9.7D-02, r^2= 6.0D-01 + MO Center= 4.1D-11, -7.1D-14, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639735 1 O py 8 0.511298 1 O py Vector 6 Occ=0.000000D+00 E= 2.120405D-01 - MO Center= -1.3D-09, -4.4D-15, -6.8D-01, r^2= 2.5D+00 + MO Center= -1.3D-09, 4.8D-15, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.427380 1 O s 17 -1.045996 2 H s @@ -11652,14 +11659,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.216729 1 O pz Vector 7 Occ=0.000000D+00 E= 3.061860D-01 - MO Center= 1.5D-09, -5.1D-16, -6.3D-01, r^2= 2.7D+00 + MO Center= 1.5D-09, 5.7D-16, -6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.417602 3 H s 17 -1.417602 2 H s + 17 -1.417602 2 H s 19 1.417602 3 H s 7 -0.831834 1 O px 3 -0.327753 1 O px Vector 8 Occ=0.000000D+00 E= 1.016304D+00 - MO Center= -2.1D-09, -7.9D-16, -4.5D-02, r^2= 1.4D+00 + MO Center= -2.1D-09, 1.0D-15, -4.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.835677 2 H s 18 -0.835677 3 H s @@ -11667,56 +11674,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.448817 3 H s 12 0.333900 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.134368D+00 - MO Center= -6.2D-10, -9.0D-14, 4.0D-01, r^2= 1.4D+00 + MO Center= -6.2D-10, 1.1D-13, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.730321 1 O s 2 -0.942884 1 O s 9 0.761329 1 O pz 5 -0.550185 1 O pz - 18 0.405973 3 H s 16 0.405973 2 H s + 16 0.405973 2 H s 18 0.405973 3 H s 17 -0.392919 2 H s 19 -0.392919 3 H s 13 -0.376901 1 O dyy 15 -0.332354 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.167144D+00 - MO Center= 2.5D-11, 2.0D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 2.5D-11, -2.2D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036111 1 O py 4 -0.962661 1 O py Vector 11 Occ=0.000000D+00 E= 1.189299D+00 - MO Center= 1.1D-09, 2.6D-14, -2.4D-01, r^2= 1.1D+00 + MO Center= 1.1D-09, -3.5D-14, -2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.749004 3 H s 16 0.749004 2 H s + 16 0.749004 2 H s 18 0.749004 3 H s 5 0.686412 1 O pz 17 -0.458589 2 H s 19 -0.458589 3 H s 9 -0.246561 1 O pz 10 0.187744 1 O dxx 13 -0.155181 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.381851D+00 - MO Center= 9.1D-10, 7.1D-17, 4.3D-02, r^2= 1.4D+00 + MO Center= 9.1D-10, -3.3D-16, 4.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.523098 1 O px 3 -1.038043 1 O px - 19 -0.935119 3 H s 17 0.935119 2 H s + 17 0.935119 2 H s 19 -0.935119 3 H s Vector 13 Occ=0.000000D+00 E= 1.442896D+00 - MO Center= 2.2D-10, 3.0D-14, -3.8D-01, r^2= 1.3D+00 + MO Center= 2.2D-10, -3.6D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.584534 1 O s 2 -1.404846 1 O s - 9 -1.205587 1 O pz 19 -0.777939 3 H s - 17 -0.777939 2 H s 10 -0.646933 1 O dxx + 9 -1.205587 1 O pz 17 -0.777939 2 H s + 19 -0.777939 3 H s 10 -0.646933 1 O dxx 5 0.490762 1 O pz 15 -0.407158 1 O dzz 16 -0.360343 2 H s 18 -0.360343 3 H s Vector 14 Occ=0.000000D+00 E= 2.011558D+00 - MO Center= 1.6D-11, -2.6D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.6D-11, 3.1D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001556 1 O dzz 10 -0.615897 1 O dxx 13 -0.326034 1 O dyy 6 -0.224600 1 O s Vector 15 Occ=0.000000D+00 E= 2.033615D+00 - MO Center= -8.1D-12, 1.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -8.1D-12, -1.5D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -11728,8 +11735,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.265695628694 0.000000000000 -0.000000001869 - 0.000000000000 6.197774987071 0.000000000000 + 2.265695628690 0.000000000000 -0.000000001869 + 0.000000000000 6.197774987067 0.000000000000 -0.000000001869 0.000000000000 3.932079358377 Mulliken analysis of the total density @@ -11746,17 +11753,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.887586 0.000000 -0.036512 2 2 0 0 -3.158617 0.000000 3.901550 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.360287 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.391637 0.000000 2.025258 NWChem Property Module @@ -11801,8 +11808,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -11816,7 +11823,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 6.7s + Forming initial guess at 12.2s Loading old vectors from job with title : @@ -11824,7 +11831,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 6.7s + Starting SCF solution at 12.2s @@ -11839,147 +11846,147 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0100100800 7.99D-02 3.35D-02 6.2 - 2 -76.0104525546 4.44D-03 2.33D-03 6.2 - 3 -76.0104549384 1.64D-05 6.02D-06 6.3 - 4 -76.0104549384 5.23D-08 3.53D-08 6.3 + 1 -76.0100100800 7.99D-02 3.35D-02 12.1 + 2 -76.0104525546 4.44D-03 2.33D-03 12.2 + 3 -76.0104549384 1.64D-05 6.02D-06 12.3 + 4 -76.0104549384 5.23D-08 3.53D-08 12.4 Final RHF results ------------------ Total SCF energy = -76.010454938424 - One-electron energy = -123.239893500557 - Two-electron energy = 37.938306826864 - Nuclear repulsion energy = 9.291131735269 + One-electron energy = -123.239893500552 + Two-electron energy = 37.938306826862 + Nuclear repulsion energy = 9.291131735266 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5558 - 2 -1.3439 - 3 -0.7207 - 4 -0.5643 - 5 -0.4969 - 6 0.2136 - 7 0.3073 - 8 1.0484 - 9 1.1282 - 10 1.1686 - 11 1.1689 - 12 1.3883 - 13 1.4209 - 14 2.0277 - 15 2.0300 + 1 -20.5558 + 2 -1.3439 + 3 -0.7207 + 4 -0.5643 + 5 -0.4969 + 6 0.2136 + 7 0.3073 + 8 1.0484 + 9 1.1282 + 10 1.1686 + 11 1.1689 + 12 1.3883 + 13 1.4209 + 14 2.0277 + 15 2.0300 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.343860D+00 - MO Center= -2.5D-10, -1.1D-14, -5.4D-02, r^2= 5.0D-01 + MO Center= -2.5D-10, 1.3D-14, -5.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476271 1 O s 6 0.436441 1 O s 1 -0.209872 1 O s Vector 3 Occ=2.000000D+00 E=-7.206946D-01 - MO Center= 2.7D-10, -1.2D-14, -9.7D-02, r^2= 7.6D-01 + MO Center= 2.7D-10, 1.4D-14, -9.7D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507724 1 O px 7 0.301363 1 O px 16 -0.233871 2 H s 18 0.233871 3 H s Vector 4 Occ=2.000000D+00 E=-5.643279D-01 - MO Center= 1.1D-10, 7.1D-15, 1.8D-01, r^2= 6.8D-01 + MO Center= 1.1D-10, -8.0D-15, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.561671 1 O pz 9 0.411029 1 O pz 6 0.318681 1 O s 2 0.158735 1 O s Vector 5 Occ=2.000000D+00 E=-4.969481D-01 - MO Center= -4.1D-11, 4.9D-14, 9.3D-02, r^2= 6.0D-01 + MO Center= -4.1D-11, -5.8D-14, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638788 1 O py 8 0.512386 1 O py Vector 6 Occ=0.000000D+00 E= 2.136344D-01 - MO Center= 1.4D-09, -5.1D-15, -6.2D-01, r^2= 2.6D+00 + MO Center= 1.4D-09, 5.6D-15, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.450065 1 O s 19 -1.055680 3 H s - 17 -1.055680 2 H s 9 -0.488645 1 O pz + 6 1.450065 1 O s 17 -1.055680 2 H s + 19 -1.055680 3 H s 9 -0.488645 1 O pz 5 -0.207191 1 O pz Vector 7 Occ=0.000000D+00 E= 3.073091D-01 - MO Center= -1.6D-09, -4.9D-16, -6.0D-01, r^2= 2.8D+00 + MO Center= -1.6D-09, 5.6D-16, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.408792 2 H s 19 -1.408792 3 H s 7 0.849387 1 O px 3 0.323629 1 O px Vector 8 Occ=0.000000D+00 E= 1.048386D+00 - MO Center= 3.2D-09, -1.0D-15, -3.4D-03, r^2= 1.4D+00 + MO Center= 3.2D-09, 1.3D-15, -3.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.843747 3 H s 16 -0.843747 2 H s - 7 -0.729073 1 O px 19 -0.396450 3 H s - 17 0.396450 2 H s 12 -0.357159 1 O dxz + 16 -0.843747 2 H s 18 0.843747 3 H s + 7 -0.729073 1 O px 17 0.396450 2 H s + 19 -0.396450 3 H s 12 -0.357159 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.128215D+00 - MO Center= 2.6D-10, -1.6D-14, 1.3D-03, r^2= 1.5D+00 + MO Center= 2.6D-10, 2.0D-14, 1.3D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.294901 1 O s 2 -0.795897 1 O s 9 0.700224 1 O pz 16 0.673570 2 H s - 18 0.673570 3 H s 19 -0.487255 3 H s - 17 -0.487255 2 H s 13 -0.359597 1 O dyy + 18 0.673570 3 H s 17 -0.487255 2 H s + 19 -0.487255 3 H s 13 -0.359597 1 O dyy 5 -0.319590 1 O pz 15 -0.282388 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.168634D+00 - MO Center= -1.8D-09, -2.8D-12, 1.7D-01, r^2= 1.1D+00 + MO Center= -1.8D-09, 3.5D-12, 1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.871986 1 O s 5 -0.803708 1 O pz 16 -0.558401 2 H s 18 -0.558401 3 H s 9 0.462244 1 O pz 10 -0.305675 1 O dxx - 2 -0.301693 1 O s 19 0.231832 3 H s - 17 0.231832 2 H s + 2 -0.301693 1 O s 17 0.231832 2 H s + 19 0.231832 3 H s Vector 11 Occ=0.000000D+00 E= 1.168949D+00 - MO Center= -2.5D-11, 2.8D-12, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.5D-11, -3.5D-12, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035638 1 O py 4 -0.963289 1 O py Vector 12 Occ=0.000000D+00 E= 1.388263D+00 - MO Center= -2.7D-11, 3.8D-16, 4.9D-02, r^2= 1.4D+00 + MO Center= -2.7D-11, -5.8D-16, 4.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.560611 1 O px 3 -1.042229 1 O px - 19 -0.933577 3 H s 17 0.933577 2 H s + 17 0.933577 2 H s 19 -0.933577 3 H s Vector 13 Occ=0.000000D+00 E= 1.420875D+00 - MO Center= -1.0D-09, 3.7D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= -1.0D-09, -4.4D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.676093 1 O s 2 -1.476264 1 O s 9 -1.108208 1 O pz 17 -0.841857 2 H s 19 -0.841857 3 H s 10 -0.636211 1 O dxx 5 0.508157 1 O pz 15 -0.404227 1 O dzz - 13 -0.326972 1 O dyy 18 -0.243616 3 H s + 13 -0.326972 1 O dyy 16 -0.243616 2 H s Vector 14 Occ=0.000000D+00 E= 2.027747D+00 - MO Center= -1.2D-12, 1.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.2D-12, -1.5D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.030041D+00 - MO Center= -1.5D-11, -3.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.5D-11, 4.0D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.016049 1 O dzz 10 -0.513830 1 O dxx @@ -11992,8 +11999,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.944088784086 0.000000000000 0.000000001835 - 0.000000000000 6.201046012077 0.000000000000 + 1.944088784090 0.000000000000 0.000000001835 + 0.000000000000 6.201046012080 0.000000000000 0.000000001835 0.000000000000 4.256957227990 Mulliken analysis of the total density @@ -12010,17 +12017,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.842156 0.000000 0.036512 2 2 0 0 -2.945908 0.000000 4.223905 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.355604 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.530425 0.000000 1.737800 NWChem Property Module @@ -12065,8 +12072,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -12080,7 +12087,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 6.9s + Forming initial guess at 12.4s Loading old vectors from job with title : @@ -12088,7 +12095,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 6.9s + Starting SCF solution at 12.4s @@ -12103,98 +12110,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0077742679 8.03D-02 3.65D-02 6.4 - 2 -76.0082009390 2.60D-03 1.60D-03 6.4 - 3 -76.0082019390 2.06D-06 1.22D-06 6.4 - 4 -76.0082019390 3.94D-08 1.70D-08 6.5 + 1 -76.0077742679 8.03D-02 3.65D-02 12.4 + 2 -76.0082009390 2.60D-03 1.60D-03 12.5 + 3 -76.0082019390 2.06D-06 1.22D-06 12.6 + 4 -76.0082019390 3.94D-08 1.70D-08 12.6 Final RHF results ------------------ Total SCF energy = -76.008201938953 - One-electron energy = -123.234813395297 - Two-electron energy = 37.950685947374 - Nuclear repulsion energy = 9.275925508970 + One-electron energy = -123.234813395284 + Two-electron energy = 37.950685947368 + Nuclear repulsion energy = 9.275925508962 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5518 - 2 -1.3383 - 3 -0.7313 - 4 -0.5511 - 5 -0.4941 - 6 0.2137 - 7 0.3075 - 8 1.0851 - 9 1.0986 - 10 1.1617 - 11 1.1709 - 12 1.3944 - 13 1.4041 - 14 2.0229 - 15 2.0490 + 1 -20.5518 + 2 -1.3383 + 3 -0.7313 + 4 -0.5511 + 5 -0.4941 + 6 0.2137 + 7 0.3075 + 8 1.0851 + 9 1.0986 + 10 1.1617 + 11 1.1709 + 12 1.3944 + 13 1.4041 + 14 2.0229 + 15 2.0490 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.338312D+00 - MO Center= -7.9D-10, -1.1D-14, -4.5D-02, r^2= 5.1D-01 + MO Center= -7.9D-10, 1.3D-14, -4.5D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477095 1 O s 6 0.439469 1 O s 1 -0.210525 1 O s Vector 3 Occ=2.000000D+00 E=-7.313333D-01 - MO Center= 8.5D-10, -1.2D-14, -8.9D-02, r^2= 7.7D-01 + MO Center= 8.5D-10, 1.4D-14, -8.9D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.505346 1 O px 7 0.297219 1 O px 16 -0.236244 2 H s 18 0.236244 3 H s Vector 4 Occ=2.000000D+00 E=-5.511331D-01 - MO Center= 3.0D-10, 8.6D-15, 1.8D-01, r^2= 6.7D-01 + MO Center= 3.0D-10, -9.7D-15, 1.8D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.569064 1 O pz 9 0.423471 1 O pz 6 0.304228 1 O s Vector 5 Occ=2.000000D+00 E=-4.941109D-01 - MO Center= -1.3D-10, 4.8D-14, 8.9D-02, r^2= 6.0D-01 + MO Center= -1.3D-10, -5.6D-14, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637798 1 O py 8 0.513524 1 O py Vector 6 Occ=0.000000D+00 E= 2.136961D-01 - MO Center= 4.7D-09, -5.2D-15, -5.5D-01, r^2= 2.7D+00 + MO Center= 4.7D-09, 5.8D-15, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.463460 1 O s 19 -1.059654 3 H s - 17 -1.059654 2 H s 9 -0.459346 1 O pz + 6 1.463460 1 O s 17 -1.059654 2 H s + 19 -1.059654 3 H s 9 -0.459346 1 O pz 5 -0.198247 1 O pz Vector 7 Occ=0.000000D+00 E= 3.075428D-01 - MO Center= -5.1D-09, -4.7D-16, -5.7D-01, r^2= 2.9D+00 + MO Center= -5.1D-09, 5.5D-16, -5.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.398867 2 H s 19 -1.398867 3 H s 7 0.865591 1 O px 3 0.319817 1 O px Vector 8 Occ=0.000000D+00 E= 1.085127D+00 - MO Center= 4.9D-08, -1.3D-15, 2.5D-02, r^2= 1.4D+00 + MO Center= 4.9D-08, 1.6D-15, 2.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.853845 3 H s 16 -0.853844 2 H s + 16 -0.853844 2 H s 18 0.853845 3 H s 7 -0.749776 1 O px 12 -0.386269 1 O dxz - 19 -0.362204 3 H s 17 0.362204 2 H s + 17 0.362204 2 H s 19 -0.362204 3 H s Vector 9 Occ=0.000000D+00 E= 1.098564D+00 - MO Center= -4.0D-08, 2.2D-15, -3.5D-01, r^2= 1.3D+00 + MO Center= -4.0D-08, -1.8D-15, -3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.849399 2 H s 18 0.849399 3 H s @@ -12204,7 +12211,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.177645 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.161678D+00 - MO Center= -4.3D-09, -1.5D-13, 5.2D-01, r^2= 9.6D-01 + MO Center= -4.3D-09, 1.9D-13, 5.2D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.364958 1 O s 5 -0.859255 1 O pz @@ -12214,20 +12221,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.181387 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.170920D+00 - MO Center= -7.5D-11, 1.1D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -7.5D-11, -1.4D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035136 1 O py 4 -0.963946 1 O py Vector 12 Occ=0.000000D+00 E= 1.394431D+00 - MO Center= 1.3D-08, 6.5D-16, 6.4D-02, r^2= 1.4D+00 + MO Center= 1.3D-08, -4.3D-16, 6.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.606905 1 O px 3 -1.044313 1 O px - 19 -0.928167 3 H s 17 0.928167 2 H s + 17 0.928167 2 H s 19 -0.928167 3 H s Vector 13 Occ=0.000000D+00 E= 1.404122D+00 - MO Center= -1.6D-08, 4.0D-14, -4.0D-01, r^2= 1.5D+00 + MO Center= -1.6D-08, -4.8D-14, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.716151 1 O s 2 -1.524234 1 O s @@ -12237,13 +12244,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.380398 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.022859D+00 - MO Center= -1.9D-11, 1.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.9D-11, -1.5D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.048984D+00 - MO Center= -4.7D-11, -4.0D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -4.7D-11, 4.7D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013719 1 O dzz 13 -0.538137 1 O dyy @@ -12256,8 +12263,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.647087074923 0.000000000000 0.000000005403 - 0.000000000000 6.241815898314 0.000000000000 + 1.647087074934 0.000000000000 0.000000005403 + 0.000000000000 6.241815898325 0.000000000000 0.000000005403 0.000000000000 4.594728823391 Mulliken analysis of the total density @@ -12281,10 +12288,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.794673 0.000000 0.109536 2 2 0 0 -2.731868 0.000000 4.559054 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.356523 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.664752 0.000000 1.473400 NWChem Property Module @@ -12329,8 +12336,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -12344,7 +12351,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 7.0s + Forming initial guess at 12.7s Loading old vectors from job with title : @@ -12352,7 +12359,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 7.0s + Starting SCF solution at 12.7s @@ -12367,99 +12374,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0034621285 8.20D-02 4.19D-02 6.5 - 2 -76.0038966600 4.51D-03 1.88D-03 6.5 - 3 -76.0038988327 1.72D-05 6.95D-06 6.6 - 4 -76.0038988328 3.72D-08 2.34D-08 6.6 + 1 -76.0034621285 8.20D-02 4.19D-02 12.7 + 2 -76.0038966600 4.51D-03 1.88D-03 12.7 + 3 -76.0038988327 1.72D-05 6.95D-06 12.8 + 4 -76.0038988328 3.72D-08 2.34D-08 12.9 Final RHF results ------------------ - Total SCF energy = -76.003898832762 - One-electron energy = -123.181523435531 - Two-electron energy = 37.943973081667 - Nuclear repulsion energy = 9.233651521102 + Total SCF energy = -76.003898832761 + One-electron energy = -123.181523435507 + Two-electron energy = 37.943973081657 + Nuclear repulsion energy = 9.233651521089 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5480 - 2 -1.3314 - 3 -0.7388 - 4 -0.5378 - 5 -0.4908 - 6 0.2121 - 7 0.3070 - 8 1.0558 - 9 1.1251 - 10 1.1640 - 11 1.1731 - 12 1.3909 - 13 1.4012 - 14 2.0192 - 15 2.0665 + 1 -20.5480 + 2 -1.3314 + 3 -0.7388 + 4 -0.5378 + 5 -0.4908 + 6 0.2121 + 7 0.3070 + 8 1.0558 + 9 1.1251 + 10 1.1640 + 11 1.1731 + 12 1.3909 + 13 1.4012 + 14 2.0192 + 15 2.0665 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.331448D+00 - MO Center= -1.4D-09, -1.1D-14, -3.6D-02, r^2= 5.1D-01 + MO Center= -1.4D-09, 1.3D-14, -3.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477651 1 O s 6 0.443326 1 O s 1 -0.211122 1 O s Vector 3 Occ=2.000000D+00 E=-7.387562D-01 - MO Center= 1.5D-09, -1.2D-14, -8.0D-02, r^2= 7.8D-01 + MO Center= 1.5D-09, 1.4D-14, -8.0D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502831 1 O px 7 0.294373 1 O px 16 -0.237988 2 H s 18 0.237988 3 H s Vector 4 Occ=2.000000D+00 E=-5.377644D-01 - MO Center= 4.5D-10, 1.1D-14, 1.7D-01, r^2= 6.7D-01 + MO Center= 4.5D-10, -1.2D-14, 1.7D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.576011 1 O pz 9 0.436045 1 O pz 6 0.288321 1 O s Vector 5 Occ=2.000000D+00 E=-4.908139D-01 - MO Center= -2.1D-10, 4.5D-14, 8.5D-02, r^2= 6.1D-01 + MO Center= -2.1D-10, -5.4D-14, 8.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636746 1 O py 8 0.514731 1 O py Vector 6 Occ=0.000000D+00 E= 2.120776D-01 - MO Center= 8.4D-09, -5.3D-15, -4.9D-01, r^2= 2.8D+00 + MO Center= 8.4D-09, 5.9D-15, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.467572 1 O s 19 -1.057730 3 H s - 17 -1.057730 2 H s 9 -0.428046 1 O pz + 6 1.467572 1 O s 17 -1.057730 2 H s + 19 -1.057730 3 H s 9 -0.428046 1 O pz 5 -0.189495 1 O pz Vector 7 Occ=0.000000D+00 E= 3.070420D-01 - MO Center= -9.2D-09, -4.5D-16, -5.3D-01, r^2= 3.0D+00 + MO Center= -9.2D-09, 5.3D-16, -5.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.387554 2 H s 19 -1.387554 3 H s 7 0.880391 1 O px 3 0.316568 1 O px Vector 8 Occ=0.000000D+00 E= 1.055823D+00 - MO Center= 2.3D-08, 2.8D-15, -3.9D-01, r^2= 1.2D+00 + MO Center= 2.3D-08, -2.4D-15, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.866032 3 H s 16 0.866032 2 H s - 19 -0.459665 3 H s 17 -0.459665 2 H s + 16 0.866032 2 H s 18 0.866032 3 H s + 17 -0.459665 2 H s 19 -0.459665 3 H s 9 0.400604 1 O pz 2 -0.260269 1 O s 13 -0.179117 1 O dyy 10 0.175918 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.125073D+00 - MO Center= -8.3D-09, -1.4D-15, 3.7D-02, r^2= 1.3D+00 + MO Center= -8.3D-09, 1.6D-15, 3.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.865569 2 H s 18 -0.865569 3 H s @@ -12468,7 +12475,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.177805 1 O px Vector 10 Occ=0.000000D+00 E= 1.163997D+00 - MO Center= -7.1D-09, -1.2D-13, 5.5D-01, r^2= 9.7D-01 + MO Center= -7.1D-09, 1.5D-13, 5.5D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.385022 1 O s 5 -0.860901 1 O pz @@ -12477,36 +12484,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.214714 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.173108D+00 - MO Center= -1.2D-10, 7.7D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.2D-10, -9.7D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034596 1 O py 4 -0.964644 1 O py Vector 12 Occ=0.000000D+00 E= 1.390856D+00 - MO Center= 3.0D-08, 4.3D-14, -3.9D-01, r^2= 1.5D+00 + MO Center= 3.0D-08, -5.2D-14, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.727624 1 O s 2 -1.555188 1 O s - 19 -0.906407 3 H s 17 -0.906407 2 H s - 9 -0.905305 1 O pz 10 -0.594295 1 O dxx + 9 -0.905305 1 O pz 17 -0.906407 2 H s + 19 -0.906407 3 H s 10 -0.594295 1 O dxx 5 0.493843 1 O pz 15 -0.426877 1 O dzz 13 -0.417630 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.401160D+00 - MO Center= -3.4D-08, 3.0D-16, 9.0D-02, r^2= 1.4D+00 + MO Center= -3.4D-08, -4.9D-16, 9.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.666206 1 O px 3 -1.041950 1 O px 17 0.916421 2 H s 19 -0.916421 3 H s Vector 14 Occ=0.000000D+00 E= 2.019206D+00 - MO Center= -4.8D-11, 1.3D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -4.8D-11, -1.4D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.066480D+00 - MO Center= -8.7D-11, -4.4D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= -8.7D-11, 5.1D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000326 1 O dzz 13 -0.619258 1 O dyy @@ -12519,8 +12526,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.374690501206 0.000000000000 0.000000008834 - 0.000000000000 6.320084645784 0.000000000000 + 1.374690501222 0.000000000000 0.000000008834 + 0.000000000000 6.320084645800 0.000000000000 0.000000008834 0.000000000000 4.945394144579 Mulliken analysis of the total density @@ -12537,17 +12544,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.744787 0.000000 0.182560 2 2 0 0 -2.514920 0.000000 4.906997 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.363142 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.794250 0.000000 1.232059 NWChem Property Module @@ -12592,8 +12599,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -12607,7 +12614,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 7.1s + Forming initial guess at 13.0s Loading old vectors from job with title : @@ -12615,7 +12622,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 7.1s + Starting SCF solution at 13.0s @@ -12630,99 +12637,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9972782760 8.45D-02 4.23D-02 6.6 - 2 -75.9977420653 6.11D-03 3.21D-03 6.7 - 3 -75.9977466136 2.16D-05 1.14D-05 6.7 - 4 -75.9977466136 3.70D-08 2.23D-08 6.7 + 1 -75.9972782760 8.45D-02 4.23D-02 13.0 + 2 -75.9977420653 6.11D-03 3.21D-03 13.0 + 3 -75.9977466136 2.16D-05 1.14D-05 13.1 + 4 -75.9977466136 3.70D-08 2.23D-08 13.2 Final RHF results ------------------ - Total SCF energy = -75.997746613599 - One-electron energy = -123.082088528626 - Two-electron energy = 37.919285312653 - Nuclear repulsion energy = 9.165056602373 + Total SCF energy = -75.997746613598 + One-electron energy = -123.082088528595 + Two-electron energy = 37.919285312640 + Nuclear repulsion energy = 9.165056602358 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5443 - 2 -1.3233 - 3 -0.7428 - 4 -0.5244 - 5 -0.4870 - 6 0.2086 - 7 0.3060 - 8 1.0117 - 9 1.1657 - 10 1.1684 - 11 1.1756 - 12 1.3791 - 13 1.4102 - 14 2.0170 - 15 2.0818 + 1 -20.5443 + 2 -1.3233 + 3 -0.7428 + 4 -0.5244 + 5 -0.4870 + 6 0.2086 + 7 0.3060 + 8 1.0117 + 9 1.1657 + 10 1.1684 + 11 1.1756 + 12 1.3791 + 13 1.4102 + 14 2.0170 + 15 2.0818 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.323309D+00 - MO Center= -2.0D-09, -1.1D-14, -2.6D-02, r^2= 5.2D-01 + MO Center= -2.0D-09, 1.3D-14, -2.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477949 1 O s 6 0.447753 1 O s 1 -0.211645 1 O s Vector 3 Occ=2.000000D+00 E=-7.427500D-01 - MO Center= 2.1D-09, -1.2D-14, -7.0D-02, r^2= 7.9D-01 + MO Center= 2.1D-09, 1.4D-14, -7.0D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500030 1 O px 7 0.292990 1 O px 16 -0.239073 2 H s 18 0.239073 3 H s Vector 4 Occ=2.000000D+00 E=-5.244297D-01 - MO Center= 5.6D-10, 1.3D-14, 1.7D-01, r^2= 6.7D-01 + MO Center= 5.6D-10, -1.5D-14, 1.7D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.582597 1 O pz 9 0.448662 1 O pz 6 0.270760 1 O s Vector 5 Occ=2.000000D+00 E=-4.870092D-01 - MO Center= -3.0D-10, 4.3D-14, 8.2D-02, r^2= 6.1D-01 + MO Center= -3.0D-10, -5.0D-14, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635618 1 O py 8 0.516020 1 O py Vector 6 Occ=0.000000D+00 E= 2.086381D-01 - MO Center= 1.3D-08, -5.3D-15, -4.3D-01, r^2= 2.8D+00 + MO Center= 1.3D-08, 5.9D-15, -4.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.462594 1 O s 19 -1.049903 3 H s - 17 -1.049903 2 H s 9 -0.394847 1 O pz + 6 1.462594 1 O s 17 -1.049903 2 H s + 19 -1.049903 3 H s 9 -0.394847 1 O pz 5 -0.180480 1 O pz Vector 7 Occ=0.000000D+00 E= 3.059615D-01 - MO Center= -1.4D-08, -4.4D-16, -4.8D-01, r^2= 3.0D+00 + MO Center= -1.4D-08, 5.1D-16, -4.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.374615 2 H s 19 -1.374615 3 H s 7 0.893613 1 O px 3 0.314085 1 O px Vector 8 Occ=0.000000D+00 E= 1.011749D+00 - MO Center= 1.8D-08, 3.7D-15, -3.7D-01, r^2= 1.2D+00 + MO Center= 1.8D-08, -3.4D-15, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.856872 3 H s 16 0.856872 2 H s - 19 -0.452816 3 H s 17 -0.452816 2 H s + 16 0.856872 2 H s 18 0.856872 3 H s + 17 -0.452816 2 H s 19 -0.452816 3 H s 9 0.338462 1 O pz 10 0.208794 1 O dxx 2 -0.150927 1 O s Vector 9 Occ=0.000000D+00 E= 1.165678D+00 - MO Center= 7.9D-08, -1.4D-15, 2.9D-02, r^2= 1.3D+00 + MO Center= 7.9D-08, 1.7D-15, 2.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.876675 2 H s 18 -0.876675 3 H s @@ -12731,7 +12738,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.254831 1 O px Vector 10 Occ=0.000000D+00 E= 1.168446D+00 - MO Center= -8.7D-08, -9.7D-14, 5.3D-01, r^2= 9.9D-01 + MO Center= -8.7D-08, 1.2D-13, 5.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.311422 1 O s 5 -0.869603 1 O pz @@ -12740,36 +12747,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.214488 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.175570D+00 - MO Center= -1.7D-10, 5.2D-14, 9.5D-02, r^2= 1.1D+00 + MO Center= -1.7D-10, -6.5D-14, 9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034010 1 O py 4 -0.965392 1 O py Vector 12 Occ=0.000000D+00 E= 1.379100D+00 - MO Center= 1.3D-08, 4.6D-14, -3.7D-01, r^2= 1.6D+00 + MO Center= 1.3D-08, -5.5D-14, -3.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.726492 1 O s 2 -1.576434 1 O s - 19 -0.914302 3 H s 17 -0.914302 2 H s + 17 -0.914302 2 H s 19 -0.914302 3 H s 9 -0.810253 1 O pz 10 -0.578686 1 O dxx 5 0.467492 1 O pz 13 -0.444038 1 O dyy 15 -0.442200 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.410203D+00 - MO Center= -1.9D-08, 2.9D-16, 1.3D-01, r^2= 1.4D+00 + MO Center= -1.9D-08, 6.0D-17, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.741906 1 O px 3 -1.029853 1 O px 17 0.893275 2 H s 19 -0.893275 3 H s Vector 14 Occ=0.000000D+00 E= 2.017020D+00 - MO Center= -8.2D-11, 1.3D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= -8.2D-11, -1.5D-14, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.081812D+00 - MO Center= -1.3D-10, -4.5D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.3D-10, 5.5D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.980795 1 O dzz 13 -0.684430 1 O dyy @@ -12782,9 +12789,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.126899062933 0.000000000000 0.000000012129 - 0.000000000000 6.435852254486 0.000000000000 - 0.000000012129 0.000000000000 5.308953191553 + 1.126899062953 0.000000000000 0.000000012129 + 0.000000000000 6.435852254507 0.000000000000 + 0.000000012129 0.000000000000 5.308953191554 Mulliken analysis of the total density -------------------------------------- @@ -12800,17 +12807,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.692063 0.000000 0.255584 2 2 0 0 -2.293147 0.000000 5.267733 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.375389 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.918453 0.000000 1.013778 NWChem Property Module @@ -12855,8 +12862,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -12870,7 +12877,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 7.3s + Forming initial guess at 13.2s Loading old vectors from job with title : @@ -12878,7 +12885,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 7.3s + Starting SCF solution at 13.2s @@ -12893,99 +12900,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9894074444 8.74D-02 4.27D-02 6.8 - 2 -75.9899189437 7.10D-03 4.03D-03 6.8 - 3 -75.9899261946 2.61D-05 1.52D-05 6.8 - 4 -75.9899261946 7.47D-08 3.80D-08 6.9 + 1 -75.9894074444 8.74D-02 4.27D-02 13.2 + 2 -75.9899189437 7.10D-03 4.03D-03 13.3 + 3 -75.9899261946 2.61D-05 1.52D-05 13.4 + 4 -75.9899261946 7.47D-08 3.80D-08 13.5 Final RHF results ------------------ Total SCF energy = -75.989926194627 - One-electron energy = -122.939688251318 - Two-electron energy = 37.878146548481 - Nuclear repulsion energy = 9.071615508209 + One-electron energy = -122.939688251285 + Two-electron energy = 37.878146548466 + Nuclear repulsion energy = 9.071615508192 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5405 - 2 -1.3140 - 3 -0.7432 - 4 -0.5113 - 5 -0.4827 - 6 0.2033 - 7 0.3044 - 8 0.9707 - 9 1.1735 - 10 1.1784 - 11 1.2027 - 12 1.3677 - 13 1.4249 - 14 2.0165 - 15 2.0950 + 1 -20.5405 + 2 -1.3140 + 3 -0.7432 + 4 -0.5113 + 5 -0.4827 + 6 0.2033 + 7 0.3044 + 8 0.9707 + 9 1.1735 + 10 1.1784 + 11 1.2027 + 12 1.3677 + 13 1.4249 + 14 2.0165 + 15 2.0950 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.313951D+00 - MO Center= -2.5D-09, -1.1D-14, -1.6D-02, r^2= 5.2D-01 + MO Center= -2.5D-09, 1.3D-14, -1.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478002 1 O s 6 0.452537 1 O s 1 -0.212089 1 O s Vector 3 Occ=2.000000D+00 E=-7.432312D-01 - MO Center= 2.7D-09, -1.2D-14, -5.9D-02, r^2= 8.0D-01 + MO Center= 2.7D-09, 1.4D-14, -5.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496813 1 O px 7 0.293182 1 O px 16 -0.239478 2 H s 18 0.239478 3 H s Vector 4 Occ=2.000000D+00 E=-5.113362D-01 - MO Center= 6.2D-10, 1.6D-14, 1.6D-01, r^2= 6.7D-01 + MO Center= 6.2D-10, -1.9D-14, 1.6D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.588881 1 O pz 9 0.461160 1 O pz 6 0.251359 1 O s Vector 5 Occ=2.000000D+00 E=-4.826577D-01 - MO Center= -3.9D-10, 3.9D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -3.9D-10, -4.6D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634406 1 O py 8 0.517394 1 O py Vector 6 Occ=0.000000D+00 E= 2.032741D-01 - MO Center= 1.7D-08, -5.2D-15, -3.7D-01, r^2= 2.9D+00 + MO Center= 1.7D-08, 5.8D-15, -3.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.448873 1 O s 19 -1.036406 3 H s - 17 -1.036406 2 H s 9 -0.359799 1 O pz + 6 1.448873 1 O s 17 -1.036406 2 H s + 19 -1.036406 3 H s 9 -0.359799 1 O pz 5 -0.170719 1 O pz Vector 7 Occ=0.000000D+00 E= 3.044413D-01 - MO Center= -1.9D-08, -4.2D-16, -4.3D-01, r^2= 3.1D+00 + MO Center= -1.9D-08, 5.0D-16, -4.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.359823 2 H s 19 -1.359823 3 H s 7 0.905010 1 O px 3 0.312532 1 O px Vector 8 Occ=0.000000D+00 E= 9.706950D-01 - MO Center= 1.9D-08, 5.0D-15, -3.5D-01, r^2= 1.3D+00 + MO Center= 1.9D-08, -4.9D-15, -3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.843873 3 H s 16 0.843873 2 H s - 19 -0.466383 3 H s 17 -0.466383 2 H s + 16 0.843873 2 H s 18 0.843873 3 H s + 17 -0.466383 2 H s 19 -0.466383 3 H s 9 0.283838 1 O pz 10 0.223023 1 O dxx 6 -0.170492 1 O s Vector 9 Occ=0.000000D+00 E= 1.173462D+00 - MO Center= 7.1D-09, -6.0D-14, 5.0D-01, r^2= 1.0D+00 + MO Center= 7.1D-09, 7.8D-14, 5.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.212151 1 O s 9 0.889485 1 O pz @@ -12994,32 +13001,32 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.203804 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.178358D+00 - MO Center= -2.3D-10, 1.1D-14, 9.0D-02, r^2= 1.1D+00 + MO Center= -2.3D-10, -2.0D-14, 9.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033376 1 O py 4 -0.966193 1 O py Vector 11 Occ=0.000000D+00 E= 1.202682D+00 - MO Center= -1.2D-08, -1.2D-15, -1.7D-03, r^2= 1.3D+00 + MO Center= -1.2D-08, 1.7D-15, -1.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.880321 2 H s 18 -0.880321 3 H s 7 0.491585 1 O px 12 0.453859 1 O dxz - 19 0.444626 3 H s 17 -0.444626 2 H s + 17 -0.444626 2 H s 19 0.444626 3 H s 3 0.367716 1 O px Vector 12 Occ=0.000000D+00 E= 1.367698D+00 - MO Center= 4.8D-09, 5.0D-14, -3.4D-01, r^2= 1.6D+00 + MO Center= 4.8D-09, -6.0D-14, -3.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.718556 1 O s 2 -1.591897 1 O s - 19 -0.911980 3 H s 17 -0.911980 2 H s + 17 -0.911980 2 H s 19 -0.911980 3 H s 9 -0.719420 1 O pz 10 -0.568269 1 O dxx 13 -0.463590 1 O dyy 15 -0.457332 1 O dzz 5 0.433599 1 O pz Vector 13 Occ=0.000000D+00 E= 1.424864D+00 - MO Center= -1.3D-08, -1.4D-16, 1.9D-01, r^2= 1.3D+00 + MO Center= -1.3D-08, 3.0D-16, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.828897 1 O px 3 -0.998098 1 O px @@ -13027,13 +13034,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.206555 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.016486D+00 - MO Center= -1.2D-10, 1.3D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= -1.2D-10, -1.5D-14, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.095001D+00 - MO Center= -1.9D-10, -4.7D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.9D-10, 5.5D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.959043 1 O dzz 13 -0.735311 1 O dyy @@ -13046,9 +13053,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.903712760105 0.000000000000 0.000000015288 - 0.000000000000 6.589118724421 0.000000000000 - 0.000000015288 0.000000000000 5.685405964315 + 0.903712760129 0.000000000000 0.000000015288 + 0.000000000000 6.589118724444 0.000000000000 + 0.000000015288 0.000000000000 5.685405964316 Mulliken analysis of the total density -------------------------------------- @@ -13064,17 +13071,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.636036 0.000000 0.328608 2 2 0 0 -2.064514 0.000000 5.641263 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.393012 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.036763 0.000000 0.818555 NWChem Property Module @@ -13119,8 +13126,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -13134,7 +13141,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 7.4s + Forming initial guess at 13.5s Loading old vectors from job with title : @@ -13142,7 +13149,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 7.4s + Starting SCF solution at 13.5s @@ -13157,99 +13164,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9800141066 9.04D-02 4.31D-02 6.9 - 2 -75.9805874677 7.99D-03 4.42D-03 6.9 - 3 -75.9805980388 3.37D-05 1.91D-05 7.0 - 4 -75.9805980388 2.40D-08 9.13D-09 7.0 + 1 -75.9800141066 9.04D-02 4.31D-02 13.5 + 2 -75.9805874677 7.99D-03 4.42D-03 13.6 + 3 -75.9805980388 3.37D-05 1.91D-05 13.6 + 4 -75.9805980388 2.40D-08 9.13D-09 13.7 Final RHF results ------------------ - Total SCF energy = -75.980598038837 - One-electron energy = -122.758354322578 - Two-electron energy = 37.822341389325 - Nuclear repulsion energy = 8.955414894417 + Total SCF energy = -75.980598038836 + One-electron energy = -122.758354322542 + Two-electron energy = 37.822341389308 + Nuclear repulsion energy = 8.955414894399 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5367 - 2 -1.3035 - 3 -0.7402 - 4 -0.4987 - 5 -0.4777 - 6 0.1960 - 7 0.3026 - 8 0.9345 - 9 1.1786 - 10 1.1815 - 11 1.2303 - 12 1.3562 - 13 1.4498 - 14 2.0177 - 15 2.1064 + 1 -20.5367 + 2 -1.3035 + 3 -0.7402 + 4 -0.4987 + 5 -0.4777 + 6 0.1960 + 7 0.3026 + 8 0.9345 + 9 1.1786 + 10 1.1815 + 11 1.2303 + 12 1.3562 + 13 1.4498 + 14 2.0177 + 15 2.1064 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.303453D+00 - MO Center= -3.1D-09, -1.1D-14, -5.9D-03, r^2= 5.3D-01 + MO Center= -3.1D-09, 1.3D-14, -5.9D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477825 1 O s 6 0.457540 1 O s 1 -0.212456 1 O s Vector 3 Occ=2.000000D+00 E=-7.402448D-01 - MO Center= 3.3D-09, -1.2D-14, -4.8D-02, r^2= 8.2D-01 + MO Center= 3.3D-09, 1.4D-14, -4.8D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493074 1 O px 7 0.294956 1 O px 16 -0.239208 2 H s 18 0.239208 3 H s Vector 4 Occ=2.000000D+00 E=-4.986798D-01 - MO Center= 6.2D-10, 2.1D-14, 1.5D-01, r^2= 6.6D-01 + MO Center= 6.2D-10, -2.4D-14, 1.5D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.594897 1 O pz 9 0.473325 1 O pz 6 0.229949 1 O s Vector 5 Occ=2.000000D+00 E=-4.777376D-01 - MO Center= -4.7D-10, 3.3D-14, 7.5D-02, r^2= 6.1D-01 + MO Center= -4.7D-10, -4.0D-14, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633115 1 O py 8 0.518847 1 O py Vector 6 Occ=0.000000D+00 E= 1.959522D-01 - MO Center= 2.2D-08, -5.0D-15, -3.1D-01, r^2= 2.9D+00 + MO Center= 2.2D-08, 5.7D-15, -3.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.426902 1 O s 19 -1.017752 3 H s - 17 -1.017752 2 H s 9 -0.322928 1 O pz + 6 1.426902 1 O s 17 -1.017752 2 H s + 19 -1.017752 3 H s 9 -0.322928 1 O pz 5 -0.159720 1 O pz Vector 7 Occ=0.000000D+00 E= 3.025941D-01 - MO Center= -2.4D-08, -4.2D-16, -3.8D-01, r^2= 3.2D+00 + MO Center= -2.4D-08, 5.0D-16, -3.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.342961 2 H s 19 -1.342961 3 H s 7 0.914316 1 O px 3 0.312038 1 O px Vector 8 Occ=0.000000D+00 E= 9.345429D-01 - MO Center= 2.0D-08, 6.5D-15, -3.1D-01, r^2= 1.4D+00 + MO Center= 2.0D-08, -6.6D-15, -3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.831333 3 H s 16 0.831333 2 H s - 19 -0.493131 3 H s 17 -0.493131 2 H s + 16 0.831333 2 H s 18 0.831333 3 H s + 17 -0.493131 2 H s 19 -0.493131 3 H s 9 0.231897 1 O pz 10 0.228904 1 O dxx 6 -0.190567 1 O s Vector 9 Occ=0.000000D+00 E= 1.178604D+00 - MO Center= 3.2D-09, 1.8D-14, 4.6D-01, r^2= 1.0D+00 + MO Center= 3.2D-09, -5.1D-15, 4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.100793 1 O s 9 0.918674 1 O pz @@ -13258,22 +13265,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.188339 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.181516D+00 - MO Center= -2.8D-10, -7.1D-14, 8.6D-02, r^2= 1.1D+00 + MO Center= -2.8D-10, 6.8D-14, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032696 1 O py 4 -0.967045 1 O py Vector 11 Occ=0.000000D+00 E= 1.230327D+00 - MO Center= -4.2D-09, -1.2D-15, -4.2D-02, r^2= 1.3D+00 + MO Center= -4.2D-09, 1.5D-15, -4.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.866119 2 H s 18 -0.866119 3 H s - 19 0.538843 3 H s 17 -0.538843 2 H s + 17 -0.538843 2 H s 19 0.538843 3 H s 3 0.504641 1 O px 12 0.429870 1 O dxz 7 0.253435 1 O px Vector 12 Occ=0.000000D+00 E= 1.356190D+00 - MO Center= -4.1D-09, 5.4D-14, -3.1D-01, r^2= 1.7D+00 + MO Center= -4.1D-09, -6.5D-14, -3.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.704893 1 O s 2 -1.603234 1 O s @@ -13283,22 +13290,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.394552 1 O pz Vector 13 Occ=0.000000D+00 E= 1.449774D+00 - MO Center= -8.0D-09, -8.7D-16, 2.6D-01, r^2= 1.3D+00 + MO Center= -8.0D-09, 9.7D-16, 2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.903192 1 O px 3 -0.937912 1 O px 17 0.779516 2 H s 19 -0.779516 3 H s - 12 0.328185 1 O dxz 18 -0.272529 3 H s - 16 0.272529 2 H s + 12 0.328185 1 O dxz 16 0.272529 2 H s + 18 -0.272529 3 H s Vector 14 Occ=0.000000D+00 E= 2.017733D+00 - MO Center= -1.6D-10, 1.3D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= -1.6D-10, -1.5D-14, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106409D+00 - MO Center= -2.5D-10, -4.7D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -2.5D-10, 5.5D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.937811 1 O dzz 13 -0.774151 1 O dyy @@ -13310,8 +13317,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.705131592723 0.000000000000 0.000000018310 - 0.000000000000 6.779884055588 0.000000000000 + 0.705131592748 0.000000000000 0.000000018310 + 0.000000000000 6.779884055613 0.000000000000 0.000000018310 0.000000000000 6.074752462865 Mulliken analysis of the total density @@ -13328,17 +13335,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.576265 0.000000 0.401632 2 2 0 0 -1.827151 0.000000 6.027587 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.415591 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.148447 0.000000 0.646392 NWChem Property Module @@ -13360,12 +13367,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.5762649365 A.U. - Dipole moment 1.4647304381 Debye(s) + Dipole moment 1.4647304382 Debye(s) DMX 0.0000000109 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4647304381 DMZEFC 0.0000000000 + DMZ -1.4647304382 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4647304381 DEBYE(S) + Total dipole 1.4647304382 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -13383,8 +13390,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -13398,7 +13405,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 7.6s + Forming initial guess at 13.8s Loading old vectors from job with title : @@ -13406,7 +13413,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 7.6s + Starting SCF solution at 13.8s @@ -13421,98 +13428,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9692487618 9.33D-02 4.32D-02 7.0 - 2 -75.9699072109 2.85D-03 1.59D-03 7.1 - 3 -75.9699084943 2.73D-06 1.56D-06 7.1 - 4 -75.9699084943 3.69D-08 2.01D-08 7.2 + 1 -75.9692487618 9.33D-02 4.32D-02 13.8 + 2 -75.9699072109 2.85D-03 1.59D-03 13.9 + 3 -75.9699084943 2.73D-06 1.56D-06 14.0 + 4 -75.9699084943 3.69D-08 2.01D-08 14.0 Final RHF results ------------------ - Total SCF energy = -75.969908494283 - One-electron energy = -122.542651995512 - Two-electron energy = 37.753739853807 - Nuclear repulsion energy = 8.819003647421 + Total SCF energy = -75.969908494282 + One-electron energy = -122.542651995476 + Two-electron energy = 37.753739853790 + Nuclear repulsion energy = 8.819003647404 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5328 - 2 -1.2919 - 3 -0.7340 - 4 -0.4866 - 5 -0.4723 - 6 0.1867 - 7 0.3005 - 8 0.9040 - 9 1.1837 - 10 1.1851 - 11 1.2443 - 12 1.3445 - 13 1.4879 - 14 2.0208 - 15 2.1165 + 1 -20.5328 + 2 -1.2919 + 3 -0.7340 + 4 -0.4866 + 5 -0.4723 + 6 0.1867 + 7 0.3005 + 8 0.9040 + 9 1.1837 + 10 1.1851 + 11 1.2443 + 12 1.3445 + 13 1.4879 + 14 2.0208 + 15 2.1165 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.291922D+00 - MO Center= -3.5D-09, -1.1D-14, 3.7D-03, r^2= 5.3D-01 + MO Center= -3.5D-09, 1.3D-14, 3.7D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477442 1 O s 6 0.462703 1 O s 1 -0.212758 1 O s Vector 3 Occ=2.000000D+00 E=-7.339575D-01 - MO Center= 3.8D-09, -1.2D-14, -3.6D-02, r^2= 8.4D-01 + MO Center= 3.8D-09, 1.4D-14, -3.6D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488735 1 O px 7 0.298177 1 O px 16 -0.238304 2 H s 18 0.238304 3 H s Vector 4 Occ=2.000000D+00 E=-4.866377D-01 - MO Center= 5.7D-10, 2.8D-14, 1.4D-01, r^2= 6.6D-01 + MO Center= 5.7D-10, -3.2D-14, 1.4D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.600655 1 O pz 9 0.484907 1 O pz 6 0.206388 1 O s Vector 5 Occ=2.000000D+00 E=-4.722560D-01 - MO Center= -5.5D-10, 2.4D-14, 7.2D-02, r^2= 6.1D-01 + MO Center= -5.5D-10, -3.0D-14, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631758 1 O py 8 0.520361 1 O py Vector 6 Occ=0.000000D+00 E= 1.867367D-01 - MO Center= 2.6D-08, -4.9D-15, -2.5D-01, r^2= 2.9D+00 + MO Center= 2.6D-08, 5.5D-15, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.397338 1 O s 19 -0.994748 3 H s - 17 -0.994748 2 H s 9 -0.284286 1 O pz + 6 1.397338 1 O s 17 -0.994748 2 H s + 19 -0.994748 3 H s 9 -0.284286 1 O pz Vector 7 Occ=0.000000D+00 E= 3.004980D-01 - MO Center= -2.9D-08, -4.2D-16, -3.3D-01, r^2= 3.3D+00 + MO Center= -2.9D-08, 5.1D-16, -3.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.323838 2 H s 19 -1.323838 3 H s 7 0.921300 1 O px 3 0.312699 1 O px Vector 8 Occ=0.000000D+00 E= 9.040388D-01 - MO Center= 2.2D-08, 8.7D-15, -2.7D-01, r^2= 1.5D+00 + MO Center= 2.2D-08, -9.0D-15, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.820405 3 H s 16 0.820405 2 H s - 19 -0.527469 3 H s 17 -0.527469 2 H s + 16 0.820405 2 H s 18 0.820405 3 H s + 17 -0.527469 2 H s 19 -0.527469 3 H s 10 0.231069 1 O dxx 9 0.183113 1 O pz 6 -0.174225 1 O s Vector 9 Occ=0.000000D+00 E= 1.183705D+00 - MO Center= 1.9D-09, 2.4D-13, 4.2D-01, r^2= 1.0D+00 + MO Center= 1.9D-09, -2.4D-13, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.981640 1 O s 9 0.943732 1 O pz @@ -13521,21 +13528,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.170039 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.185070D+00 - MO Center= -3.3D-10, -3.0D-13, 8.1D-02, r^2= 1.1D+00 + MO Center= -3.3D-10, 3.1D-13, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031978 1 O py 4 -0.967936 1 O py Vector 11 Occ=0.000000D+00 E= 1.244274D+00 - MO Center= 2.1D-09, -9.1D-16, -6.9D-02, r^2= 1.4D+00 + MO Center= 2.1D-09, 1.1D-15, -6.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.834748 2 H s 18 -0.834748 3 H s - 19 0.627101 3 H s 17 -0.627101 2 H s - 3 0.626805 1 O px 12 0.372769 1 O dxz + 3 0.626805 1 O px 17 -0.627101 2 H s + 19 0.627101 3 H s 12 0.372769 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.344527D+00 - MO Center= -1.3D-08, 5.8D-14, -2.7D-01, r^2= 1.7D+00 + MO Center= -1.3D-08, -7.1D-14, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.685262 1 O s 2 -1.611101 1 O s @@ -13545,22 +13552,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.351848 1 O pz Vector 13 Occ=0.000000D+00 E= 1.487904D+00 - MO Center= -4.4D-09, -1.2D-15, 3.0D-01, r^2= 1.2D+00 + MO Center= -4.4D-09, 1.4D-15, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.939715 1 O px 3 -0.860934 1 O px 17 0.693348 2 H s 19 -0.693348 3 H s - 12 0.444277 1 O dxz 18 -0.406563 3 H s - 16 0.406563 2 H s + 12 0.444277 1 O dxz 16 0.406563 2 H s + 18 -0.406563 3 H s Vector 14 Occ=0.000000D+00 E= 2.020819D+00 - MO Center= -2.1D-10, 1.3D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= -2.1D-10, -1.5D-14, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.116489D+00 - MO Center= -3.1D-10, -4.8D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -3.1D-10, 5.6D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.918741 1 O dzz 13 -0.803289 1 O dyy @@ -13572,8 +13579,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.531155560786 0.000000000000 0.000000021196 - 0.000000000000 7.008148247987 0.000000000000 + 0.531155560812 0.000000000000 0.000000021196 + 0.000000000000 7.008148248013 0.000000000000 0.000000021196 0.000000000000 6.476992687201 Mulliken analysis of the total density @@ -13590,17 +13597,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.512393 0.000000 0.474656 2 2 0 0 -1.579695 0.000000 6.426704 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.442566 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.252646 0.000000 0.497288 NWChem Property Module @@ -13645,8 +13652,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -13660,7 +13667,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 7.7s + Forming initial guess at 14.1s Loading old vectors from job with title : @@ -13668,7 +13675,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 7.7s + Starting SCF solution at 14.1s @@ -13683,97 +13690,97 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9572573232 9.59D-02 4.29D-02 7.2 - 2 -75.9579977198 3.31D-03 1.72D-03 7.2 - 3 -75.9579994093 3.67D-06 2.34D-06 7.3 - 4 -75.9579994093 5.92D-08 3.36D-08 7.3 + 1 -75.9572573232 9.59D-02 4.29D-02 14.1 + 2 -75.9579977198 3.31D-03 1.72D-03 14.1 + 3 -75.9579994093 3.67D-06 2.34D-06 14.2 + 4 -75.9579994093 5.92D-08 3.36D-08 14.3 Final RHF results ------------------ Total SCF energy = -75.957999409283 - One-electron energy = -122.297331253696 - Two-electron energy = 37.674103678260 - Nuclear repulsion energy = 8.665228166153 + One-electron energy = -122.297331253662 + Two-electron energy = 37.674103678243 + Nuclear repulsion energy = 8.665228166137 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5288 - 2 -1.2795 - 3 -0.7246 - 4 -0.4754 - 5 -0.4663 - 6 0.1758 - 7 0.2982 - 8 0.8793 - 9 1.1887 - 10 1.1890 - 11 1.2447 - 12 1.3328 - 13 1.5374 - 14 2.0257 - 15 2.1256 + 1 -20.5288 + 2 -1.2795 + 3 -0.7246 + 4 -0.4754 + 5 -0.4663 + 6 0.1758 + 7 0.2982 + 8 0.8793 + 9 1.1887 + 10 1.1890 + 11 1.2447 + 12 1.3328 + 13 1.5374 + 14 2.0257 + 15 2.1256 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.279503D+00 - MO Center= -3.9D-09, -1.0D-14, 1.3D-02, r^2= 5.4D-01 + MO Center= -3.9D-09, 1.3D-14, 1.3D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476884 1 O s 6 0.468027 1 O s 1 -0.213017 1 O s Vector 3 Occ=2.000000D+00 E=-7.246442D-01 - MO Center= 4.3D-09, -1.2D-14, -2.3D-02, r^2= 8.6D-01 + MO Center= 4.3D-09, 1.4D-14, -2.3D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483756 1 O px 7 0.302558 1 O px 16 -0.236840 2 H s 18 0.236840 3 H s Vector 4 Occ=2.000000D+00 E=-4.753638D-01 - MO Center= 4.4D-10, 3.9D-14, 1.3D-01, r^2= 6.5D-01 + MO Center= 4.4D-10, -4.5D-14, 1.3D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.606126 1 O pz 9 0.495640 1 O pz 6 0.180578 1 O s Vector 5 Occ=2.000000D+00 E=-4.662598D-01 - MO Center= -6.2D-10, 1.0D-14, 6.8D-02, r^2= 6.1D-01 + MO Center= -6.2D-10, -1.6D-14, 6.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.630368 1 O py 8 0.521902 1 O py Vector 6 Occ=0.000000D+00 E= 1.758012D-01 - MO Center= 3.0D-08, -4.8D-15, -2.0D-01, r^2= 2.9D+00 + MO Center= 3.0D-08, 5.7D-15, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.361010 1 O s 19 -0.968441 3 H s - 17 -0.968441 2 H s 9 -0.243992 1 O pz + 6 1.361010 1 O s 17 -0.968441 2 H s + 19 -0.968441 3 H s 9 -0.243992 1 O pz Vector 7 Occ=0.000000D+00 E= 2.981913D-01 - MO Center= -3.3D-08, -4.2D-16, -2.7D-01, r^2= 3.4D+00 + MO Center= -3.3D-08, 5.3D-16, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.302300 2 H s 19 -1.302300 3 H s 7 0.925790 1 O px 3 0.314578 1 O px Vector 8 Occ=0.000000D+00 E= 8.792859D-01 - MO Center= 2.5D-08, 1.2D-14, -2.3D-01, r^2= 1.6D+00 + MO Center= 2.5D-08, -1.3D-14, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.811418 3 H s 16 0.811418 2 H s - 19 -0.565308 3 H s 17 -0.565308 2 H s + 16 0.811418 2 H s 18 0.811418 3 H s + 17 -0.565308 2 H s 19 -0.565308 3 H s 10 0.231736 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.188697D+00 - MO Center= 1.2D-09, 1.7D-12, 3.7D-01, r^2= 1.1D+00 + MO Center= 1.2D-09, -1.8D-12, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.965381 1 O pz 5 -0.927231 1 O pz @@ -13781,22 +13788,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.159040 1 O dzz 10 -0.152431 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.189013D+00 - MO Center= -3.9D-10, -1.8D-12, 7.6D-02, r^2= 1.1D+00 + MO Center= -3.9D-10, 1.8D-12, 7.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031239 1 O py 4 -0.968845 1 O py Vector 11 Occ=0.000000D+00 E= 1.244680D+00 - MO Center= 7.0D-09, -7.1D-16, -7.2D-02, r^2= 1.4D+00 + MO Center= 7.0D-09, 8.2D-16, -7.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.803098 2 H s 18 -0.803098 3 H s - 3 0.705652 1 O px 19 0.685390 3 H s - 17 -0.685390 2 H s 12 0.301494 1 O dxz + 3 0.705652 1 O px 17 -0.685390 2 H s + 19 0.685390 3 H s 12 0.301494 1 O dxz 7 -0.177604 1 O px Vector 12 Occ=0.000000D+00 E= 1.332842D+00 - MO Center= -2.0D-08, 5.9D-14, -2.3D-01, r^2= 1.8D+00 + MO Center= -2.0D-08, -7.8D-14, -2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.659356 1 O s 2 -1.615790 1 O s @@ -13806,7 +13813,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.306458 1 O pz Vector 13 Occ=0.000000D+00 E= 1.537390D+00 - MO Center= -2.1D-09, -1.6D-15, 3.2D-01, r^2= 1.2D+00 + MO Center= -2.1D-09, 2.4D-15, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.947449 1 O px 3 -0.795858 1 O px @@ -13815,13 +13822,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.513095 3 H s Vector 14 Occ=0.000000D+00 E= 2.025721D+00 - MO Center= -2.5D-10, 1.3D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -2.5D-10, -1.5D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.125641D+00 - MO Center= -3.7D-10, -4.6D-14, 9.1D-02, r^2= 6.1D-01 + MO Center= -3.7D-10, 5.6D-14, 9.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.902627 1 O dzz 13 -0.824820 1 O dyy @@ -13833,9 +13840,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.381784664294 0.000000000000 0.000000023945 - 0.000000000000 7.273911301618 0.000000000000 - 0.000000023945 0.000000000000 6.892126637324 + 0.381784664319 0.000000000000 0.000000023945 + 0.000000000000 7.273911301644 0.000000000000 + 0.000000023945 0.000000000000 6.892126637325 Mulliken analysis of the total density -------------------------------------- @@ -13851,17 +13858,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.444208 0.000000 0.547680 2 2 0 0 -1.321660 0.000000 6.838614 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.473281 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.348412 0.000000 0.371242 NWChem Property Module @@ -13883,16 +13890,889 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.4442081058 A.U. - Dipole moment 1.1290729180 Debye(s) + Dipole moment 1.1290729181 Debye(s) DMX 0.0000000180 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1290729180 DMZEFC 0.0000000000 + DMZ -1.1290729181 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.1290729180 DEBYE(S) + Total dipole 1.1290729181 DEBYE(S) 1 a.u. = 2.541766 Debyes Done with diagonal potential + ......Done with potentials on grids...... + + Solving VSCF for the ground vibrational state + + + Solving VSCF for the excited state of mode 3 + + + Solving VSCF for the excited state of mode 3 + + + Solving VSCF for the excited state of mode 3 + + + RESULTS OF VIBRATIONAL SCF CALCULATION: Frequencies, cm-1 + Mode Harmonic Diagonal + 1 4188.68 4285.65 + 2 4070.44 3993.86 + 3 1826.54 1809.98 + ......Finished vibrational SCF...... + + IR INTENSITIES CALCULATED USING DIPOLE MOMENT: + mode frequency, cm-1 intensity, km/mol + 1 4285.65 58.83 + 2 3993.86 16.19 + 3 1809.98 109.12 + + (Note: SCF dipole moments used to calculate intensities) + ......Finished calculating IR intensities...... + + Task times cpu: 14.3s wall: 14.3s + + + NWChem Input Module + ------------------- + + + + + VSCF Analysis + ------------- + + + + NWChem Nuclear Hessian and Frequency Analysis + --------------------------------------------- + + + + NWChem Analytic Hessian + ----------------------- + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + + Forming initial guess at 14.4s + + + Loading old vectors from job with title : + + + + + Starting SCF solution at 14.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -75.9823192673 6.67D-01 3.46D-01 14.4 + 2 -76.0091027294 1.24D-01 8.71D-02 14.4 + 3 -76.0107279444 1.12D-02 6.68D-03 14.4 + 4 -76.0107465084 3.62D-05 1.85D-05 14.5 + 5 -76.0107465085 8.00D-08 4.13D-08 14.6 + + + Final RHF results + ------------------ + + Total SCF energy = -76.010746508478 + One-electron energy = -123.224061776631 + Two-electron energy = 37.924747558223 + Nuclear repulsion energy = 9.288567709929 + + Time for solution = 0.3s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.5579 + 2 -1.3461 + 3 -0.7143 + 4 -0.5708 + 5 -0.4982 + 6 0.2130 + 7 0.3069 + 8 1.0317 + 9 1.1334 + 10 1.1680 + 11 1.1785 + 12 1.3851 + 13 1.4312 + 14 2.0206 + 15 2.0306 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.346132D+00 + MO Center= 1.8D-13, 1.5D-14, -5.9D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.475759 1 O s 6 0.435320 1 O s + 1 -0.209533 1 O s + + Vector 3 Occ=2.000000D+00 E=-7.142698D-01 + MO Center= -2.7D-13, 1.4D-14, -1.0D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.508915 1 O px 7 0.303868 1 O px + 16 -0.232453 2 H s 18 0.232453 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.707974D-01 + MO Center= -1.9D-13, -8.3D-15, 1.8D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.557775 1 O pz 9 0.404864 1 O pz + 6 0.325429 1 O s 2 0.163641 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.982096D-01 + MO Center= 3.0D-14, -6.5D-14, 9.5D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.639266 1 O py 8 0.511837 1 O py + + Vector 6 Occ=0.000000D+00 E= 2.130201D-01 + MO Center= 1.2D-12, 6.4D-15, -6.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.439875 1 O s 17 -1.051534 2 H s + 19 -1.051534 3 H s 9 -0.502499 1 O pz + 5 -0.211863 1 O pz + + Vector 7 Occ=0.000000D+00 E= 3.068679D-01 + MO Center= -8.8D-13, 6.8D-16, -6.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.413317 2 H s 19 -1.413317 3 H s + 7 0.840781 1 O px 3 0.325670 1 O px + + Vector 8 Occ=0.000000D+00 E= 1.031700D+00 + MO Center= 4.3D-13, 1.5D-15, -2.3D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.839456 2 H s 18 0.839456 3 H s + 7 -0.708873 1 O px 17 0.420741 2 H s + 19 -0.420741 3 H s 12 -0.344686 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.133391D+00 + MO Center= 1.6D-13, 6.3D-14, 2.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.584188 1 O s 2 -0.898597 1 O s + 9 0.756164 1 O pz 16 0.517739 2 H s + 18 0.517739 3 H s 5 -0.473141 1 O pz + 17 -0.436371 2 H s 19 -0.436371 3 H s + 13 -0.375971 1 O dyy 15 -0.317164 1 O dzz + + Vector 10 Occ=0.000000D+00 E= 1.168028D+00 + MO Center= -5.8D-15, 5.4D-14, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.035877 1 O py 4 -0.962973 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.178460D+00 + MO Center= -3.5D-13, -6.5D-14, -8.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.731771 1 O pz 16 0.694202 2 H s + 18 0.694202 3 H s 6 -0.411759 1 O s + 17 -0.368103 2 H s 19 -0.368103 3 H s + 9 -0.315484 1 O pz 10 0.249645 1 O dxx + + Vector 12 Occ=0.000000D+00 E= 1.385115D+00 + MO Center= 7.4D-13, -2.6D-16, 4.5D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.540981 1 O px 3 -1.040316 1 O px + 17 0.934735 2 H s 19 -0.934735 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.431197D+00 + MO Center= -9.6D-13, -4.5D-14, -3.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.637801 1 O s 2 -1.443498 1 O s + 9 -1.158296 1 O pz 17 -0.812292 2 H s + 19 -0.812292 3 H s 10 -0.643896 1 O dxx + 5 0.501202 1 O pz 15 -0.403630 1 O dzz + 16 -0.301210 2 H s 18 -0.301210 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.020566D+00 + MO Center= -7.8D-15, 3.7D-14, 1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.011299 1 O dzz 10 -0.563979 1 O dxx + 13 -0.385254 1 O dyy 6 -0.234069 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.030575D+00 + MO Center= -1.6D-14, -1.5D-14, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09544760 + + moments of inertia (a.u.) + ------------------ + 2.101816564460 0.000000000000 0.000000000000 + 0.000000000000 6.194723141920 0.000000000000 + 0.000000000000 0.000000000000 4.092906577460 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 + 2 H 1 0.57 0.47 0.10 + 3 H 1 0.57 0.47 0.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.865110 0.000000 0.000000 + + 2 2 0 0 -3.052348 0.000000 4.061128 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -5.357258 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -4.461569 0.000000 1.878647 + + stpr_wrt_fd_from_sq: overwrite of existing file:./vscf_h2o.hess + stpr_wrt_fd_dipole: overwrite of existing file./vscf_h2o.fd_ddipole + + HESSIAN: the one electron contributions are done in 0.0s + + + HESSIAN: 2-el 1st deriv. term done in 0.0s + + + HESSIAN: 2-el 2nd deriv. term done in 0.1s + + stpr_wrt_fd_from_sq: overwrite of existing file:./vscf_h2o.hess + stpr_wrt_fd_dipole: overwrite of existing file./vscf_h2o.fd_ddipole + + HESSIAN: the two electron contributions are done in 0.2s + + NWChem CPHF Module + ------------------ + + + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 70 + # of vectors = 9 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 90 + +residual= 0.00000008 + + +Iterative solution of linear equations + No. of variables 70 + No. of equations 9 + Maximum subspace 90 + Iterations 50 + Convergence 1.0D-04 + Start time 14.9 + + + iter nsub residual time + ---- ------ -------- --------- + 1 9 2.94D-01 14.9 + 2 18 1.01D-01 15.0 + 3 27 1.15D-02 15.0 + 4 36 1.41D-03 15.0 + 5 45 1.64D-04 15.1 + 6 54 1.37D-05 15.1 + HESSIAN: the CPHF contributions are done + stpr_wrt_fd_from_sq: overwrite of existing file:./vscf_h2o.hess + stpr_wrt_fd_dipole: overwrite of existing file./vscf_h2o.fd_ddipole + HESSIAN: the Hessian is done + + + Vibrational analysis via the FX method + + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross + + Vib: Default input used + + Nuclear Hessian passed symmetry test + + + + ---------------------------- Atom information ---------------------------- + atom # X Y Z mass + -------------------------------------------------------------------------- + O 1 0.0000000D+00 0.0000000D+00 2.1671678D-01 1.5994910D+01 + H 2 -1.4249786D+00 0.0000000D+00 -8.6686714D-01 1.0078250D+00 + H 3 1.4249786D+00 0.0000000D+00 -8.6686714D-01 1.0078250D+00 + -------------------------------------------------------------------------- + + + + + ---------------------------------------------------- + MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) + ---------------------------------------------------- + + + 1 2 3 4 5 6 7 8 9 + ----- ----- ----- ----- ----- + 1 4.90964D+01 + 2 -6.35606D-12-1.75527D-05 + 3 5.65464D-11-2.29519D-12 3.33999D+01 + 4 -9.77953D+01-8.90807D-12-5.62656D+01 4.22216D+02 + 5 1.16436D-11 3.49659D-05-9.87251D-12-4.28952D-11-1.66046D-04 + 6 -7.43657D+01 1.27148D-11-6.65294D+01 2.60205D+02-7.60787D-11 2.45161D+02 + 7 -9.77953D+01 1.24769D-11 5.62656D+01-3.26183D+01-1.51027D-11 3.60536D+01 4.22216D+02 + 8 1.36777D-11 3.49659D-05-3.12241D-12-2.44641D-12 2.67480D-05-2.18512D-11-5.20428D-11-1.66046D-04 + 9 7.43657D+01 9.87689D-12-6.65294D+01-3.60537D+01 3.06884D-11 1.98796D+01-2.60205D+02-7.00360D-11 2.45161D+02 + + + + ------------------------------------------------- + NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES + ------------------------------------------------- + (Frequencies expressed in cm-1) + + 1 2 3 4 5 6 + + Frequency -2.28 -2.26 -2.04 -0.26 0.01 0.28 + + 1 0.05612 0.00000 0.00000 -0.16454 0.00000 0.16635 + 2 0.00000 -0.00000 -0.08365 0.00000 0.23563 0.00000 + 3 -0.00496 -0.00000 0.00000 -0.16832 0.00000 -0.16482 + 4 -0.37893 -0.00001 0.00000 -0.16760 0.00000 0.18257 + 5 0.00001 -0.70436 0.66377 0.00000 0.23563 0.00000 + 6 0.56715 0.00001 0.00000 -0.16430 0.00000 -0.18615 + 7 -0.37893 -0.00001 0.00000 -0.16760 0.00000 0.18257 + 8 -0.00001 0.70436 0.66377 0.00000 0.23563 0.00000 + 9 -0.57708 -0.00001 0.00000 -0.17234 0.00000 -0.14349 + + 7 8 9 + + Frequency 1826.55 4070.47 4188.71 + + 1 -0.00000 -0.00000 0.06799 + 2 0.00000 0.00000 0.00000 + 3 -0.06776 0.04905 0.00000 + 4 -0.41302 -0.57055 -0.53954 + 5 0.00000 0.00000 0.00000 + 6 0.53768 -0.38922 -0.41028 + 7 0.41302 0.57055 -0.53954 + 8 0.00000 0.00000 0.00000 + 9 0.53768 -0.38922 0.41028 + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Derivative Dipole Moments (debye/angs) + Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] + ------ ---------- || ------------------ ------------------ ----------------- + 1 -2.284 || 1.668 0.000 0.000 + 2 -2.257 || -0.000 0.000 -0.000 + 3 -2.036 || 0.000 2.866 0.000 + 4 -0.261 || 0.012 -0.000 -0.000 + 5 0.006 || -0.000 -0.000 -0.000 + 6 0.275 || 0.062 0.000 0.000 + 7 1826.553 || 0.000 0.000 1.593 + 8 4070.466 || 0.000 0.000 -0.656 + 9 4188.711 || -1.173 0.000 0.000 + ---------------------------------------------------------------------------- + + + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Infra Red Intensities + Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] + ------ ---------- || -------------- ----------------- ---------- ----------- + 1 -2.284 || 0.120641 2.783 117.607 16.322 + 2 -2.257 || 0.000000 0.000 0.000 0.000 + 3 -2.036 || 0.356079 8.215 347.124 48.176 + 4 -0.261 || 0.000006 0.000 0.006 0.001 + 5 0.006 || 0.000000 0.000 0.000 0.000 + 6 0.275 || 0.000168 0.004 0.163 0.023 + 7 1826.553 || 0.110035 2.539 107.267 14.887 + 8 4070.466 || 0.018678 0.431 18.208 2.527 + 9 4188.711 || 0.059608 1.375 58.109 8.065 + ---------------------------------------------------------------------------- + + + + + + Vibrational analysis via the FX method + --- with translations and rotations projected out --- + --- via the Eckart algorithm --- + Projected Nuclear Hessian trans-rot subspace norm:1.5600D-32 + (should be close to zero!) + + +From the projected analysis +The Zero-Point Energy (Kcal/mol) = 14.42259364 + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09544760 + + moments of inertia (a.u.) + ------------------ + 2.101816564460 0.000000000000 0.000000000000 + 0.000000000000 6.194723141920 0.000000000000 + 0.000000000000 0.000000000000 4.092906577460 + + Rotational Constants + -------------------- + A= 28.641974 cm-1 ( 41.208491 K) + B= 14.708417 cm-1 ( 21.161658 K) + C= 9.717977 cm-1 ( 13.981688 K) + + + Temperature = 298.15K + frequency scaling parameter = 1.0000 + + Zero-Point correction to Energy = 14.411 kcal/mol ( 0.022966 au) + Thermal correction to Energy = 16.189 kcal/mol ( 0.025799 au) + Thermal correction to Enthalpy = 16.781 kcal/mol ( 0.026742 au) + + Total Entropy = 44.967 cal/mol-K + - Translational = 34.593 cal/mol-K (mol. weight = 18.0106) + - Rotational = 10.371 cal/mol-K (symmetry # = 2) + - Vibrational = 0.003 cal/mol-K + + Cv (constant volume heat capacity) = 5.982 cal/mol-K + - Translational = 2.979 cal/mol-K + - Rotational = 2.979 cal/mol-K + - Vibrational = 0.023 cal/mol-K + + + + ------------------------------------------------- + NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES + ------------------------------------------------- + (Projected Frequencies expressed in cm-1) + + 1 2 3 4 5 6 + + P.Frequency -0.00 0.00 0.00 0.00 0.00 0.00 + + 1 0.04504 0.00000 0.00000 0.00000 0.23573 -0.01737 + 2 0.00000 0.25004 0.00000 0.00000 0.00000 0.00000 + 3 -0.08476 0.00000 0.00000 0.00000 -0.00000 -0.21986 + 4 -0.36118 0.00000 0.00000 0.00000 0.23490 0.13924 + 5 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 + 6 0.44944 0.00000 0.00000 0.00000 0.00109 -0.42581 + 7 -0.36118 0.00000 0.00000 0.00000 0.23490 0.13924 + 8 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 + 9 -0.61896 0.00000 0.00000 0.00000 -0.00109 -0.01391 + + 7 8 9 + + P.Frequency 1826.55 4070.47 4188.71 + + 1 -0.00000 -0.00000 0.06799 + 2 0.00000 0.00000 0.00000 + 3 -0.06776 0.04905 0.00000 + 4 -0.41302 -0.57055 -0.53954 + 5 0.00000 0.00000 0.00000 + 6 0.53768 -0.38922 -0.41028 + 7 0.41302 0.57055 -0.53954 + 8 0.00000 0.00000 0.00000 + 9 0.53768 -0.38922 0.41028 + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) + Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] + ------ ---------- || ------------------ ------------------ ----------------- + 1 -0.000 || 1.558 -0.000 0.000 + 2 0.000 || -0.000 -0.959 -0.000 + 3 0.000 || 0.000 1.910 0.000 + 4 0.000 || 0.000 1.910 0.000 + 5 0.000 || -0.003 0.000 0.000 + 6 0.000 || 0.601 0.000 -0.000 + 7 1826.553 || 0.000 0.000 1.593 + 8 4070.466 || 0.000 0.000 -0.656 + 9 4188.710 || -1.173 0.000 -0.000 + ---------------------------------------------------------------------------- + + + + + + ---------------------------------------------------------------------------- + Normal Eigenvalue || Projected Infra Red Intensities + Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] + ------ ---------- || -------------- ----------------- ---------- ----------- + 1 -0.000 || 0.105182 2.427 102.536 14.231 + 2 0.000 || 0.039851 0.919 38.848 5.392 + 3 0.000 || 0.158114 3.648 154.138 21.392 + 4 0.000 || 0.158114 3.648 154.138 21.392 + 5 0.000 || 0.000000 0.000 0.000 0.000 + 6 0.000 || 0.015633 0.361 15.240 2.115 + 7 1826.553 || 0.110035 2.539 107.267 14.887 + 8 4070.466 || 0.018678 0.431 18.208 2.527 + 9 4188.710 || 0.059608 1.375 58.109 8.065 + ---------------------------------------------------------------------------- + + + + vib:animation F + + Reading diagonal energy data for restart... + + + evaluating wavefunction at original geometry... + + + NWChem SCF Module + ----------------- + + + + ao basis = "ao basis" + functions = 19 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + + + Symmetry analysis of basis + -------------------------- + + a1 10 + a2 1 + b1 5 + b2 3 + + + Forming initial guess at 15.1s + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + + Starting SCF solution at 15.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -76.0107465085 8.00D-08 4.10D-08 15.1 + + + Final RHF results + ------------------ + + Total SCF energy = -76.010746508478 + One-electron energy = -123.224061776631 + Two-electron energy = 37.924747558223 + Nuclear repulsion energy = 9.288567709929 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + Final eigenvalues + ----------------- + + 1 + 1 -20.5579 + 2 -1.3461 + 3 -0.7143 + 4 -0.5708 + 5 -0.4982 + 6 0.2130 + 7 0.3069 + 8 1.0317 + 9 1.1334 + 10 1.1680 + 11 1.1785 + 12 1.3851 + 13 1.4312 + 14 2.0206 + 15 2.0306 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.346132D+00 Symmetry=a1 + MO Center= 1.8D-13, 1.5D-14, -5.9D-02, r^2= 5.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.475759 1 O s 6 0.435320 1 O s + 1 -0.209533 1 O s + + Vector 3 Occ=2.000000D+00 E=-7.142698D-01 Symmetry=b1 + MO Center= -1.9D-13, -2.0D-27, -1.0D-01, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.508915 1 O px 7 0.303868 1 O px + 16 -0.232453 2 H s 18 0.232453 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.707974D-01 Symmetry=a1 + MO Center= -5.2D-18, 5.2D-28, 1.8D-01, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.557775 1 O pz 9 0.404864 1 O pz + 6 0.325429 1 O s 2 0.163641 1 O s + + Vector 5 Occ=2.000000D+00 E=-4.982096D-01 Symmetry=b2 + MO Center= 3.0D-14, -6.4D-14, 9.5D-02, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.639266 1 O py 8 0.511837 1 O py + + Vector 6 Occ=0.000000D+00 E= 2.130201D-01 Symmetry=a1 + MO Center= -1.1D-16, 8.6D-16, -6.5D-01, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.439875 1 O s 17 -1.051534 2 H s + 19 -1.051534 3 H s 9 -0.502499 1 O pz + 5 -0.211863 1 O pz + + Vector 7 Occ=0.000000D+00 E= 3.068679D-01 Symmetry=b1 + MO Center= -8.4D-15, 6.8D-16, -6.2D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.413317 2 H s 19 -1.413317 3 H s + 7 0.840781 1 O px 3 0.325670 1 O px + + Vector 8 Occ=0.000000D+00 E= 1.031700D+00 Symmetry=b1 + MO Center= 4.6D-13, 1.5D-15, -2.3D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.839456 2 H s 18 0.839456 3 H s + 7 -0.708873 1 O px 17 0.420741 2 H s + 19 -0.420741 3 H s 12 -0.344686 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.133391D+00 Symmetry=a1 + MO Center= -8.7D-15, 1.5D-16, 2.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.584188 1 O s 2 -0.898597 1 O s + 9 0.756164 1 O pz 16 0.517739 2 H s + 18 0.517739 3 H s 5 -0.473141 1 O pz + 17 -0.436371 2 H s 19 -0.436371 3 H s + 13 -0.375971 1 O dyy 15 -0.317164 1 O dzz + + Vector 10 Occ=0.000000D+00 E= 1.168028D+00 Symmetry=b2 + MO Center= -5.8D-15, 1.2D-13, 1.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.035877 1 O py 4 -0.962973 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.178460D+00 Symmetry=a1 + MO Center= -4.4D-13, -6.5D-14, -8.7D-02, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.731771 1 O pz 16 0.694202 2 H s + 18 0.694202 3 H s 6 -0.411759 1 O s + 17 -0.368103 2 H s 19 -0.368103 3 H s + 9 -0.315484 1 O pz 10 0.249645 1 O dxx + + Vector 12 Occ=0.000000D+00 E= 1.385115D+00 Symmetry=b1 + MO Center= 4.1D-14, 8.8D-29, 4.5D-02, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.540981 1 O px 3 -1.040316 1 O px + 17 0.934735 2 H s 19 -0.934735 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.431197D+00 Symmetry=a1 + MO Center= 2.6D-14, -4.6D-14, -3.9D-01, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.637801 1 O s 2 -1.443498 1 O s + 9 -1.158296 1 O pz 17 -0.812292 2 H s + 19 -0.812292 3 H s 10 -0.643896 1 O dxx + 5 0.501202 1 O pz 15 -0.403630 1 O dzz + 16 -0.301210 2 H s 18 -0.301210 3 H s + + Vector 14 Occ=0.000000D+00 E= 2.020566D+00 Symmetry=a1 + MO Center= -7.3D-15, 3.7D-14, 1.6D-01, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.011299 1 O dzz 10 -0.563979 1 O dxx + 13 -0.385254 1 O dyy 6 -0.234069 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.030575D+00 Symmetry=a2 + MO Center= -1.6D-14, -1.5D-15, 1.1D-01, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.732051 1 O dxy + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09544760 + + moments of inertia (a.u.) + ------------------ + 2.101816564460 0.000000000000 0.000000000000 + 0.000000000000 6.194723141920 0.000000000000 + 0.000000000000 0.000000000000 4.092906577460 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.87 2.00 0.90 2.91 0.91 2.07 0.08 + 2 H 1 0.57 0.47 0.10 + 3 H 1 0.57 0.47 0.10 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.865110 0.000000 0.000000 + + 2 2 0 0 -3.052348 0.000000 4.061128 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -5.357258 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -4.461569 0.000000 1.878647 + + NWChem Property Module + ---------------------- + + + + ------------- + Dipole Moment + ------------- + + Center of mass (in au) is the expansion point + X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + + Dipole moment 0.8651100730 A.U. + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8651100730 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 A.U. + Total dipole 0.8651100730 A.U. + + Dipole moment 2.1989070930 Debye(s) + DMX 0.0000000000 DMXEFC 0.0000000000 + DMY 0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1989070930 DMZEFC 0.0000000000 + -EFC- dipole 0.0000000000 DEBYE(S) + Total dipole 2.1989070930 DEBYE(S) + + 1 a.u. = 2.541766 Debyes Starting pair coupling potential on a square grid @@ -13912,8 +14792,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -13927,7 +14807,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 7.9s + Forming initial guess at 15.2s Loading old vectors from job with title : @@ -13935,7 +14815,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 7.9s + Starting SCF solution at 15.2s @@ -13950,50 +14830,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.3063930198 2.27D+00 8.69D-01 7.3 - 2 -74.5375003238 5.70D-01 2.03D-01 7.3 - 3 -74.5563157418 1.54D-01 6.63D-02 7.4 - 4 -74.5574907370 1.01D-02 3.62D-03 7.4 - 5 -74.5574991500 8.31D-05 2.93D-05 7.4 - 6 -74.5574991507 2.90D-08 1.26D-08 7.5 + 1 -74.3690035317 1.93D+00 5.97D-01 15.1 + 2 -74.5393638079 5.32D-01 1.94D-01 15.2 + 3 -74.5565158417 1.44D-01 7.28D-02 15.2 + 4 -74.5574940612 7.50D-03 3.01D-03 15.3 + 5 -74.5574991508 2.16D-05 7.89D-06 15.4 + 6 -74.5574991508 5.78D-08 2.59D-08 15.4 Final RHF results ------------------ - Total SCF energy = -74.557499150675 - One-electron energy = -130.584847372861 - Two-electron energy = 41.086068990089 - Nuclear repulsion energy = 14.941279232096 + Total SCF energy = -74.557499150819 + One-electron energy = -130.584847376724 + Two-electron energy = 41.086068993911 + Nuclear repulsion energy = 14.941279231995 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5862 - 2 -1.6062 - 3 -0.8576 - 4 -0.6164 - 5 -0.5399 - 6 0.2266 - 7 0.3379 - 8 0.9813 - 9 1.1025 - 10 1.1370 - 11 1.3270 - 12 1.5278 - 13 1.9552 - 14 2.0133 - 15 2.0191 + 1 -20.5862 + 2 -1.6062 + 3 -0.8576 + 4 -0.6164 + 5 -0.5399 + 6 0.2266 + 7 0.3379 + 8 0.9813 + 9 1.1025 + 10 1.1370 + 11 1.3270 + 12 1.5278 + 13 1.9552 + 14 2.0133 + 15 2.0191 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.606241D+00 - MO Center= -1.8D-01, -7.1D-15, -1.1D-01, r^2= 3.3D-01 + MO Center= -1.8D-01, 7.1D-15, -1.1D-01, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.428338 1 O s 16 0.381713 2 H s @@ -14001,7 +14881,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.172090 1 O px Vector 3 Occ=2.000000D+00 E=-8.575899D-01 - MO Center= 2.8D-01, -1.6D-14, -1.7D-02, r^2= 5.1D-01 + MO Center= 2.8D-01, 1.8D-15, -1.7D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.539582 1 O px 6 0.310086 1 O s @@ -14009,7 +14889,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.188741 1 O px Vector 4 Occ=2.000000D+00 E=-6.164095D-01 - MO Center= -1.1D-02, 8.7D-16, 2.3D-01, r^2= 5.9D-01 + MO Center= -1.1D-02, 1.2D-14, 2.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.584340 1 O pz 9 0.361569 1 O pz @@ -14017,13 +14897,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.170545 3 H s Vector 5 Occ=2.000000D+00 E=-5.399355D-01 - MO Center= -3.2D-02, 8.4D-14, 7.1D-02, r^2= 5.7D-01 + MO Center= -3.2D-02, -6.7D-14, 7.1D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.667728 1 O py 8 0.480033 1 O py Vector 6 Occ=0.000000D+00 E= 2.266069D-01 - MO Center= 6.0D-01, -1.4D-14, -6.3D-01, r^2= 2.2D+00 + MO Center= 6.0D-01, 8.6D-15, -6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.741497 1 O s 19 -1.347327 3 H s @@ -14031,7 +14911,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.327646 1 O px 3 0.175985 1 O px Vector 7 Occ=0.000000D+00 E= 3.379005D-01 - MO Center= -4.6D-01, -1.2D-14, -5.0D-01, r^2= 2.7D+00 + MO Center= -4.6D-01, 7.5D-15, -5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 3.016810 2 H s 6 -1.813778 1 O s @@ -14039,7 +14919,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.221794 1 O px Vector 8 Occ=0.000000D+00 E= 9.812646D-01 - MO Center= 2.9D-01, 1.4D-15, 2.8D-01, r^2= 1.3D+00 + MO Center= 2.9D-01, 9.0D-16, 2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.239094 2 H s 6 -1.194717 1 O s @@ -14048,23 +14928,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.505458 1 O pz Vector 9 Occ=0.000000D+00 E= 1.102534D+00 - MO Center= 2.4D-01, -8.6D-15, -5.0D-02, r^2= 1.4D+00 + MO Center= 2.4D-01, 8.1D-15, -5.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.024541 3 H s 9 0.792843 1 O pz 19 -0.672576 3 H s 2 -0.469022 1 O s 5 -0.334644 1 O pz 17 0.307840 2 H s 6 0.306299 1 O s 12 -0.268299 1 O dxz - 13 -0.221176 1 O dyy 3 -0.220988 1 O px + 3 -0.220988 1 O px 13 -0.221176 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.137012D+00 - MO Center= -1.4D-02, -2.2D-14, 1.0D-01, r^2= 1.2D+00 + MO Center= -1.4D-02, 1.4D-14, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.050850 1 O py 4 -0.941342 1 O py Vector 11 Occ=0.000000D+00 E= 1.326980D+00 - MO Center= 1.0D-01, 3.2D-15, 3.1D-02, r^2= 1.4D+00 + MO Center= 1.0D-01, 7.0D-17, 3.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.617638 1 O px 17 1.370861 2 H s @@ -14074,7 +14954,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.222469 1 O s Vector 12 Occ=0.000000D+00 E= 1.527808D+00 - MO Center= -2.2D-01, 3.0D-14, -1.9D-01, r^2= 1.6D+00 + MO Center= -2.2D-01, -2.5D-14, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.582438 1 O s 17 -2.633288 2 H s @@ -14084,7 +14964,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.371023 3 H s 13 -0.339972 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.955210D+00 - MO Center= -1.4D-01, 8.1D-15, 5.5D-02, r^2= 7.1D-01 + MO Center= -1.4D-01, -7.7D-15, 5.5D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.535516 1 O s 17 -1.084555 2 H s @@ -14094,13 +14974,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.279121 1 O px 9 -0.201179 1 O pz Vector 14 Occ=0.000000D+00 E= 2.013297D+00 - MO Center= -2.5D-02, 1.4D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= -2.5D-02, -2.7D-15, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.716976 1 O dxy 14 0.213995 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.019141D+00 - MO Center= -2.9D-02, -5.4D-14, 1.0D-01, r^2= 6.3D-01 + MO Center= -2.9D-02, 4.5D-14, 1.0D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.843899 1 O dzz 13 -0.717697 1 O dyy @@ -14115,9 +14995,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.250930322841 0.000000000000 1.155829088826 - 0.000000000000 3.703474162551 0.000000000000 - 1.155829088826 0.000000000000 2.452543839710 + 1.250930323231 0.000000000000 1.155829088768 + 0.000000000000 3.703474162322 0.000000000000 + 1.155829088768 0.000000000000 2.452543839091 Mulliken analysis of the total density -------------------------------------- @@ -14133,17 +15013,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.254135 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.750686 0.000000 0.265581 2 2 0 0 -3.138242 0.000000 2.416768 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.361314 0.000000 -1.080451 2 0 2 0 -4.823739 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.171862 0.000000 1.140517 NWChem Property Module @@ -14158,19 +15038,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7925366456 A.U. - DMX 0.2541345481 DMXEFC 0.0000000000 + Dipole moment 0.7925366317 A.U. + DMX 0.2541345475 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7506863300 DMZEFC 0.0000000000 + DMZ -0.7506863155 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7925366456 A.U. + Total dipole 0.7925366317 A.U. - Dipole moment 2.0144424458 Debye(s) - DMX 0.6459504726 DMXEFC 0.0000000000 + Dipole moment 2.0144424106 Debye(s) + DMX 0.6459504708 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9080687499 DMZEFC 0.0000000000 + DMZ -1.9080687133 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0144424458 DEBYE(S) + Total dipole 2.0144424106 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -14188,8 +15068,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -14203,7 +15083,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 8.1s + Forming initial guess at 15.5s Loading old vectors from job with title : @@ -14211,7 +15091,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 8.1s + Starting SCF solution at 15.5s @@ -14226,48 +15106,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.9018792368 1.82D-01 6.35D-02 7.5 - 2 -74.9034239168 7.63D-03 3.38D-03 7.5 - 3 -74.9034297925 2.80D-05 9.34D-06 7.6 - 4 -74.9034297926 9.19D-08 6.56D-08 7.6 + 1 -74.9018792377 1.82D-01 6.35D-02 15.5 + 2 -74.9034239172 7.63D-03 3.38D-03 15.5 + 3 -74.9034297929 2.80D-05 9.34D-06 15.6 + 4 -74.9034297930 9.19D-08 6.56D-08 15.7 Final RHF results ------------------ - Total SCF energy = -74.903429792609 - One-electron energy = -129.547880240367 - Two-electron energy = 40.645985545436 - Nuclear repulsion energy = 13.998464902323 + Total SCF energy = -74.903429792982 + One-electron energy = -129.547880239511 + Two-electron energy = 40.645985545050 + Nuclear repulsion energy = 13.998464901480 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5644 - 2 -1.5839 - 3 -0.8380 - 4 -0.6079 - 5 -0.5337 - 6 0.2198 - 7 0.3350 - 8 0.9812 - 9 1.0876 - 10 1.1438 - 11 1.3213 - 12 1.5194 - 13 1.9360 - 14 2.0105 - 15 2.0107 + 1 -20.5644 + 2 -1.5839 + 3 -0.8380 + 4 -0.6079 + 5 -0.5337 + 6 0.2198 + 7 0.3350 + 8 0.9812 + 9 1.0876 + 10 1.1438 + 11 1.3213 + 12 1.5194 + 13 1.9360 + 14 2.0105 + 15 2.0107 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.583862D+00 - MO Center= -1.8D-01, -7.9D-15, -1.1D-01, r^2= 3.4D-01 + MO Center= -1.8D-01, 8.2D-15, -1.1D-01, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.437861 1 O s 16 0.363398 2 H s @@ -14275,7 +15155,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.174960 1 O s 3 -0.168217 1 O px Vector 3 Occ=2.000000D+00 E=-8.380381D-01 - MO Center= 2.7D-01, -1.6D-14, -1.2D-02, r^2= 5.3D-01 + MO Center= 2.7D-01, 3.6D-15, -1.2D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.528955 1 O px 6 0.311870 1 O s @@ -14283,7 +15163,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.199237 1 O px Vector 4 Occ=2.000000D+00 E=-6.078566D-01 - MO Center= -7.3D-04, 1.3D-15, 2.1D-01, r^2= 6.2D-01 + MO Center= -7.3D-04, 1.1D-14, 2.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575218 1 O pz 9 0.368247 1 O pz @@ -14291,13 +15171,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.168479 1 O s Vector 5 Occ=2.000000D+00 E=-5.337481D-01 - MO Center= -3.3D-02, 8.6D-14, 7.4D-02, r^2= 5.7D-01 + MO Center= -3.3D-02, -7.1D-14, 7.4D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.662613 1 O py 8 0.485730 1 O py Vector 6 Occ=0.000000D+00 E= 2.197935D-01 - MO Center= 6.2D-01, -1.3D-14, -6.3D-01, r^2= 2.1D+00 + MO Center= 6.2D-01, 7.9D-15, -6.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.627848 1 O s 19 -1.328082 3 H s @@ -14305,7 +15185,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.336968 1 O px 3 0.187746 1 O px Vector 7 Occ=0.000000D+00 E= 3.350327D-01 - MO Center= -5.2D-01, -1.2D-14, -5.2D-01, r^2= 2.6D+00 + MO Center= -5.2D-01, 7.6D-15, -5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.893218 2 H s 6 -1.766219 1 O s @@ -14313,7 +15193,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.220886 1 O px Vector 8 Occ=0.000000D+00 E= 9.812027D-01 - MO Center= 3.7D-01, 1.5D-15, 1.9D-01, r^2= 1.3D+00 + MO Center= 3.7D-01, -9.9D-17, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.072870 1 O px 6 -1.041234 1 O s @@ -14322,7 +15202,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.466180 1 O pz 19 0.250460 3 H s Vector 9 Occ=0.000000D+00 E= 1.087620D+00 - MO Center= 2.8D-01, -1.2D-14, -2.2D-03, r^2= 1.4D+00 + MO Center= 2.8D-01, 1.0D-14, -2.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.912603 3 H s 9 0.867106 1 O pz @@ -14332,13 +15212,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.260956 1 O px 12 -0.260224 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.143786D+00 - MO Center= -1.5D-02, -2.2D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.5D-02, 1.5D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.048325 1 O py 4 -0.945135 1 O py Vector 11 Occ=0.000000D+00 E= 1.321296D+00 - MO Center= 1.7D-02, 2.3D-15, 8.7D-02, r^2= 1.4D+00 + MO Center= 1.7D-02, 8.3D-16, 8.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.618793 1 O px 17 1.330713 2 H s @@ -14347,7 +15227,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.470635 1 O pz 16 0.361137 2 H s Vector 12 Occ=0.000000D+00 E= 1.519421D+00 - MO Center= -2.0D-01, 3.2D-14, -2.2D-01, r^2= 1.6D+00 + MO Center= -2.0D-01, -2.7D-14, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.346706 1 O s 17 -2.443438 2 H s @@ -14357,7 +15237,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.373933 3 H s 13 -0.322368 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.936007D+00 - MO Center= -1.7D-01, 6.5D-15, 2.6D-02, r^2= 7.3D-01 + MO Center= -1.7D-01, -8.3D-15, 2.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.610843 1 O s 17 -1.149250 2 H s @@ -14367,7 +15247,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.342732 1 O px 9 -0.218946 1 O pz Vector 14 Occ=0.000000D+00 E= 2.010489D+00 - MO Center= -2.1D-02, -4.1D-14, 1.2D-01, r^2= 6.2D-01 + MO Center= -2.1D-02, -5.4D-14, 1.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.918732 1 O dzz 13 -0.627100 1 O dyy @@ -14376,7 +15256,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.217729 1 O s Vector 15 Occ=0.000000D+00 E= 2.010743D+00 - MO Center= -2.1D-02, -3.1D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= -2.1D-02, 9.7D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.684766 1 O dxy 14 0.393885 1 O dyz @@ -14384,13 +15264,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.366383134431 0.000000000000 1.214827833996 - 0.000000000000 4.042272842343 0.000000000000 - 1.214827833996 0.000000000000 2.675889707912 + 1.366383134884 0.000000000000 1.214827833979 + 0.000000000000 4.042272842422 0.000000000000 + 1.214827833979 0.000000000000 2.675889707539 Mulliken analysis of the total density -------------------------------------- @@ -14406,17 +15286,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.247411 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.766689 0.000000 0.230170 2 2 0 0 -3.120416 0.000000 2.638380 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.386968 0.000000 -1.137359 2 0 2 0 -4.897728 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.212740 0.000000 1.241956 NWChem Property Module @@ -14429,21 +15309,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8056207375 A.U. - DMX 0.2474114269 DMXEFC 0.0000000000 + Dipole moment 0.8056207376 A.U. + DMX 0.2474114268 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7666892190 DMZEFC 0.0000000000 + DMZ -0.7666892191 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8056207375 A.U. + Total dipole 0.8056207376 A.U. - Dipole moment 2.0476991417 Debye(s) - DMX 0.6288618737 DMXEFC 0.0000000000 + Dipole moment 2.0476991419 Debye(s) + DMX 0.6288618735 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9487443441 DMZEFC 0.0000000000 + DMZ -1.9487443444 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0476991417 DEBYE(S) + Total dipole 2.0476991419 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -14461,8 +15341,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -14476,7 +15356,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 8.2s + Forming initial guess at 15.8s Loading old vectors from job with title : @@ -14484,7 +15364,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 8.2s + Starting SCF solution at 15.8s @@ -14499,48 +15379,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.1660388673 1.76D-01 5.76D-02 7.6 - 2 -75.1675308610 7.81D-03 3.43D-03 7.7 - 3 -75.1675371356 2.92D-05 9.67D-06 7.7 - 4 -75.1675371357 1.79D-08 8.63D-09 7.7 + 1 -75.1660388672 1.76D-01 5.76D-02 15.8 + 2 -75.1675308609 7.81D-03 3.43D-03 15.8 + 3 -75.1675371355 2.92D-05 9.67D-06 15.9 + 4 -75.1675371356 1.79D-08 8.63D-09 16.0 Final RHF results ------------------ - Total SCF energy = -75.167537135696 - One-electron energy = -128.573077926607 - Two-electron energy = 40.229149776990 - Nuclear repulsion energy = 13.176391013921 + Total SCF energy = -75.167537135597 + One-electron energy = -128.573077927385 + Two-electron energy = 40.229149777306 + Nuclear repulsion energy = 13.176391014482 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5516 - 2 -1.5589 - 3 -0.8191 - 4 -0.5996 - 5 -0.5282 - 6 0.2123 - 7 0.3323 - 8 0.9761 - 9 1.0790 - 10 1.1494 - 11 1.3167 - 12 1.5100 - 13 1.9094 - 14 2.0053 - 15 2.0088 + 1 -20.5516 + 2 -1.5589 + 3 -0.8191 + 4 -0.5996 + 5 -0.5282 + 6 0.2123 + 7 0.3323 + 8 0.9761 + 9 1.0790 + 10 1.1494 + 11 1.3167 + 12 1.5100 + 13 1.9094 + 14 2.0053 + 15 2.0088 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.558914D+00 - MO Center= -1.9D-01, -8.5D-15, -1.1D-01, r^2= 3.5D-01 + MO Center= -1.9D-01, 8.5D-15, -1.1D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.445931 1 O s 16 0.344329 2 H s @@ -14548,7 +15428,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.181800 1 O pz 3 -0.163102 1 O px Vector 3 Occ=2.000000D+00 E=-8.191283D-01 - MO Center= 2.7D-01, -1.6D-14, -5.9D-03, r^2= 5.5D-01 + MO Center= 2.7D-01, 4.0D-15, -5.9D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.519637 1 O px 6 0.313379 1 O s @@ -14556,7 +15436,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.209228 1 O px 5 0.157326 1 O pz Vector 4 Occ=2.000000D+00 E=-5.995586D-01 - MO Center= 1.1D-02, 1.8D-15, 1.9D-01, r^2= 6.5D-01 + MO Center= 1.1D-02, 9.5D-15, 1.9D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.566134 1 O pz 9 0.373700 1 O pz @@ -14564,13 +15444,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.163679 1 O s Vector 5 Occ=2.000000D+00 E=-5.282110D-01 - MO Center= -3.4D-02, 8.6D-14, 7.7D-02, r^2= 5.8D-01 + MO Center= -3.4D-02, -7.1D-14, 7.7D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.658366 1 O py 8 0.490448 1 O py Vector 6 Occ=0.000000D+00 E= 2.123371D-01 - MO Center= 6.5D-01, -1.1D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= 6.5D-01, 7.2D-15, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.517807 1 O s 19 -1.306789 3 H s @@ -14579,7 +15459,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.159616 1 O pz Vector 7 Occ=0.000000D+00 E= 3.322575D-01 - MO Center= -5.8D-01, -1.2D-14, -5.4D-01, r^2= 2.5D+00 + MO Center= -5.8D-01, 7.6D-15, -5.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.780726 2 H s 6 -1.722693 1 O s @@ -14587,7 +15467,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.220471 1 O px Vector 8 Occ=0.000000D+00 E= 9.761192D-01 - MO Center= 4.7D-01, 2.0D-15, 5.3D-02, r^2= 1.3D+00 + MO Center= 4.7D-01, -6.6D-16, 5.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.920942 1 O px 6 -0.915491 1 O s @@ -14596,7 +15476,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.477255 3 H s 5 -0.412900 1 O pz Vector 9 Occ=0.000000D+00 E= 1.078992D+00 - MO Center= 3.0D-01, -1.3D-14, 9.7D-02, r^2= 1.5D+00 + MO Center= 3.0D-01, 1.3D-14, 9.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.939938 1 O pz 19 -0.790422 3 H s @@ -14606,13 +15486,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.284927 1 O px 12 -0.240435 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.149431D+00 - MO Center= -1.5D-02, -2.5D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.5D-02, 1.6D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.046217 1 O py 4 -0.948325 1 O py Vector 11 Occ=0.000000D+00 E= 1.316663D+00 - MO Center= -5.6D-02, 1.3D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= -5.6D-02, 1.0D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.606785 1 O px 17 1.284658 2 H s @@ -14621,7 +15501,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.438742 1 O pz 16 0.388171 2 H s Vector 12 Occ=0.000000D+00 E= 1.510032D+00 - MO Center= -1.8D-01, 3.6D-14, -2.4D-01, r^2= 1.6D+00 + MO Center= -1.8D-01, -2.9D-14, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.117872 1 O s 17 -2.264347 2 H s @@ -14631,7 +15511,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.379331 3 H s 13 -0.307785 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.909417D+00 - MO Center= -2.0D-01, 3.2D-15, -3.3D-03, r^2= 7.4D-01 + MO Center= -2.0D-01, -6.2D-15, -3.3D-03, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.621450 1 O s 17 -1.176900 2 H s @@ -14641,7 +15521,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.315854 1 O dzz 16 0.292266 2 H s Vector 14 Occ=0.000000D+00 E= 2.005349D+00 - MO Center= -1.7D-02, -4.9D-14, 1.3D-01, r^2= 6.2D-01 + MO Center= -1.7D-02, 3.8D-14, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.963397 1 O dzz 13 -0.542080 1 O dyy @@ -14649,7 +15529,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.151118 2 H s Vector 15 Occ=0.000000D+00 E= 2.008818D+00 - MO Center= -1.8D-02, 3.9D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.8D-02, 3.0D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.648820 1 O dxy 14 0.524555 1 O dyz @@ -14661,9 +15541,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.487621788506 0.000000000000 1.273826580652 - 0.000000000000 4.397898505124 0.000000000000 - 1.273826580652 0.000000000000 2.910276716618 + 1.487621788710 0.000000000000 1.273826580527 + 0.000000000000 4.397898504613 0.000000000000 + 1.273826580527 0.000000000000 2.910276715904 Mulliken analysis of the total density -------------------------------------- @@ -14679,17 +15559,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.240014 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.781993 0.000000 0.194759 2 2 0 0 -3.098854 0.000000 2.870947 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.412675 0.000000 -1.194267 2 0 2 0 -4.968584 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.248803 0.000000 1.348817 NWChem Property Module @@ -14705,18 +15585,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8179973080 A.U. - DMX 0.2400135744 DMXEFC 0.0000000000 + DMX 0.2400135743 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.7819930179 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8179973080 A.U. - Dipole moment 2.0791574838 Debye(s) - DMX 0.6100582661 DMXEFC 0.0000000000 + Dipole moment 2.0791574839 Debye(s) + DMX 0.6100582659 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9876430149 DMZEFC 0.0000000000 + DMZ -1.9876430150 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0791574838 DEBYE(S) + Total dipole 2.0791574839 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -14734,8 +15614,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -14749,7 +15629,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 8.4s + Forming initial guess at 16.1s Loading old vectors from job with title : @@ -14757,7 +15637,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 8.4s + Starting SCF solution at 16.1s @@ -14772,48 +15652,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.3676707709 1.71D-01 6.14D-02 7.8 - 2 -75.3691157296 7.99D-03 3.41D-03 7.8 - 3 -75.3691223132 3.13D-05 1.11D-05 7.8 - 4 -75.3691223133 2.26D-08 1.09D-08 7.9 + 1 -75.3676707710 1.71D-01 6.14D-02 16.1 + 2 -75.3691157297 7.99D-03 3.41D-03 16.1 + 3 -75.3691223133 3.13D-05 1.11D-05 16.2 + 4 -75.3691223134 2.26D-08 1.09D-08 16.3 Final RHF results ------------------ - Total SCF energy = -75.369122313303 - One-electron energy = -127.656709971621 - Two-electron energy = 39.835261707223 - Nuclear repulsion energy = 12.452325951094 + Total SCF energy = -75.369122313383 + One-electron energy = -127.656709971567 + Two-electron energy = 39.835261707184 + Nuclear repulsion energy = 12.452325951000 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5449 - 2 -1.5326 - 3 -0.8010 - 4 -0.5914 - 5 -0.5232 - 6 0.2043 - 7 0.3295 - 8 0.9670 - 9 1.0765 - 10 1.1541 - 11 1.3124 - 12 1.5004 - 13 1.8751 - 14 2.0032 - 15 2.0079 + 1 -20.5449 + 2 -1.5326 + 3 -0.8010 + 4 -0.5914 + 5 -0.5232 + 6 0.2043 + 7 0.3295 + 8 0.9670 + 9 1.0765 + 10 1.1541 + 11 1.3124 + 12 1.5004 + 13 1.8751 + 14 2.0032 + 15 2.0079 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.532620D+00 - MO Center= -1.9D-01, -9.2D-15, -1.0D-01, r^2= 3.6D-01 + MO Center= -1.9D-01, 8.8D-15, -1.0D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.452565 1 O s 16 0.325106 2 H s @@ -14821,7 +15701,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.172289 1 O pz 3 -0.157085 1 O px Vector 3 Occ=2.000000D+00 E=-8.009526D-01 - MO Center= 2.6D-01, -1.5D-14, 6.3D-04, r^2= 5.7D-01 + MO Center= 2.6D-01, 4.3D-15, 6.3D-04, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511259 1 O px 6 0.314320 1 O s @@ -14829,7 +15709,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.203338 3 H s 5 0.171373 1 O pz Vector 4 Occ=2.000000D+00 E=-5.914097D-01 - MO Center= 2.5D-02, 2.2D-15, 1.7D-01, r^2= 6.8D-01 + MO Center= 2.5D-02, 8.1D-15, 1.7D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.556930 1 O pz 9 0.377949 1 O pz @@ -14837,13 +15717,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.159051 1 O s Vector 5 Occ=2.000000D+00 E=-5.232388D-01 - MO Center= -3.4D-02, 8.5D-14, 7.9D-02, r^2= 5.8D-01 + MO Center= -3.4D-02, -7.0D-14, 7.9D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.654899 1 O py 8 0.494297 1 O py Vector 6 Occ=0.000000D+00 E= 2.042912D-01 - MO Center= 6.7D-01, -1.0D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= 6.7D-01, 6.4D-15, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.412203 1 O s 19 -1.282509 3 H s @@ -14852,7 +15732,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.169529 1 O pz Vector 7 Occ=0.000000D+00 E= 3.294825D-01 - MO Center= -6.3D-01, -1.2D-14, -5.6D-01, r^2= 2.4D+00 + MO Center= -6.3D-01, 7.5D-15, -5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.676092 2 H s 6 -1.679501 1 O s @@ -14860,7 +15740,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.220567 1 O px Vector 8 Occ=0.000000D+00 E= 9.670371D-01 - MO Center= 5.6D-01, 2.7D-15, -9.3D-02, r^2= 1.3D+00 + MO Center= 5.6D-01, -1.1D-15, -9.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.992316 3 H s 6 0.821732 1 O s @@ -14870,7 +15750,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.173432 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.076504D+00 - MO Center= 3.1D-01, -1.6D-14, 2.1D-01, r^2= 1.5D+00 + MO Center= 3.1D-01, 1.6D-14, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.985600 1 O pz 19 -0.743910 3 H s @@ -14880,13 +15760,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.295476 1 O px 6 0.229038 1 O s Vector 10 Occ=0.000000D+00 E= 1.154070D+00 - MO Center= -1.6D-02, -2.7D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.6D-02, 1.5D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.044480 1 O py 4 -0.950969 1 O py Vector 11 Occ=0.000000D+00 E= 1.312357D+00 - MO Center= -1.2D-01, 1.1D-15, 1.8D-01, r^2= 1.3D+00 + MO Center= -1.2D-01, 6.9D-16, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.588650 1 O px 17 1.237959 2 H s @@ -14895,7 +15775,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.416697 2 H s 9 -0.397322 1 O pz Vector 12 Occ=0.000000D+00 E= 1.500380D+00 - MO Center= -1.5D-01, 3.8D-14, -2.7D-01, r^2= 1.5D+00 + MO Center= -1.5D-01, -3.0D-14, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.889836 1 O s 17 -2.091462 2 H s @@ -14905,7 +15785,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.362721 1 O px 13 -0.294890 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.875113D+00 - MO Center= -2.4D-01, -1.1D-16, -3.3D-02, r^2= 7.4D-01 + MO Center= -2.4D-01, -4.1D-15, -3.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.593293 1 O s 17 -1.183354 2 H s @@ -14915,14 +15795,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.395124 2 H s 5 0.254435 1 O pz Vector 14 Occ=0.000000D+00 E= 2.003199D+00 - MO Center= -1.5D-02, -4.6D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.5D-02, 3.8D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.985081 1 O dzz 10 -0.508195 1 O dxx 13 -0.477361 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.007869D+00 - MO Center= -1.5D-02, 1.1D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.5D-02, 5.4D-16, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.616546 1 O dxy 14 0.617239 1 O dyz @@ -14930,13 +15810,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.614646285067 0.000000000000 1.332825328796 - 0.000000000000 4.770351150895 0.000000000000 - 1.332825328796 0.000000000000 3.155704865828 + 1.614646285328 0.000000000000 1.332825328712 + 0.000000000000 4.770351150712 0.000000000000 + 1.332825328712 0.000000000000 3.155704865384 Mulliken analysis of the total density -------------------------------------- @@ -14952,17 +15832,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.231526 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.796737 0.000000 0.159349 2 2 0 0 -3.073749 0.000000 3.114469 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.437684 0.000000 -1.251175 2 0 2 0 -5.036739 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.280361 0.000000 1.461100 NWChem Property Module @@ -14975,21 +15855,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8296951107 A.U. - DMX 0.2315258828 DMXEFC 0.0000000000 + Dipole moment 0.8296951108 A.U. + DMX 0.2315258827 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7967369342 DMZEFC 0.0000000000 + DMZ -0.7967369343 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8296951107 A.U. + Total dipole 0.8296951108 A.U. - Dipole moment 2.1088905573 Debye(s) - DMX 0.5884845429 DMXEFC 0.0000000000 + Dipole moment 2.1088905574 Debye(s) + DMX 0.5884845428 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0251185954 DMZEFC 0.0000000000 + DMZ -2.0251185956 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1088905573 DEBYE(S) + Total dipole 2.1088905574 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -15007,8 +15887,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -15022,7 +15902,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 8.5s + Forming initial guess at 16.4s Loading old vectors from job with title : @@ -15030,7 +15910,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 8.5s + Starting SCF solution at 16.4s @@ -15045,48 +15925,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.5211731631 1.66D-01 6.34D-02 7.9 - 2 -75.5225655301 8.16D-03 3.37D-03 8.0 - 3 -75.5225723757 3.58D-05 1.35D-05 8.0 - 4 -75.5225723758 2.71D-08 1.08D-08 8.0 + 1 -75.5211731632 1.66D-01 6.34D-02 16.4 + 2 -75.5225655303 8.16D-03 3.37D-03 16.4 + 3 -75.5225723759 3.58D-05 1.35D-05 16.5 + 4 -75.5225723760 2.71D-08 1.08D-08 16.6 Final RHF results ------------------ - Total SCF energy = -75.522572375812 - One-electron energy = -126.795169621673 - Two-electron energy = 39.463571573514 - Nuclear repulsion energy = 11.809025672347 + Total SCF energy = -75.522572375991 + One-electron energy = -126.795169620887 + Two-electron energy = 39.463571573163 + Nuclear repulsion energy = 11.809025671733 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5425 - 2 -1.5059 - 3 -0.7835 - 4 -0.5833 - 5 -0.5188 - 6 0.1957 - 7 0.3266 - 8 0.9560 - 9 1.0785 - 10 1.1578 - 11 1.3079 - 12 1.4908 - 13 1.8332 - 14 2.0033 - 15 2.0081 + 1 -20.5425 + 2 -1.5059 + 3 -0.7835 + 4 -0.5833 + 5 -0.5188 + 6 0.1957 + 7 0.3266 + 8 0.9560 + 9 1.0785 + 10 1.1578 + 11 1.3079 + 12 1.4908 + 13 1.8332 + 14 2.0033 + 15 2.0081 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.505910D+00 - MO Center= -1.9D-01, -9.8D-15, -9.7D-02, r^2= 3.7D-01 + MO Center= -1.9D-01, 9.2D-15, -9.7D-02, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.457899 1 O s 16 0.306164 2 H s @@ -15094,7 +15974,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.162660 1 O pz 3 -0.150390 1 O px Vector 3 Occ=2.000000D+00 E=-7.835464D-01 - MO Center= 2.5D-01, -1.4D-14, 7.5D-03, r^2= 6.0D-01 + MO Center= 2.5D-01, 4.5D-15, 7.5D-03, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503493 1 O px 6 0.314601 1 O s @@ -15102,7 +15982,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.193882 3 H s 5 0.185635 1 O pz Vector 4 Occ=2.000000D+00 E=-5.833330D-01 - MO Center= 4.1D-02, 2.4D-15, 1.5D-01, r^2= 7.2D-01 + MO Center= 4.1D-02, 6.9D-15, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.547484 1 O pz 9 0.380972 1 O pz @@ -15110,13 +15990,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.154593 1 O s Vector 5 Occ=2.000000D+00 E=-5.187645D-01 - MO Center= -3.4D-02, 8.5D-14, 8.3D-02, r^2= 5.9D-01 + MO Center= -3.4D-02, -7.0D-14, 8.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.652133 1 O py 8 0.497376 1 O py Vector 6 Occ=0.000000D+00 E= 1.957264D-01 - MO Center= 7.0D-01, -9.1D-15, -6.2D-01, r^2= 2.0D+00 + MO Center= 7.0D-01, 5.8D-15, -6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.311921 1 O s 19 -1.255055 3 H s @@ -15125,7 +16005,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.179480 1 O pz Vector 7 Occ=0.000000D+00 E= 3.266120D-01 - MO Center= -6.8D-01, -1.2D-14, -5.7D-01, r^2= 2.4D+00 + MO Center= -6.8D-01, 7.5D-15, -5.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.577143 2 H s 6 -1.634417 1 O s @@ -15133,7 +16013,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.221242 1 O px Vector 8 Occ=0.000000D+00 E= 9.560448D-01 - MO Center= 6.5D-01, 2.6D-15, -2.2D-01, r^2= 1.3D+00 + MO Center= 6.5D-01, -9.9D-16, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.056533 3 H s 19 -0.839790 3 H s @@ -15143,7 +16023,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.195561 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.078534D+00 - MO Center= 3.2D-01, -1.8D-14, 3.0D-01, r^2= 1.4D+00 + MO Center= 3.2D-01, 1.8D-14, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.001462 1 O pz 7 0.828159 1 O px @@ -15153,13 +16033,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.309814 1 O s 3 -0.298143 1 O px Vector 10 Occ=0.000000D+00 E= 1.157821D+00 - MO Center= -1.7D-02, -2.8D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.7D-02, 1.7D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043074 1 O py 4 -0.953117 1 O py Vector 11 Occ=0.000000D+00 E= 1.307898D+00 - MO Center= -1.7D-01, 9.8D-16, 2.1D-01, r^2= 1.3D+00 + MO Center= -1.7D-01, -4.5D-16, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.567398 1 O px 17 1.189786 2 H s @@ -15168,7 +16048,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.449935 2 H s 9 -0.348307 1 O pz Vector 12 Occ=0.000000D+00 E= 1.490846D+00 - MO Center= -1.3D-01, 4.0D-14, -2.9D-01, r^2= 1.5D+00 + MO Center= -1.3D-01, -3.2D-14, -2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.658340 1 O s 17 -1.921978 2 H s @@ -15178,7 +16058,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.321705 1 O px 13 -0.282552 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.833185D+00 - MO Center= -2.7D-01, -2.5D-15, -6.3D-02, r^2= 7.4D-01 + MO Center= -2.7D-01, -2.1D-15, -6.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.553712 1 O s 17 -1.185900 2 H s @@ -15188,14 +16068,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.318947 1 O dxx 5 0.294984 1 O pz Vector 14 Occ=0.000000D+00 E= 2.003298D+00 - MO Center= -1.4D-02, -4.3D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.4D-02, 3.6D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.994949 1 O dzz 10 -0.543474 1 O dxx 13 -0.431960 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.008065D+00 - MO Center= -1.4D-02, -1.2D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.4D-02, 6.2D-17, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.589903 1 O dxy 14 0.683349 1 O dyz @@ -15207,9 +16087,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.747456624114 0.000000000000 1.391824078426 - 0.000000000000 5.159630779656 0.000000000000 - 1.391824078426 0.000000000000 3.412174155542 + 1.747456624436 0.000000000000 1.391824078384 + 0.000000000000 5.159630779830 0.000000000000 + 1.391824078384 0.000000000000 3.412174155394 Mulliken analysis of the total density -------------------------------------- @@ -15225,17 +16105,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.221689 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.810936 0.000000 0.123938 2 2 0 0 -3.045341 0.000000 3.368947 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.461305 0.000000 -1.308083 2 0 2 0 -5.102485 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.307650 0.000000 1.578805 NWChem Property Module @@ -15250,19 +16130,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8406919648 A.U. + Dipole moment 0.8406919649 A.U. DMX 0.2216894484 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8109357362 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8406919648 A.U. + Total dipole 0.8406919649 A.U. - Dipole moment 2.1368419836 Debye(s) - DMX 0.5634826316 DMXEFC 0.0000000000 + Dipole moment 2.1368419837 Debye(s) + DMX 0.5634826315 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0612086229 DMZEFC 0.0000000000 + DMZ -2.0612086230 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1368419836 DEBYE(S) + Total dipole 2.1368419837 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -15280,8 +16160,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -15295,7 +16175,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 8.7s + Forming initial guess at 16.7s Loading old vectors from job with title : @@ -15303,7 +16183,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 8.7s + Starting SCF solution at 16.7s @@ -15318,48 +16198,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.6373944517 1.60D-01 6.37D-02 8.1 - 2 -75.6387232637 8.25D-03 3.32D-03 8.1 - 3 -75.6387304502 3.79D-05 1.52D-05 8.1 - 4 -75.6387304503 3.28D-08 1.20D-08 8.2 + 1 -75.6373944517 1.60D-01 6.37D-02 16.6 + 2 -75.6387232637 8.25D-03 3.32D-03 16.7 + 3 -75.6387304502 3.79D-05 1.52D-05 16.8 + 4 -75.6387304503 3.28D-08 1.20D-08 16.9 Final RHF results ------------------ - Total SCF energy = -75.638730450323 - One-electron energy = -125.984925115426 - Two-electron energy = 39.113040087504 - Nuclear repulsion energy = 11.233154577599 + Total SCF energy = -75.638730450294 + One-electron energy = -125.984925116002 + Two-electron energy = 39.113040087744 + Nuclear repulsion energy = 11.233154577964 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5430 - 2 -1.4795 - 3 -0.7669 - 4 -0.5753 - 5 -0.5147 - 6 0.1867 - 7 0.3236 - 8 0.9450 - 9 1.0833 - 10 1.1608 - 11 1.3030 - 12 1.4816 - 13 1.7841 - 14 2.0051 - 15 2.0094 + 1 -20.5430 + 2 -1.4795 + 3 -0.7669 + 4 -0.5753 + 5 -0.5147 + 6 0.1867 + 7 0.3236 + 8 0.9450 + 9 1.0833 + 10 1.1608 + 11 1.3030 + 12 1.4816 + 13 1.7841 + 14 2.0051 + 15 2.0094 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.479470D+00 - MO Center= -1.9D-01, -1.1D-14, -9.1D-02, r^2= 3.9D-01 + MO Center= -1.9D-01, 9.6D-15, -9.1D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.462138 1 O s 6 0.295082 1 O s @@ -15367,7 +16247,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.152924 1 O pz Vector 3 Occ=2.000000D+00 E=-7.669103D-01 - MO Center= 2.3D-01, -1.2D-14, 1.4D-02, r^2= 6.2D-01 + MO Center= 2.3D-01, 4.6D-15, 1.4D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496081 1 O px 6 0.314217 1 O s @@ -15375,7 +16255,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.199812 1 O pz 18 0.184147 3 H s Vector 4 Occ=2.000000D+00 E=-5.752775D-01 - MO Center= 5.9D-02, 2.5D-15, 1.2D-01, r^2= 7.5D-01 + MO Center= 5.9D-02, 5.7D-15, 1.2D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537731 1 O pz 9 0.382742 1 O pz @@ -15383,13 +16263,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.150277 1 O s Vector 5 Occ=2.000000D+00 E=-5.147386D-01 - MO Center= -3.5D-02, 8.4D-14, 8.6D-02, r^2= 5.9D-01 + MO Center= -3.5D-02, -6.9D-14, 8.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649995 1 O py 8 0.499767 1 O py Vector 6 Occ=0.000000D+00 E= 1.867281D-01 - MO Center= 7.2D-01, -8.4D-15, -6.1D-01, r^2= 2.0D+00 + MO Center= 7.2D-01, 5.3D-15, -6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.224779 3 H s 6 -1.217585 1 O s @@ -15398,7 +16278,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.189307 1 O pz Vector 7 Occ=0.000000D+00 E= 3.235503D-01 - MO Center= -7.3D-01, -1.2D-14, -5.9D-01, r^2= 2.3D+00 + MO Center= -7.3D-01, 7.3D-15, -5.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.482517 2 H s 6 -1.586356 1 O s @@ -15406,7 +16286,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.222583 1 O px 9 0.175307 1 O pz Vector 8 Occ=0.000000D+00 E= 9.449829D-01 - MO Center= 7.2D-01, 1.7D-15, -3.1D-01, r^2= 1.3D+00 + MO Center= 7.2D-01, -1.1D-15, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.092703 3 H s 19 -0.958687 3 H s @@ -15416,7 +16296,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.183020 2 H s 2 -0.167846 1 O s Vector 9 Occ=0.000000D+00 E= 1.083338D+00 - MO Center= 3.2D-01, -1.9D-14, 3.7D-01, r^2= 1.3D+00 + MO Center= 3.2D-01, 2.1D-14, 3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.996963 1 O pz 7 0.866403 1 O px @@ -15426,13 +16306,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.369074 3 H s 3 -0.296702 1 O px Vector 10 Occ=0.000000D+00 E= 1.160799D+00 - MO Center= -1.8D-02, -3.1D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.8D-02, 1.8D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041967 1 O py 4 -0.954810 1 O py Vector 11 Occ=0.000000D+00 E= 1.302958D+00 - MO Center= -2.1D-01, 1.8D-15, 2.4D-01, r^2= 1.2D+00 + MO Center= -2.1D-01, -2.9D-15, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.543406 1 O px 6 -1.227206 1 O s @@ -15442,7 +16322,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.193122 1 O s Vector 12 Occ=0.000000D+00 E= 1.481578D+00 - MO Center= -9.7D-02, 4.2D-14, -3.0D-01, r^2= 1.5D+00 + MO Center= -9.7D-02, -3.4D-14, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.420240 1 O s 17 -1.753804 2 H s @@ -15452,7 +16332,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.286807 3 H s 7 -0.275630 1 O px Vector 13 Occ=0.000000D+00 E= 1.784074D+00 - MO Center= -3.1D-01, -3.9D-15, -9.6D-02, r^2= 7.4D-01 + MO Center= -3.1D-01, -1.0D-15, -9.6D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.523071 1 O s 17 -1.195896 2 H s @@ -15462,14 +16342,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.328327 1 O pz 10 0.241073 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.005074D+00 - MO Center= -1.4D-02, -4.1D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -1.4D-02, 3.5D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999319 1 O dzz 10 -0.566408 1 O dxx 13 -0.400368 1 O dyy 6 -0.180421 1 O s Vector 15 Occ=0.000000D+00 E= 2.009446D+00 - MO Center= -1.2D-02, -2.7D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.2D-02, -2.6D-16, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.568632 1 O dxy 14 0.731245 1 O dyz @@ -15481,9 +16361,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.886052805648 0.000000000000 1.450822829543 - 0.000000000000 5.565737391407 0.000000000000 - 1.450822829543 0.000000000000 3.679684585759 + 1.886052805674 0.000000000000 1.450822829392 + 0.000000000000 5.565737390911 0.000000000000 + 1.450822829392 0.000000000000 3.679684585237 Mulliken analysis of the total density -------------------------------------- @@ -15499,17 +16379,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.210398 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.824500 0.000000 0.088527 2 2 0 0 -3.013933 0.000000 3.634381 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.482941 0.000000 -1.364991 2 0 2 0 -5.165997 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.330864 0.000000 1.701933 NWChem Property Module @@ -15532,7 +16412,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.8509217993 A.U. Dipole moment 2.1628438258 Debye(s) - DMX 0.5347823784 DMXEFC 0.0000000000 + DMX 0.5347823783 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.0956863369 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -15554,8 +16434,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -15569,7 +16449,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 8.8s + Forming initial guess at 17.0s Loading old vectors from job with title : @@ -15577,7 +16457,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 8.8s + Starting SCF solution at 17.0s @@ -15592,55 +16472,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7245789224 1.53D-01 6.24D-02 8.2 - 2 -75.7258330832 8.33D-03 3.23D-03 8.2 - 3 -75.7258405242 4.10D-05 1.69D-05 8.3 - 4 -75.7258405243 3.94D-08 1.57D-08 8.3 + 1 -75.7245789224 1.53D-01 6.24D-02 16.9 + 2 -75.7258330833 8.33D-03 3.23D-03 17.0 + 3 -75.7258405242 4.10D-05 1.69D-05 17.1 + 4 -75.7258405244 3.94D-08 1.57D-08 17.2 Final RHF results ------------------ - Total SCF energy = -75.725840524342 - One-electron energy = -125.222514065643 - Two-electron energy = 38.782448602828 - Nuclear repulsion energy = 10.714224938474 + Total SCF energy = -75.725840524387 + One-electron energy = -125.222514065535 + Two-electron energy = 38.782448602776 + Nuclear repulsion energy = 10.714224938372 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5457 - 2 -1.4538 - 3 -0.7510 - 4 -0.5672 - 5 -0.5111 - 6 0.1774 - 7 0.3202 - 8 0.9350 - 9 1.0896 - 10 1.1631 - 11 1.2973 - 12 1.4726 - 13 1.7289 - 14 2.0081 - 15 2.0120 + 1 -20.5457 + 2 -1.4538 + 3 -0.7510 + 4 -0.5672 + 5 -0.5111 + 6 0.1774 + 7 0.3202 + 8 0.9350 + 9 1.0896 + 10 1.1631 + 11 1.2973 + 12 1.4726 + 13 1.7289 + 14 2.0081 + 15 2.0120 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.453790D+00 - MO Center= -1.9D-01, -1.1D-14, -8.5D-02, r^2= 4.0D-01 + MO Center= -1.9D-01, 1.0D-14, -8.5D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465527 1 O s 6 0.321941 1 O s 16 0.270326 2 H s 1 -0.210629 1 O s Vector 3 Occ=2.000000D+00 E=-7.510232D-01 - MO Center= 2.1D-01, -1.1D-14, 2.1D-02, r^2= 6.4D-01 + MO Center= 2.1D-01, 4.7D-15, 2.1D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488842 1 O px 6 0.313178 1 O s @@ -15648,7 +16528,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.213648 1 O pz 18 0.174225 3 H s Vector 4 Occ=2.000000D+00 E=-5.672152D-01 - MO Center= 7.9D-02, 2.4D-15, 1.0D-01, r^2= 7.9D-01 + MO Center= 7.9D-02, 4.6D-15, 1.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.527662 1 O pz 9 0.383262 1 O pz @@ -15656,13 +16536,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.161932 3 H s Vector 5 Occ=2.000000D+00 E=-5.111271D-01 - MO Center= -3.5D-02, 8.4D-14, 8.9D-02, r^2= 5.9D-01 + MO Center= -3.5D-02, -6.8D-14, 8.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648422 1 O py 8 0.501544 1 O py Vector 6 Occ=0.000000D+00 E= 1.773899D-01 - MO Center= 7.3D-01, -7.5D-15, -6.0D-01, r^2= 1.9D+00 + MO Center= 7.3D-01, 4.8D-15, -6.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.192329 3 H s 6 -1.129471 1 O s @@ -15671,7 +16551,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.198911 1 O pz Vector 7 Occ=0.000000D+00 E= 3.202045D-01 - MO Center= -7.7D-01, -1.2D-14, -6.0D-01, r^2= 2.2D+00 + MO Center= -7.7D-01, 7.1D-15, -6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.391414 2 H s 6 -1.535031 1 O s @@ -15679,7 +16559,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.224668 1 O px 9 0.199601 1 O pz Vector 8 Occ=0.000000D+00 E= 9.349582D-01 - MO Center= 7.9D-01, 1.5D-15, -3.9D-01, r^2= 1.3D+00 + MO Center= 7.9D-01, -8.5D-16, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.113612 3 H s 19 -1.048090 3 H s @@ -15689,7 +16569,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.195494 1 O s Vector 9 Occ=0.000000D+00 E= 1.089620D+00 - MO Center= 3.2D-01, -2.4D-14, 4.2D-01, r^2= 1.3D+00 + MO Center= 3.2D-01, 2.5D-14, 4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.980057 1 O pz 7 0.865611 1 O px @@ -15699,23 +16579,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.292251 1 O px 18 0.291250 3 H s Vector 10 Occ=0.000000D+00 E= 1.163109D+00 - MO Center= -1.9D-02, -3.2D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.9D-02, 1.7D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041129 1 O py 4 -0.956089 1 O py Vector 11 Occ=0.000000D+00 E= 1.297265D+00 - MO Center= -2.5D-01, 3.8D-15, 2.6D-01, r^2= 1.2D+00 + MO Center= -2.5D-01, -4.1D-15, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.515125 1 O px 6 -1.340678 1 O s 17 1.072879 2 H s 3 -0.624967 1 O px - 19 -0.583693 3 H s 5 0.581371 1 O pz + 5 0.581371 1 O pz 19 -0.583693 3 H s 16 0.538274 2 H s 2 0.255055 1 O s 9 -0.236233 1 O pz 12 0.170998 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.472584D+00 - MO Center= -6.5D-02, 4.4D-14, -3.2D-01, r^2= 1.4D+00 + MO Center= -6.5D-02, -3.4D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.172309 1 O s 17 -1.584456 2 H s @@ -15725,7 +16605,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.288885 3 H s 5 0.273745 1 O pz Vector 13 Occ=0.000000D+00 E= 1.728927D+00 - MO Center= -3.6D-01, -4.7D-15, -1.3D-01, r^2= 7.5D-01 + MO Center= -3.6D-01, -3.8D-16, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.519764 1 O s 17 -1.221086 2 H s @@ -15735,14 +16615,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.354071 1 O pz 9 -0.211372 1 O pz Vector 14 Occ=0.000000D+00 E= 2.008124D+00 - MO Center= -1.3D-02, -3.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.3D-02, 3.3D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001014 1 O dzz 10 -0.582460 1 O dxx 13 -0.377839 1 O dyy 6 -0.204063 1 O s Vector 15 Occ=0.000000D+00 E= 2.011957D+00 - MO Center= -1.1D-02, -3.8D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.1D-02, -6.1D-16, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.551863 1 O dxy 14 0.766529 1 O dyz @@ -15750,13 +16630,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.030434829667 0.000000000000 1.509821582146 - 0.000000000000 5.988670986147 0.000000000000 - 1.509821582146 0.000000000000 3.958236156480 + 2.030434829748 0.000000000000 1.509821582038 + 0.000000000000 5.988670986028 0.000000000000 + 1.509821582038 0.000000000000 3.958236156280 Mulliken analysis of the total density -------------------------------------- @@ -15772,17 +16652,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.197678 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.837273 0.000000 0.053116 2 2 0 0 -2.979906 0.000000 3.910770 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.502120 0.000000 -1.421899 2 0 2 0 -5.227362 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.350197 0.000000 1.830483 NWChem Property Module @@ -15795,17 +16675,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8602919029 A.U. - DMX 0.1976781355 DMXEFC 0.0000000000 + DMX 0.1976781354 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8372726635 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8602919029 A.U. Dipole moment 2.1866604336 Debye(s) - DMX 0.5024515004 DMXEFC 0.0000000000 + DMX 0.5024515003 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.1281509208 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -15827,8 +16707,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -15842,7 +16722,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 9.0s + Forming initial guess at 17.2s Loading old vectors from job with title : @@ -15850,7 +16730,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 9.0s + Starting SCF solution at 17.2s @@ -15865,55 +16745,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7890400392 1.45D-01 6.00D-02 8.4 - 2 -75.7902114230 8.33D-03 3.13D-03 8.4 - 3 -75.7902190822 4.39D-05 1.81D-05 8.4 - 4 -75.7902190824 4.58D-08 1.80D-08 8.5 + 1 -75.7890400392 1.45D-01 6.00D-02 17.2 + 2 -75.7902114231 8.33D-03 3.13D-03 17.3 + 3 -75.7902190823 4.39D-05 1.81D-05 17.4 + 4 -75.7902190825 4.58D-08 1.80D-08 17.5 Final RHF results ------------------ - Total SCF energy = -75.790219082392 - One-electron energy = -124.504570968105 - Two-electron energy = 38.470485905642 - Nuclear repulsion energy = 10.243865980071 + Total SCF energy = -75.790219082477 + One-electron energy = -124.504570967393 + Two-electron energy = 38.470485905331 + Nuclear repulsion energy = 10.243865979584 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5497 - 2 -1.4292 - 3 -0.7359 - 4 -0.5591 - 5 -0.5079 - 6 0.1678 - 7 0.3165 - 8 0.9265 - 9 1.0965 - 10 1.1648 - 11 1.2905 - 12 1.4638 - 13 1.6698 - 14 2.0121 - 15 2.0155 + 1 -20.5497 + 2 -1.4292 + 3 -0.7359 + 4 -0.5591 + 5 -0.5079 + 6 0.1678 + 7 0.3165 + 8 0.9265 + 9 1.0965 + 10 1.1648 + 11 1.2905 + 12 1.4638 + 13 1.6698 + 14 2.0121 + 15 2.0155 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.429214D+00 - MO Center= -1.8D-01, -1.2D-14, -7.8D-02, r^2= 4.2D-01 + MO Center= -1.8D-01, 1.0D-14, -7.8D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468318 1 O s 6 0.346902 1 O s 16 0.253782 2 H s 1 -0.209872 1 O s Vector 3 Occ=2.000000D+00 E=-7.358505D-01 - MO Center= 1.9D-01, -9.0D-15, 2.7D-02, r^2= 6.6D-01 + MO Center= 1.9D-01, 4.7D-15, 2.7D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.481673 1 O px 6 0.311464 1 O s @@ -15921,7 +16801,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.226933 1 O pz 18 0.164210 3 H s Vector 4 Occ=2.000000D+00 E=-5.591385D-01 - MO Center= 1.0D-01, 2.1D-15, 7.5D-02, r^2= 8.3D-01 + MO Center= 1.0D-01, 3.6D-15, 7.5D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.517322 1 O pz 9 0.382581 1 O pz @@ -15929,13 +16809,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.177057 3 H s 3 -0.155258 1 O px Vector 5 Occ=2.000000D+00 E=-5.079091D-01 - MO Center= -3.5D-02, 8.3D-14, 9.2D-02, r^2= 5.9D-01 + MO Center= -3.5D-02, -6.8D-14, 9.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647355 1 O py 8 0.502771 1 O py Vector 6 Occ=0.000000D+00 E= 1.678063D-01 - MO Center= 7.4D-01, -6.9D-15, -6.0D-01, r^2= 1.9D+00 + MO Center= 7.4D-01, 4.4D-15, -6.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.158462 3 H s 6 -1.047556 1 O s @@ -15944,7 +16824,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.208235 1 O pz 18 0.151428 3 H s Vector 7 Occ=0.000000D+00 E= 3.164865D-01 - MO Center= -8.0D-01, -1.1D-14, -6.1D-01, r^2= 2.1D+00 + MO Center= -8.0D-01, 6.9D-15, -6.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.303380 2 H s 6 -1.480655 1 O s @@ -15952,17 +16832,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.227553 1 O px 9 0.221256 1 O pz Vector 8 Occ=0.000000D+00 E= 9.265108D-01 - MO Center= 8.6D-01, 1.2D-15, -4.6D-01, r^2= 1.3D+00 + MO Center= 8.6D-01, -7.5D-16, -4.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.126709 3 H s 19 -1.116614 3 H s 6 0.681493 1 O s 9 -0.276308 1 O pz - 5 0.241592 1 O pz 16 -0.221658 2 H s - 12 -0.221609 1 O dxz 2 -0.214918 1 O s + 5 0.241592 1 O pz 12 -0.221609 1 O dxz + 16 -0.221658 2 H s 2 -0.214918 1 O s 7 -0.196263 1 O px 3 -0.152924 1 O px Vector 9 Occ=0.000000D+00 E= 1.096457D+00 - MO Center= 3.2D-01, -3.0D-14, 4.5D-01, r^2= 1.2D+00 + MO Center= 3.2D-01, 3.0D-14, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.955190 1 O pz 7 0.839162 1 O px @@ -15972,13 +16852,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.284633 1 O px 15 -0.269384 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.164846D+00 - MO Center= -2.0D-02, -3.1D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.0D-02, 1.6D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040537 1 O py 4 -0.956993 1 O py Vector 11 Occ=0.000000D+00 E= 1.290512D+00 - MO Center= -2.8D-01, 6.4D-15, 2.8D-01, r^2= 1.1D+00 + MO Center= -2.8D-01, -7.1D-15, 2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.479130 1 O px 6 -1.425886 1 O s @@ -15988,7 +16868,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.194714 1 O dxz 9 -0.178096 1 O pz Vector 12 Occ=0.000000D+00 E= 1.463753D+00 - MO Center= -2.8D-02, 4.5D-14, -3.2D-01, r^2= 1.4D+00 + MO Center= -2.8D-02, -3.4D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.908966 1 O s 17 -1.409345 2 H s @@ -15998,7 +16878,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.317211 1 O pz 19 -0.287849 3 H s Vector 13 Occ=0.000000D+00 E= 1.669841D+00 - MO Center= -4.1D-01, -4.1D-15, -1.6D-01, r^2= 7.6D-01 + MO Center= -4.1D-01, 3.8D-17, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.564366 1 O s 17 -1.267482 2 H s @@ -16008,14 +16888,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.372628 1 O pz 9 -0.227891 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012136D+00 - MO Center= -1.3D-02, -3.7D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.3D-02, 3.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001237 1 O dzz 10 -0.594734 1 O dxx 13 -0.361067 1 O dyy 6 -0.211765 1 O s Vector 15 Occ=0.000000D+00 E= 2.015478D+00 - MO Center= -1.0D-02, -4.9D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.0D-02, -7.3D-16, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.538701 1 O dxy 14 0.792903 1 O dyz @@ -16027,9 +16907,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.180602696172 0.000000000000 1.568820336236 - 0.000000000000 6.428431563878 0.000000000000 - 1.568820336236 0.000000000000 4.247828867705 + 2.180602696312 0.000000000000 1.568820336170 + 0.000000000000 6.428431564165 0.000000000000 + 1.568820336170 0.000000000000 4.247828867852 Mulliken analysis of the total density -------------------------------------- @@ -16045,17 +16925,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.183658 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.849068 0.000000 0.017705 2 2 0 0 -2.943709 0.000000 4.198114 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.518502 0.000000 -1.478806 2 0 2 0 -5.286627 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.365876 0.000000 1.964455 NWChem Property Module @@ -16070,17 +16950,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8687041667 A.U. - DMX 0.1836584764 DMXEFC 0.0000000000 + Dipole moment 0.8687041668 A.U. + DMX 0.1836584763 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8490680146 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8687041667 A.U. + Total dipole 0.8687041668 A.U. Dipole moment 2.2080424371 Debye(s) - DMX 0.4668168121 DMXEFC 0.0000000000 + DMX 0.4668168120 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1581319394 DMZEFC 0.0000000000 + DMZ -2.1581319395 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2080424371 DEBYE(S) @@ -16100,8 +16980,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -16115,7 +16995,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 9.2s + Forming initial guess at 17.5s Loading old vectors from job with title : @@ -16123,7 +17003,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 9.2s + Starting SCF solution at 17.5s @@ -16138,55 +17018,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8356501415 1.38D-01 5.65D-02 8.5 - 2 -75.8367349459 8.28D-03 3.18D-03 8.5 - 3 -75.8367427765 4.74D-05 1.96D-05 8.6 - 4 -75.8367427767 5.28D-08 2.02D-08 8.6 + 1 -75.8356501415 1.38D-01 5.65D-02 17.5 + 2 -75.8367349459 8.28D-03 3.18D-03 17.6 + 3 -75.8367427765 4.74D-05 1.96D-05 17.7 + 4 -75.8367427767 5.28D-08 2.02D-08 17.8 Final RHF results ------------------ - Total SCF energy = -75.836742776701 - One-electron energy = -123.827871261888 - Two-electron energy = 38.175819908634 - Nuclear repulsion energy = 9.815308576553 + Total SCF energy = -75.836742776698 + One-electron energy = -123.827871262316 + Two-electron energy = 38.175819908825 + Nuclear repulsion energy = 9.815308576794 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5547 - 2 -1.4060 - 3 -0.7214 - 4 -0.5511 - 5 -0.5051 - 6 0.1581 - 7 0.3123 - 8 0.9198 - 9 1.1032 - 10 1.1661 - 11 1.2822 - 12 1.4548 - 13 1.6098 - 14 2.0169 - 15 2.0198 + 1 -20.5547 + 2 -1.4060 + 3 -0.7214 + 4 -0.5511 + 5 -0.5051 + 6 0.1581 + 7 0.3123 + 8 0.9198 + 9 1.1032 + 10 1.1661 + 11 1.2822 + 12 1.4548 + 13 1.6098 + 14 2.0169 + 15 2.0198 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.405974D+00 - MO Center= -1.8D-01, -1.3D-14, -7.0D-02, r^2= 4.3D-01 + MO Center= -1.8D-01, 1.1D-14, -7.0D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470742 1 O s 6 0.369852 1 O s 16 0.238233 2 H s 1 -0.209594 1 O s Vector 3 Occ=2.000000D+00 E=-7.213509D-01 - MO Center= 1.7D-01, -7.2D-15, 3.2D-02, r^2= 6.8D-01 + MO Center= 1.7D-01, 4.7D-15, 3.2D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474529 1 O px 6 0.309028 1 O s @@ -16194,7 +17074,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.239498 1 O pz 18 0.154200 3 H s Vector 4 Occ=2.000000D+00 E=-5.510557D-01 - MO Center= 1.2D-01, 1.7D-15, 5.0D-02, r^2= 8.7D-01 + MO Center= 1.2D-01, 2.7D-15, 5.0D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.506793 1 O pz 9 0.380800 1 O pz @@ -16202,13 +17082,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.192364 3 H s 3 -0.163216 1 O px Vector 5 Occ=2.000000D+00 E=-5.050723D-01 - MO Center= -3.5D-02, 8.2D-14, 9.5D-02, r^2= 5.9D-01 + MO Center= -3.5D-02, -6.7D-14, 9.5D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646742 1 O py 8 0.503508 1 O py Vector 6 Occ=0.000000D+00 E= 1.580671D-01 - MO Center= 7.6D-01, -6.3D-15, -5.9D-01, r^2= 1.9D+00 + MO Center= 7.6D-01, 4.0D-15, -5.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.123911 3 H s 6 -0.971611 1 O s @@ -16217,7 +17097,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.217249 1 O pz 18 0.161729 3 H s Vector 7 Occ=0.000000D+00 E= 3.123143D-01 - MO Center= -8.3D-01, -1.1D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= -8.3D-01, 6.6D-15, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.218150 2 H s 6 -1.423709 1 O s @@ -16225,7 +17105,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.240317 1 O pz 3 0.231262 1 O px Vector 8 Occ=0.000000D+00 E= 9.198499D-01 - MO Center= 9.1D-01, 9.4D-16, -5.2D-01, r^2= 1.3D+00 + MO Center= 9.1D-01, -4.8D-16, -5.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.170017 3 H s 18 -1.135926 3 H s @@ -16235,7 +17115,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.160163 1 O px Vector 9 Occ=0.000000D+00 E= 1.103156D+00 - MO Center= 3.2D-01, -3.6D-14, 4.8D-01, r^2= 1.2D+00 + MO Center= 3.2D-01, 3.5D-14, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.924724 1 O pz 6 0.865772 1 O s @@ -16245,13 +17125,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.273447 1 O px 13 -0.266453 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.166095D+00 - MO Center= -2.1D-02, -3.2D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.1D-02, 1.7D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040169 1 O py 4 -0.957557 1 O py Vector 11 Occ=0.000000D+00 E= 1.282242D+00 - MO Center= -3.0D-01, 1.1D-14, 2.9D-01, r^2= 1.1D+00 + MO Center= -3.0D-01, -1.3D-14, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.475865 1 O s 7 -1.429518 1 O px @@ -16261,7 +17141,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.219958 1 O dxz 10 -0.160321 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.454846D+00 - MO Center= 1.5D-02, 4.4D-14, -3.3D-01, r^2= 1.3D+00 + MO Center= 1.5D-02, -3.2D-14, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.616769 1 O s 2 -1.318245 1 O s @@ -16271,7 +17151,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.353239 1 O pz 3 -0.312972 1 O px Vector 13 Occ=0.000000D+00 E= 1.609793D+00 - MO Center= -4.6D-01, -2.7D-15, -2.0D-01, r^2= 7.9D-01 + MO Center= -4.6D-01, -7.1D-16, -2.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.684469 1 O s 17 -1.340398 2 H s @@ -16281,14 +17161,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.386523 1 O pz 9 -0.269587 1 O pz Vector 14 Occ=0.000000D+00 E= 2.016850D+00 - MO Center= -1.2D-02, -3.6D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.2D-02, 3.1D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000500 1 O dzz 10 -0.605059 1 O dxx 13 -0.347820 1 O dyy 6 -0.209387 1 O s Vector 15 Occ=0.000000D+00 E= 2.019846D+00 - MO Center= -9.7D-03, -5.8D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -9.7D-03, -7.7D-16, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.528384 1 O dxy 14 0.812841 1 O dyz @@ -16296,13 +17176,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.336556405164 0.000000000000 1.627819091813 - 0.000000000000 6.885019124598 0.000000000000 - 1.627819091813 0.000000000000 4.548462719434 + 2.336556404961 0.000000000000 1.627819091639 + 0.000000000000 6.885019124135 0.000000000000 + 1.627819091639 0.000000000000 4.548462719174 Mulliken analysis of the total density -------------------------------------- @@ -16318,17 +17198,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.168534 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.859711 0.000000 -0.017705 2 2 0 0 -2.905819 0.000000 4.496414 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.531876 0.000000 -1.535714 2 0 2 0 -5.343824 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.378166 0.000000 2.103850 NWChem Property Module @@ -16341,14 +17221,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8760741467 A.U. + Dipole moment 0.8760741466 A.U. DMX 0.1685339200 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8597105491 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8760741467 A.U. + Total dipole 0.8760741466 A.U. Dipole moment 2.2267751991 Debye(s) DMX 0.4283737339 DMXEFC 0.0000000000 @@ -16373,8 +17253,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -16388,7 +17268,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 9.3s + Forming initial guess at 17.8s Loading old vectors from job with title : @@ -16396,7 +17276,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 9.3s + Starting SCF solution at 17.8s @@ -16411,55 +17291,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8681991968 1.30D-01 5.21D-02 8.7 - 2 -75.8691976405 8.19D-03 3.27D-03 8.7 - 3 -75.8692055823 5.07D-05 2.02D-05 8.7 - 4 -75.8692055826 5.89D-08 2.05D-08 8.8 + 1 -75.8681991968 1.30D-01 5.21D-02 17.8 + 2 -75.8691976406 8.19D-03 3.27D-03 17.9 + 3 -75.8692055823 5.07D-05 2.02D-05 18.0 + 4 -75.8692055826 5.89D-08 2.05D-08 18.1 Final RHF results ------------------ - Total SCF energy = -75.869205582557 - One-electron energy = -123.189373149119 - Two-electron energy = 37.897153003855 - Nuclear repulsion energy = 9.423014562707 + Total SCF energy = -75.869205582580 + One-electron energy = -123.189373148981 + Two-electron energy = 37.897153003804 + Nuclear repulsion energy = 9.423014562597 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5602 - 2 -1.3842 - 3 -0.7075 - 4 -0.5430 - 5 -0.5026 - 6 0.1483 - 7 0.3076 - 8 0.9150 - 9 1.1092 - 10 1.1669 - 11 1.2717 - 12 1.4454 - 13 1.5525 - 14 2.0220 - 15 2.0249 + 1 -20.5602 + 2 -1.3842 + 3 -0.7075 + 4 -0.5430 + 5 -0.5026 + 6 0.1483 + 7 0.3076 + 8 0.9150 + 9 1.1092 + 10 1.1669 + 11 1.2717 + 12 1.4454 + 13 1.5525 + 14 2.0220 + 15 2.0249 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.384215D+00 - MO Center= -1.8D-01, -1.3D-14, -6.2D-02, r^2= 4.4D-01 + MO Center= -1.8D-01, 1.1D-14, -6.2D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472990 1 O s 6 0.390766 1 O s 16 0.223644 2 H s 1 -0.209707 1 O s Vector 3 Occ=2.000000D+00 E=-7.074799D-01 - MO Center= 1.4D-01, -5.4D-15, 3.6D-02, r^2= 7.0D-01 + MO Center= 1.4D-01, 4.6D-15, 3.6D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.467407 1 O px 6 0.305807 1 O s @@ -16467,21 +17347,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.251213 1 O pz Vector 4 Occ=2.000000D+00 E=-5.429868D-01 - MO Center= 1.5D-01, 1.2D-15, 2.5D-02, r^2= 9.0D-01 + MO Center= 1.5D-01, 2.0D-15, 2.5D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.496178 1 O pz 9 0.378058 1 O pz - 6 0.226793 1 O s 19 -0.207706 3 H s - 18 -0.207623 3 H s 3 -0.171159 1 O px + 6 0.226793 1 O s 18 -0.207623 3 H s + 19 -0.207706 3 H s 3 -0.171159 1 O px Vector 5 Occ=2.000000D+00 E=-5.026079D-01 - MO Center= -3.4D-02, 8.2D-14, 9.9D-02, r^2= 5.9D-01 + MO Center= -3.4D-02, -6.7D-14, 9.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646532 1 O py 8 0.503808 1 O py Vector 6 Occ=0.000000D+00 E= 1.482542D-01 - MO Center= 7.6D-01, -5.8D-15, -5.8D-01, r^2= 1.9D+00 + MO Center= 7.6D-01, 3.7D-15, -5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.089318 3 H s 6 -0.901294 1 O s @@ -16490,7 +17370,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.225939 1 O pz 18 0.171263 3 H s Vector 7 Occ=0.000000D+00 E= 3.076134D-01 - MO Center= -8.6D-01, -1.0D-14, -6.3D-01, r^2= 2.0D+00 + MO Center= -8.6D-01, 6.3D-15, -6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.135531 2 H s 6 -1.364780 1 O s @@ -16498,17 +17378,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.256908 1 O pz 3 0.235781 1 O px Vector 8 Occ=0.000000D+00 E= 9.150081D-01 - MO Center= 9.7D-01, 7.9D-16, -5.7D-01, r^2= 1.3D+00 + MO Center= 9.7D-01, -4.2D-16, -5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.212054 3 H s 18 -1.143330 3 H s 6 -0.671845 1 O s 9 0.251650 1 O pz - 2 0.238941 1 O s 12 0.222548 1 O dxz - 5 -0.222128 1 O pz 16 0.165608 2 H s - 3 0.165016 1 O px + 2 0.238941 1 O s 5 -0.222128 1 O pz + 12 0.222548 1 O dxz 3 0.165016 1 O px + 16 0.165608 2 H s Vector 9 Occ=0.000000D+00 E= 1.109185D+00 - MO Center= 3.1D-01, -4.2D-14, 5.0D-01, r^2= 1.2D+00 + MO Center= 3.1D-01, 4.1D-14, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.020918 1 O s 9 0.890034 1 O pz @@ -16518,23 +17398,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.281063 1 O dyy 3 -0.258457 1 O px Vector 10 Occ=0.000000D+00 E= 1.166932D+00 - MO Center= -2.2D-02, -3.3D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.2D-02, 1.5D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040006 1 O py 4 -0.957819 1 O py Vector 11 Occ=0.000000D+00 E= 1.271702D+00 - MO Center= -3.2D-01, 1.4D-14, 2.9D-01, r^2= 1.0D+00 + MO Center= -3.2D-01, -1.6D-14, 2.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.483098 1 O s 7 -1.356794 1 O px - 17 -0.752201 2 H s 16 -0.750734 2 H s + 16 -0.750734 2 H s 17 -0.752201 2 H s 5 -0.542172 1 O pz 3 0.487955 1 O px 2 -0.360970 1 O s 19 0.333665 3 H s 12 -0.247000 1 O dxz 10 -0.181168 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.445371D+00 - MO Center= 6.5D-02, 4.3D-14, -3.1D-01, r^2= 1.2D+00 + MO Center= 6.5D-02, -3.0D-14, -3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.258193 1 O s 2 -1.209343 1 O s @@ -16544,7 +17424,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.375973 1 O pz 15 -0.359242 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.552452D+00 - MO Center= -5.2D-01, 8.8D-16, -2.3D-01, r^2= 8.6D-01 + MO Center= -5.2D-01, -2.6D-15, -2.3D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924917 1 O s 17 -1.444775 2 H s @@ -16554,14 +17434,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.390811 1 O dyy 9 -0.354866 1 O pz Vector 14 Occ=0.000000D+00 E= 2.022044D+00 - MO Center= -1.1D-02, -3.5D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.1D-02, 2.9D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999021 1 O dzz 10 -0.614561 1 O dxx 13 -0.336566 1 O dyy 6 -0.200794 1 O s Vector 15 Occ=0.000000D+00 E= 2.024877D+00 - MO Center= -9.4D-03, -5.9D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -9.4D-03, -8.2D-16, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.520303 1 O dxy 14 0.828036 1 O dyz @@ -16569,13 +17449,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.498295956641 0.000000000000 1.686817848877 - 0.000000000000 7.358433668309 0.000000000000 - 1.686817848877 0.000000000000 4.860137711667 + 2.498295956491 0.000000000000 1.686817848745 + 0.000000000000 7.358433668270 0.000000000000 + 1.686817848745 0.000000000000 4.860137711779 Mulliken analysis of the total density -------------------------------------- @@ -16591,17 +17471,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.152534 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.869060 0.000000 -0.053116 2 2 0 0 -2.866694 0.000000 4.805669 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.542129 0.000000 -1.592622 2 0 2 0 -5.398987 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.387353 0.000000 2.248667 NWChem Property Module @@ -16614,7 +17494,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8823442093 A.U. DMX 0.1525335660 DMXEFC 0.0000000000 @@ -16623,12 +17503,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8823442093 A.U. - Dipole moment 2.2427122293 Debye(s) + Dipole moment 2.2427122292 Debye(s) DMX 0.3877045830 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.2089461966 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2427122293 DEBYE(S) + Total dipole 2.2427122292 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -16646,8 +17526,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -16661,7 +17541,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 9.5s + Forming initial guess at 18.1s Loading old vectors from job with title : @@ -16669,7 +17549,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 9.5s + Starting SCF solution at 18.1s @@ -16684,63 +17564,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8896573543 1.22D-01 4.66D-02 8.8 - 2 -75.8905725626 8.10D-03 3.21D-03 8.8 - 3 -75.8905805754 5.55D-05 2.08D-05 8.9 - 4 -75.8905805757 6.61D-08 2.33D-08 8.9 + 1 -75.8896573543 1.22D-01 4.66D-02 18.1 + 2 -75.8905725626 8.10D-03 3.21D-03 18.2 + 3 -75.8905805754 5.55D-05 2.08D-05 18.2 + 4 -75.8905805757 6.61D-08 2.33D-08 18.3 Final RHF results ------------------ - Total SCF energy = -75.890580575661 - One-electron energy = -122.586244922563 - Two-electron energy = 37.633259111577 - Nuclear repulsion energy = 9.062405235325 + Total SCF energy = -75.890580575693 + One-electron energy = -122.586244921919 + Two-electron energy = 37.633259111308 + Nuclear repulsion energy = 9.062405234918 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5662 - 2 -1.3640 - 3 -0.6942 - 4 -0.5350 - 5 -0.5005 - 6 0.1384 - 7 0.3023 - 8 0.9119 - 9 1.1141 - 10 1.1674 - 11 1.2577 - 12 1.4342 - 13 1.5023 - 14 2.0275 - 15 2.0304 + 1 -20.5662 + 2 -1.3640 + 3 -0.6942 + 4 -0.5350 + 5 -0.5005 + 6 0.1384 + 7 0.3023 + 8 0.9119 + 9 1.1141 + 10 1.1674 + 11 1.2577 + 12 1.4342 + 13 1.5023 + 14 2.0275 + 15 2.0304 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.364017D+00 - MO Center= -1.7D-01, -1.4D-14, -5.2D-02, r^2= 4.5D-01 + MO Center= -1.7D-01, 1.1D-14, -5.2D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475204 1 O s 6 0.409690 1 O s 1 -0.210132 1 O s 16 0.209942 2 H s Vector 3 Occ=2.000000D+00 E=-6.941932D-01 - MO Center= 1.2D-01, -3.5D-15, 3.8D-02, r^2= 7.2D-01 + MO Center= 1.2D-01, 4.4D-15, 3.8D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.460328 1 O px 6 0.301744 1 O s - 7 0.262796 1 O px 5 0.261983 1 O pz + 5 0.261983 1 O pz 7 0.262796 1 O px 16 -0.261345 2 H s Vector 4 Occ=2.000000D+00 E=-5.349580D-01 - MO Center= 1.7D-01, 7.2D-16, 5.9D-04, r^2= 9.4D-01 + MO Center= 1.7D-01, 1.3D-15, 5.9D-04, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.485586 1 O pz 9 0.374517 1 O pz @@ -16748,13 +17628,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.210409 3 H s 3 -0.178968 1 O px Vector 5 Occ=2.000000D+00 E=-5.005070D-01 - MO Center= -3.4D-02, 8.1D-14, 1.0D-01, r^2= 5.9D-01 + MO Center= -3.4D-02, -6.6D-14, 1.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646677 1 O py 8 0.503723 1 O py Vector 6 Occ=0.000000D+00 E= 1.384394D-01 - MO Center= 7.7D-01, -5.4D-15, -5.8D-01, r^2= 1.8D+00 + MO Center= 7.7D-01, 3.5D-15, -5.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.055204 3 H s 6 -0.836217 1 O s @@ -16763,7 +17643,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.234301 1 O pz 18 0.180008 3 H s Vector 7 Occ=0.000000D+00 E= 3.023191D-01 - MO Center= -8.8D-01, -9.5D-15, -6.3D-01, r^2= 2.0D+00 + MO Center= -8.8D-01, 6.0D-15, -6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.055353 2 H s 6 -1.304466 1 O s @@ -16771,16 +17651,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.271184 1 O pz 3 0.241061 1 O px Vector 8 Occ=0.000000D+00 E= 9.119249D-01 - MO Center= 1.0D+00, 6.3D-16, -6.1D-01, r^2= 1.2D+00 + MO Center= 1.0D+00, -3.6D-16, -6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.245233 3 H s 18 -1.150030 3 H s - 6 -0.671325 1 O s 9 0.246796 1 O pz - 2 0.246305 1 O s 12 0.220167 1 O dxz + 6 -0.671325 1 O s 2 0.246305 1 O s + 9 0.246796 1 O pz 12 0.220167 1 O dxz 5 -0.216521 1 O pz 3 0.168146 1 O px Vector 9 Occ=0.000000D+00 E= 1.114135D+00 - MO Center= 2.9D-01, -5.2D-14, 5.1D-01, r^2= 1.2D+00 + MO Center= 2.9D-01, 5.3D-14, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.171311 1 O s 9 0.852026 1 O pz @@ -16790,13 +17670,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.295661 1 O dzz 10 -0.256600 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167426D+00 - MO Center= -2.3D-02, -3.2D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.3D-02, 8.8D-15, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040027 1 O py 4 -0.957815 1 O py Vector 11 Occ=0.000000D+00 E= 1.257728D+00 - MO Center= -3.4D-01, 2.2D-14, 2.7D-01, r^2= 9.9D-01 + MO Center= -3.4D-01, -2.1D-14, 2.7D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.440474 1 O s 7 -1.247534 1 O px @@ -16806,7 +17686,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.251601 3 H s 10 -0.200436 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.434187D+00 - MO Center= 1.2D-01, 3.5D-14, -2.8D-01, r^2= 1.1D+00 + MO Center= 1.2D-01, -2.5D-14, -2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.720028 1 O s 2 -1.021409 1 O s @@ -16816,7 +17696,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.369022 1 O pz 15 -0.312766 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.502268D+00 - MO Center= -5.7D-01, 9.2D-15, -2.6D-01, r^2= 9.6D-01 + MO Center= -5.7D-01, -7.8D-15, -2.6D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.358065 1 O s 17 -1.576994 2 H s @@ -16826,14 +17706,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.378118 1 O dyy 12 0.310160 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.027524D+00 - MO Center= -1.1D-02, -3.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.1D-02, 2.8D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.996886 1 O dzz 10 -0.623950 1 O dxx 13 -0.326223 1 O dyy 6 -0.188567 1 O s Vector 15 Occ=0.000000D+00 E= 2.030387D+00 - MO Center= -9.2D-03, -6.6D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -9.2D-03, -5.7D-16, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.513987 1 O dxy 14 0.839671 1 O dyz @@ -16841,13 +17721,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.665821350605 0.000000000000 1.745816607427 - 0.000000000000 7.848675195009 0.000000000000 - 1.745816607427 0.000000000000 5.182853844404 + 2.665821350511 0.000000000000 1.745816607337 + 0.000000000000 7.848675195425 0.000000000000 + 1.745816607337 0.000000000000 5.182853844914 Mulliken analysis of the total density -------------------------------------- @@ -16863,17 +17743,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.135897 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.877023 0.000000 -0.088527 2 2 0 0 -2.826735 0.000000 5.125879 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.549229 0.000000 -1.649530 2 0 2 0 -5.452160 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.393730 0.000000 2.398906 NWChem Property Module @@ -16886,7 +17766,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8874897085 A.U. DMX 0.1358973131 DMXEFC 0.0000000000 @@ -16918,8 +17798,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -16933,7 +17813,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 9.6s + Forming initial guess at 18.4s Loading old vectors from job with title : @@ -16941,7 +17821,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 9.6s + Starting SCF solution at 18.4s @@ -16956,55 +17836,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9023670119 1.14D-01 3.88D-02 8.9 - 2 -75.9032038833 7.96D-03 2.99D-03 9.0 - 3 -75.9032119105 5.86D-05 2.09D-05 9.0 - 4 -75.9032119108 7.20D-08 2.52D-08 9.1 + 1 -75.9023670119 1.14D-01 3.88D-02 18.4 + 2 -75.9032038833 7.96D-03 2.99D-03 18.4 + 3 -75.9032119105 5.86D-05 2.09D-05 18.5 + 4 -75.9032119108 7.20D-08 2.52D-08 18.6 Final RHF results ------------------ - Total SCF energy = -75.903211910797 - One-electron energy = -122.015874928610 - Two-electron energy = 37.383003754698 - Nuclear repulsion energy = 8.729659263115 + Total SCF energy = -75.903211910802 + One-electron energy = -122.015874928932 + Two-electron energy = 37.383003754857 + Nuclear repulsion energy = 8.729659263273 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5723 - 2 -1.3454 - 3 -0.6814 - 4 -0.5270 - 5 -0.4988 - 6 0.1287 - 7 0.2964 - 8 0.9105 - 9 1.1177 - 10 1.1676 - 11 1.2389 - 12 1.4188 - 13 1.4648 - 14 2.0331 - 15 2.0362 + 1 -20.5723 + 2 -1.3454 + 3 -0.6814 + 4 -0.5270 + 5 -0.4988 + 6 0.1287 + 7 0.2964 + 8 0.9105 + 9 1.1177 + 10 1.1676 + 11 1.2389 + 12 1.4188 + 13 1.4648 + 14 2.0331 + 15 2.0362 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.345409D+00 - MO Center= -1.6D-01, -1.4D-14, -4.2D-02, r^2= 4.7D-01 + MO Center= -1.6D-01, 1.2D-14, -4.2D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477476 1 O s 6 0.426713 1 O s 1 -0.210798 1 O s 16 0.197040 2 H s Vector 3 Occ=2.000000D+00 E=-6.814472D-01 - MO Center= 9.1D-02, -1.6D-15, 3.9D-02, r^2= 7.4D-01 + MO Center= 9.1D-02, 4.2D-15, 3.9D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.453322 1 O px 6 0.296806 1 O s @@ -17012,7 +17892,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.261614 2 H s Vector 4 Occ=2.000000D+00 E=-5.269990D-01 - MO Center= 2.0D-01, 2.1D-16, -2.3D-02, r^2= 9.8D-01 + MO Center= 2.0D-01, 7.3D-16, -2.3D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.475128 1 O pz 9 0.370345 1 O pz @@ -17021,13 +17901,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.156710 1 O px Vector 5 Occ=2.000000D+00 E=-4.987580D-01 - MO Center= -3.4D-02, 8.0D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -3.4D-02, -6.6D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647130 1 O py 8 0.503301 1 O py Vector 6 Occ=0.000000D+00 E= 1.286840D-01 - MO Center= 7.8D-01, -5.1D-15, -5.7D-01, r^2= 1.8D+00 + MO Center= 7.8D-01, 3.3D-15, -5.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.021972 3 H s 6 -0.775985 1 O s @@ -17036,7 +17916,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.242335 1 O pz 18 0.187969 3 H s Vector 7 Occ=0.000000D+00 E= 2.963783D-01 - MO Center= -8.9D-01, -8.9D-15, -6.3D-01, r^2= 1.9D+00 + MO Center= -8.9D-01, 5.7D-15, -6.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.977443 2 H s 6 -1.243324 1 O s @@ -17044,7 +17924,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.283307 1 O pz 3 0.247023 1 O px Vector 8 Occ=0.000000D+00 E= 9.104908D-01 - MO Center= 1.1D+00, 5.5D-16, -6.6D-01, r^2= 1.2D+00 + MO Center= 1.1D+00, -3.7D-16, -6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.271285 3 H s 18 -1.156635 3 H s @@ -17053,23 +17933,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.212771 1 O pz 3 0.169927 1 O px Vector 9 Occ=0.000000D+00 E= 1.117694D+00 - MO Center= 2.7D-01, -6.8D-14, 5.1D-01, r^2= 1.2D+00 + MO Center= 2.7D-01, 6.7D-14, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.309817 1 O s 9 0.811223 1 O pz - 2 -0.809555 1 O s 7 0.621667 1 O px + 6 1.309817 1 O s 2 -0.809555 1 O s + 9 0.811223 1 O pz 7 0.621667 1 O px 5 -0.560187 1 O pz 16 0.556543 2 H s 13 -0.312086 1 O dyy 15 -0.303837 1 O dzz 19 -0.288267 3 H s 10 -0.262864 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167640D+00 - MO Center= -2.3D-02, -3.2D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.3D-02, 6.6D-15, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040213 1 O py 4 -0.957579 1 O py Vector 11 Occ=0.000000D+00 E= 1.238918D+00 - MO Center= -3.7D-01, 3.5D-14, 2.3D-01, r^2= 9.4D-01 + MO Center= -3.7D-01, -3.1D-14, 2.3D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.348929 1 O s 7 -1.089282 1 O px @@ -17079,7 +17959,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.216732 1 O dxx 19 0.166134 3 H s Vector 12 Occ=0.000000D+00 E= 1.418765D+00 - MO Center= 1.2D-01, 1.9D-14, -1.9D-01, r^2= 1.0D+00 + MO Center= 1.2D-01, -1.3D-14, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.762829 1 O s 9 -0.788320 1 O pz @@ -17089,7 +17969,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.314354 3 H s 5 0.297869 1 O pz Vector 13 Occ=0.000000D+00 E= 1.464822D+00 - MO Center= -5.5D-01, 2.7D-14, -3.3D-01, r^2= 1.2D+00 + MO Center= -5.5D-01, -2.0D-14, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.953131 1 O s 17 -1.658521 2 H s @@ -17099,14 +17979,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.354048 1 O dxx 15 -0.331223 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.033125D+00 - MO Center= -1.0D-02, -3.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.0D-02, 2.8D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.994122 1 O dzz 10 -0.633679 1 O dxx 13 -0.316013 1 O dyy 6 -0.174430 1 O s Vector 15 Occ=0.000000D+00 E= 2.036195D+00 - MO Center= -9.2D-03, -6.9D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -9.2D-03, -8.7D-16, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.509069 1 O dxy 14 0.848594 1 O dyz @@ -17114,13 +17994,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.839132587055 0.000000000000 1.804815367465 - 0.000000000000 8.355743704699 0.000000000000 - 1.804815367465 0.000000000000 5.516611117644 + 2.839132586572 0.000000000000 1.804815367266 + 0.000000000000 8.355743704285 0.000000000000 + 1.804815367266 0.000000000000 5.516611117713 Mulliken analysis of the total density -------------------------------------- @@ -17136,17 +18016,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.118862 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.883560 0.000000 -0.123938 2 2 0 0 -2.786259 0.000000 5.457045 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.553209 0.000000 -1.706438 2 0 2 0 -5.503393 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.397568 0.000000 2.554567 NWChem Property Module @@ -17159,7 +18039,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8915193383 A.U. DMX 0.1188619460 DMXEFC 0.0000000000 @@ -17168,12 +18048,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8915193383 A.U. - Dipole moment 2.2660332572 Debye(s) + Dipole moment 2.2660332571 Debye(s) DMX 0.3021192151 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2458029082 DMZEFC 0.0000000000 + DMZ -2.2458029081 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2660332572 DEBYE(S) + Total dipole 2.2660332571 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -17191,8 +18071,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -17206,7 +18086,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 9.8s + Forming initial guess at 18.7s Loading old vectors from job with title : @@ -17214,7 +18094,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 9.8s + Starting SCF solution at 18.7s @@ -17229,55 +18109,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9081841915 1.07D-01 3.59D-02 9.1 - 2 -75.9089484648 7.79D-03 2.55D-03 9.1 - 3 -75.9089564475 1.44D-05 4.47D-06 9.2 - 4 -75.9089564475 5.17D-08 2.01D-08 9.2 + 1 -75.9081841915 1.07D-01 3.59D-02 18.7 + 2 -75.9089484648 7.79D-03 2.55D-03 18.7 + 3 -75.9089564475 1.44D-05 4.47D-06 18.8 + 4 -75.9089564475 5.17D-08 2.01D-08 18.9 Final RHF results ------------------ - Total SCF energy = -75.908956447534 - One-electron energy = -121.475867610112 - Two-electron energy = 37.145351113339 - Nuclear repulsion energy = 8.421560049238 + Total SCF energy = -75.908956447541 + One-electron energy = -121.475867609957 + Two-electron energy = 37.145351113293 + Nuclear repulsion energy = 8.421560049122 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5785 - 2 -1.3284 - 3 -0.6692 - 4 -0.5191 - 5 -0.4973 - 6 0.1190 - 7 0.2898 - 8 0.9106 - 9 1.1196 - 10 1.1676 - 11 1.2145 - 12 1.3985 - 13 1.4427 - 14 2.0387 - 15 2.0421 + 1 -20.5785 + 2 -1.3284 + 3 -0.6692 + 4 -0.5191 + 5 -0.4973 + 6 0.1190 + 7 0.2898 + 8 0.9106 + 9 1.1196 + 10 1.1676 + 11 1.2145 + 12 1.3985 + 13 1.4427 + 14 2.0387 + 15 2.0421 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.328379D+00 - MO Center= -1.6D-01, -1.5D-14, -3.2D-02, r^2= 4.8D-01 + MO Center= -1.6D-01, 1.2D-14, -3.2D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479859 1 O s 6 0.441946 1 O s 1 -0.211650 1 O s 16 0.184852 2 H s Vector 3 Occ=2.000000D+00 E=-6.692000D-01 - MO Center= 6.3D-02, 2.9D-16, 3.8D-02, r^2= 7.6D-01 + MO Center= 6.3D-02, 3.9D-15, 3.8D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.446424 1 O px 6 0.290992 1 O s @@ -17285,7 +18165,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.261968 2 H s Vector 4 Occ=2.000000D+00 E=-5.191393D-01 - MO Center= 2.2D-01, -2.2D-16, -4.7D-02, r^2= 1.0D+00 + MO Center= 2.2D-01, 3.0D-16, -4.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.464902 1 O pz 9 0.365706 1 O pz @@ -17294,13 +18174,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.163214 1 O px Vector 5 Occ=2.000000D+00 E=-4.973461D-01 - MO Center= -3.4D-02, 7.9D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -3.4D-02, -6.6D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647849 1 O py 8 0.502588 1 O py Vector 6 Occ=0.000000D+00 E= 1.190387D-01 - MO Center= 7.8D-01, -4.8D-15, -5.7D-01, r^2= 1.8D+00 + MO Center= 7.8D-01, 3.0D-15, -5.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.989915 3 H s 6 -0.720216 1 O s @@ -17309,7 +18189,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.250040 1 O pz 18 0.195173 3 H s Vector 7 Occ=0.000000D+00 E= 2.897528D-01 - MO Center= -9.0D-01, -8.2D-15, -6.3D-01, r^2= 1.9D+00 + MO Center= -9.0D-01, 5.4D-15, -6.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.901637 2 H s 6 -1.181857 1 O s @@ -17317,7 +18197,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.293423 1 O pz 3 0.253560 1 O px Vector 8 Occ=0.000000D+00 E= 9.105693D-01 - MO Center= 1.1D+00, 4.0D-16, -7.0D-01, r^2= 1.2D+00 + MO Center= 1.1D+00, -1.9D-16, -7.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.291434 3 H s 18 -1.163475 3 H s @@ -17326,7 +18206,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.210460 1 O dxz 3 0.170525 1 O px Vector 9 Occ=0.000000D+00 E= 1.119559D+00 - MO Center= 2.4D-01, -7.5D-14, 5.0D-01, r^2= 1.2D+00 + MO Center= 2.4D-01, 7.3D-14, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.424417 1 O s 2 -0.847848 1 O s @@ -17336,13 +18216,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.265368 1 O dxx 19 -0.254104 3 H s Vector 10 Occ=0.000000D+00 E= 1.167628D+00 - MO Center= -2.4D-02, -5.8D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.4D-02, 2.6D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040544 1 O py 4 -0.957145 1 O py Vector 11 Occ=0.000000D+00 E= 1.214544D+00 - MO Center= -4.1D-01, 6.4D-14, 1.7D-01, r^2= 9.0D-01 + MO Center= -4.1D-01, -5.5D-14, 1.7D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.238718 1 O s 16 -1.005675 2 H s @@ -17351,7 +18231,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.230640 1 O dxx 3 0.154034 1 O px Vector 12 Occ=0.000000D+00 E= 1.398473D+00 - MO Center= 4.5D-03, 3.9D-15, -6.9D-02, r^2= 1.1D+00 + MO Center= 4.5D-03, -1.2D-15, -6.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.948996 1 O px 3 -0.906958 1 O px @@ -17361,7 +18241,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.288208 1 O dxx 2 -0.238085 1 O s Vector 13 Occ=0.000000D+00 E= 1.442667D+00 - MO Center= -3.9D-01, 4.4D-14, -3.8D-01, r^2= 1.3D+00 + MO Center= -3.9D-01, -3.2D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.232883 1 O s 17 -1.538721 2 H s @@ -17371,14 +18251,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.374889 1 O dzz 13 -0.339957 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.038711D+00 - MO Center= -9.8D-03, -3.0D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -9.8D-03, 2.5D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.990719 1 O dzz 10 -0.644028 1 O dxx 13 -0.305356 1 O dyy 6 -0.159531 1 O s Vector 15 Occ=0.000000D+00 E= 2.042143D+00 - MO Center= -9.3D-03, -7.1D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -9.3D-03, -4.3D-16, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.505262 1 O dxy 14 0.855424 1 O dyz @@ -17390,9 +18270,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.018229665991 0.000000000000 1.863814128989 - 0.000000000000 8.879639197379 0.000000000000 - 1.863814128989 0.000000000000 5.861409531388 + 3.018229665557 0.000000000000 1.863814128833 + 0.000000000000 8.879639197438 0.000000000000 + 1.863814128833 0.000000000000 5.861409531881 Mulliken analysis of the total density -------------------------------------- @@ -17408,17 +18288,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.101654 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.888677 0.000000 -0.159349 2 2 0 0 -2.745496 0.000000 5.799166 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.554154 0.000000 -1.763346 2 0 2 0 -5.552744 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.399115 0.000000 2.715651 NWChem Property Module @@ -17436,16 +18316,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8944716630 A.U. DMX 0.1016541540 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8886765379 DMZEFC 0.0000000000 + DMZ -0.8886765378 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8944716630 A.U. - Dipole moment 2.2735373749 Debye(s) + Dipole moment 2.2735373748 Debye(s) DMX 0.2583810399 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2588075246 DMZEFC 0.0000000000 + DMZ -2.2588075245 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2735373749 DEBYE(S) + Total dipole 2.2735373748 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -17463,8 +18343,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -17478,7 +18358,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 9.9s + Forming initial guess at 19.0s Loading old vectors from job with title : @@ -17486,7 +18366,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 9.9s + Starting SCF solution at 19.0s @@ -17501,55 +18381,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9085840476 1.00D-01 3.73D-02 9.2 - 2 -75.9092816659 7.61D-03 2.55D-03 9.3 - 3 -75.9092895682 1.68D-05 6.70D-06 9.3 - 4 -75.9092895682 5.97D-08 2.08D-08 9.3 + 1 -75.9085840476 1.00D-01 3.73D-02 19.0 + 2 -75.9092816659 7.61D-03 2.55D-03 19.0 + 3 -75.9092895682 1.68D-05 6.70D-06 19.1 + 4 -75.9092895682 5.97D-08 2.08D-08 19.2 Final RHF results ------------------ - Total SCF energy = -75.909289568177 - One-electron energy = -120.964031536410 - Two-electron energy = 36.919363060176 - Nuclear repulsion energy = 8.135378908057 + Total SCF energy = -75.909289568180 + One-electron energy = -120.964031535829 + Two-electron energy = 36.919363059945 + Nuclear repulsion energy = 8.135378907705 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5847 - 2 -1.3129 - 3 -0.6574 - 4 -0.5114 - 5 -0.4963 - 6 0.1095 - 7 0.2824 - 8 0.9120 - 9 1.1192 - 10 1.1674 - 11 1.1859 - 12 1.3796 - 13 1.4292 - 14 2.0442 - 15 2.0481 + 1 -20.5847 + 2 -1.3129 + 3 -0.6574 + 4 -0.5114 + 5 -0.4963 + 6 0.1095 + 7 0.2824 + 8 0.9120 + 9 1.1192 + 10 1.1674 + 11 1.1859 + 12 1.3796 + 13 1.4292 + 14 2.0442 + 15 2.0481 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.312890D+00 - MO Center= -1.5D-01, -1.5D-14, -2.1D-02, r^2= 4.8D-01 + MO Center= -1.5D-01, 1.2D-14, -2.1D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482374 1 O s 6 0.455512 1 O s 1 -0.212635 1 O s 16 0.173306 2 H s Vector 3 Occ=2.000000D+00 E=-6.574121D-01 - MO Center= 3.4D-02, 2.2D-15, 3.6D-02, r^2= 7.8D-01 + MO Center= 3.4D-02, 3.6D-15, 3.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.439668 1 O px 5 0.288164 1 O pz @@ -17557,7 +18437,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.262287 2 H s 9 0.160077 1 O pz Vector 4 Occ=2.000000D+00 E=-5.114072D-01 - MO Center= 2.5D-01, -4.8D-16, -6.9D-02, r^2= 1.1D+00 + MO Center= 2.5D-01, 1.7D-16, -6.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.454999 1 O pz 9 0.360750 1 O pz @@ -17566,13 +18446,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.169393 1 O px Vector 5 Occ=2.000000D+00 E=-4.962532D-01 - MO Center= -3.3D-02, 7.8D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -3.3D-02, -6.6D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648791 1 O py 8 0.501627 1 O py Vector 6 Occ=0.000000D+00 E= 1.095442D-01 - MO Center= 7.8D-01, -4.6D-15, -5.6D-01, r^2= 1.8D+00 + MO Center= 7.8D-01, 2.9D-15, -5.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.959235 3 H s 6 -0.668554 1 O s @@ -17581,7 +18461,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.251593 1 O px 18 0.201661 3 H s Vector 7 Occ=0.000000D+00 E= 2.824207D-01 - MO Center= -9.1D-01, -7.7D-15, -6.3D-01, r^2= 1.9D+00 + MO Center= -9.1D-01, 5.2D-15, -6.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.827795 2 H s 6 -1.120513 1 O s @@ -17589,7 +18469,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.301665 1 O pz 3 0.260550 1 O px Vector 8 Occ=0.000000D+00 E= 9.120058D-01 - MO Center= 1.2D+00, 3.1D-16, -7.3D-01, r^2= 1.2D+00 + MO Center= 1.2D+00, -1.9D-16, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.306537 3 H s 18 -1.170702 3 H s @@ -17599,7 +18479,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.164641 1 O px Vector 9 Occ=0.000000D+00 E= 1.119177D+00 - MO Center= 1.9D-01, -7.3D-14, 4.4D-01, r^2= 1.3D+00 + MO Center= 1.9D-01, 7.3D-14, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.484923 1 O s 2 -0.869940 1 O s @@ -17609,13 +18489,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.308483 1 O dzz 10 -0.257088 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167438D+00 - MO Center= -2.4D-02, -2.1D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.4D-02, 1.4D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040998 1 O py 4 -0.956544 1 O py Vector 11 Occ=0.000000D+00 E= 1.185949D+00 - MO Center= -4.4D-01, 2.1D-13, 1.4D-01, r^2= 9.0D-01 + MO Center= -4.4D-01, -1.7D-13, 1.4D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.194442 1 O s 16 -1.011656 2 H s @@ -17624,7 +18504,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.250418 1 O dxx 15 -0.165094 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.379600D+00 - MO Center= -7.0D-02, -1.5D-15, 1.9D-02, r^2= 1.2D+00 + MO Center= -7.0D-02, 2.2D-15, 1.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.154654 1 O px 3 -0.969964 1 O px @@ -17634,24 +18514,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.154845 1 O pz Vector 13 Occ=0.000000D+00 E= 1.429248D+00 - MO Center= -2.7D-01, 5.0D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= -2.7D-01, -3.7D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.154344 1 O s 17 -1.356757 2 H s 2 -1.330879 1 O s 9 -1.081095 1 O pz - 7 -0.613328 1 O px 5 0.611933 1 O pz + 5 0.611933 1 O pz 7 -0.613328 1 O px 10 -0.512956 1 O dxx 15 -0.377574 1 O dzz 18 -0.341772 3 H s 13 -0.307489 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.044172D+00 - MO Center= -9.4D-03, -2.9D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -9.4D-03, 2.5D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.986644 1 O dzz 10 -0.655161 1 O dxx 13 -0.293821 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.048092D+00 - MO Center= -9.5D-03, -7.2D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -9.5D-03, -1.1D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.502343 1 O dxy 14 0.860625 1 O dyz @@ -17659,13 +18539,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.203112587412 0.000000000000 1.922812891999 - 0.000000000000 9.420361673049 0.000000000000 - 1.922812891999 0.000000000000 6.217249085636 + 3.203112587033 0.000000000000 1.922812891886 + 0.000000000000 9.420361673612 0.000000000000 + 1.922812891886 0.000000000000 6.217249086579 Mulliken analysis of the total density -------------------------------------- @@ -17681,17 +18561,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.084487 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.892420 0.000000 -0.194759 2 2 0 0 -2.704589 0.000000 6.152243 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.552200 0.000000 -1.820254 2 0 2 0 -5.600270 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.398585 0.000000 2.882157 NWChem Property Module @@ -17704,21 +18584,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8964100742 A.U. + Dipole moment 0.8964100741 A.U. DMX 0.0844874406 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8924196846 DMZEFC 0.0000000000 + DMZ -0.8924196845 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8964100742 A.U. + Total dipole 0.8964100741 A.U. - Dipole moment 2.2784643617 Debye(s) + Dipole moment 2.2784643616 Debye(s) DMX 0.2147472768 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2683217264 DMZEFC 0.0000000000 + DMZ -2.2683217263 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2784643617 DEBYE(S) + Total dipole 2.2784643616 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -17736,8 +18616,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -17751,7 +18631,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 10.1s + Forming initial guess at 19.3s Loading old vectors from job with title : @@ -17759,7 +18639,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 10.1s + Starting SCF solution at 19.3s @@ -17774,55 +18654,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9047410860 9.40D-02 3.61D-02 9.4 - 2 -75.9053778340 7.42D-03 2.64D-03 9.4 - 3 -75.9053856470 1.70D-05 7.83D-06 9.4 - 4 -75.9053856470 8.15D-08 2.78D-08 9.5 + 1 -75.9047410860 9.40D-02 3.61D-02 19.2 + 2 -75.9053778340 7.42D-03 2.64D-03 19.3 + 3 -75.9053856470 1.70D-05 7.83D-06 19.4 + 4 -75.9053856471 8.15D-08 2.78D-08 19.5 Final RHF results ------------------ - Total SCF energy = -75.905385647048 - One-electron energy = -120.478363492135 - Two-electron energy = 36.704193278116 - Nuclear repulsion energy = 7.868784566971 + Total SCF energy = -75.905385647053 + One-electron energy = -120.478363492378 + Two-electron energy = 36.704193278253 + Nuclear repulsion energy = 7.868784567071 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5908 - 2 -1.2989 - 3 -0.6460 - 4 -0.5038 - 5 -0.4955 - 6 0.1002 - 7 0.2744 - 8 0.9146 - 9 1.1146 - 10 1.1575 - 11 1.1671 - 12 1.3657 - 13 1.4189 - 14 2.0494 - 15 2.0539 + 1 -20.5908 + 2 -1.2989 + 3 -0.6460 + 4 -0.5038 + 5 -0.4955 + 6 0.1002 + 7 0.2744 + 8 0.9146 + 9 1.1146 + 10 1.1575 + 11 1.1671 + 12 1.3657 + 13 1.4189 + 14 2.0494 + 15 2.0539 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.298879D+00 - MO Center= -1.4D-01, -1.6D-14, -1.1D-02, r^2= 4.9D-01 + MO Center= -1.4D-01, 1.3D-14, -1.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.485021 1 O s 6 0.467532 1 O s 1 -0.213713 1 O s 16 0.162346 2 H s Vector 3 Occ=2.000000D+00 E=-6.460461D-01 - MO Center= 5.6D-03, 3.9D-15, 3.2D-02, r^2= 8.0D-01 + MO Center= 5.6D-03, 3.3D-15, 3.2D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.433083 1 O px 5 0.294836 1 O pz @@ -17830,7 +18710,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.262478 2 H s 9 0.170020 1 O pz Vector 4 Occ=2.000000D+00 E=-5.038285D-01 - MO Center= 2.7D-01, 1.6D-15, -9.1D-02, r^2= 1.1D+00 + MO Center= 2.7D-01, -4.8D-16, -9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.445492 1 O pz 9 0.355611 1 O pz @@ -17839,13 +18719,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.172216 1 O s Vector 5 Occ=2.000000D+00 E=-4.954586D-01 - MO Center= -3.3D-02, 7.4D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -3.3D-02, -6.5D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649919 1 O py 8 0.500459 1 O py Vector 6 Occ=0.000000D+00 E= 1.002320D-01 - MO Center= 7.9D-01, -4.4D-15, -5.6D-01, r^2= 1.8D+00 + MO Center= 7.9D-01, 2.8D-15, -5.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.930058 3 H s 6 -0.620670 1 O s @@ -17854,7 +18734,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.252426 1 O px 18 0.207484 3 H s Vector 7 Occ=0.000000D+00 E= 2.743790D-01 - MO Center= -9.1D-01, -6.9D-15, -6.3D-01, r^2= 1.9D+00 + MO Center= -9.1D-01, 4.7D-15, -6.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.755819 2 H s 6 -1.059697 1 O s @@ -17862,7 +18742,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.308154 1 O pz 3 0.267856 1 O px Vector 8 Occ=0.000000D+00 E= 9.146302D-01 - MO Center= 1.2D+00, 2.2D-16, -7.6D-01, r^2= 1.2D+00 + MO Center= 1.2D+00, -9.8D-17, -7.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.317135 3 H s 18 -1.178324 3 H s @@ -17872,7 +18752,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.167928 1 O px Vector 9 Occ=0.000000D+00 E= 1.114622D+00 - MO Center= 5.8D-02, -4.9D-14, 2.8D-01, r^2= 1.5D+00 + MO Center= 5.8D-02, 4.8D-14, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.378913 1 O s 16 0.849639 2 H s @@ -17882,23 +18762,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.278693 1 O dzz 10 -0.212372 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.157499D+00 - MO Center= -4.0D-01, -6.2D-13, 2.2D-01, r^2= 9.7D-01 + MO Center= -4.0D-01, 5.0D-13, 2.2D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.374901 1 O s 16 -0.882525 2 H s 5 -0.641737 1 O pz 2 -0.539676 1 O s 7 -0.384598 1 O px 10 -0.296726 1 O dxx - 12 -0.259589 1 O dxz 9 0.258450 1 O pz + 9 0.258450 1 O pz 12 -0.259589 1 O dxz 15 -0.225444 1 O dzz 17 0.159658 2 H s Vector 11 Occ=0.000000D+00 E= 1.167110D+00 - MO Center= -2.5D-02, 6.0D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.5D-02, -5.0D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041557 1 O py 4 -0.955804 1 O py Vector 12 Occ=0.000000D+00 E= 1.365651D+00 - MO Center= -7.9D-02, -1.8D-16, 8.3D-02, r^2= 1.2D+00 + MO Center= -7.9D-02, 2.6D-15, 8.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.246434 1 O px 3 -0.983243 1 O px @@ -17908,7 +18788,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.156217 1 O pz Vector 13 Occ=0.000000D+00 E= 1.418881D+00 - MO Center= -2.0D-01, 5.2D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= -2.0D-01, -3.8D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.996541 1 O s 2 -1.276870 1 O s @@ -17918,14 +18798,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.355838 3 H s 13 -0.284839 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.049424D+00 - MO Center= -9.0D-03, -2.7D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -9.0D-03, 2.3D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.981847 1 O dzz 10 -0.667153 1 O dxx 13 -0.281086 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.053928D+00 - MO Center= -9.8D-03, -7.6D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -9.8D-03, -7.9D-16, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.500132 1 O dxy 14 0.864552 1 O dyz @@ -17933,13 +18813,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.393781351320 0.000000000000 1.981811656497 - 0.000000000000 9.977911131708 0.000000000000 - 1.981811656497 0.000000000000 6.584129780388 + 3.393781350505 0.000000000000 1.981811656275 + 0.000000000000 9.977911131361 0.000000000000 + 1.981811656275 0.000000000000 6.584129780856 Mulliken analysis of the total density -------------------------------------- @@ -17955,17 +18835,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.067560 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.894870 0.000000 -0.230170 2 2 0 0 -2.663612 0.000000 6.516275 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.547527 0.000000 -1.877162 2 0 2 0 -5.646033 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.396166 0.000000 3.054086 NWChem Property Module @@ -17978,21 +18858,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8974162784 A.U. DMX 0.0675599640 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8948696151 DMZEFC 0.0000000000 + DMZ -0.8948696150 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8974162784 A.U. - Dipole moment 2.2810218972 Debye(s) - DMX 0.1717215978 DMXEFC 0.0000000000 + Dipole moment 2.2810218970 Debye(s) + DMX 0.1717215979 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2745488757 DMZEFC 0.0000000000 + DMZ -2.2745488756 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2810218972 DEBYE(S) + Total dipole 2.2810218970 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -18010,8 +18890,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -18025,7 +18905,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 10.2s + Forming initial guess at 19.6s Loading old vectors from job with title : @@ -18033,7 +18913,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 10.2s + Starting SCF solution at 19.6s @@ -18048,55 +18928,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8975913498 8.83D-02 3.35D-02 9.5 - 2 -75.8981727293 7.22D-03 2.71D-03 9.5 - 3 -75.8981803928 1.75D-05 8.34D-06 9.6 - 4 -75.8981803928 3.34D-08 1.35D-08 9.6 + 1 -75.8975913498 8.83D-02 3.35D-02 19.5 + 2 -75.8981727293 7.22D-03 2.71D-03 19.6 + 3 -75.8981803928 1.75D-05 8.34D-06 19.7 + 4 -75.8981803928 3.34D-08 1.35D-08 19.8 Final RHF results ------------------ - Total SCF energy = -75.898180392777 - One-electron energy = -120.017032964824 - Two-electron energy = 36.499080289410 - Nuclear repulsion energy = 7.619772282637 + Total SCF energy = -75.898180392776 + One-electron energy = -120.017032964664 + Two-electron energy = 36.499080289372 + Nuclear repulsion energy = 7.619772282516 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5967 - 2 -1.2863 - 3 -0.6351 - 4 -0.4964 - 5 -0.4949 - 6 0.0911 - 7 0.2656 - 8 0.9183 - 9 1.1000 - 10 1.1378 - 11 1.1667 - 12 1.3559 - 13 1.4097 - 14 2.0544 - 15 2.0596 + 1 -20.5967 + 2 -1.2863 + 3 -0.6351 + 4 -0.4964 + 5 -0.4949 + 6 0.0911 + 7 0.2656 + 8 0.9183 + 9 1.1000 + 10 1.1378 + 11 1.1667 + 12 1.3559 + 13 1.4097 + 14 2.0544 + 15 2.0596 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.286273D+00 - MO Center= -1.4D-01, -1.6D-14, 5.6D-04, r^2= 5.0D-01 + MO Center= -1.4D-01, 1.3D-14, 5.6D-04, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.487786 1 O s 6 0.478127 1 O s 1 -0.214846 1 O s 16 0.151932 2 H s Vector 3 Occ=2.000000D+00 E=-6.350678D-01 - MO Center= -2.3D-02, 5.7D-15, 2.7D-02, r^2= 8.2D-01 + MO Center= -2.3D-02, 2.9D-15, 2.7D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.426694 1 O px 5 0.300532 1 O pz @@ -18104,7 +18984,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.262473 2 H s 9 0.179097 1 O pz Vector 4 Occ=2.000000D+00 E=-4.964256D-01 - MO Center= 3.0D-01, 2.5D-14, -1.1D-01, r^2= 1.1D+00 + MO Center= 3.0D-01, -1.0D-15, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.436440 1 O pz 9 0.350406 1 O pz @@ -18113,13 +18993,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.162108 1 O s Vector 5 Occ=2.000000D+00 E=-4.949392D-01 - MO Center= -3.2D-02, 4.9D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -3.2D-02, -6.5D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651197 1 O py 8 0.499122 1 O py Vector 6 Occ=0.000000D+00 E= 9.112521D-02 - MO Center= 7.9D-01, -4.2D-15, -5.5D-01, r^2= 1.8D+00 + MO Center= 7.9D-01, 2.8D-15, -5.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.902454 3 H s 6 -0.576261 1 O s @@ -18128,7 +19008,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.252910 1 O px 18 0.212698 3 H s Vector 7 Occ=0.000000D+00 E= 2.656437D-01 - MO Center= -9.2D-01, -6.2D-15, -6.2D-01, r^2= 1.8D+00 + MO Center= -9.2D-01, 4.5D-15, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.685671 2 H s 6 -0.999776 1 O s @@ -18136,7 +19016,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.313005 1 O pz 3 0.275337 1 O px Vector 8 Occ=0.000000D+00 E= 9.182509D-01 - MO Center= 1.2D+00, 8.7D-17, -8.0D-01, r^2= 1.2D+00 + MO Center= 1.2D+00, -4.5D-17, -8.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.323402 3 H s 18 -1.186157 3 H s @@ -18146,7 +19026,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.164099 1 O px Vector 9 Occ=0.000000D+00 E= 1.100007D+00 - MO Center= -2.7D-01, -1.2D-14, -6.0D-02, r^2= 1.4D+00 + MO Center= -2.7D-01, 8.9D-15, -6.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.121741 2 H s 6 0.895698 1 O s @@ -18156,23 +19036,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.176704 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.137772D+00 - MO Center= -1.4D-01, -2.9D-13, 4.8D-01, r^2= 1.1D+00 + MO Center= -1.4D-01, 2.5D-13, 4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.794983 1 O s 2 -0.835909 1 O s 5 -0.702317 1 O pz 16 -0.496322 2 H s 9 0.469376 1 O pz 10 -0.359695 1 O dxx 15 -0.322165 1 O dzz 13 -0.256644 1 O dyy - 19 -0.184276 3 H s 12 -0.156263 1 O dxz + 19 -0.184276 3 H s 3 -0.155740 1 O px Vector 11 Occ=0.000000D+00 E= 1.166679D+00 - MO Center= -2.5D-02, 2.3D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.5D-02, -2.1D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042202 1 O py 4 -0.954952 1 O py Vector 12 Occ=0.000000D+00 E= 1.355865D+00 - MO Center= -5.5D-02, -4.5D-16, 1.3D-01, r^2= 1.2D+00 + MO Center= -5.5D-02, 2.1D-15, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.273811 1 O px 3 -0.978428 1 O px @@ -18181,24 +19061,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.184205 1 O pz 5 0.178051 1 O pz Vector 13 Occ=0.000000D+00 E= 1.409740D+00 - MO Center= -1.7D-01, 5.1D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= -1.7D-01, -3.8D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.837365 1 O s 2 -1.222745 1 O s - 17 -1.113642 2 H s 9 -1.109143 1 O pz + 9 -1.109143 1 O pz 17 -1.113642 2 H s 5 0.652706 1 O pz 7 -0.553720 1 O px 10 -0.499909 1 O dxx 15 -0.358309 1 O dzz 18 -0.350895 3 H s 13 -0.268807 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.054405D+00 - MO Center= -8.7D-03, -2.6D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -8.7D-03, 2.2D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.976265 1 O dzz 10 -0.680001 1 O dxx 13 -0.266926 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.059560D+00 - MO Center= -1.0D-02, -7.2D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.0D-02, -8.7D-16, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.498484 1 O dxy 14 0.867480 1 O dyz @@ -18210,9 +19090,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.590235957714 0.000000000000 2.040810422481 - 0.000000000000 10.552287573358 0.000000000000 - 2.040810422481 0.000000000000 6.962051615644 + 3.590235956947 0.000000000000 2.040810422302 + 0.000000000000 10.552287573533 0.000000000000 + 2.040810422302 0.000000000000 6.962051616586 Mulliken analysis of the total density -------------------------------------- @@ -18228,17 +19108,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.051053 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.896132 0.000000 -0.265581 2 2 0 0 -2.622579 0.000000 6.891263 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.540358 0.000000 -1.934070 2 0 2 0 -5.690093 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.392019 0.000000 3.231436 NWChem Property Module @@ -18253,19 +19133,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8975846415 A.U. + Dipole moment 0.8975846414 A.U. DMX 0.0510532165 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8961315516 DMZEFC 0.0000000000 + DMZ -0.8961315515 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8975846415 A.U. + Total dipole 0.8975846414 A.U. - Dipole moment 2.2814498366 Debye(s) + Dipole moment 2.2814498364 Debye(s) DMX 0.1297653135 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2777564225 DMZEFC 0.0000000000 + DMZ -2.2777564223 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2814498366 DEBYE(S) + Total dipole 2.2814498364 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -18283,8 +19163,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -18298,7 +19178,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 10.4s + Forming initial guess at 19.9s Loading old vectors from job with title : @@ -18306,7 +19186,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 10.4s + Starting SCF solution at 19.9s @@ -18321,50 +19201,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.6688293558 2.07D+00 7.61D-01 9.7 - 2 -74.8790272477 6.08D-01 2.67D-01 9.7 - 3 -74.9036906317 1.66D-01 7.45D-02 9.7 - 4 -74.9059814060 8.22D-03 3.19D-03 9.7 - 5 -74.9059865107 1.22D-05 5.05D-06 9.8 - 6 -74.9059865107 2.53D-08 9.73D-09 9.8 + 1 -74.6688293558 2.07D+00 7.61D-01 19.8 + 2 -74.8790272478 6.08D-01 2.67D-01 19.9 + 3 -74.9036906317 1.66D-01 7.45D-02 19.9 + 4 -74.9059814060 8.22D-03 3.19D-03 20.0 + 5 -74.9059865107 1.22D-05 5.05D-06 20.0 + 6 -74.9059865107 2.53D-08 9.73D-09 20.1 Final RHF results ------------------ - Total SCF energy = -74.905986510715 - One-electron energy = -130.172024222141 - Two-electron energy = 40.913391141572 - Nuclear repulsion energy = 14.352646569853 + Total SCF energy = -74.905986510741 + One-electron energy = -130.172024222316 + Two-electron energy = 40.913391141624 + Nuclear repulsion energy = 14.352646569951 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5589 - 2 -1.5949 - 3 -0.8644 - 4 -0.6172 - 5 -0.5372 - 6 0.2331 - 7 0.3398 - 8 1.0002 - 9 1.1197 - 10 1.1428 - 11 1.3422 - 12 1.5134 - 13 1.9274 - 14 2.0023 - 15 2.0054 + 1 -20.5589 + 2 -1.5949 + 3 -0.8644 + 4 -0.6172 + 5 -0.5372 + 6 0.2331 + 7 0.3398 + 8 1.0002 + 9 1.1197 + 10 1.1428 + 11 1.3422 + 12 1.5134 + 13 1.9274 + 14 2.0023 + 15 2.0054 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.594934D+00 - MO Center= -1.7D-01, -4.6D-14, -1.1D-01, r^2= 3.4D-01 + MO Center= -1.7D-01, 3.8D-14, -1.1D-01, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.439673 1 O s 16 0.358303 2 H s @@ -18372,7 +19252,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.169761 1 O s 3 -0.155824 1 O px Vector 3 Occ=2.000000D+00 E=-8.644107D-01 - MO Center= 2.5D-01, -4.3D-14, -2.9D-02, r^2= 5.1D-01 + MO Center= 2.5D-01, 2.0D-14, -2.9D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.544154 1 O px 16 -0.285481 2 H s @@ -18380,7 +19260,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.192687 1 O px Vector 4 Occ=2.000000D+00 E=-6.171575D-01 - MO Center= -1.3D-02, 6.0D-14, 2.4D-01, r^2= 5.8D-01 + MO Center= -1.3D-02, -3.4D-14, 2.4D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.584976 1 O pz 9 0.366456 1 O pz @@ -18388,13 +19268,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.165244 3 H s Vector 5 Occ=2.000000D+00 E=-5.372308D-01 - MO Center= -2.8D-02, 2.9D-13, 7.0D-02, r^2= 5.7D-01 + MO Center= -2.8D-02, -2.3D-13, 7.0D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.662167 1 O py 8 0.486178 1 O py Vector 6 Occ=0.000000D+00 E= 2.330805D-01 - MO Center= 5.1D-01, 4.2D-14, -6.3D-01, r^2= 2.3D+00 + MO Center= 5.1D-01, -3.2D-14, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.830206 1 O s 19 -1.341574 3 H s @@ -18402,7 +19282,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.287537 1 O px 3 0.152428 1 O px Vector 7 Occ=0.000000D+00 E= 3.397532D-01 - MO Center= -4.0D-01, -1.2D-14, -5.3D-01, r^2= 2.7D+00 + MO Center= -4.0D-01, 7.6D-15, -5.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.882673 2 H s 6 -1.552165 1 O s @@ -18410,7 +19290,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.227976 1 O px Vector 8 Occ=0.000000D+00 E= 1.000165D+00 - MO Center= 2.8D-01, -4.7D-14, 3.3D-01, r^2= 1.2D+00 + MO Center= 2.8D-01, 3.8D-14, 3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.230804 1 O px 17 1.205210 2 H s @@ -18419,7 +19299,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.518792 3 H s 2 -0.172408 1 O s Vector 9 Occ=0.000000D+00 E= 1.119686D+00 - MO Center= 1.2D-01, -6.1D-14, 1.7D-02, r^2= 1.3D+00 + MO Center= 1.2D-01, 4.9D-14, 1.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.032982 3 H s 9 0.805908 1 O pz @@ -18429,13 +19309,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.225220 1 O dyy 15 -0.175836 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.142830D+00 - MO Center= -1.1D-02, -1.2D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, 9.3D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.048110 1 O py 4 -0.945487 1 O py Vector 11 Occ=0.000000D+00 E= 1.342188D+00 - MO Center= 2.0D-01, 3.4D-14, -2.8D-02, r^2= 1.4D+00 + MO Center= 2.0D-01, -2.4D-14, -2.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.596436 1 O px 19 -1.381768 3 H s @@ -18445,7 +19325,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.272395 1 O s 18 0.270039 3 H s Vector 12 Occ=0.000000D+00 E= 1.513355D+00 - MO Center= -1.9D-01, 1.2D-14, -2.1D-01, r^2= 1.6D+00 + MO Center= -1.9D-01, -1.2D-14, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.380423 1 O s 17 -2.404080 2 H s @@ -18455,7 +19335,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.367672 3 H s 13 -0.324080 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.927367D+00 - MO Center= -1.7D-01, 5.3D-14, 2.9D-02, r^2= 7.3D-01 + MO Center= -1.7D-01, -4.3D-14, 2.9D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.602200 1 O s 17 -1.156422 2 H s @@ -18465,13 +19345,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.339938 1 O px 9 -0.217232 1 O pz Vector 14 Occ=0.000000D+00 E= 2.002264D+00 - MO Center= -2.1D-02, 2.9D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= -2.1D-02, -1.4D-14, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.715280 1 O dxy 14 0.229079 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.005424D+00 - MO Center= -2.2D-02, -1.0D-13, 1.1D-01, r^2= 6.2D-01 + MO Center= -2.2D-02, 8.2D-14, 1.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.895472 1 O dzz 13 -0.663007 1 O dyy @@ -18487,9 +19367,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.212093751700 0.000000000000 1.001718533588 - 0.000000000000 3.589010417530 0.000000000000 - 1.001718533588 0.000000000000 2.376916665830 + 1.212093752102 0.000000000000 1.001718533564 + 0.000000000000 3.589010417338 0.000000000000 + 1.001718533564 0.000000000000 2.376916665236 Mulliken analysis of the total density -------------------------------------- @@ -18505,7 +19385,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.218668 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -18530,19 +19410,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7771301573 A.U. + Dipole moment 0.7771301574 A.U. DMX 0.2186682617 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7457315017 DMZEFC 0.0000000000 + DMZ -0.7457315018 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7771301573 A.U. + Total dipole 0.7771301574 A.U. - Dipole moment 1.9752827626 Debye(s) - DMX 0.5558034829 DMXEFC 0.0000000000 + Dipole moment 1.9752827629 Debye(s) + DMX 0.5558034828 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8954747376 DMZEFC 0.0000000000 + DMZ -1.8954747378 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9752827626 DEBYE(S) + Total dipole 1.9752827629 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -18560,8 +19440,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -18575,7 +19455,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 10.6s + Forming initial guess at 20.2s Loading old vectors from job with title : @@ -18583,7 +19463,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 10.6s + Starting SCF solution at 20.2s @@ -18598,48 +19478,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.1727406869 1.83D-01 6.44D-02 9.8 - 2 -75.1743322856 7.84D-03 3.41D-03 9.8 - 3 -75.1743383755 2.37D-05 8.38D-06 9.9 - 4 -75.1743383755 3.31D-08 1.54D-08 9.9 + 1 -75.1727406872 1.83D-01 6.44D-02 20.2 + 2 -75.1743322859 7.84D-03 3.41D-03 20.2 + 3 -75.1743383757 2.37D-05 8.38D-06 20.3 + 4 -75.1743383757 3.31D-08 1.54D-08 20.4 Final RHF results ------------------ - Total SCF energy = -75.174338375506 - One-electron energy = -129.161725811711 - Two-electron energy = 40.482100678690 - Nuclear repulsion energy = 13.505286757515 + Total SCF energy = -75.174338375731 + One-electron energy = -129.161725811008 + Two-electron energy = 40.482100678369 + Nuclear repulsion energy = 13.505286756908 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5461 - 2 -1.5689 - 3 -0.8433 - 4 -0.6091 - 5 -0.5312 - 6 0.2270 - 7 0.3370 - 8 1.0009 - 9 1.1041 - 10 1.1486 - 11 1.3304 - 12 1.5045 - 13 1.9027 - 14 1.9995 - 15 2.0014 + 1 -20.5461 + 2 -1.5689 + 3 -0.8433 + 4 -0.6091 + 5 -0.5312 + 6 0.2270 + 7 0.3370 + 8 1.0009 + 9 1.1041 + 10 1.1486 + 11 1.3304 + 12 1.5045 + 13 1.9027 + 14 1.9995 + 15 2.0014 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568921D+00 - MO Center= -1.7D-01, -4.7D-14, -1.1D-01, r^2= 3.5D-01 + MO Center= -1.7D-01, 3.9D-14, -1.1D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.447475 1 O s 16 0.339840 2 H s @@ -18647,7 +19527,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.184350 1 O pz 3 -0.151556 1 O px Vector 3 Occ=2.000000D+00 E=-8.433465D-01 - MO Center= 2.5D-01, -4.2D-14, -2.5D-02, r^2= 5.3D-01 + MO Center= 2.5D-01, 2.0D-14, -2.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534464 1 O px 16 -0.279861 2 H s @@ -18655,7 +19535,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.204983 1 O px Vector 4 Occ=2.000000D+00 E=-6.091023D-01 - MO Center= -4.1D-03, 5.5D-14, 2.3D-01, r^2= 6.0D-01 + MO Center= -4.1D-03, -3.1D-14, 2.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.577177 1 O pz 9 0.372885 1 O pz @@ -18663,13 +19543,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.169652 3 H s Vector 5 Occ=2.000000D+00 E=-5.312490D-01 - MO Center= -2.9D-02, 3.0D-13, 7.3D-02, r^2= 5.8D-01 + MO Center= -2.9D-02, -2.4D-13, 7.3D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.657662 1 O py 8 0.491186 1 O py Vector 6 Occ=0.000000D+00 E= 2.270166D-01 - MO Center= 5.5D-01, 4.4D-14, -6.3D-01, r^2= 2.3D+00 + MO Center= 5.5D-01, -3.4D-14, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.717862 1 O s 19 -1.329457 3 H s @@ -18677,7 +19557,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.299020 1 O px 3 0.163933 1 O px Vector 7 Occ=0.000000D+00 E= 3.369905D-01 - MO Center= -4.6D-01, -1.1D-14, -5.4D-01, r^2= 2.7D+00 + MO Center= -4.6D-01, 7.0D-15, -5.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.767713 2 H s 6 -1.524448 1 O s @@ -18685,7 +19565,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.229193 1 O px Vector 8 Occ=0.000000D+00 E= 1.000890D+00 - MO Center= 3.5D-01, -4.6D-14, 2.6D-01, r^2= 1.2D+00 + MO Center= 3.5D-01, 3.6D-14, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.166969 1 O px 17 0.987297 2 H s @@ -18694,23 +19574,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.485491 1 O pz Vector 9 Occ=0.000000D+00 E= 1.104068D+00 - MO Center= 2.0D-01, -8.0D-14, 3.4D-02, r^2= 1.4D+00 + MO Center= 2.0D-01, 6.3D-14, 3.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.943663 3 H s 9 0.868276 1 O pz 19 -0.639481 3 H s 2 -0.522009 1 O s 6 0.417632 1 O s 5 -0.404397 1 O pz 17 0.290301 2 H s 12 -0.272801 1 O dxz - 16 0.234293 2 H s 13 -0.233564 1 O dyy + 13 -0.233564 1 O dyy 16 0.234293 2 H s Vector 10 Occ=0.000000D+00 E= 1.148593D+00 - MO Center= -1.2D-02, -1.1D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.2D-02, 8.4D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.045851 1 O py 4 -0.948847 1 O py Vector 11 Occ=0.000000D+00 E= 1.330386D+00 - MO Center= 9.5D-02, 2.8D-14, 3.8D-02, r^2= 1.4D+00 + MO Center= 9.5D-02, -1.9D-14, 3.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.622128 1 O px 17 1.301191 2 H s @@ -18720,7 +19600,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.195825 3 H s 2 -0.173105 1 O s Vector 12 Occ=0.000000D+00 E= 1.504522D+00 - MO Center= -1.7D-01, 1.3D-14, -2.4D-01, r^2= 1.6D+00 + MO Center= -1.7D-01, -1.3D-14, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.167050 1 O s 17 -2.227842 2 H s @@ -18730,7 +19610,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.369591 3 H s 19 -0.336574 3 H s Vector 13 Occ=0.000000D+00 E= 1.902702D+00 - MO Center= -2.0D-01, 5.8D-14, -1.6D-03, r^2= 7.4D-01 + MO Center= -2.0D-01, -4.9D-14, -1.6D-03, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.619307 1 O s 17 -1.187796 2 H s @@ -18740,7 +19620,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.361558 1 O dzz 16 0.277852 2 H s Vector 14 Occ=0.000000D+00 E= 1.999543D+00 - MO Center= -1.6D-02, -1.0D-13, 1.3D-01, r^2= 6.2D-01 + MO Center= -1.6D-02, 7.9D-14, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.949153 1 O dzz 13 -0.577333 1 O dyy @@ -18749,7 +19629,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.152467 2 H s Vector 15 Occ=0.000000D+00 E= 2.001379D+00 - MO Center= -1.7D-02, 1.8D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.7D-02, -4.0D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.688449 1 O dxy 14 0.379214 1 O dyz @@ -18757,13 +19637,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.327546563206 0.000000000000 1.052850780700 - 0.000000000000 3.927809097321 0.000000000000 - 1.052850780700 0.000000000000 2.600262534116 + 1.327546563671 0.000000000000 1.052850780713 + 0.000000000000 3.927809097438 0.000000000000 + 1.052850780713 0.000000000000 2.600262533767 Mulliken analysis of the total density -------------------------------------- @@ -18779,7 +19659,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.213607 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -18802,21 +19682,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7918098798 A.U. + Dipole moment 0.7918098799 A.U. DMX 0.2136070714 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7624532149 DMZEFC 0.0000000000 + DMZ -0.7624532150 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7918098798 A.U. + Total dipole 0.7918098799 A.U. - Dipole moment 2.0125951777 Debye(s) - DMX 0.5429391231 DMXEFC 0.0000000000 + Dipole moment 2.0125951779 Debye(s) + DMX 0.5429391230 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9379774142 DMZEFC 0.0000000000 + DMZ -1.9379774144 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0125951777 DEBYE(S) + Total dipole 2.0125951779 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -18834,8 +19714,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -18849,7 +19729,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 10.7s + Forming initial guess at 20.5s Loading old vectors from job with title : @@ -18857,7 +19737,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 10.7s + Starting SCF solution at 20.5s @@ -18872,48 +19752,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.3776804570 1.77D-01 6.36D-02 10.0 - 2 -75.3792140282 8.01D-03 3.44D-03 10.0 - 3 -75.3792204300 2.68D-05 8.84D-06 10.0 - 4 -75.3792204301 8.57D-08 6.22D-08 10.1 + 1 -75.3776804569 1.77D-01 6.36D-02 20.5 + 2 -75.3792140281 8.01D-03 3.44D-03 20.5 + 3 -75.3792204299 2.68D-05 8.84D-06 20.6 + 4 -75.3792204300 8.57D-08 6.22D-08 20.7 Final RHF results ------------------ - Total SCF energy = -75.379220430078 - One-electron energy = -128.212775111154 - Two-electron energy = 40.074991558757 - Nuclear repulsion energy = 12.758563122319 + Total SCF energy = -75.379220429951 + One-electron energy = -128.212775112027 + Two-electron energy = 40.074991559115 + Nuclear repulsion energy = 12.758563122961 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5396 - 2 -1.5417 - 3 -0.8230 - 4 -0.6012 - 5 -0.5259 - 6 0.2203 - 7 0.3341 - 8 0.9965 - 9 1.0938 - 10 1.1533 - 11 1.3212 - 12 1.4955 - 13 1.8702 - 14 1.9970 - 15 2.0013 + 1 -20.5396 + 2 -1.5417 + 3 -0.8230 + 4 -0.6012 + 5 -0.5259 + 6 0.2203 + 7 0.3341 + 8 0.9965 + 9 1.0938 + 10 1.1533 + 11 1.3212 + 12 1.4955 + 13 1.8702 + 14 1.9970 + 15 2.0013 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.541698D+00 - MO Center= -1.7D-01, -4.9D-14, -1.1D-01, r^2= 3.6D-01 + MO Center= -1.7D-01, 4.0D-14, -1.1D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.453830 1 O s 16 0.321079 2 H s @@ -18921,7 +19801,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.174727 1 O pz Vector 3 Occ=2.000000D+00 E=-8.230181D-01 - MO Center= 2.5D-01, -4.2D-14, -2.2D-02, r^2= 5.6D-01 + MO Center= 2.5D-01, 2.1D-14, -2.2D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.525768 1 O px 6 0.276459 1 O s @@ -18929,7 +19809,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.216589 1 O px Vector 4 Occ=2.000000D+00 E=-6.012288D-01 - MO Center= 6.3D-03, 4.9D-14, 2.1D-01, r^2= 6.3D-01 + MO Center= 6.3D-03, -2.8D-14, 2.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.569348 1 O pz 9 0.378236 1 O pz @@ -18937,13 +19817,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.166314 1 O s Vector 5 Occ=2.000000D+00 E=-5.258618D-01 - MO Center= -2.9D-02, 3.2D-13, 7.6D-02, r^2= 5.8D-01 + MO Center= -2.9D-02, -2.5D-13, 7.6D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.653975 1 O py 8 0.495280 1 O py Vector 6 Occ=0.000000D+00 E= 2.202984D-01 - MO Center= 5.8D-01, 4.6D-14, -6.3D-01, r^2= 2.2D+00 + MO Center= 5.8D-01, -3.5D-14, -6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.607559 1 O s 19 -1.314601 3 H s @@ -18952,7 +19832,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.154334 1 O pz Vector 7 Occ=0.000000D+00 E= 3.341272D-01 - MO Center= -5.2D-01, -1.0D-14, -5.6D-01, r^2= 2.6D+00 + MO Center= -5.2D-01, 6.2D-15, -5.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.662620 2 H s 6 -1.498633 1 O s @@ -18960,7 +19840,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.230621 1 O px Vector 8 Occ=0.000000D+00 E= 9.965108D-01 - MO Center= 4.2D-01, -3.5D-14, 1.3D-01, r^2= 1.2D+00 + MO Center= 4.2D-01, 2.8D-14, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.033531 1 O px 18 -0.844215 3 H s @@ -18969,7 +19849,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.429536 1 O pz 19 0.344957 3 H s Vector 9 Occ=0.000000D+00 E= 1.093795D+00 - MO Center= 2.5D-01, -1.1D-13, 1.1D-01, r^2= 1.4D+00 + MO Center= 2.5D-01, 8.8D-14, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.938224 1 O pz 18 0.801531 3 H s @@ -18979,13 +19859,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.355077 1 O px 12 -0.252480 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.153334D+00 - MO Center= -1.3D-02, -1.0D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.3D-02, 7.3D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043986 1 O py 4 -0.951633 1 O py Vector 11 Occ=0.000000D+00 E= 1.321189D+00 - MO Center= 5.9D-03, 2.3D-14, 9.7D-02, r^2= 1.4D+00 + MO Center= 5.9D-03, -1.6D-14, 9.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.623416 1 O px 17 1.257008 2 H s @@ -18994,7 +19874,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.416574 2 H s 9 -0.375761 1 O pz Vector 12 Occ=0.000000D+00 E= 1.495476D+00 - MO Center= -1.5D-01, 1.6D-14, -2.6D-01, r^2= 1.6D+00 + MO Center= -1.5D-01, -1.4D-14, -2.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.953400 1 O s 17 -2.059622 2 H s @@ -19004,7 +19884,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.358750 3 H s 7 -0.338526 1 O px Vector 13 Occ=0.000000D+00 E= 1.870172D+00 - MO Center= -2.4D-01, 5.7D-14, -3.2D-02, r^2= 7.4D-01 + MO Center= -2.4D-01, -4.9D-14, -3.2D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.591422 1 O s 17 -1.195358 2 H s @@ -19014,14 +19894,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.382485 2 H s 15 -0.276127 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.996999D+00 - MO Center= -1.3D-02, -1.1D-13, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.3D-02, 8.2D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.978039 1 O dzz 13 -0.507373 1 O dyy 10 -0.480827 1 O dxx 12 0.171420 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.001307D+00 - MO Center= -1.4D-02, 1.7D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.4D-02, -6.1D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.659015 1 O dxy 14 0.492546 1 O dyz @@ -19033,9 +19913,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.448785217197 0.000000000000 1.103983029298 - 0.000000000000 4.283434760103 0.000000000000 - 1.103983029298 0.000000000000 2.834649542905 + 1.448785217414 0.000000000000 1.103983029218 + 0.000000000000 4.283434759629 0.000000000000 + 1.103983029218 0.000000000000 2.834649542215 Mulliken analysis of the total density -------------------------------------- @@ -19051,7 +19931,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.207547 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -19077,18 +19957,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8059083591 A.U. - DMX 0.2075470309 DMXEFC 0.0000000000 + DMX 0.2075470308 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7787249278 DMZEFC 0.0000000000 + DMZ -0.7787249279 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8059083591 A.U. - Dipole moment 2.0484302083 Debye(s) + Dipole moment 2.0484302084 Debye(s) DMX 0.5275359200 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9793362957 DMZEFC 0.0000000000 + DMZ -1.9793362958 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0484302083 DEBYE(S) + Total dipole 2.0484302084 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -19106,8 +19986,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -19121,7 +20001,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 10.8s + Forming initial guess at 20.7s Loading old vectors from job with title : @@ -19129,7 +20009,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 10.9s + Starting SCF solution at 20.7s @@ -19144,48 +20024,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.5337339521 1.71D-01 6.57D-02 10.1 - 2 -75.5352052086 8.16D-03 3.45D-03 10.1 - 3 -75.5352119184 2.96D-05 1.12D-05 10.2 - 4 -75.5352119184 2.06D-08 8.66D-09 10.2 + 1 -75.5337339521 1.71D-01 6.57D-02 20.7 + 2 -75.5352052086 8.16D-03 3.45D-03 20.8 + 3 -75.5352119184 2.96D-05 1.12D-05 20.9 + 4 -75.5352119185 2.06D-08 8.66D-09 21.0 Final RHF results ------------------ - Total SCF energy = -75.535211918437 - One-electron energy = -127.321314561581 - Two-electron energy = 39.691225247378 - Nuclear repulsion energy = 12.094877395766 + Total SCF energy = -75.535211918461 + One-electron energy = -127.321314561636 + Two-electron energy = 39.691225247387 + Nuclear repulsion energy = 12.094877395788 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5373 - 2 -1.5142 - 3 -0.8035 - 4 -0.5935 - 5 -0.5210 - 6 0.2129 - 7 0.3311 - 8 0.9873 - 9 1.0898 - 10 1.1572 - 11 1.3134 - 12 1.4866 - 13 1.8298 - 14 1.9971 - 15 2.0023 + 1 -20.5373 + 2 -1.5142 + 3 -0.8035 + 4 -0.5935 + 5 -0.5210 + 6 0.2129 + 7 0.3311 + 8 0.9873 + 9 1.0898 + 10 1.1572 + 11 1.3134 + 12 1.4866 + 13 1.8298 + 14 1.9971 + 15 2.0023 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.514162D+00 - MO Center= -1.7D-01, -5.1D-14, -1.0D-01, r^2= 3.8D-01 + MO Center= -1.7D-01, 4.2D-14, -1.0D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.458865 1 O s 16 0.302503 2 H s @@ -19193,7 +20073,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.165009 1 O pz Vector 3 Occ=2.000000D+00 E=-8.034891D-01 - MO Center= 2.4D-01, -4.1D-14, -1.7D-02, r^2= 5.8D-01 + MO Center= 2.4D-01, 2.1D-14, -1.7D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.517738 1 O px 6 0.277416 1 O s @@ -19201,7 +20081,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.211906 3 H s Vector 4 Occ=2.000000D+00 E=-5.934516D-01 - MO Center= 1.8D-02, 4.3D-14, 1.9D-01, r^2= 6.6D-01 + MO Center= 1.8D-02, -2.4D-14, 1.9D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.561323 1 O pz 9 0.382468 1 O pz @@ -19209,13 +20089,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.162128 1 O s Vector 5 Occ=2.000000D+00 E=-5.209961D-01 - MO Center= -3.0D-02, 3.3D-13, 7.9D-02, r^2= 5.9D-01 + MO Center= -3.0D-02, -2.6D-13, 7.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651022 1 O py 8 0.498565 1 O py Vector 6 Occ=0.000000D+00 E= 2.129443D-01 - MO Center= 6.1D-01, 4.6D-14, -6.3D-01, r^2= 2.2D+00 + MO Center= 6.1D-01, -3.5D-14, -6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.500431 1 O s 19 -1.295940 3 H s @@ -19224,7 +20104,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.165176 1 O pz Vector 7 Occ=0.000000D+00 E= 3.310973D-01 - MO Center= -5.8D-01, -8.8D-15, -5.7D-01, r^2= 2.5D+00 + MO Center= -5.8D-01, 5.2D-15, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.564419 2 H s 6 -1.471519 1 O s @@ -19232,7 +20112,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.232304 1 O px Vector 8 Occ=0.000000D+00 E= 9.873136D-01 - MO Center= 5.1D-01, -2.2D-14, -1.8D-02, r^2= 1.3D+00 + MO Center= 5.1D-01, 1.7D-14, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.970662 3 H s 7 -0.850233 1 O px @@ -19242,7 +20122,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.174467 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.089801D+00 - MO Center= 2.8D-01, -1.5D-13, 2.2D-01, r^2= 1.4D+00 + MO Center= 2.8D-01, 1.2D-13, 2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.984327 1 O pz 19 -0.701080 3 H s @@ -19252,13 +20132,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.431268 1 O s 3 -0.268549 1 O px Vector 10 Occ=0.000000D+00 E= 1.157180D+00 - MO Center= -1.4D-02, -8.5D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.4D-02, 6.0D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042474 1 O py 4 -0.953898 1 O py Vector 11 Occ=0.000000D+00 E= 1.313428D+00 - MO Center= -6.9D-02, 2.2D-14, 1.5D-01, r^2= 1.4D+00 + MO Center= -6.9D-02, -1.5D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.609984 1 O px 17 1.204259 2 H s @@ -19267,17 +20147,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.451671 2 H s 9 -0.340844 1 O pz Vector 12 Occ=0.000000D+00 E= 1.486620D+00 - MO Center= -1.2D-01, 1.9D-14, -2.8D-01, r^2= 1.5D+00 + MO Center= -1.2D-01, -1.7D-14, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.735562 1 O s 17 -1.895851 2 H s 2 -1.558646 1 O s 9 -0.980143 1 O pz - 10 -0.701420 1 O dxx 16 -0.431757 2 H s - 15 -0.431419 1 O dzz 18 -0.379824 3 H s + 10 -0.701420 1 O dxx 15 -0.431419 1 O dzz + 16 -0.431757 2 H s 18 -0.379824 3 H s 19 -0.372936 3 H s 7 -0.296765 1 O px Vector 13 Occ=0.000000D+00 E= 1.829784D+00 - MO Center= -2.7D-01, 5.3D-14, -6.3D-02, r^2= 7.4D-01 + MO Center= -2.7D-01, -4.6D-14, -6.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546254 1 O s 17 -1.196187 2 H s @@ -19287,14 +20167,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.341021 1 O dxx 5 0.290121 1 O pz Vector 14 Occ=0.000000D+00 E= 1.997066D+00 - MO Center= -1.3D-02, -1.1D-13, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.3D-02, 8.4D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.992187 1 O dzz 10 -0.521756 1 O dxx 13 -0.456832 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.002250D+00 - MO Center= -1.2D-02, 1.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.2D-02, -6.6D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.631912 1 O dxy 14 0.576385 1 O dyz @@ -19306,9 +20186,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.575809713675 0.000000000000 1.155115279383 - 0.000000000000 4.655887405874 0.000000000000 - 1.155115279383 0.000000000000 3.080077692198 + 1.575809713949 0.000000000000 1.155115279341 + 0.000000000000 4.655887405728 0.000000000000 + 1.155115279341 0.000000000000 3.080077691779 Mulliken analysis of the total density -------------------------------------- @@ -19324,7 +20204,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.200207 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -19349,19 +20229,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8193872742 A.U. + Dipole moment 0.8193872743 A.U. DMX 0.2002069862 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7945518660 DMZEFC 0.0000000000 + DMZ -0.7945518661 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8193872742 A.U. + Total dipole 0.8193872743 A.U. - Dipole moment 2.0826904522 Debye(s) - DMX 0.5088792465 DMXEFC 0.0000000000 + Dipole moment 2.0826904524 Debye(s) + DMX 0.5088792464 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0195646641 DMZEFC 0.0000000000 + DMZ -2.0195646642 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0826904522 DEBYE(S) + Total dipole 2.0826904524 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -19379,8 +20259,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -19394,7 +20274,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 11.0s + Forming initial guess at 21.0s Loading old vectors from job with title : @@ -19402,7 +20282,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 11.0s + Starting SCF solution at 21.0s @@ -19417,48 +20297,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.6519005895 1.65D-01 6.60D-02 10.3 - 2 -75.6532997958 8.27D-03 3.43D-03 10.3 - 3 -75.6533067998 3.27D-05 1.31D-05 10.3 - 4 -75.6533067999 2.69D-08 1.24D-08 10.4 + 1 -75.6519005896 1.65D-01 6.60D-02 21.0 + 2 -75.6532997959 8.27D-03 3.43D-03 21.1 + 3 -75.6533067999 3.27D-05 1.31D-05 21.2 + 4 -75.6533068000 2.69D-08 1.24D-08 21.3 Final RHF results ------------------ - Total SCF energy = -75.653306799877 - One-electron energy = -126.483574456380 - Two-electron energy = 39.329669530450 - Nuclear repulsion energy = 11.500598126053 + Total SCF energy = -75.653306799987 + One-electron energy = -126.483574455713 + Two-electron energy = 39.329669530149 + Nuclear repulsion energy = 11.500598125577 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5381 - 2 -1.4870 - 3 -0.7848 - 4 -0.5857 - 5 -0.5166 - 6 0.2050 - 7 0.3278 - 8 0.9752 - 9 1.0908 - 10 1.1603 - 11 1.3063 - 12 1.4781 - 13 1.7820 - 14 1.9991 - 15 2.0043 + 1 -20.5381 + 2 -1.4870 + 3 -0.7848 + 4 -0.5857 + 5 -0.5166 + 6 0.2050 + 7 0.3278 + 8 0.9752 + 9 1.0908 + 10 1.1603 + 11 1.3063 + 12 1.4781 + 13 1.7820 + 14 1.9991 + 15 2.0043 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.486973D+00 - MO Center= -1.7D-01, -5.2D-14, -9.7D-02, r^2= 3.9D-01 + MO Center= -1.7D-01, 4.3D-14, -9.7D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.462788 1 O s 6 0.290606 1 O s @@ -19466,7 +20346,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.155198 1 O pz Vector 3 Occ=2.000000D+00 E=-7.847830D-01 - MO Center= 2.3D-01, -3.9D-14, -1.2D-02, r^2= 6.1D-01 + MO Center= 2.3D-01, 2.1D-14, -1.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.510108 1 O px 6 0.277998 1 O s @@ -19474,7 +20354,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.202727 3 H s 5 0.163200 1 O pz Vector 4 Occ=2.000000D+00 E=-5.857097D-01 - MO Center= 3.2D-02, 3.7D-14, 1.7D-01, r^2= 6.9D-01 + MO Center= 3.2D-02, -2.1D-14, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.552982 1 O pz 9 0.385524 1 O pz @@ -19482,13 +20362,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.158136 1 O s Vector 5 Occ=2.000000D+00 E=-5.165979D-01 - MO Center= -3.0D-02, 3.4D-13, 8.3D-02, r^2= 5.9D-01 + MO Center= -3.0D-02, -2.7D-13, 8.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648727 1 O py 8 0.501128 1 O py Vector 6 Occ=0.000000D+00 E= 2.049981D-01 - MO Center= 6.4D-01, 4.5D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= 6.4D-01, -3.5D-14, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.397568 1 O s 19 -1.273204 3 H s @@ -19497,7 +20377,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.176007 1 O pz Vector 7 Occ=0.000000D+00 E= 3.278328D-01 - MO Center= -6.3D-01, -7.2D-15, -5.9D-01, r^2= 2.4D+00 + MO Center= -6.3D-01, 4.0D-15, -5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.471129 2 H s 6 -1.441161 1 O s @@ -19505,7 +20385,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.234334 1 O px Vector 8 Occ=0.000000D+00 E= 9.752399D-01 - MO Center= 5.9D-01, -1.0D-14, -1.5D-01, r^2= 1.3D+00 + MO Center= 5.9D-01, 8.3D-15, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.047608 3 H s 19 -0.750450 3 H s @@ -19515,7 +20395,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.202054 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.090795D+00 - MO Center= 2.9D-01, -2.0D-13, 3.1D-01, r^2= 1.4D+00 + MO Center= 2.9D-01, 1.6D-13, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.997387 1 O pz 7 0.714705 1 O px @@ -19525,13 +20405,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.493951 3 H s 3 -0.277237 1 O px Vector 10 Occ=0.000000D+00 E= 1.160250D+00 - MO Center= -1.5D-02, -6.5D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.5D-02, 4.3D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041278 1 O py 4 -0.955689 1 O py Vector 11 Occ=0.000000D+00 E= 1.306261D+00 - MO Center= -1.3D-01, 2.4D-14, 1.9D-01, r^2= 1.3D+00 + MO Center= -1.3D-01, -1.7D-14, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.587007 1 O px 17 1.144000 2 H s @@ -19540,7 +20420,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.491664 2 H s 9 -0.297307 1 O pz Vector 12 Occ=0.000000D+00 E= 1.478138D+00 - MO Center= -9.6D-02, 2.3D-14, -3.0D-01, r^2= 1.5D+00 + MO Center= -9.6D-02, -1.9D-14, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.510591 1 O s 17 -1.734170 2 H s @@ -19550,24 +20430,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.380504 3 H s 13 -0.277604 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.781998D+00 - MO Center= -3.1D-01, 4.8D-14, -9.5D-02, r^2= 7.4D-01 + MO Center= -3.1D-01, -4.2D-14, -9.5D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.505944 1 O s 17 -1.202798 2 H s 2 -0.833483 1 O s 12 0.756801 1 O dxz - 3 0.582584 1 O px 16 0.579654 2 H s - 7 -0.576931 1 O px 13 -0.521081 1 O dyy + 3 0.582584 1 O px 7 -0.576931 1 O px + 16 0.579654 2 H s 13 -0.521081 1 O dyy 5 0.324313 1 O pz 10 0.261556 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.999077D+00 - MO Center= -1.2D-02, -1.1D-13, 1.5D-01, r^2= 6.2D-01 + MO Center= -1.2D-02, 8.3D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999058 1 O dzz 10 -0.547682 1 O dxx 13 -0.421710 1 O dyy 6 -0.182551 1 O s Vector 15 Occ=0.000000D+00 E= 2.004283D+00 - MO Center= -1.0D-02, 7.7D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.0D-02, -6.5D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.608814 1 O dxy 14 0.638396 1 O dyz @@ -19575,13 +20455,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.708620052639 0.000000000000 1.206247530954 - 0.000000000000 5.045167034635 0.000000000000 - 1.206247530954 0.000000000000 3.336546981995 + 1.708620052974 0.000000000000 1.206247530950 + 0.000000000000 5.045167034846 0.000000000000 + 1.206247530950 0.000000000000 3.336546981872 Mulliken analysis of the total density -------------------------------------- @@ -19597,7 +20477,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.191460 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -19620,21 +20500,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8321567754 A.U. - DMX 0.1914604808 DMXEFC 0.0000000000 + DMX 0.1914604807 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8098319474 DMZEFC 0.0000000000 + DMZ -0.8098319475 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8321567754 A.U. - Dipole moment 2.1151475320 Debye(s) - DMX 0.4866476791 DMXEFC 0.0000000000 + Dipole moment 2.1151475321 Debye(s) + DMX 0.4866476790 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0584030506 DMZEFC 0.0000000000 + DMZ -2.0584030507 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1151475320 DEBYE(S) + Total dipole 2.1151475321 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -19652,8 +20532,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -19667,7 +20547,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 11.2s + Forming initial guess at 21.3s Loading old vectors from job with title : @@ -19675,7 +20555,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 11.2s + Starting SCF solution at 21.3s @@ -19690,55 +20570,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7405435822 1.57D-01 6.49D-02 10.4 - 2 -75.7418606472 8.37D-03 3.39D-03 10.4 - 3 -75.7418678836 3.76D-05 1.51D-05 10.5 - 4 -75.7418678837 3.22D-08 1.25D-08 10.5 + 1 -75.7405435821 1.57D-01 6.49D-02 21.3 + 2 -75.7418606471 8.37D-03 3.39D-03 21.4 + 3 -75.7418678835 3.76D-05 1.51D-05 21.5 + 4 -75.7418678836 3.22D-08 1.25D-08 21.6 Final RHF results ------------------ - Total SCF energy = -75.741867883681 - One-electron energy = -125.695866758622 - Two-electron energy = 38.989010142063 - Nuclear repulsion energy = 10.964988732879 + Total SCF energy = -75.741867883637 + One-electron energy = -125.695866759270 + Two-electron energy = 38.989010142334 + Nuclear repulsion energy = 10.964988733299 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5408 - 2 -1.4606 - 3 -0.7669 - 4 -0.5780 - 5 -0.5126 - 6 0.1965 - 7 0.3243 - 8 0.9625 - 9 1.0948 - 10 1.1627 - 11 1.2991 - 12 1.4701 - 13 1.7280 - 14 2.0025 - 15 2.0074 + 1 -20.5408 + 2 -1.4606 + 3 -0.7669 + 4 -0.5780 + 5 -0.5126 + 6 0.1965 + 7 0.3243 + 8 0.9625 + 9 1.0948 + 10 1.1627 + 11 1.2991 + 12 1.4701 + 13 1.7280 + 14 2.0025 + 15 2.0074 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.460605D+00 - MO Center= -1.7D-01, -5.4D-14, -9.0D-02, r^2= 4.1D-01 + MO Center= -1.7D-01, 4.4D-14, -9.0D-02, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465849 1 O s 6 0.317872 1 O s 16 0.267231 2 H s 1 -0.210431 1 O s Vector 3 Occ=2.000000D+00 E=-7.668979D-01 - MO Center= 2.1D-01, -3.8D-14, -7.3D-03, r^2= 6.3D-01 + MO Center= 2.1D-01, 2.2D-14, -7.3D-03, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502683 1 O px 6 0.278194 1 O s @@ -19746,7 +20626,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.193263 3 H s 5 0.176881 1 O pz Vector 4 Occ=2.000000D+00 E=-5.779645D-01 - MO Center= 4.8D-02, 3.0D-14, 1.4D-01, r^2= 7.3D-01 + MO Center= 4.8D-02, -1.7D-14, 1.4D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.544265 1 O pz 9 0.387363 1 O pz @@ -19754,13 +20634,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.154271 1 O s Vector 5 Occ=2.000000D+00 E=-5.126308D-01 - MO Center= -3.0D-02, 3.6D-13, 8.6D-02, r^2= 5.9D-01 + MO Center= -3.0D-02, -2.8D-13, 8.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647024 1 O py 8 0.503048 1 O py Vector 6 Occ=0.000000D+00 E= 1.965250D-01 - MO Center= 6.7D-01, 4.4D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= 6.7D-01, -3.3D-14, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.299794 1 O s 19 -1.246692 3 H s @@ -19769,7 +20649,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.186675 1 O pz Vector 7 Occ=0.000000D+00 E= 3.242633D-01 - MO Center= -6.8D-01, -5.5D-15, -6.0D-01, r^2= 2.3D+00 + MO Center= -6.8D-01, 2.8D-15, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.381533 2 H s 6 -1.406625 1 O s @@ -19777,7 +20657,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.236824 1 O px 9 0.165006 1 O pz Vector 8 Occ=0.000000D+00 E= 9.624542D-01 - MO Center= 6.7D-01, -7.0D-16, -2.6D-01, r^2= 1.3D+00 + MO Center= 6.7D-01, 1.4D-15, -2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.089736 3 H s 19 -0.887843 3 H s @@ -19787,7 +20667,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.179441 2 H s 2 -0.160539 1 O s Vector 9 Occ=0.000000D+00 E= 1.094793D+00 - MO Center= 3.0D-01, -2.5D-13, 3.7D-01, r^2= 1.3D+00 + MO Center= 3.0D-01, 2.0D-13, 3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.987363 1 O pz 7 0.770842 1 O px @@ -19797,13 +20677,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.382469 3 H s 3 -0.277797 1 O px Vector 10 Occ=0.000000D+00 E= 1.162654D+00 - MO Center= -1.6D-02, -3.9D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.6D-02, 2.1D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040367 1 O py 4 -0.957049 1 O py Vector 11 Occ=0.000000D+00 E= 1.299058D+00 - MO Center= -1.8D-01, 2.8D-14, 2.2D-01, r^2= 1.3D+00 + MO Center= -1.8D-01, -2.2D-14, 2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.555932 1 O px 6 -1.128332 1 O s @@ -19813,7 +20693,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.167669 1 O s Vector 12 Occ=0.000000D+00 E= 1.470078D+00 - MO Center= -6.6D-02, 2.6D-14, -3.1D-01, r^2= 1.4D+00 + MO Center= -6.6D-02, -2.1D-14, -3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.275692 1 O s 17 -1.572219 2 H s @@ -19823,7 +20703,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.382565 3 H s 13 -0.264415 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.727969D+00 - MO Center= -3.6D-01, 4.3D-14, -1.3D-01, r^2= 7.5D-01 + MO Center= -3.6D-01, -3.7D-14, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.489411 1 O s 17 -1.223428 2 H s @@ -19833,14 +20713,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.349966 1 O pz 9 -0.204100 1 O pz Vector 14 Occ=0.000000D+00 E= 2.002536D+00 - MO Center= -1.2D-02, -1.0D-13, 1.5D-01, r^2= 6.2D-01 + MO Center= -1.2D-02, 8.2D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.002380 1 O dzz 10 -0.564911 1 O dxx 13 -0.397263 1 O dyy 6 -0.212999 1 O s Vector 15 Occ=0.000000D+00 E= 2.007377D+00 - MO Center= -9.2D-03, 4.0D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -9.2D-03, -5.8D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.589835 1 O dxy 14 0.684628 1 O dyz @@ -19852,9 +20732,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.847216234089 0.000000000000 1.257379784012 - 0.000000000000 5.451273646385 0.000000000000 - 1.257379784012 0.000000000000 3.604057412296 + 1.847216234128 0.000000000000 1.257379783916 + 0.000000000000 5.451273645927 0.000000000000 + 1.257379783916 0.000000000000 3.604057411799 Mulliken analysis of the total density -------------------------------------- @@ -19870,7 +20750,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.181314 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -19925,8 +20805,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -19940,7 +20820,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 11.3s + Forming initial guess at 21.6s Loading old vectors from job with title : @@ -19948,7 +20828,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 11.3s + Starting SCF solution at 21.6s @@ -19963,55 +20843,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8060707440 1.49D-01 6.25D-02 10.5 - 2 -75.8072984292 8.35D-03 3.35D-03 10.6 - 3 -75.8073059358 3.97D-05 1.65D-05 10.6 - 4 -75.8073059359 3.52D-08 1.43D-08 10.7 + 1 -75.8060707440 1.49D-01 6.25D-02 21.6 + 2 -75.8072984292 8.35D-03 3.35D-03 21.7 + 3 -75.8073059358 3.97D-05 1.65D-05 21.7 + 4 -75.8073059359 3.52D-08 1.43D-08 21.8 Final RHF results ------------------ - Total SCF energy = -75.807305935891 - One-electron energy = -124.954612456450 - Two-electron energy = 38.667838729198 - Nuclear repulsion energy = 10.479467791361 + Total SCF energy = -75.807305935909 + One-electron energy = -124.954612456425 + Two-electron energy = 38.667838729182 + Nuclear repulsion energy = 10.479467791334 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5450 - 2 -1.4354 - 3 -0.7498 - 4 -0.5702 - 5 -0.5091 - 6 0.1876 - 7 0.3203 - 8 0.9504 - 9 1.1002 - 10 1.1645 - 11 1.2913 - 12 1.4624 - 13 1.6698 - 14 2.0071 - 15 2.0114 + 1 -20.5450 + 2 -1.4354 + 3 -0.7498 + 4 -0.5702 + 5 -0.5091 + 6 0.1876 + 7 0.3203 + 8 0.9504 + 9 1.1002 + 10 1.1645 + 11 1.2913 + 12 1.4624 + 13 1.6698 + 14 2.0071 + 15 2.0114 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.435391D+00 - MO Center= -1.7D-01, -5.6D-14, -8.3D-02, r^2= 4.2D-01 + MO Center= -1.7D-01, 4.5D-14, -8.3D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468308 1 O s 6 0.343279 1 O s 16 0.250924 2 H s 1 -0.209619 1 O s Vector 3 Occ=2.000000D+00 E=-7.498169D-01 - MO Center= 1.9D-01, -3.6D-14, -2.4D-03, r^2= 6.5D-01 + MO Center= 1.9D-01, 2.2D-14, -2.4D-03, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495340 1 O px 6 0.277967 1 O s @@ -20019,7 +20899,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.190370 1 O pz 18 0.183580 3 H s Vector 4 Occ=2.000000D+00 E=-5.701966D-01 - MO Center= 6.5D-02, 2.3D-14, 1.2D-01, r^2= 7.6D-01 + MO Center= 6.5D-02, -1.3D-14, 1.2D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.535160 1 O pz 9 0.387987 1 O pz @@ -20027,13 +20907,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.150448 1 O s Vector 5 Occ=2.000000D+00 E=-5.090728D-01 - MO Center= -3.0D-02, 3.8D-13, 8.9D-02, r^2= 5.9D-01 + MO Center= -3.0D-02, -2.9D-13, 8.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645850 1 O py 8 0.504392 1 O py Vector 6 Occ=0.000000D+00 E= 1.876051D-01 - MO Center= 6.9D-01, 4.2D-14, -6.1D-01, r^2= 2.0D+00 + MO Center= 6.9D-01, -3.2D-14, -6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.217052 3 H s 6 -1.207608 1 O s @@ -20042,7 +20922,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.197080 1 O pz Vector 7 Occ=0.000000D+00 E= 3.203178D-01 - MO Center= -7.3D-01, -4.0D-15, -6.1D-01, r^2= 2.3D+00 + MO Center= -7.3D-01, 1.7D-15, -6.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.294929 2 H s 6 -1.367713 1 O s @@ -20050,7 +20930,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.239873 1 O px 9 0.188329 1 O pz Vector 8 Occ=0.000000D+00 E= 9.503822D-01 - MO Center= 7.4D-01, 5.0D-15, -3.4D-01, r^2= 1.3D+00 + MO Center= 7.4D-01, -3.2D-15, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.112873 3 H s 19 -0.991280 3 H s @@ -20060,7 +20940,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.191750 1 O s Vector 9 Occ=0.000000D+00 E= 1.100224D+00 - MO Center= 3.1D-01, -3.2D-13, 4.2D-01, r^2= 1.3D+00 + MO Center= 3.1D-01, 2.5D-13, 4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.964231 1 O pz 7 0.779351 1 O px @@ -20070,13 +20950,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.299042 3 H s 3 -0.273099 1 O px Vector 10 Occ=0.000000D+00 E= 1.164488D+00 - MO Center= -1.7D-02, 3.4D-16, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.7D-02, -1.1D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039718 1 O py 4 -0.958018 1 O py Vector 11 Occ=0.000000D+00 E= 1.291270D+00 - MO Center= -2.2D-01, 3.7D-14, 2.5D-01, r^2= 1.2D+00 + MO Center= -2.2D-01, -3.0D-14, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.515102 1 O px 6 -1.231656 1 O s @@ -20086,7 +20966,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.196749 1 O pz 12 0.165148 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.462381D+00 - MO Center= -3.3D-02, 2.8D-14, -3.2D-01, r^2= 1.4D+00 + MO Center= -3.3D-02, -2.2D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.026428 1 O s 2 -1.428265 1 O s @@ -20096,7 +20976,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.380506 3 H s 5 0.297760 1 O pz Vector 13 Occ=0.000000D+00 E= 1.669775D+00 - MO Center= -4.1D-01, 3.7D-14, -1.6D-01, r^2= 7.6D-01 + MO Center= -4.1D-01, -3.3D-14, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.516776 1 O s 17 -1.264031 2 H s @@ -20106,14 +20986,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.367353 1 O pz 9 -0.215415 1 O pz Vector 14 Occ=0.000000D+00 E= 2.007063D+00 - MO Center= -1.2D-02, -1.0D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.2D-02, 8.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003830 1 O dzz 10 -0.577184 1 O dxx 13 -0.379861 1 O dyy 6 -0.224737 1 O s Vector 15 Occ=0.000000D+00 E= 2.011432D+00 - MO Center= -8.2D-03, 1.4D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -8.2D-03, -4.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.574517 1 O dxy 14 0.719438 1 O dyz @@ -20121,13 +21001,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.991598258025 0.000000000000 1.308512038557 - 0.000000000000 5.874207241126 0.000000000000 - 1.308512038557 0.000000000000 3.882608983101 + 1.991598258119 0.000000000000 1.308512038498 + 0.000000000000 5.874207241044 0.000000000000 + 1.308512038498 0.000000000000 3.882608982925 Mulliken analysis of the total density -------------------------------------- @@ -20143,7 +21023,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.169874 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -20166,21 +21046,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8550659779 A.U. DMX 0.1698738410 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8380218998 DMZEFC 0.0000000000 + DMZ -0.8380218999 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8550659779 A.U. - Dipole moment 2.1733773566 Debye(s) + Dipole moment 2.1733773567 Debye(s) DMX 0.4317794990 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1300553041 DMZEFC 0.0000000000 + DMZ -2.1300553042 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1733773566 DEBYE(S) + Total dipole 2.1733773567 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -20198,8 +21078,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -20213,7 +21093,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 11.5s + Forming initial guess at 21.9s Loading old vectors from job with title : @@ -20221,7 +21101,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 11.5s + Starting SCF solution at 21.9s @@ -20236,63 +21116,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8534300672 1.41D-01 5.91D-02 10.7 - 2 -75.8545654635 8.31D-03 3.27D-03 10.7 - 3 -75.8545731960 4.25D-05 1.63D-05 10.8 - 4 -75.8545731962 4.25D-08 2.06D-08 10.8 + 1 -75.8534300672 1.41D-01 5.91D-02 21.9 + 2 -75.8545654636 8.31D-03 3.27D-03 21.9 + 3 -75.8545731961 4.25D-05 1.63D-05 22.0 + 4 -75.8545731962 4.25D-08 2.06D-08 22.1 Final RHF results ------------------ - Total SCF energy = -75.854573196194 - One-electron energy = -124.256386268119 - Two-electron energy = 38.364726239725 - Nuclear repulsion energy = 10.037086832200 + Total SCF energy = -75.854573196243 + One-electron energy = -124.256386267498 + Two-electron energy = 38.364726239454 + Nuclear repulsion energy = 10.037086831801 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5501 - 2 -1.4116 - 3 -0.7335 - 4 -0.5624 - 5 -0.5059 - 6 0.1783 - 7 0.3159 - 8 0.9398 - 9 1.1060 - 10 1.1658 - 11 1.2823 - 12 1.4549 - 13 1.6104 - 14 2.0124 - 15 2.0163 + 1 -20.5501 + 2 -1.4116 + 3 -0.7335 + 4 -0.5624 + 5 -0.5059 + 6 0.1783 + 7 0.3159 + 8 0.9398 + 9 1.1060 + 10 1.1658 + 11 1.2823 + 12 1.4549 + 13 1.6104 + 14 2.0124 + 15 2.0163 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.411553D+00 - MO Center= -1.7D-01, -5.8D-14, -7.5D-02, r^2= 4.3D-01 + MO Center= -1.7D-01, 4.6D-14, -7.5D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470407 1 O s 6 0.366689 1 O s 16 0.235596 2 H s 1 -0.209298 1 O s Vector 3 Occ=2.000000D+00 E=-7.335143D-01 - MO Center= 1.7D-01, -3.5D-14, 2.1D-03, r^2= 6.8D-01 + MO Center= 1.7D-01, 2.2D-14, 2.1D-03, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488009 1 O px 6 0.277241 1 O s - 16 -0.261149 2 H s 7 0.260367 1 O px + 7 0.260367 1 O px 16 -0.261149 2 H s 5 0.203506 1 O pz 18 0.173748 3 H s Vector 4 Occ=2.000000D+00 E=-5.624029D-01 - MO Center= 8.4D-02, 1.5D-14, 9.7D-02, r^2= 8.0D-01 + MO Center= 8.4D-02, -8.5D-15, 9.7D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.525698 1 O pz 9 0.387446 1 O pz @@ -20300,13 +21180,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.163981 3 H s Vector 5 Occ=2.000000D+00 E=-5.059120D-01 - MO Center= -3.0D-02, 4.0D-13, 9.2D-02, r^2= 5.9D-01 + MO Center= -3.0D-02, -3.1D-13, 9.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645152 1 O py 8 0.505223 1 O py Vector 6 Occ=0.000000D+00 E= 1.783262D-01 - MO Center= 7.1D-01, 3.9D-14, -6.0D-01, r^2= 2.0D+00 + MO Center= 7.1D-01, -3.0D-14, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.185087 3 H s 6 -1.121222 1 O s @@ -20315,7 +21195,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.207162 1 O pz Vector 7 Occ=0.000000D+00 E= 3.159258D-01 - MO Center= -7.7D-01, -2.5D-15, -6.2D-01, r^2= 2.2D+00 + MO Center= -7.7D-01, 7.6D-16, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.210929 2 H s 6 -1.324698 1 O s @@ -20323,7 +21203,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.243554 1 O px 9 0.209194 1 O pz Vector 8 Occ=0.000000D+00 E= 9.397597D-01 - MO Center= 8.0D-01, 9.2D-15, -4.1D-01, r^2= 1.3D+00 + MO Center= 8.0D-01, -6.7D-15, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.126452 3 H s 19 -1.070615 3 H s @@ -20333,7 +21213,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.212905 1 O s Vector 9 Occ=0.000000D+00 E= 1.106024D+00 - MO Center= 3.1D-01, -4.0D-13, 4.6D-01, r^2= 1.2D+00 + MO Center= 3.1D-01, 3.1D-13, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.933527 1 O pz 6 0.887390 1 O s @@ -20343,13 +21223,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.271143 1 O dyy 3 -0.264018 1 O px Vector 10 Occ=0.000000D+00 E= 1.165836D+00 - MO Center= -1.8D-02, 5.2D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.8D-02, -4.8D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039306 1 O py 4 -0.958635 1 O py Vector 11 Occ=0.000000D+00 E= 1.282278D+00 - MO Center= -2.6D-01, 4.9D-14, 2.6D-01, r^2= 1.1D+00 + MO Center= -2.6D-01, -4.0D-14, 2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.459680 1 O px 6 -1.300110 1 O s @@ -20359,7 +21239,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.196059 1 O dxz 10 0.152621 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.454870D+00 - MO Center= 5.3D-03, 2.9D-14, -3.2D-01, r^2= 1.3D+00 + MO Center= 5.3D-03, -2.3D-14, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.752139 1 O s 2 -1.359738 1 O s @@ -20369,24 +21249,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.376525 3 H s 5 0.336892 1 O pz Vector 13 Occ=0.000000D+00 E= 1.610354D+00 - MO Center= -4.6D-01, 3.3D-14, -1.9D-01, r^2= 7.9D-01 + MO Center= -4.6D-01, -2.9D-14, -1.9D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.614602 1 O s 17 -1.329647 2 H s 2 -0.850163 1 O s 3 0.726937 1 O px - 16 0.716856 2 H s 7 -0.715502 1 O px + 7 -0.715502 1 O px 16 0.716856 2 H s 12 0.482460 1 O dxz 13 -0.415143 1 O dyy 5 0.378613 1 O pz 9 -0.249635 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012352D+00 - MO Center= -1.1D-02, -1.0D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.1D-02, 8.0D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004153 1 O dzz 10 -0.586730 1 O dxx 13 -0.366971 1 O dyy 6 -0.224608 1 O s Vector 15 Occ=0.000000D+00 E= 2.016296D+00 - MO Center= -7.5D-03, -7.0D-16, 1.2D-01, r^2= 6.1D-01 + MO Center= -7.5D-03, -4.0D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.562269 1 O dxy 14 0.745886 1 O dyz @@ -20394,13 +21274,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.141766124447 0.000000000000 1.359644294589 - 0.000000000000 6.313967818857 0.000000000000 - 1.359644294589 0.000000000000 4.172201694410 + 2.141766124600 0.000000000000 1.359644294568 + 0.000000000000 6.313967819181 0.000000000000 + 1.359644294568 0.000000000000 4.172201694581 Mulliken analysis of the total density -------------------------------------- @@ -20416,7 +21296,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.157310 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -20439,7 +21319,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8649499248 A.U. DMX 0.1573096867 DMXEFC 0.0000000000 @@ -20449,9 +21329,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.8649499248 A.U. Dipole moment 2.1985000337 Debye(s) - DMX 0.3998443628 DMXEFC 0.0000000000 + DMX 0.3998443627 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1618341480 DMZEFC 0.0000000000 + DMZ -2.1618341481 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1985000337 DEBYE(S) @@ -20471,8 +21351,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -20486,7 +21366,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 11.6s + Forming initial guess at 22.2s Loading old vectors from job with title : @@ -20494,7 +21374,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 11.6s + Starting SCF solution at 22.2s @@ -20509,55 +21389,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8864729194 1.33D-01 5.49D-02 10.8 - 2 -75.8875171077 8.22D-03 3.18D-03 10.9 - 3 -75.8875249519 4.56D-05 1.87D-05 10.9 - 4 -75.8875249521 4.78D-08 1.84D-08 11.0 + 1 -75.8864729194 1.33D-01 5.49D-02 22.2 + 2 -75.8875171077 8.22D-03 3.18D-03 22.2 + 3 -75.8875249519 4.56D-05 1.87D-05 22.3 + 4 -75.8875249520 4.78D-08 1.84D-08 22.4 Final RHF results ------------------ - Total SCF energy = -75.887524952052 - One-electron energy = -123.597959851107 - Two-electron energy = 38.078280709662 - Nuclear repulsion energy = 9.632154189394 + Total SCF energy = -75.887524952041 + One-electron energy = -123.597959851590 + Two-electron energy = 38.078280709876 + Nuclear repulsion energy = 9.632154189674 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5558 - 2 -1.3892 - 3 -0.7180 - 4 -0.5546 - 5 -0.5031 - 6 0.1688 - 7 0.3110 - 8 0.9309 - 9 1.1115 - 10 1.1668 - 11 1.2712 - 12 1.4471 - 13 1.5533 - 14 2.0181 - 15 2.0218 + 1 -20.5558 + 2 -1.3892 + 3 -0.7180 + 4 -0.5546 + 5 -0.5031 + 6 0.1688 + 7 0.3110 + 8 0.9309 + 9 1.1115 + 10 1.1668 + 11 1.2712 + 12 1.4471 + 13 1.5533 + 14 2.0181 + 15 2.0218 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.389233D+00 - MO Center= -1.6D-01, -6.0D-14, -6.7D-02, r^2= 4.5D-01 + MO Center= -1.6D-01, 4.8D-14, -6.7D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472345 1 O s 6 0.388059 1 O s 16 0.221220 2 H s 1 -0.209375 1 O s Vector 3 Occ=2.000000D+00 E=-7.179597D-01 - MO Center= 1.5D-01, -3.3D-14, 5.9D-03, r^2= 7.0D-01 + MO Center= 1.5D-01, 2.2D-14, 5.9D-03, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.480667 1 O px 6 0.275919 1 O s @@ -20565,7 +21445,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.216146 1 O pz 18 0.163846 3 H s Vector 4 Occ=2.000000D+00 E=-5.545925D-01 - MO Center= 1.1D-01, 7.1D-15, 7.3D-02, r^2= 8.3D-01 + MO Center= 1.1D-01, -3.8D-15, 7.3D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.515941 1 O pz 9 0.385833 1 O pz @@ -20573,13 +21453,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.179135 3 H s Vector 5 Occ=2.000000D+00 E=-5.031409D-01 - MO Center= -3.0D-02, 4.2D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= -3.0D-02, -3.2D-13, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644877 1 O py 8 0.505595 1 O py Vector 6 Occ=0.000000D+00 E= 1.687778D-01 - MO Center= 7.2D-01, 3.6D-14, -6.0D-01, r^2= 2.0D+00 + MO Center= 7.2D-01, -2.7D-14, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.151616 3 H s 6 -1.040623 1 O s @@ -20588,7 +21468,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.216888 1 O pz Vector 7 Occ=0.000000D+00 E= 3.110202D-01 - MO Center= -8.0D-01, -1.3D-15, -6.2D-01, r^2= 2.1D+00 + MO Center= -8.0D-01, -5.7D-18, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.129299 2 H s 6 -1.278113 1 O s @@ -20596,17 +21476,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.247901 1 O px 9 0.227632 1 O pz Vector 8 Occ=0.000000D+00 E= 9.309070D-01 - MO Center= 8.6D-01, 1.2D-14, -4.7D-01, r^2= 1.3D+00 + MO Center= 8.6D-01, -8.8D-15, -4.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.135358 3 H s 19 -1.132602 3 H s - 6 0.643167 1 O s 12 -0.233753 1 O dxz - 9 -0.233163 1 O pz 2 -0.227581 1 O s + 6 0.643167 1 O s 9 -0.233163 1 O pz + 12 -0.233753 1 O dxz 2 -0.227581 1 O s 5 0.227199 1 O pz 16 -0.208223 2 H s 3 -0.157737 1 O px 7 -0.157432 1 O px Vector 9 Occ=0.000000D+00 E= 1.111460D+00 - MO Center= 3.0D-01, -5.0D-13, 4.8D-01, r^2= 1.2D+00 + MO Center= 3.0D-01, 3.9D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.032723 1 O s 9 0.898015 1 O pz @@ -20616,13 +21496,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.284295 1 O dyy 3 -0.250788 1 O px Vector 10 Occ=0.000000D+00 E= 1.166775D+00 - MO Center= -1.9D-02, 1.2D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.9D-02, -1.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039110 1 O py 4 -0.958939 1 O py Vector 11 Occ=0.000000D+00 E= 1.271237D+00 - MO Center= -2.9D-01, 6.6D-14, 2.7D-01, r^2= 1.1D+00 + MO Center= -2.9D-01, -5.5D-14, 2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.380966 1 O px 6 -1.326740 1 O s @@ -20632,7 +21512,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.227325 1 O dxz 10 0.173632 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.447149D+00 - MO Center= 5.2D-02, 2.7D-14, -3.2D-01, r^2= 1.2D+00 + MO Center= 5.2D-02, -1.9D-14, -3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.421406 1 O s 2 -1.262801 1 O s @@ -20642,7 +21522,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.369075 1 O dzz 5 0.364188 1 O pz Vector 13 Occ=0.000000D+00 E= 1.553297D+00 - MO Center= -5.1D-01, 3.2D-14, -2.2D-01, r^2= 8.5D-01 + MO Center= -5.1D-01, -2.7D-14, -2.2D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.828358 1 O s 17 -1.425770 2 H s @@ -20652,14 +21532,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.387871 1 O dyy 9 -0.324365 1 O pz Vector 14 Occ=0.000000D+00 E= 2.018147D+00 - MO Center= -1.1D-02, -9.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.1D-02, 7.9D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003688 1 O dzz 10 -0.594921 1 O dxx 13 -0.356843 1 O dyy 6 -0.217137 1 O s Vector 15 Occ=0.000000D+00 E= 2.021791D+00 - MO Center= -7.1D-03, -2.5D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -7.1D-03, -3.6D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.552533 1 O dxy 14 0.766122 1 O dyz @@ -20667,13 +21547,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.297719833355 0.000000000000 1.410776552108 - 0.000000000000 6.770555379577 0.000000000000 - 1.410776552108 0.000000000000 4.472835546222 + 2.297719833165 0.000000000000 1.410776551994 + 0.000000000000 6.770555379151 0.000000000000 + 1.410776551994 0.000000000000 4.472835545986 Mulliken analysis of the total density -------------------------------------- @@ -20689,7 +21569,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.143822 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -20712,19 +21592,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8736485578 A.U. DMX 0.1438223129 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8617290438 DMZEFC 0.0000000000 + DMZ -0.8617290437 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8736485578 A.U. Dipole moment 2.2206099206 Debye(s) DMX 0.3655626190 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1903133089 DMZEFC 0.0000000000 + DMZ -2.1903133088 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2206099206 DEBYE(S) @@ -20744,8 +21624,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -20759,7 +21639,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 11.8s + Forming initial guess at 22.5s Loading old vectors from job with title : @@ -20767,7 +21647,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 11.8s + Starting SCF solution at 22.5s @@ -20782,55 +21662,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9082198206 1.25D-01 4.96D-02 11.0 - 2 -75.9091766143 8.13D-03 3.10D-03 11.0 - 3 -75.9091845346 4.98D-05 1.99D-05 11.1 - 4 -75.9091845348 5.53D-08 2.14D-08 11.1 + 1 -75.9082198206 1.25D-01 4.96D-02 22.5 + 2 -75.9091766143 8.13D-03 3.10D-03 22.5 + 3 -75.9091845346 4.98D-05 1.99D-05 22.6 + 4 -75.9091845348 5.53D-08 2.14D-08 22.7 Final RHF results ------------------ - Total SCF energy = -75.909184534798 - One-electron energy = -122.976330672518 - Two-electron energy = 37.807187006161 - Nuclear repulsion energy = 9.259959131559 + Total SCF energy = -75.909184534808 + One-electron energy = -122.976330672445 + Two-electron energy = 37.807187006136 + Nuclear repulsion energy = 9.259959131500 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5618 - 2 -1.3685 - 3 -0.7031 - 4 -0.5468 - 5 -0.5008 - 6 0.1590 - 7 0.3055 - 8 0.9239 - 9 1.1160 - 10 1.1674 - 11 1.2570 - 12 1.4382 - 13 1.5029 - 14 2.0242 - 15 2.0277 + 1 -20.5618 + 2 -1.3685 + 3 -0.7031 + 4 -0.5468 + 5 -0.5008 + 6 0.1590 + 7 0.3055 + 8 0.9239 + 9 1.1160 + 10 1.1674 + 11 1.2570 + 12 1.4382 + 13 1.5029 + 14 2.0242 + 15 2.0277 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.368506D+00 - MO Center= -1.6D-01, -6.1D-14, -5.8D-02, r^2= 4.6D-01 + MO Center= -1.6D-01, 4.9D-14, -5.8D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474272 1 O s 6 0.407422 1 O s 1 -0.209772 1 O s 16 0.207726 2 H s Vector 3 Occ=2.000000D+00 E=-7.031196D-01 - MO Center= 1.3D-01, -3.1D-14, 8.9D-03, r^2= 7.2D-01 + MO Center= 1.3D-01, 2.2D-14, 8.9D-03, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.473312 1 O px 6 0.273902 1 O s @@ -20838,7 +21718,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.228165 1 O pz 18 0.153957 3 H s Vector 4 Occ=2.000000D+00 E=-5.467828D-01 - MO Center= 1.3D-01, -1.7D-15, 4.8D-02, r^2= 8.7D-01 + MO Center= 1.3D-01, 1.5D-15, 4.8D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.505970 1 O pz 9 0.383271 1 O pz @@ -20846,13 +21726,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.194432 3 H s 3 -0.155683 1 O px Vector 5 Occ=2.000000D+00 E=-5.007524D-01 - MO Center= -3.0D-02, 4.4D-13, 9.9D-02, r^2= 6.0D-01 + MO Center= -3.0D-02, -3.4D-13, 9.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644974 1 O py 8 0.505562 1 O py Vector 6 Occ=0.000000D+00 E= 1.590469D-01 - MO Center= 7.3D-01, 3.3D-14, -5.9D-01, r^2= 1.9D+00 + MO Center= 7.3D-01, -2.5D-14, -5.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.117392 3 H s 6 -0.965650 1 O s @@ -20861,7 +21741,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.226241 1 O pz 18 0.159369 3 H s Vector 7 Occ=0.000000D+00 E= 3.055398D-01 - MO Center= -8.2D-01, -4.9D-16, -6.3D-01, r^2= 2.1D+00 + MO Center= -8.2D-01, -5.3D-16, -6.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.049875 2 H s 6 -1.228607 1 O s @@ -20869,7 +21749,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.252908 1 O px 9 0.243730 1 O pz Vector 8 Occ=0.000000D+00 E= 9.239209D-01 - MO Center= 9.2D-01, 1.4D-14, -5.3D-01, r^2= 1.3D+00 + MO Center= 9.2D-01, -1.1D-14, -5.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.181640 3 H s 18 -1.142096 3 H s @@ -20879,7 +21759,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.164466 1 O px Vector 9 Occ=0.000000D+00 E= 1.116017D+00 - MO Center= 2.9D-01, -6.1D-13, 4.9D-01, r^2= 1.2D+00 + MO Center= 2.9D-01, 4.8D-13, 4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.174910 1 O s 9 0.859099 1 O pz @@ -20889,13 +21769,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.295659 1 O dzz 10 -0.247734 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167371D+00 - MO Center= -1.9D-02, 1.9D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.9D-02, -1.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039109 1 O py 4 -0.958965 1 O py Vector 11 Occ=0.000000D+00 E= 1.256962D+00 - MO Center= -3.2D-01, 9.1D-14, 2.6D-01, r^2= 1.0D+00 + MO Center= -3.2D-01, -8.0D-14, 2.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.305670 1 O s 7 -1.266434 1 O px @@ -20905,7 +21785,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.257532 1 O dxz 10 -0.193446 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.438208D+00 - MO Center= 1.1D-01, 1.5D-14, -2.8D-01, r^2= 1.1D+00 + MO Center= 1.1D-01, -1.2D-14, -2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.925484 1 O s 2 -1.092124 1 O s @@ -20915,7 +21795,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.382111 3 H s 5 0.363277 1 O pz Vector 13 Occ=0.000000D+00 E= 1.502897D+00 - MO Center= -5.6D-01, 4.1D-14, -2.5D-01, r^2= 9.5D-01 + MO Center= -5.6D-01, -3.2D-14, -2.5D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.251304 1 O s 17 -1.556013 2 H s @@ -20925,14 +21805,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.373582 1 O dyy 12 0.308744 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.024232D+00 - MO Center= -1.0D-02, -9.7D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.0D-02, 7.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.002593 1 O dzz 10 -0.602625 1 O dxx 13 -0.348249 1 O dyy 6 -0.205332 1 O s Vector 15 Occ=0.000000D+00 E= 2.027734D+00 - MO Center= -6.8D-03, -3.9D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -6.8D-03, -2.9D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.544831 1 O dxy 14 0.781673 1 O dyz @@ -20940,13 +21820,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.459459384749 0.000000000000 1.461908811113 - 0.000000000000 7.243969923287 0.000000000000 - 1.461908811113 0.000000000000 4.784510538538 + 2.459459384612 0.000000000000 1.461908811037 + 0.000000000000 7.243969923286 0.000000000000 + 1.461908811037 0.000000000000 4.784510538674 Mulliken analysis of the total density -------------------------------------- @@ -20962,7 +21842,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.129622 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -20985,7 +21865,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8810985362 A.U. DMX 0.1296218382 DMXEFC 0.0000000000 @@ -21017,8 +21897,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -21032,7 +21912,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 11.9s + Forming initial guess at 22.8s Loading old vectors from job with title : @@ -21040,7 +21920,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 11.9s + Starting SCF solution at 22.8s @@ -21055,55 +21935,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9210547795 1.17D-01 4.22D-02 11.1 - 2 -75.9219295841 8.00D-03 2.92D-03 11.2 - 3 -75.9219375799 5.35D-05 2.03D-05 11.2 - 4 -75.9219375802 6.10D-08 2.16D-08 11.2 + 1 -75.9210547795 1.17D-01 4.22D-02 22.8 + 2 -75.9219295842 8.00D-03 2.92D-03 22.8 + 3 -75.9219375800 5.35D-05 2.03D-05 22.9 + 4 -75.9219375802 6.10D-08 2.16D-08 23.0 Final RHF results ------------------ - Total SCF energy = -75.921937580218 - One-electron energy = -122.388733127670 - Two-electron energy = 37.550229299542 - Nuclear repulsion energy = 8.916566247910 + Total SCF energy = -75.921937580233 + One-electron energy = -122.388733127099 + Two-electron energy = 37.550229299304 + Nuclear repulsion energy = 8.916566247562 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5680 - 2 -1.3494 - 3 -0.6890 - 4 -0.5390 - 5 -0.4987 - 6 0.1492 - 7 0.2994 - 8 0.9188 - 9 1.1193 - 10 1.1677 - 11 1.2381 - 12 1.4251 - 13 1.4651 - 14 2.0304 - 15 2.0339 + 1 -20.5680 + 2 -1.3494 + 3 -0.6890 + 4 -0.5390 + 5 -0.4987 + 6 0.1492 + 7 0.2994 + 8 0.9188 + 9 1.1193 + 10 1.1677 + 11 1.2381 + 12 1.4251 + 13 1.4651 + 14 2.0304 + 15 2.0339 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.349400D+00 - MO Center= -1.5D-01, -6.3D-14, -4.8D-02, r^2= 4.7D-01 + MO Center= -1.5D-01, 5.0D-14, -4.8D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476288 1 O s 6 0.424855 1 O s 1 -0.210420 1 O s 16 0.195026 2 H s Vector 3 Occ=2.000000D+00 E=-6.889578D-01 - MO Center= 1.0D-01, -2.9D-14, 1.1D-02, r^2= 7.5D-01 + MO Center= 1.0D-01, 2.3D-14, 1.1D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.465965 1 O px 7 0.273609 1 O px @@ -21111,7 +21991,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.239453 1 O pz Vector 4 Occ=2.000000D+00 E=-5.389967D-01 - MO Center= 1.5D-01, -1.2D-14, 2.4D-02, r^2= 9.1D-01 + MO Center= 1.5D-01, 7.7D-15, 2.4D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.495875 1 O pz 9 0.379899 1 O pz @@ -21119,13 +21999,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.207259 3 H s 3 -0.164140 1 O px Vector 5 Occ=2.000000D+00 E=-4.987369D-01 - MO Center= -3.0D-02, 4.6D-13, 1.0D-01, r^2= 5.9D-01 + MO Center= -3.0D-02, -3.6D-13, 1.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645398 1 O py 8 0.505174 1 O py Vector 6 Occ=0.000000D+00 E= 1.492148D-01 - MO Center= 7.4D-01, 2.9D-14, -5.8D-01, r^2= 1.9D+00 + MO Center= 7.4D-01, -2.2D-14, -5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.083064 3 H s 6 -0.896044 1 O s @@ -21134,7 +22014,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.230122 1 O px 18 0.168868 3 H s Vector 7 Occ=0.000000D+00 E= 2.994333D-01 - MO Center= -8.5D-01, 7.7D-17, -6.3D-01, r^2= 2.0D+00 + MO Center= -8.5D-01, -7.6D-16, -6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.972512 2 H s 6 -1.176849 1 O s @@ -21142,7 +22022,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.258530 1 O px 9 0.257602 1 O pz Vector 8 Occ=0.000000D+00 E= 9.187795D-01 - MO Center= 9.7D-01, 1.6D-14, -5.8D-01, r^2= 1.2D+00 + MO Center= 9.7D-01, -1.2D-14, -5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.220641 3 H s 18 -1.147983 3 H s @@ -21152,7 +22032,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.156392 2 H s Vector 9 Occ=0.000000D+00 E= 1.119305D+00 - MO Center= 2.7D-01, -7.2D-13, 4.9D-01, r^2= 1.2D+00 + MO Center= 2.7D-01, 5.7D-13, 4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.306022 1 O s 9 0.817303 1 O pz @@ -21162,13 +22042,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.303241 1 O dzz 10 -0.253922 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167684D+00 - MO Center= -2.0D-02, 2.4D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.0D-02, -2.0D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039283 1 O py 4 -0.958749 1 O py Vector 11 Occ=0.000000D+00 E= 1.238107D+00 - MO Center= -3.6D-01, 1.4D-13, 2.2D-01, r^2= 9.6D-01 + MO Center= -3.6D-01, -1.1D-13, 2.2D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.239890 1 O s 7 -1.104557 1 O px @@ -21178,17 +22058,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.231476 3 H s 10 -0.210880 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.425107D+00 - MO Center= 1.1D-01, -1.4D-14, -1.9D-01, r^2= 1.0D+00 + MO Center= 1.1D-01, 1.2D-14, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926399 1 O s 9 -0.811833 1 O pz - 3 -0.714995 1 O px 2 -0.711958 1 O s + 2 -0.711958 1 O s 3 -0.714995 1 O px 7 0.597536 1 O px 16 -0.582836 2 H s 10 -0.487243 1 O dxx 18 -0.404725 3 H s 19 -0.400260 3 H s 5 0.284802 1 O pz Vector 13 Occ=0.000000D+00 E= 1.465071D+00 - MO Center= -5.5D-01, 6.8D-14, -3.2D-01, r^2= 1.1D+00 + MO Center= -5.5D-01, -5.3D-14, -3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.950703 1 O s 17 -1.656556 2 H s @@ -21198,14 +22078,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.354722 1 O dxx 15 -0.329886 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.030426D+00 - MO Center= -9.8D-03, -9.6D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.8D-03, 7.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000946 1 O dzz 10 -0.610397 1 O dxx 13 -0.340312 1 O dyy 6 -0.191189 1 O s Vector 15 Occ=0.000000D+00 E= 2.033948D+00 - MO Center= -6.7D-03, -5.2D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -6.7D-03, -2.6D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.538773 1 O dxy 14 0.793642 1 O dyz @@ -21213,13 +22093,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.626984778630 0.000000000000 1.513041071605 - 0.000000000000 7.734211449988 0.000000000000 - 1.513041071605 0.000000000000 5.107226671358 + 2.626984778548 0.000000000000 1.513041071568 + 0.000000000000 7.734211450441 0.000000000000 + 1.513041071568 0.000000000000 5.107226671893 Mulliken analysis of the total density -------------------------------------- @@ -21235,7 +22115,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.114916 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -21258,21 +22138,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8872732316 A.U. DMX 0.1149158349 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8798000560 DMZEFC 0.0000000000 + DMZ -0.8798000559 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8872732316 A.U. - Dipole moment 2.2552406490 Debye(s) + Dipole moment 2.2552406489 Debye(s) DMX 0.2920891252 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.2362455875 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2552406490 DEBYE(S) + Total dipole 2.2552406489 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -21290,8 +22170,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -21305,7 +22185,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 12.1s + Forming initial guess at 23.1s Loading old vectors from job with title : @@ -21313,7 +22193,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 12.1s + Starting SCF solution at 23.1s @@ -21328,55 +22208,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9268682621 1.09D-01 3.43D-02 11.3 - 2 -75.9276672892 7.84D-03 2.79D-03 11.3 - 3 -75.9276752645 5.73D-05 2.12D-05 11.3 - 4 -75.9276752648 6.78D-08 2.37D-08 11.4 + 1 -75.9268682621 1.09D-01 3.43D-02 23.0 + 2 -75.9276672892 7.84D-03 2.79D-03 23.1 + 3 -75.9276752645 5.73D-05 2.12D-05 23.2 + 4 -75.9276752648 6.78D-08 2.37D-08 23.3 Final RHF results ------------------ - Total SCF energy = -75.927675264815 - One-electron energy = -121.832634986548 - Two-electron energy = 37.306299773423 - Nuclear repulsion energy = 8.598659948310 + Total SCF energy = -75.927675264817 + One-electron energy = -121.832634986914 + Two-electron energy = 37.306299773600 + Nuclear repulsion energy = 8.598659948496 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5743 - 2 -1.3319 - 3 -0.6754 - 4 -0.5313 - 5 -0.4971 - 6 0.1394 - 7 0.2927 - 8 0.9154 - 9 1.1209 - 10 1.1678 - 11 1.2140 - 12 1.4052 - 13 1.4443 - 14 2.0366 - 15 2.0403 + 1 -20.5743 + 2 -1.3319 + 3 -0.6754 + 4 -0.5313 + 5 -0.4971 + 6 0.1394 + 7 0.2927 + 8 0.9154 + 9 1.1209 + 10 1.1678 + 11 1.2140 + 12 1.4052 + 13 1.4443 + 14 2.0366 + 15 2.0403 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.331904D+00 - MO Center= -1.5D-01, -6.5D-14, -3.8D-02, r^2= 4.8D-01 + MO Center= -1.5D-01, 5.1D-14, -3.8D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478449 1 O s 6 0.440465 1 O s 1 -0.211259 1 O s 16 0.183034 2 H s Vector 3 Occ=2.000000D+00 E=-6.754363D-01 - MO Center= 7.7D-02, -2.8D-14, 1.2D-02, r^2= 7.7D-01 + MO Center= 7.7D-02, 2.3D-14, 1.2D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.458654 1 O px 7 0.276291 1 O px @@ -21384,7 +22264,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.249921 1 O pz Vector 4 Occ=2.000000D+00 E=-5.312595D-01 - MO Center= 1.8D-01, -2.3D-14, -5.1D-04, r^2= 9.5D-01 + MO Center= 1.8D-01, 1.5D-14, -5.1D-04, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.485757 1 O pz 9 0.375863 1 O pz @@ -21392,13 +22272,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.210118 3 H s 3 -0.172464 1 O px Vector 5 Occ=2.000000D+00 E=-4.970814D-01 - MO Center= -2.9D-02, 4.9D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.9D-02, -3.8D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646103 1 O py 8 0.504478 1 O py Vector 6 Occ=0.000000D+00 E= 1.393546D-01 - MO Center= 7.5D-01, 2.6D-14, -5.8D-01, r^2= 1.9D+00 + MO Center= 7.5D-01, -2.0D-14, -5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.049161 3 H s 6 -0.831496 1 O s @@ -21407,7 +22287,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.233261 1 O px 18 0.177607 3 H s Vector 7 Occ=0.000000D+00 E= 2.926620D-01 - MO Center= -8.6D-01, 2.4D-16, -6.3D-01, r^2= 2.0D+00 + MO Center= -8.6D-01, -7.2D-16, -6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.897084 2 H s 6 -1.123484 1 O s @@ -21415,7 +22295,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.269363 1 O pz 3 0.264691 1 O px Vector 8 Occ=0.000000D+00 E= 9.153972D-01 - MO Center= 1.0D+00, 1.7D-14, -6.2D-01, r^2= 1.2D+00 + MO Center= 1.0D+00, -1.3D-14, -6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.251600 3 H s 18 -1.153728 3 H s @@ -21424,7 +22304,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.211446 1 O pz 3 0.171665 1 O px Vector 9 Occ=0.000000D+00 E= 1.120940D+00 - MO Center= 2.4D-01, -8.0D-13, 4.8D-01, r^2= 1.2D+00 + MO Center= 2.4D-01, 6.3D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.413031 1 O s 2 -0.842099 1 O s @@ -21434,13 +22314,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.292802 3 H s 10 -0.255750 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167766D+00 - MO Center= -2.0D-02, 1.9D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.0D-02, -1.6D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039610 1 O py 4 -0.958325 1 O py Vector 11 Occ=0.000000D+00 E= 1.214026D+00 - MO Center= -4.0D-01, 2.5D-13, 1.7D-01, r^2= 9.1D-01 + MO Center= -4.0D-01, -2.1D-13, 1.7D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.161053 1 O s 16 -0.988062 2 H s @@ -21449,7 +22329,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.226886 1 O dxx 3 0.171842 1 O px Vector 12 Occ=0.000000D+00 E= 1.405161D+00 - MO Center= -3.2D-02, -3.5D-14, -5.9D-02, r^2= 1.1D+00 + MO Center= -3.2D-02, 2.6D-14, -5.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.010487 1 O px 3 -0.921171 1 O px @@ -21459,7 +22339,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.286640 1 O dxx 2 -0.199323 1 O s Vector 13 Occ=0.000000D+00 E= 1.444341D+00 - MO Center= -3.7D-01, 9.1D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= -3.7D-01, -6.9D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.320554 1 O s 17 -1.508976 2 H s @@ -21469,14 +22349,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.336701 1 O px 13 -0.334765 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.036580D+00 - MO Center= -9.4D-03, -9.3D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -9.4D-03, 7.4D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998779 1 O dzz 10 -0.618595 1 O dxx 13 -0.332388 1 O dyy 6 -0.176029 1 O s Vector 15 Occ=0.000000D+00 E= 2.040272D+00 - MO Center= -6.8D-03, -5.5D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -6.8D-03, -1.8D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.534041 1 O dxy 14 0.802840 1 O dyz @@ -21484,13 +22364,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.800296014996 0.000000000000 1.564173333584 - 0.000000000000 8.241279959678 0.000000000000 - 1.564173333584 0.000000000000 5.440983944682 + 2.800296014525 0.000000000000 1.564173333454 + 0.000000000000 8.241279959301 0.000000000000 + 1.564173333454 0.000000000000 5.440983944776 Mulliken analysis of the total density -------------------------------------- @@ -21506,7 +22386,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.099904 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -21529,21 +22409,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8921814489 A.U. DMX 0.0999044804 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8865702638 DMZEFC 0.0000000000 + DMZ -0.8865702637 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8921814489 A.U. - Dipole moment 2.2677161872 Debye(s) - DMX 0.2539337795 DMXEFC 0.0000000000 + Dipole moment 2.2677161871 Debye(s) + DMX 0.2539337796 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2534538694 DMZEFC 0.0000000000 + DMZ -2.2534538693 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2677161872 DEBYE(S) + Total dipole 2.2677161871 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -21561,8 +22441,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -21576,7 +22456,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 12.2s + Forming initial guess at 23.4s Loading old vectors from job with title : @@ -21584,7 +22464,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 12.2s + Starting SCF solution at 23.4s @@ -21599,55 +22479,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9271638474 1.03D-01 3.93D-02 11.4 - 2 -75.9278933648 7.67D-03 2.63D-03 11.4 - 3 -75.9279012861 1.50D-05 5.61D-06 11.5 - 4 -75.9279012861 4.02D-08 1.43D-08 11.5 + 1 -75.9271638474 1.03D-01 3.93D-02 23.3 + 2 -75.9278933648 7.67D-03 2.63D-03 23.4 + 3 -75.9279012861 1.50D-05 5.61D-06 23.5 + 4 -75.9279012861 4.02D-08 1.43D-08 23.6 Final RHF results ------------------ - Total SCF energy = -75.927901286133 - One-electron energy = -121.305724767341 - Two-electron energy = 37.074398181860 - Nuclear repulsion energy = 8.303425299348 + Total SCF energy = -75.927901286134 + One-electron energy = -121.305724767237 + Two-electron energy = 37.074398181834 + Nuclear repulsion energy = 8.303425299269 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5806 - 2 -1.3160 - 3 -0.6625 - 4 -0.5236 - 5 -0.4958 - 6 0.1295 - 7 0.2852 - 8 0.9137 - 9 1.1202 - 10 1.1677 - 11 1.1861 - 12 1.3856 - 13 1.4332 - 14 2.0426 - 15 2.0466 + 1 -20.5806 + 2 -1.3160 + 3 -0.6625 + 4 -0.5236 + 5 -0.4958 + 6 0.1295 + 7 0.2852 + 8 0.9137 + 9 1.1202 + 10 1.1677 + 11 1.1861 + 12 1.3856 + 13 1.4332 + 14 2.0426 + 15 2.0466 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.315979D+00 - MO Center= -1.4D-01, -6.6D-14, -2.7D-02, r^2= 4.9D-01 + MO Center= -1.4D-01, 5.2D-14, -2.7D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480778 1 O s 6 0.454370 1 O s 1 -0.212238 1 O s 16 0.171678 2 H s Vector 3 Occ=2.000000D+00 E=-6.625148D-01 - MO Center= 4.9D-02, -2.5D-14, 1.1D-02, r^2= 7.9D-01 + MO Center= 4.9D-02, 2.2D-14, 1.1D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.451414 1 O px 7 0.278310 1 O px @@ -21655,7 +22535,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.259503 1 O pz Vector 4 Occ=2.000000D+00 E=-5.235979D-01 - MO Center= 2.0D-01, -3.9D-14, -2.4D-02, r^2= 9.8D-01 + MO Center= 2.0D-01, 2.6D-14, -2.4D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.475716 1 O pz 9 0.371311 1 O pz @@ -21664,13 +22544,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.151712 1 O px Vector 5 Occ=2.000000D+00 E=-4.957691D-01 - MO Center= -2.9D-02, 5.2D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.9D-02, -4.1D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647047 1 O py 8 0.503518 1 O py Vector 6 Occ=0.000000D+00 E= 1.295303D-01 - MO Center= 7.6D-01, 2.3D-14, -5.7D-01, r^2= 1.9D+00 + MO Center= 7.6D-01, -1.8D-14, -5.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.016092 3 H s 6 -0.771676 1 O s @@ -21679,7 +22559,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.235753 1 O px 18 0.185588 3 H s Vector 7 Occ=0.000000D+00 E= 2.852030D-01 - MO Center= -8.7D-01, -1.6D-16, -6.3D-01, r^2= 1.9D+00 + MO Center= -8.7D-01, -2.7D-16, -6.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.823489 2 H s 6 -1.069114 1 O s @@ -21687,7 +22567,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.279132 1 O pz 3 0.271288 1 O px Vector 8 Occ=0.000000D+00 E= 9.136517D-01 - MO Center= 1.1D+00, 1.8D-14, -6.6D-01, r^2= 1.2D+00 + MO Center= 1.1D+00, -1.3D-14, -6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.275911 3 H s 18 -1.159710 3 H s @@ -21696,7 +22576,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.209918 1 O pz 3 0.172921 1 O px Vector 9 Occ=0.000000D+00 E= 1.120225D+00 - MO Center= 1.9D-01, -7.8D-13, 4.2D-01, r^2= 1.3D+00 + MO Center= 1.9D-01, 6.2D-13, 4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.462994 1 O s 2 -0.860348 1 O s @@ -21706,13 +22586,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.305618 1 O dzz 19 -0.256764 3 H s Vector 10 Occ=0.000000D+00 E= 1.167664D+00 - MO Center= -2.1D-02, -5.4D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.1D-02, 3.8D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040068 1 O py 4 -0.957725 1 O py Vector 11 Occ=0.000000D+00 E= 1.186108D+00 - MO Center= -4.4D-01, 9.3D-13, 1.5D-01, r^2= 9.0D-01 + MO Center= -4.4D-01, -7.1D-13, 1.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.153511 1 O s 16 -0.986556 2 H s @@ -21722,7 +22602,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.153887 1 O pz Vector 12 Occ=0.000000D+00 E= 1.385621D+00 - MO Center= -1.2D-01, -3.2D-14, 2.5D-02, r^2= 1.2D+00 + MO Center= -1.2D-01, 2.6D-14, 2.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.218688 1 O px 3 -0.984225 1 O px @@ -21731,7 +22611,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.230258 1 O pz 10 -0.152610 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.433205D+00 - MO Center= -2.2D-01, 9.7D-14, -4.1D-01, r^2= 1.3D+00 + MO Center= -2.2D-01, -7.4D-14, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.219416 1 O s 2 -1.347731 1 O s @@ -21741,14 +22621,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.359895 3 H s 13 -0.297334 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.042577D+00 - MO Center= -9.0D-03, -9.1D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -9.0D-03, 7.3D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.996098 1 O dzz 10 -0.627456 1 O dxx 13 -0.323989 1 O dyy 6 -0.160710 1 O s Vector 15 Occ=0.000000D+00 E= 2.046568D+00 - MO Center= -6.9D-03, -6.4D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -6.9D-03, -1.9D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.530381 1 O dxy 14 0.809875 1 O dyz @@ -21756,13 +22636,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.979393093848 0.000000000000 1.615305597049 - 0.000000000000 8.765175452358 0.000000000000 - 1.615305597049 0.000000000000 5.785782358509 + 2.979393093428 0.000000000000 1.615305596958 + 0.000000000000 8.765175452454 0.000000000000 + 1.615305596958 0.000000000000 5.785782359027 Mulliken analysis of the total density -------------------------------------- @@ -21778,7 +22658,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.084779 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -21801,21 +22681,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8958637138 A.U. - DMX 0.0847790653 DMXEFC 0.0000000000 + Dipole moment 0.8958637137 A.U. + DMX 0.0847790654 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8918432058 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8958637138 A.U. + Total dipole 0.8958637137 A.U. - Dipole moment 2.2770756416 Debye(s) + Dipole moment 2.2770756415 Debye(s) DMX 0.2154885187 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2668564524 DMZEFC 0.0000000000 + DMZ -2.2668564523 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2770756416 DEBYE(S) + Total dipole 2.2770756415 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -21833,8 +22713,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -21848,7 +22728,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 12.4s + Forming initial guess at 23.6s Loading old vectors from job with title : @@ -21856,7 +22736,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 12.4s + Starting SCF solution at 23.6s @@ -21871,55 +22751,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9231393282 9.61D-02 3.78D-02 11.6 - 2 -75.9238053675 7.48D-03 2.52D-03 11.6 - 3 -75.9238132169 1.54D-05 6.60D-06 11.6 - 4 -75.9238132169 5.73D-08 1.77D-08 11.7 + 1 -75.9231393282 9.61D-02 3.78D-02 23.6 + 2 -75.9238053675 7.48D-03 2.52D-03 23.7 + 3 -75.9238132169 1.54D-05 6.60D-06 23.8 + 4 -75.9238132169 5.73D-08 1.77D-08 23.9 Final RHF results ------------------ - Total SCF energy = -75.923813216880 - One-electron energy = -120.805895279710 - Two-electron energy = 36.853626462359 - Nuclear repulsion energy = 8.028455600472 + Total SCF energy = -75.923813216873 + One-electron energy = -120.805895279184 + Two-electron energy = 36.853626462151 + Nuclear repulsion energy = 8.028455600161 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5868 - 2 -1.3016 - 3 -0.6502 - 4 -0.5160 - 5 -0.4948 - 6 0.1198 - 7 0.2771 - 8 0.9134 - 9 1.1149 - 10 1.1589 - 11 1.1674 - 12 1.3713 - 13 1.4247 - 14 2.0483 - 15 2.0527 + 1 -20.5868 + 2 -1.3016 + 3 -0.6502 + 4 -0.5160 + 5 -0.4948 + 6 0.1198 + 7 0.2771 + 8 0.9134 + 9 1.1149 + 10 1.1589 + 11 1.1674 + 12 1.3713 + 13 1.4247 + 14 2.0483 + 15 2.0527 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.301563D+00 - MO Center= -1.3D-01, -7.0D-14, -1.6D-02, r^2= 5.0D-01 + MO Center= -1.3D-01, 5.5D-14, -1.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.483277 1 O s 6 0.466692 1 O s 1 -0.213315 1 O s 16 0.160899 2 H s Vector 3 Occ=2.000000D+00 E=-6.501526D-01 - MO Center= 2.1D-02, -2.4D-14, 8.9D-03, r^2= 8.1D-01 + MO Center= 2.1D-02, 2.3D-14, 8.9D-03, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.444281 1 O px 7 0.279777 1 O px @@ -21927,7 +22807,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.257698 1 O s 9 0.152393 1 O pz Vector 4 Occ=2.000000D+00 E=-5.160380D-01 - MO Center= 2.3D-01, -5.9D-14, -4.7D-02, r^2= 1.0D+00 + MO Center= 2.3D-01, 4.0D-14, -4.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.465850 1 O pz 9 0.366380 1 O pz @@ -21936,13 +22816,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.158386 1 O px Vector 5 Occ=2.000000D+00 E=-4.947799D-01 - MO Center= -2.9D-02, 5.6D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.9D-02, -4.3D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648189 1 O py 8 0.502338 1 O py Vector 6 Occ=0.000000D+00 E= 1.197959D-01 - MO Center= 7.6D-01, 1.9D-14, -5.7D-01, r^2= 1.9D+00 + MO Center= 7.6D-01, -1.5D-14, -5.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.984163 3 H s 6 -0.716246 1 O s @@ -21951,7 +22831,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.237673 1 O px 18 0.192835 3 H s Vector 7 Occ=0.000000D+00 E= 2.770514D-01 - MO Center= -8.8D-01, 1.6D-16, -6.3D-01, r^2= 1.9D+00 + MO Center= -8.8D-01, -3.4D-16, -6.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.751666 2 H s 6 -1.014289 1 O s @@ -21959,7 +22839,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.287023 1 O pz 3 0.278202 1 O px Vector 8 Occ=0.000000D+00 E= 9.133961D-01 - MO Center= 1.1D+00, 1.8D-14, -7.0D-01, r^2= 1.2D+00 + MO Center= 1.1D+00, -1.4D-14, -7.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.294533 3 H s 18 -1.166094 3 H s @@ -21968,7 +22848,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.209782 1 O pz 3 0.172744 1 O px Vector 9 Occ=0.000000D+00 E= 1.114909D+00 - MO Center= 4.6D-02, -4.9D-13, 2.4D-01, r^2= 1.5D+00 + MO Center= 4.6D-02, 3.9D-13, 2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.340304 1 O s 16 0.880368 2 H s @@ -21978,7 +22858,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.272742 1 O dzz 19 -0.202826 3 H s Vector 10 Occ=0.000000D+00 E= 1.158869D+00 - MO Center= -3.8D-01, -3.8D-12, 2.5D-01, r^2= 9.7D-01 + MO Center= -3.8D-01, 3.0D-12, 2.5D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.366967 1 O s 16 -0.842322 2 H s @@ -21988,13 +22868,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.225548 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.167417D+00 - MO Center= -2.1D-02, 3.9D-12, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.1D-02, -3.1D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040639 1 O py 4 -0.956978 1 O py Vector 12 Occ=0.000000D+00 E= 1.371311D+00 - MO Center= -1.4D-01, -2.5D-14, 9.0D-02, r^2= 1.2D+00 + MO Center= -1.4D-01, 2.1D-14, 9.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.309797 1 O px 3 -0.996415 1 O px @@ -22003,7 +22883,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.236700 3 H s Vector 13 Occ=0.000000D+00 E= 1.424747D+00 - MO Center= -1.5D-01, 9.8D-14, -4.1D-01, r^2= 1.3D+00 + MO Center= -1.5D-01, -7.5D-14, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.042491 1 O s 2 -1.288996 1 O s @@ -22013,14 +22893,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.374157 1 O dzz 13 -0.273177 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.048326D+00 - MO Center= -8.7D-03, -8.9D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -8.7D-03, 7.0D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.992882 1 O dzz 10 -0.637133 1 O dxx 13 -0.314733 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.052722D+00 - MO Center= -7.2D-03, -7.1D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -7.2D-03, -1.5D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.527583 1 O dxy 14 0.815211 1 O dyz @@ -22028,13 +22908,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.164276015187 0.000000000000 1.666437862001 - 0.000000000000 9.305897928027 0.000000000000 - 1.666437862001 0.000000000000 6.141621912841 + 3.164276014820 0.000000000000 1.666437861948 + 0.000000000000 9.305897928628 0.000000000000 + 1.666437861948 0.000000000000 6.141621913808 Mulliken analysis of the total density -------------------------------------- @@ -22050,7 +22930,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.069721 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -22073,21 +22953,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8983873985 A.U. + Dipole moment 0.8983873984 A.U. DMX 0.0697214140 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8956778674 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8983873985 A.U. + Total dipole 0.8983873984 A.U. - Dipole moment 2.2834902568 Debye(s) + Dipole moment 2.2834902567 Debye(s) DMX 0.1772154972 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2766032637 DMZEFC 0.0000000000 + DMZ -2.2766032636 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2834902568 DEBYE(S) + Total dipole 2.2834902567 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -22105,8 +22985,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -22120,7 +23000,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 12.5s + Forming initial guess at 23.9s Loading old vectors from job with title : @@ -22128,7 +23008,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 12.6s + Starting SCF solution at 23.9s @@ -22143,55 +23023,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9157496085 9.02D-02 3.47D-02 11.7 - 2 -75.9163578397 7.28D-03 2.49D-03 11.7 - 3 -75.9163655703 1.58D-05 7.00D-06 11.8 - 4 -75.9163655703 8.15D-08 2.96D-08 11.8 + 1 -75.9157496085 9.02D-02 3.47D-02 23.9 + 2 -75.9163578397 7.28D-03 2.49D-03 24.0 + 3 -75.9163655703 1.58D-05 7.00D-06 24.1 + 4 -75.9163655703 8.15D-08 2.96D-08 24.2 Final RHF results ------------------ - Total SCF energy = -75.916365570294 - One-electron energy = -120.331226074530 - Two-electron energy = 36.643180597310 - Nuclear repulsion energy = 7.771679906926 + Total SCF energy = -75.916365570298 + One-electron energy = -120.331226074806 + Two-electron energy = 36.643180597461 + Nuclear repulsion energy = 7.771679907048 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5928 - 2 -1.2886 - 3 -0.6383 - 4 -0.5086 - 5 -0.4941 - 6 0.1102 - 7 0.2682 - 8 0.9145 - 9 1.0993 - 10 1.1405 - 11 1.1671 - 12 1.3616 - 13 1.4170 - 14 2.0538 - 15 2.0586 + 1 -20.5928 + 2 -1.2886 + 3 -0.6383 + 4 -0.5086 + 5 -0.4941 + 6 0.1102 + 7 0.2682 + 8 0.9145 + 9 1.0993 + 10 1.1405 + 11 1.1671 + 12 1.3616 + 13 1.4170 + 14 2.0538 + 15 2.0586 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.288582D+00 - MO Center= -1.3D-01, -7.4D-14, -5.0D-03, r^2= 5.0D-01 + MO Center= -1.3D-01, 5.8D-14, -5.0D-03, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.485931 1 O s 6 0.477553 1 O s 1 -0.214453 1 O s 16 0.150655 2 H s Vector 3 Occ=2.000000D+00 E=-6.383084D-01 - MO Center= -7.8D-03, -2.3D-14, 5.6D-03, r^2= 8.3D-01 + MO Center= -7.8D-03, 2.3D-14, 5.6D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.437293 1 O px 7 0.280791 1 O px @@ -22199,7 +23079,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.251609 1 O s 9 0.162655 1 O pz Vector 4 Occ=2.000000D+00 E=-5.086049D-01 - MO Center= 2.5D-01, -9.5D-14, -6.9D-02, r^2= 1.1D+00 + MO Center= 2.5D-01, 6.7D-14, -6.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.456250 1 O pz 9 0.361203 1 O pz @@ -22208,22 +23088,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.164748 1 O px Vector 5 Occ=2.000000D+00 E=-4.940913D-01 - MO Center= -2.8D-02, 6.1D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.8D-02, -4.7D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649494 1 O py 8 0.500974 1 O py Vector 6 Occ=0.000000D+00 E= 1.101957D-01 - MO Center= 7.6D-01, 1.6D-14, -5.6D-01, r^2= 1.8D+00 + MO Center= 7.6D-01, -1.2D-14, -5.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.953587 3 H s 6 -0.664881 1 O s - 9 0.412141 1 O pz 17 0.316525 2 H s - 7 -0.315459 1 O px 5 0.267326 1 O pz + 9 0.412141 1 O pz 7 -0.315459 1 O px + 17 0.316525 2 H s 5 0.267326 1 O pz 3 -0.239095 1 O px 18 0.199382 3 H s Vector 7 Occ=0.000000D+00 E= 2.682212D-01 - MO Center= -8.8D-01, -3.3D-16, -6.2D-01, r^2= 1.9D+00 + MO Center= -8.8D-01, 1.7D-16, -6.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.681602 2 H s 6 -0.959516 1 O s @@ -22231,7 +23111,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.293149 1 O pz 3 0.285303 1 O px Vector 8 Occ=0.000000D+00 E= 9.144624D-01 - MO Center= 1.2D+00, 1.9D-14, -7.4D-01, r^2= 1.2D+00 + MO Center= 1.2D+00, -1.5D-14, -7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.308039 3 H s 18 -1.172861 3 H s @@ -22241,7 +23121,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.170947 1 O px Vector 9 Occ=0.000000D+00 E= 1.099330D+00 - MO Center= -2.8D-01, -3.6D-14, -7.7D-02, r^2= 1.4D+00 + MO Center= -2.8D-01, 2.7D-14, -7.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.127390 2 H s 6 0.891203 1 O s @@ -22251,7 +23131,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.176387 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.140527D+00 - MO Center= -1.4D-01, -2.3D-12, 5.0D-01, r^2= 1.1D+00 + MO Center= -1.4D-01, 1.8D-12, 5.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.765958 1 O s 2 -0.823516 1 O s @@ -22261,13 +23141,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.174575 3 H s Vector 11 Occ=0.000000D+00 E= 1.167058D+00 - MO Center= -2.2D-02, 1.9D-12, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.2D-02, -1.5D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041301 1 O py 4 -0.956111 1 O py Vector 12 Occ=0.000000D+00 E= 1.361638D+00 - MO Center= -1.2D-01, -1.9D-14, 1.4D-01, r^2= 1.2D+00 + MO Center= -1.2D-01, 1.7D-14, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.342519 1 O px 3 -0.993423 1 O px @@ -22275,7 +23155,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.277277 3 H s 18 -0.234625 3 H s Vector 13 Occ=0.000000D+00 E= 1.417017D+00 - MO Center= -1.2D-01, 1.0D-13, -4.0D-01, r^2= 1.3D+00 + MO Center= -1.2D-01, -8.0D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.873320 1 O s 2 -1.234385 1 O s @@ -22285,14 +23165,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.363158 1 O dzz 13 -0.257024 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.053761D+00 - MO Center= -8.4D-03, -8.6D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -8.4D-03, 6.9D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.989089 1 O dzz 10 -0.647726 1 O dxx 13 -0.304309 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.058642D+00 - MO Center= -7.5D-03, -7.2D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -7.5D-03, -9.4D-16, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.525479 1 O dxy 14 0.819212 1 O dyz @@ -22304,9 +23184,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.354944779011 0.000000000000 1.717570128440 - 0.000000000000 9.863447386687 0.000000000000 - 1.717570128440 0.000000000000 6.508502607676 + 3.354944778209 0.000000000000 1.717570128295 + 0.000000000000 9.863447386377 0.000000000000 + 1.717570128295 0.000000000000 6.508502608169 Mulliken analysis of the total density -------------------------------------- @@ -22322,7 +23202,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.054903 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -22347,19 +23227,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8998405450 A.U. + Dipole moment 0.8998405449 A.U. DMX 0.0549027386 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8981640695 DMZEFC 0.0000000000 + DMZ -0.8981640694 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8998405450 A.U. + Total dipole 0.8998405449 A.U. - Dipole moment 2.2871838147 Debye(s) - DMX 0.1395498967 DMXEFC 0.0000000000 + Dipole moment 2.2871838146 Debye(s) + DMX 0.1395498968 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2829226068 DMZEFC 0.0000000000 + DMZ -2.2829226067 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2871838147 DEBYE(S) + Total dipole 2.2871838146 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -22377,8 +23257,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -22392,7 +23272,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 12.7s + Forming initial guess at 24.2s Loading old vectors from job with title : @@ -22400,7 +23280,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 12.7s + Starting SCF solution at 24.2s @@ -22415,55 +23295,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9057562986 8.47D-02 3.16D-02 11.9 - 2 -75.9063119507 7.06D-03 2.54D-03 11.9 - 3 -75.9063194852 1.56D-05 6.47D-06 11.9 - 4 -75.9063194852 2.75D-08 1.14D-08 12.0 + 1 -75.9057562986 8.47D-02 3.16D-02 24.2 + 2 -75.9063119506 7.06D-03 2.54D-03 24.3 + 3 -75.9063194852 1.56D-05 6.47D-06 24.4 + 4 -75.9063194852 2.75D-08 1.14D-08 24.5 Final RHF results ------------------ - Total SCF energy = -75.906319485198 - One-electron energy = -119.879967347282 - Two-electron energy = 36.442342244067 - Nuclear repulsion energy = 7.531305618017 + Total SCF energy = -75.906319485191 + One-electron energy = -119.879967347158 + Two-electron energy = 36.442342244043 + Nuclear repulsion energy = 7.531305617924 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5987 - 2 -1.2770 - 3 -0.6269 - 4 -0.5013 - 5 -0.4937 - 6 0.1008 - 7 0.2587 - 8 0.9167 - 9 1.0743 - 10 1.1322 - 11 1.1666 - 12 1.3550 - 13 1.4095 - 14 2.0588 - 15 2.0643 + 1 -20.5987 + 2 -1.2770 + 3 -0.6269 + 4 -0.5013 + 5 -0.4937 + 6 0.1008 + 7 0.2587 + 8 0.9167 + 9 1.0743 + 10 1.1322 + 11 1.1666 + 12 1.3550 + 13 1.4095 + 14 2.0588 + 15 2.0643 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.276951D+00 - MO Center= -1.2D-01, -7.8D-14, 6.2D-03, r^2= 5.1D-01 + MO Center= -1.2D-01, 6.1D-14, 6.2D-03, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.488715 1 O s 6 0.487070 1 O s 1 -0.215623 1 O s Vector 3 Occ=2.000000D+00 E=-6.269426D-01 - MO Center= -3.7D-02, -2.2D-14, 1.0D-03, r^2= 8.5D-01 + MO Center= -3.7D-02, 2.3D-14, 1.0D-03, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.430485 1 O px 5 0.282641 1 O pz @@ -22472,7 +23352,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.153186 2 H s Vector 4 Occ=2.000000D+00 E=-5.013211D-01 - MO Center= 2.8D-01, -1.9D-13, -9.1D-02, r^2= 1.1D+00 + MO Center= 2.8D-01, 1.4D-13, -9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.446993 1 O pz 9 0.355897 1 O pz @@ -22481,13 +23361,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.170766 1 O px Vector 5 Occ=2.000000D+00 E=-4.936787D-01 - MO Center= -2.8D-02, 7.3D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.8D-02, -5.7D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650927 1 O py 8 0.499464 1 O py Vector 6 Occ=0.000000D+00 E= 1.007649D-01 - MO Center= 7.7D-01, 1.2D-14, -5.6D-01, r^2= 1.8D+00 + MO Center= 7.7D-01, -9.2D-15, -5.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.924501 3 H s 6 -0.617268 1 O s @@ -22496,7 +23376,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.240090 1 O px 18 0.205277 3 H s Vector 7 Occ=0.000000D+00 E= 2.587454D-01 - MO Center= -8.8D-01, -1.4D-15, -6.2D-01, r^2= 1.9D+00 + MO Center= -8.8D-01, 1.2D-15, -6.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.613343 2 H s 6 -0.905256 1 O s @@ -22504,7 +23384,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.297633 1 O pz 3 0.292462 1 O px Vector 8 Occ=0.000000D+00 E= 9.166546D-01 - MO Center= 1.2D+00, 2.0D-14, -7.7D-01, r^2= 1.2D+00 + MO Center= 1.2D+00, -1.5D-14, -7.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.316524 3 H s 18 -1.179729 3 H s @@ -22514,7 +23394,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.167033 1 O px Vector 9 Occ=0.000000D+00 E= 1.074338D+00 - MO Center= -5.1D-01, 8.2D-14, -2.5D-01, r^2= 1.2D+00 + MO Center= -5.1D-01, -6.9D-14, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.202256 2 H s 17 -0.798941 2 H s @@ -22523,7 +23403,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.236825 1 O pz 13 -0.193414 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.132189D+00 - MO Center= 1.1D-02, -2.3D-12, 6.0D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, 1.8D-12, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.972331 1 O s 2 -0.972230 1 O s @@ -22533,13 +23413,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.189675 2 H s 17 -0.150305 2 H s Vector 11 Occ=0.000000D+00 E= 1.166616D+00 - MO Center= -2.2D-02, 1.7D-12, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.2D-02, -1.3D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042036 1 O py 4 -0.955147 1 O py Vector 12 Occ=0.000000D+00 E= 1.355046D+00 - MO Center= -8.1D-02, -1.4D-14, 1.7D-01, r^2= 1.2D+00 + MO Center= -8.1D-02, 1.3D-14, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.341004 1 O px 3 -0.985052 1 O px @@ -22547,7 +23427,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.245755 3 H s 19 -0.244478 3 H s Vector 13 Occ=0.000000D+00 E= 1.409539D+00 - MO Center= -1.0D-01, 1.1D-13, -3.9D-01, r^2= 1.2D+00 + MO Center= -1.0D-01, -8.6D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.719492 1 O s 2 -1.184414 1 O s @@ -22557,14 +23437,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.352485 1 O dzz 13 -0.245141 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.058834D+00 - MO Center= -8.2D-03, -8.3D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -8.2D-03, 6.6D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.984653 1 O dzz 10 -0.659289 1 O dxx 13 -0.292465 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.064261D+00 - MO Center= -7.9D-03, -7.9D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -7.9D-03, -1.1D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.523925 1 O dxy 14 0.822165 1 O dyz @@ -22572,13 +23452,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.551399385322 0.000000000000 1.768702396366 - 0.000000000000 10.437823828337 0.000000000000 - 1.768702396366 0.000000000000 6.886424443015 + 3.551399384567 0.000000000000 1.768702396259 + 0.000000000000 10.437823828549 0.000000000000 + 1.768702396259 0.000000000000 6.886424443982 Mulliken analysis of the total density -------------------------------------- @@ -22594,7 +23474,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.040482 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -22617,7 +23497,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9003258496 A.U. DMX 0.0404820947 DMXEFC 0.0000000000 @@ -22626,12 +23506,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9003258496 A.U. - Dipole moment 2.2884173454 Debye(s) - DMX 0.1028959989 DMXEFC 0.0000000000 + Dipole moment 2.2884173453 Debye(s) + DMX 0.1028959990 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2861028762 DMZEFC 0.0000000000 + DMZ -2.2861028760 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2884173454 DEBYE(S) + Total dipole 2.2884173453 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -22649,8 +23529,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -22664,7 +23544,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 12.9s + Forming initial guess at 24.5s Loading old vectors from job with title : @@ -22672,7 +23552,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 12.9s + Starting SCF solution at 24.5s @@ -22687,50 +23567,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.9397434078 2.01D+00 7.56D-01 12.0 - 2 -75.1436296368 6.05D-01 2.75D-01 12.0 - 3 -75.1683423720 1.64D-01 7.37D-02 12.0 - 4 -75.1705889318 7.62D-03 2.77D-03 12.1 - 5 -75.1705933720 1.11D-05 4.88D-06 12.1 - 6 -75.1705933720 2.64D-08 1.12D-08 12.1 + 1 -74.9397434078 2.01D+00 7.56D-01 24.5 + 2 -75.1436296367 6.05D-01 2.75D-01 24.6 + 3 -75.1683423720 1.64D-01 7.37D-02 24.6 + 4 -75.1705889317 7.62D-03 2.77D-03 24.6 + 5 -75.1705933720 1.11D-05 4.88D-06 24.7 + 6 -75.1705933720 2.64D-08 1.12D-08 24.8 Final RHF results ------------------ - Total SCF energy = -75.170593372028 - One-electron energy = -129.819966083307 - Two-electron energy = 40.764131184673 - Nuclear repulsion energy = 13.885241526606 + Total SCF energy = -75.170593371981 + One-electron energy = -129.819966083590 + Two-electron energy = 40.764131184774 + Nuclear repulsion energy = 13.885241526835 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5403 - 2 -1.5819 - 3 -0.8707 - 4 -0.6179 - 5 -0.5350 - 6 0.2383 - 7 0.3421 - 8 1.0186 - 9 1.1326 - 10 1.1476 - 11 1.3645 - 12 1.4994 - 13 1.8948 - 14 1.9928 - 15 1.9939 + 1 -20.5403 + 2 -1.5819 + 3 -0.8707 + 4 -0.6179 + 5 -0.5350 + 6 0.2383 + 7 0.3421 + 8 1.0186 + 9 1.1326 + 10 1.1476 + 11 1.3645 + 12 1.4994 + 13 1.8948 + 14 1.9928 + 15 1.9939 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.581909D+00 - MO Center= -1.5D-01, -9.4D-14, -1.2D-01, r^2= 3.5D-01 + MO Center= -1.5D-01, 9.4D-14, -1.2D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.449196 1 O s 16 0.334219 2 H s @@ -22738,7 +23618,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.187858 1 O pz Vector 3 Occ=2.000000D+00 E=-8.707466D-01 - MO Center= 2.3D-01, -8.1D-14, -3.8D-02, r^2= 5.2D-01 + MO Center= 2.3D-01, 5.8D-14, -3.8D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.549243 1 O px 16 -0.284069 2 H s @@ -22746,7 +23626,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.196735 1 O px Vector 4 Occ=2.000000D+00 E=-6.179276D-01 - MO Center= -1.3D-02, 2.2D-13, 2.6D-01, r^2= 5.6D-01 + MO Center= -1.3D-02, -2.5D-13, 2.6D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.585496 1 O pz 9 0.370415 1 O pz @@ -22754,13 +23634,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.159939 3 H s Vector 5 Occ=2.000000D+00 E=-5.350014D-01 - MO Center= -2.4D-02, 6.4D-13, 7.0D-02, r^2= 5.8D-01 + MO Center= -2.4D-02, -6.6D-13, 7.0D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.657490 1 O py 8 0.491323 1 O py Vector 6 Occ=0.000000D+00 E= 2.383140D-01 - MO Center= 4.3D-01, -9.0D-14, -6.3D-01, r^2= 2.4D+00 + MO Center= 4.3D-01, 3.2D-13, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.901718 1 O s 19 -1.332744 3 H s @@ -22768,7 +23648,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.243853 1 O px Vector 7 Occ=0.000000D+00 E= 3.420637D-01 - MO Center= -3.3D-01, 3.1D-15, -5.4D-01, r^2= 2.8D+00 + MO Center= -3.3D-01, -2.1D-15, -5.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.753063 2 H s 19 -1.582002 3 H s @@ -22776,7 +23656,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.233185 1 O px Vector 8 Occ=0.000000D+00 E= 1.018627D+00 - MO Center= 2.8D-01, -9.8D-14, 3.7D-01, r^2= 1.2D+00 + MO Center= 2.8D-01, 5.0D-14, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.275572 1 O px 17 1.153388 2 H s @@ -22786,7 +23666,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.185856 3 H s Vector 9 Occ=0.000000D+00 E= 1.132558D+00 - MO Center= 1.4D-03, -1.3D-13, 9.5D-02, r^2= 1.3D+00 + MO Center= 1.4D-03, 1.2D-13, 9.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.020675 3 H s 9 0.809499 1 O pz @@ -22796,13 +23676,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.219483 1 O dyy 17 -0.205506 2 H s Vector 10 Occ=0.000000D+00 E= 1.147648D+00 - MO Center= -9.4D-03, -2.8D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -9.4D-03, 2.0D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.045800 1 O py 4 -0.949007 1 O py Vector 11 Occ=0.000000D+00 E= 1.364453D+00 - MO Center= 2.8D-01, 8.9D-14, -9.0D-02, r^2= 1.3D+00 + MO Center= 2.8D-01, -6.5D-14, -9.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.528567 1 O px 19 -1.438261 3 H s @@ -22812,7 +23692,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.316276 1 O pz Vector 12 Occ=0.000000D+00 E= 1.499429D+00 - MO Center= -1.6D-01, 3.0D-14, -2.3D-01, r^2= 1.6D+00 + MO Center= -1.6D-01, -3.1D-14, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.212499 1 O s 17 -2.178169 2 H s @@ -22822,7 +23702,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.362752 3 H s 7 -0.350118 1 O px Vector 13 Occ=0.000000D+00 E= 1.894804D+00 - MO Center= -2.0D-01, 1.2D-13, 5.8D-04, r^2= 7.4D-01 + MO Center= -2.0D-01, -9.2D-14, 5.8D-04, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.614333 1 O s 17 -1.199179 2 H s @@ -22832,13 +23712,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.399856 1 O px 16 0.263050 2 H s Vector 14 Occ=0.000000D+00 E= 1.992782D+00 - MO Center= -1.7D-02, 6.0D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= -1.7D-02, -6.7D-14, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.716247 1 O dxy 14 0.224138 1 O dyz Vector 15 Occ=0.000000D+00 E= 1.993894D+00 - MO Center= -1.5D-02, -1.9D-13, 1.2D-01, r^2= 6.2D-01 + MO Center= -1.5D-02, 1.7D-13, 1.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.931228 1 O dzz 13 -0.612561 1 O dyy @@ -22853,9 +23733,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.178805263937 0.000000000000 0.847607976965 - 0.000000000000 3.490898642077 0.000000000000 - 0.847607976965 0.000000000000 2.312093378140 + 1.178805264349 0.000000000000 0.847607976975 + 0.000000000000 3.490898641913 0.000000000000 + 0.847607976975 0.000000000000 2.312093377564 Mulliken analysis of the total density -------------------------------------- @@ -22871,7 +23751,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.184370 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -22881,7 +23761,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.262063 0.000000 -0.792331 2 0 2 0 -4.862360 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.242278 0.000000 1.068952 NWChem Property Module @@ -22896,19 +23776,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7640165408 A.U. + Dipole moment 0.7640165409 A.U. DMX 0.1843695117 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7414372245 DMZEFC 0.0000000000 + DMZ -0.7414372246 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7640165408 A.U. + Total dipole 0.7640165409 A.U. - Dipole moment 1.9419510224 Debye(s) - DMX 0.4686240973 DMXEFC 0.0000000000 + Dipole moment 1.9419510227 Debye(s) + DMX 0.4686240972 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8845596910 DMZEFC 0.0000000000 + DMZ -1.8845596913 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9419510224 DEBYE(S) + Total dipole 1.9419510227 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -22926,8 +23806,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -22941,7 +23821,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 13.0s + Forming initial guess at 24.9s Loading old vectors from job with title : @@ -22949,7 +23829,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 13.0s + Starting SCF solution at 24.9s @@ -22964,48 +23844,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.3794003887 1.84D-01 6.60D-02 12.2 - 2 -75.3810393615 8.02D-03 3.41D-03 12.2 - 3 -75.3810455394 5.64D-05 2.57D-05 12.2 - 4 -75.3810455396 2.08D-08 8.82D-09 12.3 + 1 -75.3794003888 1.84D-01 6.60D-02 24.9 + 2 -75.3810393616 8.02D-03 3.41D-03 24.9 + 3 -75.3810455395 5.64D-05 2.57D-05 25.0 + 4 -75.3810455397 2.08D-08 8.82D-09 25.1 Final RHF results ------------------ - Total SCF energy = -75.381045539606 - One-electron energy = -128.832915367039 - Two-electron energy = 40.341347332443 - Nuclear repulsion energy = 13.110522494989 + Total SCF energy = -75.381045539733 + One-electron energy = -128.832915366456 + Two-electron energy = 40.341347332175 + Nuclear repulsion energy = 13.110522494547 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5338 - 2 -1.5535 - 3 -0.8483 - 4 -0.6103 - 5 -0.5292 - 6 0.2330 - 7 0.3393 - 8 1.0204 - 9 1.1181 - 10 1.1525 - 11 1.3448 - 12 1.4908 - 13 1.8641 - 14 1.9906 - 15 1.9936 + 1 -20.5338 + 2 -1.5535 + 3 -0.8483 + 4 -0.6103 + 5 -0.5292 + 6 0.2330 + 7 0.3393 + 8 1.0204 + 9 1.1181 + 10 1.1525 + 11 1.3448 + 12 1.4908 + 13 1.8641 + 14 1.9906 + 15 1.9936 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.553549D+00 - MO Center= -1.5D-01, -9.6D-14, -1.1D-01, r^2= 3.7D-01 + MO Center= -1.5D-01, 9.6D-14, -1.1D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.455351 1 O s 16 0.316085 2 H s @@ -23013,15 +23893,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.178077 1 O pz Vector 3 Occ=2.000000D+00 E=-8.483116D-01 - MO Center= 2.3D-01, -8.1D-14, -3.7D-02, r^2= 5.4D-01 + MO Center= 2.3D-01, 6.1D-14, -3.7D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.540127 1 O px 16 -0.277922 2 H s - 18 0.236496 3 H s 6 0.236447 1 O s + 6 0.236447 1 O s 18 0.236496 3 H s 7 0.210770 1 O px Vector 4 Occ=2.000000D+00 E=-6.102685D-01 - MO Center= -5.9D-03, 2.2D-13, 2.4D-01, r^2= 5.9D-01 + MO Center= -5.9D-03, -2.6D-13, 2.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.578881 1 O pz 9 0.376717 1 O pz @@ -23029,13 +23909,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.164062 3 H s Vector 5 Occ=2.000000D+00 E=-5.291633D-01 - MO Center= -2.5D-02, 6.5D-13, 7.3D-02, r^2= 5.8D-01 + MO Center= -2.5D-02, -6.4D-13, 7.3D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.653500 1 O py 8 0.495757 1 O py Vector 6 Occ=0.000000D+00 E= 2.330225D-01 - MO Center= 4.6D-01, -7.4D-14, -6.3D-01, r^2= 2.3D+00 + MO Center= 4.6D-01, 2.9D-13, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.793760 1 O s 19 -1.325873 3 H s @@ -23043,7 +23923,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.256561 1 O px Vector 7 Occ=0.000000D+00 E= 3.393054D-01 - MO Center= -3.9D-01, 1.5D-15, -5.6D-01, r^2= 2.7D+00 + MO Center= -3.9D-01, 2.9D-15, -5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.643622 2 H s 19 -1.447589 3 H s @@ -23051,7 +23931,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.236418 1 O px Vector 8 Occ=0.000000D+00 E= 1.020367D+00 - MO Center= 3.3D-01, -9.7D-14, 3.1D-01, r^2= 1.2D+00 + MO Center= 3.3D-01, 4.1D-14, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.242375 1 O px 17 0.962600 2 H s @@ -23061,7 +23941,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.155486 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.118077D+00 - MO Center= 8.8D-02, -1.8D-13, 9.0D-02, r^2= 1.4D+00 + MO Center= 8.8D-02, 1.6D-13, 9.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.958078 3 H s 9 0.865630 1 O pz @@ -23071,13 +23951,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.236228 1 O dyy 15 -0.202146 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.152526D+00 - MO Center= -1.0D-02, -2.5D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.0D-02, 1.9D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043758 1 O py 4 -0.951995 1 O py Vector 11 Occ=0.000000D+00 E= 1.344847D+00 - MO Center= 1.8D-01, 7.3D-14, -2.1D-02, r^2= 1.4D+00 + MO Center= 1.8D-01, -4.9D-14, -2.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.585551 1 O px 19 -1.315276 3 H s @@ -23087,7 +23967,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.312939 1 O pz 2 -0.218600 1 O s Vector 12 Occ=0.000000D+00 E= 1.490836D+00 - MO Center= -1.4D-01, 4.0D-14, -2.5D-01, r^2= 1.6D+00 + MO Center= -1.4D-01, -3.9D-14, -2.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.014695 1 O s 17 -2.013144 2 H s @@ -23097,7 +23977,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.362720 3 H s 7 -0.306025 1 O px Vector 13 Occ=0.000000D+00 E= 1.864094D+00 - MO Center= -2.4D-01, 1.2D-13, -3.1D-02, r^2= 7.4D-01 + MO Center= -2.4D-01, -9.8D-14, -3.1D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.589877 1 O s 17 -1.208900 2 H s @@ -23107,7 +23987,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.368709 2 H s 15 -0.314817 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.990572D+00 - MO Center= -1.2D-02, -1.9D-13, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.2D-02, 1.2D-13, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.967573 1 O dzz 13 -0.538442 1 O dyy @@ -23115,7 +23995,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.156691 2 H s Vector 15 Occ=0.000000D+00 E= 1.993571D+00 - MO Center= -1.4D-02, 3.1D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.4D-02, -8.9D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.695180 1 O dxy 14 0.349592 1 O dyz @@ -23127,9 +24007,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.294258075359 0.000000000000 0.890873726018 - 0.000000000000 3.829697321868 0.000000000000 - 0.890873726018 0.000000000000 2.535439246509 + 1.294258075835 0.000000000000 0.890873726061 + 0.000000000000 3.829697322014 0.000000000000 + 0.890873726061 0.000000000000 2.535439246179 Mulliken analysis of the total density -------------------------------------- @@ -23145,7 +24025,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.180532 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -23155,7 +24035,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.282990 0.000000 -0.834063 2 0 2 0 -4.932395 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.279424 0.000000 1.170391 NWChem Property Module @@ -23170,19 +24050,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7802308469 A.U. + Dipole moment 0.7802308470 A.U. DMX 0.1805320242 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7590575490 DMZEFC 0.0000000000 + DMZ -0.7590575491 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7802308469 A.U. + Total dipole 0.7802308470 A.U. - Dipole moment 1.9831639891 Debye(s) + Dipole moment 1.9831639893 Debye(s) DMX 0.4588701032 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9293464272 DMZEFC 0.0000000000 + DMZ -1.9293464274 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9831639891 DEBYE(S) + Total dipole 1.9831639893 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -23200,8 +24080,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -23215,7 +24095,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 13.2s + Forming initial guess at 25.2s Loading old vectors from job with title : @@ -23223,7 +24103,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 13.2s + Starting SCF solution at 25.2s @@ -23238,48 +24118,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.5398280384 1.78D-01 6.80D-02 12.3 - 2 -75.5413938826 8.17D-03 3.44D-03 12.3 - 3 -75.5414003750 2.57D-05 9.30D-06 12.4 - 4 -75.5414003751 7.34D-08 5.26D-08 12.4 + 1 -75.5398280383 1.78D-01 6.80D-02 25.2 + 2 -75.5413938824 8.17D-03 3.44D-03 25.2 + 3 -75.5414003749 2.57D-05 9.30D-06 25.3 + 4 -75.5414003750 7.34D-08 5.26D-08 25.4 Final RHF results ------------------ - Total SCF energy = -75.541400375087 - One-electron energy = -127.906501395153 - Two-electron energy = 39.943266720325 - Nuclear repulsion energy = 12.421834299741 + Total SCF energy = -75.541400374950 + One-electron energy = -127.906501396099 + Two-electron energy = 39.943266720716 + Nuclear repulsion energy = 12.421834300432 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5317 - 2 -1.5250 - 3 -0.8267 - 4 -0.6027 - 5 -0.5239 - 6 0.2271 - 7 0.3363 - 8 1.0172 - 9 1.1074 - 10 1.1565 - 11 1.3295 - 12 1.4824 - 13 1.8254 - 14 1.9903 - 15 1.9953 + 1 -20.5317 + 2 -1.5250 + 3 -0.8267 + 4 -0.6027 + 5 -0.5239 + 6 0.2271 + 7 0.3363 + 8 1.0172 + 9 1.1074 + 10 1.1565 + 11 1.3295 + 12 1.4824 + 13 1.8254 + 14 1.9903 + 15 1.9953 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.524996D+00 - MO Center= -1.6D-01, -9.9D-14, -1.1D-01, r^2= 3.8D-01 + MO Center= -1.6D-01, 9.7D-14, -1.1D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.460145 1 O s 16 0.298006 2 H s @@ -23287,7 +24167,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.168233 1 O pz Vector 3 Occ=2.000000D+00 E=-8.266712D-01 - MO Center= 2.2D-01, -8.1D-14, -3.5D-02, r^2= 5.6D-01 + MO Center= 2.2D-01, 6.3D-14, -3.5D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.531743 1 O px 16 -0.272606 2 H s @@ -23295,7 +24175,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.223808 1 O px Vector 4 Occ=2.000000D+00 E=-6.027402D-01 - MO Center= 2.6D-03, 2.1D-13, 2.2D-01, r^2= 6.1D-01 + MO Center= 2.6D-03, -2.7D-13, 2.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.572181 1 O pz 9 0.382022 1 O pz @@ -23303,13 +24183,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.168353 3 H s Vector 5 Occ=2.000000D+00 E=-5.238737D-01 - MO Center= -2.5D-02, 6.6D-13, 7.6D-02, r^2= 5.9D-01 + MO Center= -2.5D-02, -6.3D-13, 7.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650286 1 O py 8 0.499330 1 O py Vector 6 Occ=0.000000D+00 E= 2.270750D-01 - MO Center= 5.0D-01, -6.0D-14, -6.3D-01, r^2= 2.3D+00 + MO Center= 5.0D-01, 2.7D-13, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.686603 1 O s 19 -1.316066 3 H s @@ -23317,7 +24197,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.268936 1 O px Vector 7 Occ=0.000000D+00 E= 3.362601D-01 - MO Center= -4.5D-01, 1.5D-16, -5.7D-01, r^2= 2.7D+00 + MO Center= -4.5D-01, 8.4D-15, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.543609 2 H s 19 -1.320357 3 H s @@ -23325,7 +24205,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.239760 1 O px Vector 8 Occ=0.000000D+00 E= 1.017185D+00 - MO Center= 3.9D-01, -7.6D-14, 2.1D-01, r^2= 1.2D+00 + MO Center= 3.9D-01, 2.4D-14, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.139134 1 O px 18 -0.792132 3 H s @@ -23335,7 +24215,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.150503 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.107390D+00 - MO Center= 1.6D-01, -2.5D-13, 1.4D-01, r^2= 1.4D+00 + MO Center= 1.6D-01, 2.1D-13, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.934363 1 O pz 18 0.834046 3 H s @@ -23345,13 +24225,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.251762 2 H s 13 -0.248688 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.156486D+00 - MO Center= -1.1D-02, -2.2D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, 1.6D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042093 1 O py 4 -0.954430 1 O py Vector 11 Occ=0.000000D+00 E= 1.329502D+00 - MO Center= 8.4D-02, 5.8D-14, 4.5D-02, r^2= 1.4D+00 + MO Center= 8.4D-02, -3.3D-14, 4.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.608757 1 O px 17 1.211630 2 H s @@ -23361,34 +24241,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.257419 3 H s Vector 12 Occ=0.000000D+00 E= 1.482439D+00 - MO Center= -1.1D-01, 5.0D-14, -2.8D-01, r^2= 1.6D+00 + MO Center= -1.1D-01, -4.8D-14, -2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.811581 1 O s 17 -1.855222 2 H s 2 -1.574582 1 O s 9 -0.970636 1 O pz 10 -0.701195 1 O dxx 19 -0.481067 3 H s - 16 -0.427764 2 H s 15 -0.425732 1 O dzz + 15 -0.425732 1 O dzz 16 -0.427764 2 H s 18 -0.365717 3 H s 13 -0.296437 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.825362D+00 - MO Center= -2.7D-01, 1.2D-13, -6.2D-02, r^2= 7.4D-01 + MO Center= -2.7D-01, -9.5D-14, -6.2D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.541735 1 O s 17 -1.209258 2 H s - 12 0.824840 1 O dxz 2 -0.824377 1 O s + 2 -0.824377 1 O s 12 0.824840 1 O dxz 7 -0.576650 1 O px 13 -0.539165 1 O dyy 3 0.522366 1 O px 16 0.473273 2 H s 10 0.362196 1 O dxx 5 0.285339 1 O pz Vector 14 Occ=0.000000D+00 E= 1.990252D+00 - MO Center= -1.1D-02, -1.9D-13, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.1D-02, 1.4D-13, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.986808 1 O dzz 10 -0.500241 1 O dxx 13 -0.482200 1 O dyy Vector 15 Occ=0.000000D+00 E= 1.995293D+00 - MO Center= -1.1D-02, 2.3D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.1D-02, -1.7D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.671950 1 O dxy 14 0.448002 1 O dyz @@ -23400,9 +24280,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.415496729268 0.000000000000 0.934139476558 - 0.000000000000 4.185322984649 0.000000000000 - 0.934139476558 0.000000000000 2.769826255381 + 1.415496729494 0.000000000000 0.934139476524 + 0.000000000000 4.185322984205 0.000000000000 + 0.934139476524 0.000000000000 2.769826254711 Mulliken analysis of the total density -------------------------------------- @@ -23418,7 +24298,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.175523 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -23428,7 +24308,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.303383 0.000000 -0.875796 2 0 2 0 -5.000027 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.311972 0.000000 1.277252 NWChem Property Module @@ -23450,12 +24330,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7959527003 A.U. - Dipole moment 2.0231252564 Debye(s) + Dipole moment 2.0231252566 Debye(s) DMX 0.4461382129 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9733211847 DMZEFC 0.0000000000 + DMZ -1.9733211849 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0231252564 DEBYE(S) + Total dipole 2.0231252566 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -23473,8 +24353,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -23488,7 +24368,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 13.3s + Forming initial guess at 25.5s Loading old vectors from job with title : @@ -23496,7 +24376,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 13.3s + Starting SCF solution at 25.5s @@ -23511,48 +24391,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.6614050717 1.71D-01 6.85D-02 12.4 - 2 -75.6628889062 8.27D-03 3.47D-03 12.5 - 3 -75.6628956995 2.87D-05 1.11D-05 12.5 - 4 -75.6628956995 9.16D-08 6.43D-08 12.5 + 1 -75.6614050717 1.71D-01 6.85D-02 25.5 + 2 -75.6628889062 8.27D-03 3.47D-03 25.5 + 3 -75.6628956994 2.87D-05 1.11D-05 25.6 + 4 -75.6628956995 9.16D-08 6.43D-08 25.7 Final RHF results ------------------ - Total SCF energy = -75.662895699518 - One-electron energy = -127.036686020091 - Two-electron energy = 39.568658122021 - Nuclear repulsion energy = 11.805132198551 + Total SCF energy = -75.662895699508 + One-electron energy = -127.036686020228 + Two-electron energy = 39.568658122066 + Nuclear repulsion energy = 11.805132198653 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5326 - 2 -1.4969 - 3 -0.8059 - 4 -0.5953 - 5 -0.5191 - 6 0.2205 - 7 0.3329 - 8 1.0085 - 9 1.1024 - 10 1.1597 - 11 1.3170 - 12 1.4745 - 13 1.7790 - 14 1.9922 - 15 1.9980 + 1 -20.5326 + 2 -1.4969 + 3 -0.8059 + 4 -0.5953 + 5 -0.5191 + 6 0.2205 + 7 0.3329 + 8 1.0085 + 9 1.1024 + 10 1.1597 + 11 1.3170 + 12 1.4745 + 13 1.7790 + 14 1.9922 + 15 1.9980 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.496882D+00 - MO Center= -1.6D-01, -1.0D-13, -1.0D-01, r^2= 4.0D-01 + MO Center= -1.6D-01, 9.9D-14, -1.0D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.463784 1 O s 6 0.284339 1 O s @@ -23560,7 +24440,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.158315 1 O pz Vector 3 Occ=2.000000D+00 E=-8.058735D-01 - MO Center= 2.1D-01, -7.9D-14, -3.3D-02, r^2= 5.9D-01 + MO Center= 2.1D-01, 6.4D-14, -3.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.523838 1 O px 16 -0.268172 2 H s @@ -23568,7 +24448,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.219918 3 H s Vector 4 Occ=2.000000D+00 E=-5.952764D-01 - MO Center= 1.3D-02, 2.1D-13, 2.0D-01, r^2= 6.4D-01 + MO Center= 1.3D-02, -2.8D-13, 2.0D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.565247 1 O pz 9 0.386260 1 O pz @@ -23576,13 +24456,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.164837 1 O s Vector 5 Occ=2.000000D+00 E=-5.190724D-01 - MO Center= -2.6D-02, 6.8D-13, 7.9D-02, r^2= 5.9D-01 + MO Center= -2.6D-02, -6.1D-13, 7.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647767 1 O py 8 0.502141 1 O py Vector 6 Occ=0.000000D+00 E= 2.204619D-01 - MO Center= 5.4D-01, -4.8D-14, -6.3D-01, r^2= 2.3D+00 + MO Center= 5.4D-01, 2.4D-13, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.581266 1 O s 19 -1.302246 3 H s @@ -23591,7 +24471,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.159726 1 O px Vector 7 Occ=0.000000D+00 E= 3.328858D-01 - MO Center= -5.1D-01, -8.9D-16, -5.9D-01, r^2= 2.6D+00 + MO Center= -5.1D-01, 1.4D-14, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.450284 2 H s 6 -1.256917 1 O s @@ -23599,7 +24479,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.243226 1 O px Vector 8 Occ=0.000000D+00 E= 1.008534D+00 - MO Center= 4.6D-01, -4.5D-14, 6.1D-02, r^2= 1.2D+00 + MO Center= 4.6D-01, 4.3D-15, 6.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.966414 1 O px 18 -0.939785 3 H s @@ -23609,7 +24489,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.176920 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.102402D+00 - MO Center= 2.2D-01, -3.4D-13, 2.3D-01, r^2= 1.4D+00 + MO Center= 2.2D-01, 2.7D-13, 2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.982269 1 O pz 18 0.670961 3 H s @@ -23619,13 +24499,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.352980 2 H s 13 -0.255891 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.159659D+00 - MO Center= -1.2D-02, -1.7D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.2D-02, 1.2D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040768 1 O py 4 -0.956364 1 O py Vector 11 Occ=0.000000D+00 E= 1.316984D+00 - MO Center= -3.4D-03, 4.5D-14, 1.0D-01, r^2= 1.4D+00 + MO Center= -3.4D-03, -1.8D-14, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.606395 1 O px 17 1.153633 2 H s @@ -23635,7 +24515,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.202634 3 H s Vector 12 Occ=0.000000D+00 E= 1.474450D+00 - MO Center= -8.7D-02, 5.9D-14, -2.9D-01, r^2= 1.5D+00 + MO Center= -8.7D-02, -5.4D-14, -2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.600837 1 O s 17 -1.700847 2 H s @@ -23645,7 +24525,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.370740 3 H s 13 -0.286270 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.779027D+00 - MO Center= -3.1D-01, 1.1D-13, -9.5D-02, r^2= 7.4D-01 + MO Center= -3.1D-01, -8.9D-14, -9.5D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.493629 1 O s 17 -1.213497 2 H s @@ -23655,14 +24535,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.320995 1 O pz 10 0.280746 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.992224D+00 - MO Center= -1.1D-02, -1.9D-13, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.1D-02, 1.4D-13, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.996730 1 O dzz 10 -0.530401 1 O dxx 13 -0.442420 1 O dyy 6 -0.180153 1 O s Vector 15 Occ=0.000000D+00 E= 1.998025D+00 - MO Center= -9.3D-03, 1.5D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -9.3D-03, -1.8D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.649904 1 O dxy 14 0.523733 1 O dyz @@ -23674,9 +24554,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.542521225662 0.000000000000 0.977405228584 - 0.000000000000 4.557775630420 0.000000000000 - 0.977405228584 0.000000000000 3.015254404758 + 1.542521225946 0.000000000000 0.977405228584 + 0.000000000000 4.557775630303 0.000000000000 + 0.977405228584 0.000000000000 3.015254404357 Mulliken analysis of the total density -------------------------------------- @@ -23692,7 +24572,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.169193 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -23702,7 +24582,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.322731 0.000000 -0.917528 2 0 2 0 -5.065480 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.340027 0.000000 1.389535 NWChem Property Module @@ -23717,19 +24597,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8110690785 A.U. + Dipole moment 0.8110690786 A.U. DMX 0.1691925256 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.7932256548 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8110690785 A.U. + Total dipole 0.8110690786 A.U. - Dipole moment 2.0615475479 Debye(s) + Dipole moment 2.0615475480 Debye(s) DMX 0.4300477548 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0161937458 DMZEFC 0.0000000000 + DMZ -2.0161937459 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0615475479 DEBYE(S) + Total dipole 2.0615475480 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -23747,8 +24627,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -23762,7 +24642,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 13.5s + Forming initial guess at 25.8s Loading old vectors from job with title : @@ -23770,7 +24650,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 13.5s + Starting SCF solution at 25.8s @@ -23785,55 +24665,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7526868160 1.63D-01 6.75D-02 12.6 - 2 -75.7540793780 8.33D-03 3.47D-03 12.6 - 3 -75.7540864491 3.11D-05 1.27D-05 12.6 - 4 -75.7540864492 2.39D-08 1.23D-08 12.7 + 1 -75.7526868160 1.63D-01 6.75D-02 25.7 + 2 -75.7540793780 8.33D-03 3.47D-03 25.8 + 3 -75.7540864492 3.11D-05 1.27D-05 25.9 + 4 -75.7540864492 2.39D-08 1.23D-08 26.0 Final RHF results ------------------ - Total SCF energy = -75.754086449171 - One-electron energy = -126.219527136785 - Two-electron energy = 39.216105131506 - Nuclear repulsion energy = 11.249335556109 + Total SCF energy = -75.754086449234 + One-electron energy = -126.219527136212 + Two-electron energy = 39.216105131247 + Nuclear repulsion energy = 11.249335555731 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5355 - 2 -1.4697 - 3 -0.7859 - 4 -0.5878 - 5 -0.5147 - 6 0.2132 - 7 0.3291 - 8 0.9959 - 9 1.1025 - 10 1.1622 - 11 1.3061 - 12 1.4670 - 13 1.7262 - 14 1.9959 - 15 2.0018 + 1 -20.5355 + 2 -1.4697 + 3 -0.7859 + 4 -0.5878 + 5 -0.5147 + 6 0.2132 + 7 0.3291 + 8 0.9959 + 9 1.1025 + 10 1.1622 + 11 1.3061 + 12 1.4670 + 13 1.7262 + 14 1.9959 + 15 2.0018 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.469661D+00 - MO Center= -1.5D-01, -4.5D-15, -9.6D-02, r^2= 4.1D-01 + MO Center= -1.5D-01, 1.0D-13, -9.6D-02, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466527 1 O s 6 0.312008 1 O s 16 0.263483 2 H s 1 -0.210285 1 O s Vector 3 Occ=2.000000D+00 E=-7.859371D-01 - MO Center= 2.0D-01, -4.1D-14, -3.0D-02, r^2= 6.2D-01 + MO Center= 2.0D-01, 6.4D-14, -3.0D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.516217 1 O px 16 -0.264673 2 H s @@ -23841,7 +24721,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.211178 3 H s Vector 4 Occ=2.000000D+00 E=-5.878313D-01 - MO Center= 2.4D-02, 2.4D-13, 1.8D-01, r^2= 6.7D-01 + MO Center= 2.4D-02, -2.9D-13, 1.8D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557981 1 O pz 9 0.389370 1 O pz @@ -23849,13 +24729,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.161331 1 O s Vector 5 Occ=2.000000D+00 E=-5.147190D-01 - MO Center= -2.6D-02, -9.8D-14, 8.3D-02, r^2= 5.9D-01 + MO Center= -2.6D-02, -6.0D-13, 8.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645872 1 O py 8 0.504270 1 O py Vector 6 Occ=0.000000D+00 E= 2.132010D-01 - MO Center= 5.7D-01, 2.0D-14, -6.3D-01, r^2= 2.2D+00 + MO Center= 5.7D-01, 2.2D-13, -6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.478788 1 O s 19 -1.284016 3 H s @@ -23864,7 +24744,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.169292 1 O px Vector 7 Occ=0.000000D+00 E= 3.291395D-01 - MO Center= -5.7D-01, 2.1D-14, -6.0D-01, r^2= 2.5D+00 + MO Center= -5.7D-01, 1.9D-14, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.361761 2 H s 6 -1.239500 1 O s @@ -23872,7 +24752,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.246881 1 O px Vector 8 Occ=0.000000D+00 E= 9.959346D-01 - MO Center= 5.3D-01, -1.2D-14, -7.9D-02, r^2= 1.2D+00 + MO Center= 5.3D-01, -7.4D-15, -7.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.032918 3 H s 7 -0.770750 1 O px @@ -23882,23 +24762,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.210555 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.102459D+00 - MO Center= 2.5D-01, -2.4D-13, 3.2D-01, r^2= 1.4D+00 + MO Center= 2.5D-01, 3.3D-13, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.993260 1 O pz 6 0.685003 1 O s 2 -0.642691 1 O s 19 -0.605624 3 H s - 7 0.571313 1 O px 5 -0.570740 1 O pz + 5 -0.570740 1 O pz 7 0.571313 1 O px 18 0.517553 3 H s 16 0.467060 2 H s 17 0.357737 2 H s 15 -0.262638 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.162159D+00 - MO Center= -1.3D-02, 1.2D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.3D-02, 8.0D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039748 1 O py 4 -0.957844 1 O py Vector 11 Occ=0.000000D+00 E= 1.306054D+00 - MO Center= -7.7D-02, 5.2D-14, 1.5D-01, r^2= 1.3D+00 + MO Center= -7.7D-02, -6.9D-15, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.584762 1 O px 17 1.079158 2 H s @@ -23908,7 +24788,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.161600 3 H s Vector 12 Occ=0.000000D+00 E= 1.466955D+00 - MO Center= -6.0D-02, 1.6D-13, -3.1D-01, r^2= 1.5D+00 + MO Center= -6.0D-02, -6.0D-14, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.380040 1 O s 17 -1.547224 2 H s @@ -23918,7 +24798,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.377342 3 H s 13 -0.274423 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.726241D+00 - MO Center= -3.6D-01, 9.7D-14, -1.3D-01, r^2= 7.5D-01 + MO Center= -3.6D-01, -7.9D-14, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.465417 1 O s 17 -1.230468 2 H s @@ -23928,14 +24808,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.347126 1 O pz 10 0.204208 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.995896D+00 - MO Center= -1.0D-02, -1.9D-13, 1.5D-01, r^2= 6.2D-01 + MO Center= -1.0D-02, 1.4D-13, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001945 1 O dzz 10 -0.549816 1 O dxx 13 -0.414884 1 O dyy 6 -0.219102 1 O s Vector 15 Occ=0.000000D+00 E= 2.001756D+00 - MO Center= -7.7D-03, -8.2D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -7.7D-03, -1.9D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.630482 1 O dxy 14 0.581701 1 O dyz @@ -23947,9 +24827,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.675331564543 0.000000000000 1.020670982097 - 0.000000000000 4.947055259181 0.000000000000 - 1.020670982097 0.000000000000 3.271723694639 + 1.675331564887 0.000000000000 1.020670982130 + 0.000000000000 4.947055259422 0.000000000000 + 1.020670982130 0.000000000000 3.271723694534 Mulliken analysis of the total density -------------------------------------- @@ -23965,7 +24845,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.161527 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -23975,7 +24855,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.340616 0.000000 -0.959261 2 0 2 0 -5.128889 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.363714 0.000000 1.507240 NWChem Property Module @@ -23993,16 +24873,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8254283722 A.U. DMX 0.1615266300 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8094696692 DMZEFC 0.0000000000 + DMZ -0.8094696693 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8254283722 A.U. - Dipole moment 2.0980455077 Debye(s) + Dipole moment 2.0980455078 Debye(s) DMX 0.4105628446 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0574822242 DMZEFC 0.0000000000 + DMZ -2.0574822244 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0980455077 DEBYE(S) + Total dipole 2.0980455078 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -24020,8 +24900,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -24035,7 +24915,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 13.6s + Forming initial guess at 26.1s Loading old vectors from job with title : @@ -24043,7 +24923,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 13.6s + Starting SCF solution at 26.1s @@ -24058,55 +24938,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8202326333 1.54D-01 6.52D-02 12.7 - 2 -75.8215276405 8.35D-03 3.47D-03 12.8 - 3 -75.8215349973 3.34D-05 1.40D-05 12.8 - 4 -75.8215349974 2.84D-08 1.51D-08 12.8 + 1 -75.8202326333 1.54D-01 6.52D-02 26.0 + 2 -75.8215276404 8.35D-03 3.47D-03 26.1 + 3 -75.8215349973 3.34D-05 1.40D-05 26.2 + 4 -75.8215349974 2.84D-08 1.51D-08 26.3 Final RHF results ------------------ - Total SCF energy = -75.821534997426 - One-electron energy = -125.451203695553 - Two-electron energy = 38.884094110817 - Nuclear repulsion energy = 10.745574587311 + Total SCF energy = -75.821534997375 + One-electron energy = -125.451203696253 + Two-electron energy = 38.884094111111 + Nuclear repulsion energy = 10.745574587767 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5398 - 2 -1.4437 - 3 -0.7669 - 4 -0.5804 - 5 -0.5108 - 6 0.2053 - 7 0.3250 - 8 0.9818 - 9 1.1056 - 10 1.1641 - 11 1.2957 - 12 1.4599 - 13 1.6691 - 14 2.0008 - 15 2.0064 + 1 -20.5398 + 2 -1.4437 + 3 -0.7669 + 4 -0.5804 + 5 -0.5108 + 6 0.2053 + 7 0.3250 + 8 0.9818 + 9 1.1056 + 10 1.1641 + 11 1.2957 + 12 1.4599 + 13 1.6691 + 14 2.0008 + 15 2.0064 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.443651D+00 - MO Center= -1.5D-01, -4.4D-15, -8.9D-02, r^2= 4.2D-01 + MO Center= -1.5D-01, 1.0D-13, -8.9D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468646 1 O s 6 0.337898 1 O s 16 0.247478 2 H s 1 -0.209384 1 O s Vector 3 Occ=2.000000D+00 E=-7.668628D-01 - MO Center= 1.9D-01, -3.6D-14, -2.7D-02, r^2= 6.4D-01 + MO Center= 1.9D-01, 6.4D-14, -2.7D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508749 1 O px 16 -0.262107 2 H s @@ -24114,7 +24994,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.202176 3 H s 5 0.152641 1 O pz Vector 4 Occ=2.000000D+00 E=-5.803772D-01 - MO Center= 3.8D-02, 2.4D-13, 1.6D-01, r^2= 7.0D-01 + MO Center= 3.8D-02, -3.0D-13, 1.6D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.550329 1 O pz 9 0.391321 1 O pz @@ -24122,13 +25002,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.157930 1 O s Vector 5 Occ=2.000000D+00 E=-5.107893D-01 - MO Center= -2.6D-02, -9.3D-14, 8.6D-02, r^2= 6.0D-01 + MO Center= -2.6D-02, -5.9D-13, 8.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644538 1 O py 8 0.505792 1 O py Vector 6 Occ=0.000000D+00 E= 2.053346D-01 - MO Center= 6.0D-01, 1.8D-14, -6.2D-01, r^2= 2.2D+00 + MO Center= 6.0D-01, 1.9D-13, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.380074 1 O s 19 -1.261511 3 H s @@ -24137,7 +25017,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.178197 1 O px Vector 7 Occ=0.000000D+00 E= 3.249756D-01 - MO Center= -6.2D-01, 1.5D-14, -6.1D-01, r^2= 2.4D+00 + MO Center= -6.2D-01, 2.3D-14, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.276806 2 H s 6 -1.217587 1 O s @@ -24145,17 +25025,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.250811 1 O px 9 0.150190 1 O pz Vector 8 Occ=0.000000D+00 E= 9.817818D-01 - MO Center= 6.0D-01, -3.4D-16, -1.9D-01, r^2= 1.3D+00 + MO Center= 6.0D-01, -1.4D-14, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.083455 3 H s 19 -0.802583 3 H s - 7 -0.592157 1 O px 6 0.590003 1 O s + 6 0.590003 1 O s 7 -0.592157 1 O px 16 -0.369649 2 H s 9 -0.293780 1 O pz 5 0.276319 1 O pz 12 -0.229906 1 O dxz 17 -0.176371 2 H s Vector 9 Occ=0.000000D+00 E= 1.105552D+00 - MO Center= 2.7D-01, -2.9D-13, 3.8D-01, r^2= 1.3D+00 + MO Center= 2.7D-01, 4.0D-13, 3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.977732 1 O pz 6 0.791305 1 O s @@ -24165,13 +25045,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.301034 2 H s 15 -0.272147 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.164087D+00 - MO Center= -1.4D-02, 1.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.4D-02, 2.5D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039008 1 O py 4 -0.958915 1 O py Vector 11 Occ=0.000000D+00 E= 1.295668D+00 - MO Center= -1.4D-01, 4.9D-14, 1.9D-01, r^2= 1.3D+00 + MO Center= -1.4D-01, 2.3D-15, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.546327 1 O px 6 -1.000413 1 O s @@ -24180,7 +25060,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.561776 1 O pz 9 -0.199127 1 O pz Vector 12 Occ=0.000000D+00 E= 1.459947D+00 - MO Center= -3.0D-02, 1.6D-13, -3.2D-01, r^2= 1.4D+00 + MO Center= -3.0D-02, -6.5D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.145503 1 O s 2 -1.461306 1 O s @@ -24190,7 +25070,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.385269 3 H s 5 0.274493 1 O pz Vector 13 Occ=0.000000D+00 E= 1.669072D+00 - MO Center= -4.0D-01, 8.0D-14, -1.6D-01, r^2= 7.6D-01 + MO Center= -4.0D-01, -6.9D-14, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.476982 1 O s 17 -1.266144 2 H s @@ -24200,14 +25080,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.363907 1 O pz 9 -0.206236 1 O pz Vector 14 Occ=0.000000D+00 E= 2.000808D+00 - MO Center= -1.0D-02, -1.9D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.0D-02, 1.4D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004696 1 O dzz 10 -0.562891 1 O dxx 13 -0.395776 1 O dyy 6 -0.236022 1 O s Vector 15 Occ=0.000000D+00 E= 2.006396D+00 - MO Center= -6.5D-03, -1.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -6.5D-03, -1.8D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.614044 1 O dxy 14 0.626135 1 O dyz @@ -24219,9 +25099,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.813927745909 0.000000000000 1.063936737097 - 0.000000000000 5.353161870932 0.000000000000 - 1.063936737097 0.000000000000 3.539234125023 + 1.813927745958 0.000000000000 1.063936737053 + 0.000000000000 5.353161870503 0.000000000000 + 1.063936737053 0.000000000000 3.539234124545 Mulliken analysis of the total density -------------------------------------- @@ -24237,7 +25117,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.152612 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -24247,7 +25127,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.356724 0.000000 -1.000993 2 0 2 0 -5.190340 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.383216 0.000000 1.630368 NWChem Property Module @@ -24265,12 +25145,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8388649311 A.U. DMX 0.1526116831 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8248660781 DMZEFC 0.0000000000 + DMZ -0.8248660782 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8388649311 A.U. Dipole moment 2.1321980921 Debye(s) - DMX 0.3879031384 DMXEFC 0.0000000000 + DMX 0.3879031383 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.0966162880 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -24292,8 +25172,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -24307,7 +25187,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 13.8s + Forming initial guess at 26.4s Loading old vectors from job with title : @@ -24315,7 +25195,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 13.8s + Starting SCF solution at 26.4s @@ -24330,55 +25210,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8691106480 1.46D-01 6.20D-02 12.9 - 2 -75.8703062351 8.34D-03 3.44D-03 12.9 - 3 -75.8703137704 3.75D-05 1.59D-05 12.9 - 4 -75.8703137706 3.13D-08 1.34D-08 13.0 + 1 -75.8691106479 1.46D-01 6.20D-02 26.3 + 2 -75.8703062351 8.34D-03 3.44D-03 26.4 + 3 -75.8703137704 3.75D-05 1.59D-05 26.5 + 4 -75.8703137706 3.13D-08 1.34D-08 26.6 Final RHF results ------------------ Total SCF energy = -75.870313770566 - One-electron energy = -124.728059758999 - Two-electron energy = 38.571088355868 - Nuclear repulsion energy = 10.286657632565 + One-electron energy = -124.728059759035 + Two-electron energy = 38.571088355878 + Nuclear repulsion energy = 10.286657632591 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5451 - 2 -1.4191 - 3 -0.7486 - 4 -0.5729 - 5 -0.5073 - 6 0.1969 - 7 0.3203 - 8 0.9679 - 9 1.1099 - 10 1.1655 - 11 1.2848 - 12 1.4533 - 13 1.6104 - 14 2.0066 - 15 2.0118 + 1 -20.5451 + 2 -1.4191 + 3 -0.7486 + 4 -0.5729 + 5 -0.5073 + 6 0.1969 + 7 0.3203 + 8 0.9679 + 9 1.1099 + 10 1.1655 + 11 1.2848 + 12 1.4533 + 13 1.6104 + 14 2.0066 + 15 2.0118 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.419065D+00 - MO Center= -1.5D-01, -4.2D-15, -8.1D-02, r^2= 4.4D-01 + MO Center= -1.5D-01, 1.0D-13, -8.1D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470393 1 O s 6 0.361841 1 O s 16 0.232425 2 H s 1 -0.208988 1 O s Vector 3 Occ=2.000000D+00 E=-7.486416D-01 - MO Center= 1.7D-01, -3.2D-14, -2.5D-02, r^2= 6.7D-01 + MO Center= 1.7D-01, 6.3D-14, -2.5D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501350 1 O px 7 0.263768 1 O px @@ -24386,7 +25266,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.192944 3 H s 5 0.165282 1 O pz Vector 4 Occ=2.000000D+00 E=-5.729011D-01 - MO Center= 5.3D-02, 2.3D-13, 1.4D-01, r^2= 7.3D-01 + MO Center= 5.3D-02, -3.0D-13, 1.4D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.542276 1 O pz 9 0.392127 1 O pz @@ -24394,13 +25274,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.154533 1 O s Vector 5 Occ=2.000000D+00 E=-5.072710D-01 - MO Center= -2.6D-02, -8.7D-14, 8.9D-02, r^2= 6.0D-01 + MO Center= -2.6D-02, -5.7D-13, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643706 1 O py 8 0.506769 1 O py Vector 6 Occ=0.000000D+00 E= 1.969249D-01 - MO Center= 6.3D-01, 1.6D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= 6.3D-01, 1.7D-13, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.285822 1 O s 19 -1.235227 3 H s @@ -24409,7 +25289,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.186340 1 O px Vector 7 Occ=0.000000D+00 E= 3.203454D-01 - MO Center= -6.7D-01, 8.9D-15, -6.1D-01, r^2= 2.3D+00 + MO Center= -6.7D-01, 2.7D-14, -6.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.194648 2 H s 6 -1.190850 1 O s @@ -24417,7 +25297,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.255100 1 O px 9 0.172252 1 O pz Vector 8 Occ=0.000000D+00 E= 9.678530D-01 - MO Center= 6.7D-01, 6.8D-15, -2.8D-01, r^2= 1.3D+00 + MO Center= 6.7D-01, -1.7D-14, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.110316 3 H s 19 -0.922392 3 H s @@ -24427,7 +25307,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.184723 1 O s Vector 9 Occ=0.000000D+00 E= 1.109950D+00 - MO Center= 2.8D-01, -3.4D-13, 4.3D-01, r^2= 1.3D+00 + MO Center= 2.8D-01, 4.8D-13, 4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.948255 1 O pz 6 0.916823 1 O s @@ -24437,23 +25317,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.280312 1 O dzz 13 -0.276903 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.165531D+00 - MO Center= -1.4D-02, 2.5D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.4D-02, -4.6D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038522 1 O py 4 -0.959618 1 O py Vector 11 Occ=0.000000D+00 E= 1.284850D+00 - MO Center= -1.9D-01, 4.4D-14, 2.2D-01, r^2= 1.2D+00 + MO Center= -1.9D-01, 8.6D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.489140 1 O px 6 -1.087940 1 O s - 17 0.872394 2 H s 19 -0.663046 3 H s - 16 0.661788 2 H s 3 -0.594245 1 O px + 17 0.872394 2 H s 16 0.661788 2 H s + 19 -0.663046 3 H s 3 -0.594245 1 O px 5 0.557397 1 O pz 2 0.181819 1 O s - 12 0.159071 1 O dxz 9 -0.158756 1 O pz + 9 -0.158756 1 O pz 12 0.159071 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.453313D+00 - MO Center= 4.5D-03, 1.5D-13, -3.2D-01, r^2= 1.4D+00 + MO Center= 4.5D-03, -6.7D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.888680 1 O s 2 -1.400046 1 O s @@ -24463,17 +25343,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.394317 3 H s 5 0.315994 1 O pz Vector 13 Occ=0.000000D+00 E= 1.610436D+00 - MO Center= -4.5D-01, 6.0D-14, -1.9D-01, r^2= 7.9D-01 + MO Center= -4.5D-01, -5.8D-14, -1.9D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.553522 1 O s 17 -1.325109 2 H s - 2 -0.829116 1 O s 7 -0.735403 1 O px - 3 0.731928 1 O px 16 0.714809 2 H s + 2 -0.829116 1 O s 3 0.731928 1 O px + 7 -0.735403 1 O px 16 0.714809 2 H s 12 0.478030 1 O dxz 13 -0.414320 1 O dyy 5 0.373112 1 O pz 9 -0.233899 1 O pz Vector 14 Occ=0.000000D+00 E= 2.006593D+00 - MO Center= -9.9D-03, -1.9D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.9D-03, 1.4D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006027 1 O dzz 10 -0.572327 1 O dxx @@ -24492,9 +25372,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.958309769762 0.000000000000 1.107202493584 - 0.000000000000 5.776095465673 0.000000000000 - 1.107202493584 0.000000000000 3.817785695911 + 1.958309769865 0.000000000000 1.107202493574 + 0.000000000000 5.776095465619 0.000000000000 + 1.107202493574 0.000000000000 3.817785695754 Mulliken analysis of the total density -------------------------------------- @@ -24510,7 +25390,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.142596 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -24520,7 +25400,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.370828 0.000000 -1.042726 2 0 2 0 -5.249898 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.398785 0.000000 1.758918 NWChem Property Module @@ -24538,16 +25418,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8512203322 A.U. DMX 0.1425955506 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8391916127 DMZEFC 0.0000000000 + DMZ -0.8391916128 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8512203322 A.U. - Dipole moment 2.1636026265 Debye(s) + Dipole moment 2.1636026266 Debye(s) DMX 0.3624444767 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1330284402 DMZEFC 0.0000000000 + DMZ -2.1330284403 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1636026265 DEBYE(S) + Total dipole 2.1636026266 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -24565,8 +25445,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -24580,7 +25460,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 13.9s + Forming initial guess at 26.6s Loading old vectors from job with title : @@ -24588,7 +25468,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 13.9s + Starting SCF solution at 26.6s @@ -24603,55 +25483,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9032682409 1.37D-01 5.79D-02 13.0 - 2 -75.9043663651 8.25D-03 3.40D-03 13.0 - 3 -75.9043740742 4.05D-05 1.72D-05 13.1 - 4 -75.9043740744 3.72D-08 1.44D-08 13.1 + 1 -75.9032682409 1.37D-01 5.79D-02 26.6 + 2 -75.9043663652 8.25D-03 3.40D-03 26.7 + 3 -75.9043740743 4.05D-05 1.72D-05 26.8 + 4 -75.9043740744 3.72D-08 1.44D-08 26.9 Final RHF results ------------------ - Total SCF energy = -75.904374074383 - One-electron energy = -124.046648867699 - Two-electron energy = 38.275588049593 - Nuclear repulsion energy = 9.866686743723 + Total SCF energy = -75.904374074407 + One-electron energy = -124.046648867147 + Two-electron energy = 38.275588049352 + Nuclear repulsion energy = 9.866686743388 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5509 - 2 -1.3960 - 3 -0.7313 - 4 -0.5654 - 5 -0.5042 - 6 0.1880 - 7 0.3152 - 8 0.9551 - 9 1.1145 - 10 1.1666 - 11 1.2725 - 12 1.4468 - 13 1.5539 - 14 2.0129 - 15 2.0178 + 1 -20.5509 + 2 -1.3960 + 3 -0.7313 + 4 -0.5654 + 5 -0.5042 + 6 0.1880 + 7 0.3152 + 8 0.9551 + 9 1.1145 + 10 1.1666 + 11 1.2725 + 12 1.4468 + 13 1.5539 + 14 2.0129 + 15 2.0178 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.396038D+00 - MO Center= -1.5D-01, -3.9D-15, -7.3D-02, r^2= 4.5D-01 + MO Center= -1.5D-01, 1.0D-13, -7.3D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471982 1 O s 6 0.383767 1 O s 16 0.218308 2 H s 1 -0.209006 1 O s Vector 3 Occ=2.000000D+00 E=-7.312586D-01 - MO Center= 1.5D-01, -2.6D-14, -2.2D-02, r^2= 7.0D-01 + MO Center= 1.5D-01, 6.2D-14, -2.2D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493971 1 O px 7 0.270515 1 O px @@ -24659,7 +25539,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.183523 3 H s 5 0.177793 1 O pz Vector 4 Occ=2.000000D+00 E=-5.654015D-01 - MO Center= 7.0D-02, 2.2D-13, 1.2D-01, r^2= 7.7D-01 + MO Center= 7.0D-02, -3.1D-13, 1.2D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.533834 1 O pz 9 0.391840 1 O pz @@ -24667,13 +25547,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.151057 1 O s 19 -0.150670 3 H s Vector 5 Occ=2.000000D+00 E=-5.041575D-01 - MO Center= -2.6D-02, -8.1D-14, 9.2D-02, r^2= 6.0D-01 + MO Center= -2.6D-02, -5.6D-13, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643321 1 O py 8 0.507262 1 O py Vector 6 Occ=0.000000D+00 E= 1.880483D-01 - MO Center= 6.6D-01, 1.5D-14, -6.1D-01, r^2= 2.1D+00 + MO Center= 6.6D-01, 1.5D-13, -6.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.205873 3 H s 6 -1.196503 1 O s @@ -24682,7 +25562,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.193656 1 O px Vector 7 Occ=0.000000D+00 E= 3.151983D-01 - MO Center= -7.1D-01, 2.9D-15, -6.2D-01, r^2= 2.3D+00 + MO Center= -7.1D-01, 3.0D-14, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.114811 2 H s 6 -1.159409 1 O s @@ -24690,7 +25570,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.259812 1 O px 9 0.192195 1 O pz Vector 8 Occ=0.000000D+00 E= 9.551280D-01 - MO Center= 7.4D-01, 1.2D-14, -3.6D-01, r^2= 1.3D+00 + MO Center= 7.4D-01, -1.7D-14, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.125316 3 H s 19 -1.014585 3 H s @@ -24700,7 +25580,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.208202 1 O s Vector 9 Occ=0.000000D+00 E= 1.114509D+00 - MO Center= 2.8D-01, -4.1D-13, 4.6D-01, r^2= 1.2D+00 + MO Center= 2.8D-01, 5.8D-13, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.050926 1 O s 9 0.911637 1 O pz @@ -24710,13 +25590,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.288212 1 O dzz 18 0.243154 3 H s Vector 10 Occ=0.000000D+00 E= 1.166566D+00 - MO Center= -1.5D-02, 3.4D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.5D-02, -1.4D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038267 1 O py 4 -0.959990 1 O py Vector 11 Occ=0.000000D+00 E= 1.272517D+00 - MO Center= -2.3D-01, 3.6D-14, 2.3D-01, r^2= 1.1D+00 + MO Center= -2.3D-01, 1.2D-14, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.406483 1 O px 6 -1.135216 1 O s @@ -24726,7 +25606,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.197374 1 O dxz 10 0.166851 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.446759D+00 - MO Center= 4.6D-02, 1.4D-13, -3.2D-01, r^2= 1.3D+00 + MO Center= 4.6D-02, -6.3D-14, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.584146 1 O s 2 -1.314217 1 O s @@ -24736,7 +25616,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.377090 1 O dzz 5 0.347309 1 O pz Vector 13 Occ=0.000000D+00 E= 1.553862D+00 - MO Center= -5.0D-01, 4.1D-14, -2.1D-01, r^2= 8.5D-01 + MO Center= -5.0D-01, -5.1D-14, -2.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.738335 1 O s 17 -1.412305 2 H s @@ -24746,14 +25626,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.380250 1 O pz 9 -0.298283 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012950D+00 - MO Center= -9.6D-03, -1.9D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.6D-03, 1.4D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006427 1 O dzz 10 -0.579795 1 O dxx 13 -0.372339 1 O dyy 6 -0.232819 1 O s Vector 15 Occ=0.000000D+00 E= 2.017817D+00 - MO Center= -5.1D-03, -2.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -5.1D-03, -1.7D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.589367 1 O dxy 14 0.686743 1 O dyz @@ -24761,13 +25641,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.108477636100 0.000000000000 1.150468251557 - 0.000000000000 6.215856043403 0.000000000000 - 1.150468251557 0.000000000000 4.107378407303 + 2.108477636263 0.000000000000 1.150468251581 + 0.000000000000 6.215856043756 0.000000000000 + 1.150468251581 0.000000000000 4.107378407493 Mulliken analysis of the total density -------------------------------------- @@ -24783,7 +25663,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.131655 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -24793,7 +25673,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.382772 0.000000 -1.084458 2 0 2 0 -5.307623 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.410723 0.000000 1.892890 NWChem Property Module @@ -24806,7 +25686,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8623597887 A.U. DMX 0.1316545627 DMXEFC 0.0000000000 @@ -24818,7 +25698,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 2.1919165147 Debye(s) DMX 0.3346350491 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1662219164 DMZEFC 0.0000000000 + DMZ -2.1662219165 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1919165147 DEBYE(S) @@ -24838,8 +25718,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -24853,7 +25733,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 14.1s + Forming initial guess at 26.9s Loading old vectors from job with title : @@ -24861,7 +25741,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 14.1s + Starting SCF solution at 26.9s @@ -24876,55 +25756,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9258034567 1.28D-01 5.28D-02 13.2 - 2 -75.9268088872 8.16D-03 3.32D-03 13.2 - 3 -75.9268167057 4.39D-05 1.81D-05 13.2 - 4 -75.9268167059 4.35D-08 1.67D-08 13.3 + 1 -75.9258034567 1.28D-01 5.28D-02 26.9 + 2 -75.9268088872 8.16D-03 3.32D-03 27.0 + 3 -75.9268167057 4.39D-05 1.81D-05 27.1 + 4 -75.9268167059 4.35D-08 1.67D-08 27.2 Final RHF results ------------------ - Total SCF energy = -75.926816705889 - One-electron energy = -123.403765035755 - Two-electron energy = 37.996173057413 - Nuclear repulsion energy = 9.480775272453 + Total SCF energy = -75.926816705874 + One-electron energy = -123.403765036277 + Two-electron energy = 37.996173057643 + Nuclear repulsion energy = 9.480775272759 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5570 - 2 -1.3746 - 3 -0.7147 - 4 -0.5579 - 5 -0.5014 - 6 0.1788 - 7 0.3095 - 8 0.9441 - 9 1.1185 - 10 1.1673 - 11 1.2574 - 12 1.4395 - 13 1.5035 - 14 2.0196 - 15 2.0242 + 1 -20.5570 + 2 -1.3746 + 3 -0.7147 + 4 -0.5579 + 5 -0.5014 + 6 0.1788 + 7 0.3095 + 8 0.9441 + 9 1.1185 + 10 1.1673 + 11 1.2574 + 12 1.4395 + 13 1.5035 + 14 2.0196 + 15 2.0242 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.374644D+00 - MO Center= -1.4D-01, -3.7D-15, -6.4D-02, r^2= 4.6D-01 + MO Center= -1.4D-01, 1.0D-13, -6.4D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473575 1 O s 6 0.403684 1 O s 1 -0.209357 1 O s 16 0.205062 2 H s Vector 3 Occ=2.000000D+00 E=-7.146946D-01 - MO Center= 1.3D-01, -2.0D-14, -1.9D-02, r^2= 7.2D-01 + MO Center= 1.3D-01, 6.0D-14, -1.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486587 1 O px 7 0.276073 1 O px @@ -24932,7 +25812,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.190066 1 O pz 18 0.173965 3 H s Vector 4 Occ=2.000000D+00 E=-5.578853D-01 - MO Center= 8.8D-02, 2.1D-13, 9.5D-02, r^2= 8.0D-01 + MO Center= 8.8D-02, -3.1D-13, 9.5D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.525033 1 O pz 9 0.390541 1 O pz @@ -24940,13 +25820,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.165466 3 H s Vector 5 Occ=2.000000D+00 E=-5.014436D-01 - MO Center= -2.6D-02, -7.5D-14, 9.6D-02, r^2= 6.0D-01 + MO Center= -2.6D-02, -5.5D-13, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643332 1 O py 8 0.507325 1 O py Vector 6 Occ=0.000000D+00 E= 1.787895D-01 - MO Center= 6.8D-01, 1.3D-14, -6.1D-01, r^2= 2.0D+00 + MO Center= 6.8D-01, 1.3D-13, -6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.174242 3 H s 6 -1.112381 1 O s @@ -24955,7 +25835,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.200114 1 O px Vector 7 Occ=0.000000D+00 E= 3.094852D-01 - MO Center= -7.5D-01, -2.7D-15, -6.2D-01, r^2= 2.2D+00 + MO Center= -7.5D-01, 3.2D-14, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.036992 2 H s 6 -1.123677 1 O s @@ -24963,7 +25843,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.264980 1 O px 9 0.209981 1 O pz Vector 8 Occ=0.000000D+00 E= 9.440759D-01 - MO Center= 8.1D-01, 1.5D-14, -4.2D-01, r^2= 1.3D+00 + MO Center= 8.1D-01, -1.8D-14, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.134531 3 H s 19 -1.086838 3 H s @@ -24973,7 +25853,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.203786 1 O pz 3 -0.154117 1 O px Vector 9 Occ=0.000000D+00 E= 1.118495D+00 - MO Center= 2.8D-01, -4.8D-13, 4.7D-01, r^2= 1.2D+00 + MO Center= 2.8D-01, 6.9D-13, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.184786 1 O s 9 0.870898 1 O pz @@ -24983,13 +25863,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.296032 1 O dzz 10 -0.238008 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167260D+00 - MO Center= -1.6D-02, 4.4D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.6D-02, -2.4D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038222 1 O py 4 -0.960072 1 O py Vector 11 Occ=0.000000D+00 E= 1.257361D+00 - MO Center= -2.8D-01, 1.6D-14, 2.3D-01, r^2= 1.1D+00 + MO Center= -2.8D-01, 1.8D-14, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.287421 1 O px 6 -1.137849 1 O s @@ -24999,7 +25879,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.232916 1 O dxz 10 0.186525 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.439474D+00 - MO Center= 1.0D-01, 1.2D-13, -2.9D-01, r^2= 1.2D+00 + MO Center= 1.0D-01, -5.1D-14, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.137889 1 O s 2 -1.164239 1 O s @@ -25009,7 +25889,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.411658 3 H s 5 0.353911 1 O pz Vector 13 Occ=0.000000D+00 E= 1.503461D+00 - MO Center= -5.5D-01, 2.9D-14, -2.4D-01, r^2= 9.4D-01 + MO Center= -5.5D-01, -5.4D-14, -2.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.131108 1 O s 17 -1.534459 2 H s @@ -25019,14 +25899,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.367889 1 O dyy 12 0.307202 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.019630D+00 - MO Center= -9.2D-03, -1.8D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.2D-03, 1.3D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006142 1 O dzz 10 -0.586348 1 O dxx 13 -0.364601 1 O dyy 6 -0.221555 1 O s Vector 15 Occ=0.000000D+00 E= 2.024245D+00 - MO Center= -4.7D-03, -2.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -4.7D-03, -1.7D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.580427 1 O dxy 14 0.707204 1 O dyz @@ -25038,9 +25918,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.264431344925 0.000000000000 1.193734011017 - 0.000000000000 6.672443604124 0.000000000000 - 1.193734011017 0.000000000000 4.408012259199 + 2.264431344745 0.000000000000 1.193734010964 + 0.000000000000 6.672443603726 0.000000000000 + 1.193734010964 0.000000000000 4.408012258981 Mulliken analysis of the total density -------------------------------------- @@ -25056,7 +25936,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.119971 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -25066,7 +25946,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.392445 0.000000 -1.126191 2 0 2 0 -5.363569 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.419361 0.000000 2.032285 NWChem Property Module @@ -25111,8 +25991,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -25126,7 +26006,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 14.2s + Forming initial guess at 27.2s Loading old vectors from job with title : @@ -25134,7 +26014,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 14.2s + Starting SCF solution at 27.2s @@ -25149,55 +26029,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9391635477 1.20D-01 4.60D-02 13.3 - 2 -75.9400825298 8.03D-03 3.23D-03 13.3 - 3 -75.9400904301 4.76D-05 1.95D-05 13.4 - 4 -75.9400904303 5.03D-08 1.86D-08 13.4 + 1 -75.9391635477 1.20D-01 4.60D-02 27.2 + 2 -75.9400825298 8.03D-03 3.23D-03 27.3 + 3 -75.9400904301 4.76D-05 1.95D-05 27.4 + 4 -75.9400904303 5.03D-08 1.86D-08 27.5 Final RHF results ------------------ Total SCF energy = -75.940090430262 - One-electron energy = -122.796456008679 - Two-electron energy = 37.731528545816 - Nuclear repulsion energy = 9.124837032601 + One-electron energy = -122.796456008651 + Two-electron energy = 37.731528545810 + Nuclear repulsion energy = 9.124837032579 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5634 - 2 -1.3549 - 3 -0.6989 - 4 -0.5504 - 5 -0.4991 - 6 0.1692 - 7 0.3032 - 8 0.9349 - 9 1.1214 - 10 1.1677 - 11 1.2380 - 12 1.4286 - 13 1.4650 - 14 2.0264 - 15 2.0309 + 1 -20.5634 + 2 -1.3549 + 3 -0.6989 + 4 -0.5504 + 5 -0.4991 + 6 0.1692 + 7 0.3032 + 8 0.9349 + 9 1.1214 + 10 1.1677 + 11 1.2380 + 12 1.4286 + 13 1.4650 + 14 2.0264 + 15 2.0309 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.354906D+00 - MO Center= -1.4D-01, -3.6D-15, -5.4D-02, r^2= 4.7D-01 + MO Center= -1.4D-01, 1.0D-13, -5.4D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475280 1 O s 6 0.421654 1 O s 1 -0.209970 1 O s 16 0.192602 2 H s Vector 3 Occ=2.000000D+00 E=-6.989259D-01 - MO Center= 1.1D-01, -1.4D-14, -1.8D-02, r^2= 7.5D-01 + MO Center= 1.1D-01, 5.7D-14, -1.8D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.479190 1 O px 7 0.280549 1 O px @@ -25205,7 +26085,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.201993 1 O pz 18 0.164332 3 H s Vector 4 Occ=2.000000D+00 E=-5.503652D-01 - MO Center= 1.1D-01, 2.0D-13, 7.1D-02, r^2= 8.4D-01 + MO Center= 1.1D-01, -3.1D-13, 7.1D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.515922 1 O pz 9 0.388328 1 O pz @@ -25213,13 +26093,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.180513 3 H s Vector 5 Occ=2.000000D+00 E=-4.991220D-01 - MO Center= -2.5D-02, -6.8D-14, 9.9D-02, r^2= 6.0D-01 + MO Center= -2.5D-02, -5.4D-13, 9.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643691 1 O py 8 0.507010 1 O py Vector 6 Occ=0.000000D+00 E= 1.692369D-01 - MO Center= 6.9D-01, 1.2D-14, -6.0D-01, r^2= 2.0D+00 + MO Center= 6.9D-01, 1.2D-13, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.141126 3 H s 6 -1.033535 1 O s @@ -25228,7 +26108,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.205713 1 O px Vector 7 Occ=0.000000D+00 E= 3.031624D-01 - MO Center= -7.8D-01, -8.0D-15, -6.3D-01, r^2= 2.1D+00 + MO Center= -7.8D-01, 3.3D-14, -6.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.960992 2 H s 6 -1.084233 1 O s @@ -25236,17 +26116,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.270602 1 O px 9 0.225617 1 O pz Vector 8 Occ=0.000000D+00 E= 9.348848D-01 - MO Center= 8.7D-01, 1.7D-14, -4.8D-01, r^2= 1.3D+00 + MO Center= 8.7D-01, -1.8D-14, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.144239 3 H s 18 -1.141029 3 H s + 18 -1.141029 3 H s 19 1.144239 3 H s 6 -0.613401 1 O s 12 0.244744 1 O dxz 2 0.234992 1 O s 5 -0.215357 1 O pz 16 0.201950 2 H s 9 0.197436 1 O pz 3 0.163272 1 O px Vector 9 Occ=0.000000D+00 E= 1.121391D+00 - MO Center= 2.6D-01, -5.5D-13, 4.8D-01, r^2= 1.2D+00 + MO Center= 2.6D-01, 8.0D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.309249 1 O s 9 0.826976 1 O pz @@ -25256,13 +26136,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.303233 1 O dzz 10 -0.244357 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167670D+00 - MO Center= -1.6D-02, 5.8D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.6D-02, -3.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038363 1 O py 4 -0.959899 1 O py Vector 11 Occ=0.000000D+00 E= 1.238017D+00 - MO Center= -3.3D-01, -3.9D-14, 2.0D-01, r^2= 9.9D-01 + MO Center= -3.3D-01, 3.1D-14, 2.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.121806 1 O px 6 -1.100759 1 O s @@ -25272,7 +26152,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.252849 1 O s 10 0.204586 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.428617D+00 - MO Center= 1.2D-01, 7.5D-14, -2.0D-01, r^2= 1.1D+00 + MO Center= 1.2D-01, -1.1D-14, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.170637 1 O s 9 -0.851507 1 O pz @@ -25282,7 +26162,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.391771 3 H s 5 0.280648 1 O pz Vector 13 Occ=0.000000D+00 E= 1.465004D+00 - MO Center= -5.6D-01, 5.0D-14, -3.1D-01, r^2= 1.1D+00 + MO Center= -5.6D-01, -8.5D-14, -3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.895769 1 O s 17 -1.650440 2 H s @@ -25292,14 +26172,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.340867 1 O dxx 15 -0.322355 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.026427D+00 - MO Center= -8.9D-03, -1.8D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= -8.9D-03, 1.3D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.005302 1 O dzz 10 -0.592655 1 O dxx 13 -0.358052 1 O dyy 6 -0.207387 1 O s Vector 15 Occ=0.000000D+00 E= 2.030917D+00 - MO Center= -4.5D-03, -2.6D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -4.5D-03, -1.6D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.573282 1 O dxy 14 0.723062 1 O dyz @@ -25307,13 +26187,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.426170896236 0.000000000000 1.236999771964 - 0.000000000000 7.145858147834 0.000000000000 - 1.236999771964 0.000000000000 4.719687251598 + 2.426170896108 0.000000000000 1.236999771945 + 0.000000000000 7.145858147861 0.000000000000 + 1.236999771945 0.000000000000 4.719687251753 Mulliken analysis of the total density -------------------------------------- @@ -25329,7 +26209,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.107725 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -25339,7 +26219,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.399780 0.000000 -1.167923 2 0 2 0 -5.417786 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.425033 0.000000 2.177102 NWChem Property Module @@ -25352,7 +26232,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8806220933 A.U. DMX 0.1077245837 DMXEFC 0.0000000000 @@ -25362,7 +26242,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.8806220933 A.U. Dipole moment 2.2383350137 Debye(s) - DMX 0.2738106496 DMXEFC 0.0000000000 + DMX 0.2738106497 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.2215245580 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -25384,8 +26264,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -25399,7 +26279,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 14.4s + Forming initial guess at 27.5s Loading old vectors from job with title : @@ -25407,7 +26287,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 14.4s + Starting SCF solution at 27.6s @@ -25422,55 +26302,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9452910024 1.13D-01 3.32D-02 13.5 - 2 -75.9461303749 7.90D-03 3.11D-03 13.5 - 3 -75.9461383003 5.18D-05 2.02D-05 13.5 - 4 -75.9461383006 5.61D-08 1.87D-08 13.6 + 1 -75.9452910024 1.13D-01 3.32D-02 27.5 + 2 -75.9461303749 7.90D-03 3.11D-03 27.6 + 3 -75.9461383003 5.18D-05 2.02D-05 27.7 + 4 -75.9461383006 5.61D-08 1.87D-08 27.8 Final RHF results ------------------ - Total SCF energy = -75.946138300564 - One-electron energy = -122.222021224353 - Two-electron energy = 37.480456324835 - Nuclear repulsion energy = 8.795426598955 + Total SCF energy = -75.946138300566 + One-electron energy = -122.222021223835 + Two-electron energy = 37.480456324618 + Nuclear repulsion energy = 8.795426598651 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5698 - 2 -1.3368 - 3 -0.6839 - 4 -0.5429 - 5 -0.4972 - 6 0.1595 - 7 0.2962 - 8 0.9276 - 9 1.1227 - 10 1.1678 - 11 1.2139 - 12 1.4096 - 13 1.4449 - 14 2.0332 - 15 2.0377 + 1 -20.5698 + 2 -1.3368 + 3 -0.6839 + 4 -0.5429 + 5 -0.4972 + 6 0.1595 + 7 0.2962 + 8 0.9276 + 9 1.1227 + 10 1.1678 + 11 1.2139 + 12 1.4096 + 13 1.4449 + 14 2.0332 + 15 2.0377 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.336815D+00 - MO Center= -1.3D-01, -3.5D-15, -4.4D-02, r^2= 4.8D-01 + MO Center= -1.3D-01, 1.0D-13, -4.4D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477162 1 O s 6 0.437771 1 O s 1 -0.210785 1 O s 16 0.180844 2 H s Vector 3 Occ=2.000000D+00 E=-6.839237D-01 - MO Center= 8.9D-02, -7.0D-15, -1.6D-02, r^2= 7.7D-01 + MO Center= 8.9D-02, 5.4D-14, -1.6D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.471783 1 O px 7 0.284059 1 O px @@ -25478,7 +26358,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.213464 1 O pz 18 0.154694 3 H s Vector 4 Occ=2.000000D+00 E=-5.428578D-01 - MO Center= 1.3D-01, 1.9D-13, 4.7D-02, r^2= 8.8D-01 + MO Center= 1.3D-01, -3.1D-13, 4.7D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.506564 1 O pz 9 0.385312 1 O pz @@ -25486,13 +26366,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.195685 3 H s Vector 5 Occ=2.000000D+00 E=-4.971822D-01 - MO Center= -2.5D-02, -6.0D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -2.5D-02, -5.3D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644351 1 O py 8 0.506365 1 O py Vector 6 Occ=0.000000D+00 E= 1.594778D-01 - MO Center= 7.0D-01, 1.1D-14, -5.9D-01, r^2= 2.0D+00 + MO Center= 7.0D-01, 1.0D-13, -5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.107253 3 H s 6 -0.959906 1 O s @@ -25501,7 +26381,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.210481 1 O px 18 0.156763 3 H s Vector 7 Occ=0.000000D+00 E= 2.961955D-01 - MO Center= -8.0D-01, -1.3D-14, -6.3D-01, r^2= 2.1D+00 + MO Center= -8.0D-01, 3.4D-14, -6.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.886675 2 H s 6 -1.041736 1 O s @@ -25509,7 +26389,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.276643 1 O px 9 0.239142 1 O pz Vector 8 Occ=0.000000D+00 E= 9.275897D-01 - MO Center= 9.2D-01, 1.9D-14, -5.3D-01, r^2= 1.2D+00 + MO Center= 9.2D-01, -1.8D-14, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.190175 3 H s 18 -1.146407 3 H s @@ -25519,7 +26399,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.169455 1 O px Vector 9 Occ=0.000000D+00 E= 1.122706D+00 - MO Center= 2.4D-01, -6.0D-13, 4.6D-01, r^2= 1.3D+00 + MO Center= 2.4D-01, 8.7D-13, 4.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.410175 1 O s 2 -0.839044 1 O s @@ -25529,13 +26409,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.307963 1 O dzz 10 -0.245745 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167847D+00 - MO Center= -1.7D-02, 7.7D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.7D-02, -4.2D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038668 1 O py 4 -0.959506 1 O py Vector 11 Occ=0.000000D+00 E= 1.213885D+00 - MO Center= -3.8D-01, -1.7D-13, 1.7D-01, r^2= 9.3D-01 + MO Center= -3.8D-01, 3.3D-14, 1.7D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.056770 1 O s 16 -0.972251 2 H s @@ -25545,17 +26425,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.192507 1 O px Vector 12 Occ=0.000000D+00 E= 1.409601D+00 - MO Center= -4.4D-02, 5.0D-15, -5.8D-02, r^2= 1.1D+00 + MO Center= -4.4D-02, 2.9D-14, -5.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.054266 1 O px 3 -0.924803 1 O px 6 0.632481 1 O s 17 0.575149 2 H s 16 -0.537190 2 H s 19 -0.473937 3 H s - 9 -0.445040 1 O pz 18 -0.295888 3 H s - 10 -0.294932 1 O dxx 2 -0.204833 1 O s + 9 -0.445040 1 O pz 10 -0.294932 1 O dxx + 18 -0.295888 3 H s 2 -0.204833 1 O s Vector 13 Occ=0.000000D+00 E= 1.444859D+00 - MO Center= -3.5D-01, 1.0D-13, -3.9D-01, r^2= 1.3D+00 + MO Center= -3.5D-01, -1.2D-13, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.399090 1 O s 17 -1.489852 2 H s @@ -25565,14 +26445,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.333515 1 O dyy 3 0.326192 1 O px Vector 14 Occ=0.000000D+00 E= 2.033178D+00 - MO Center= -8.6D-03, -1.8D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= -8.6D-03, 1.3D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003985 1 O dzz 10 -0.599141 1 O dxx 13 -0.351978 1 O dyy 6 -0.191867 1 O s Vector 15 Occ=0.000000D+00 E= 2.037671D+00 - MO Center= -4.5D-03, -2.7D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -4.5D-03, -1.6D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.567625 1 O dxy 14 0.735328 1 O dyz @@ -25580,13 +26460,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.593696290033 0.000000000000 1.280265534397 - 0.000000000000 7.636099674534 0.000000000000 - 1.280265534397 0.000000000000 5.042403384501 + 2.593696289962 0.000000000000 1.280265534412 + 0.000000000000 7.636099675017 0.000000000000 + 1.280265534412 0.000000000000 5.042403385055 Mulliken analysis of the total density -------------------------------------- @@ -25602,7 +26482,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.095084 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -25612,7 +26492,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.404746 0.000000 -1.209655 2 0 2 0 -5.470317 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.428054 0.000000 2.327341 NWChem Property Module @@ -25625,14 +26505,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8876546248 A.U. + Dipole moment 0.8876546247 A.U. DMX 0.0950844103 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8825472723 DMZEFC 0.0000000000 + DMZ -0.8825472722 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8876546248 A.U. + Total dipole 0.8876546247 A.U. Dipole moment 2.2562100609 Debye(s) DMX 0.2416822907 DMXEFC 0.0000000000 @@ -25657,8 +26537,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -25672,7 +26552,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 14.6s + Forming initial guess at 27.8s Loading old vectors from job with title : @@ -25680,7 +26560,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 14.6s + Starting SCF solution at 27.8s @@ -25695,55 +26575,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9457323949 1.05D-01 4.14D-02 13.6 - 2 -75.9464989348 7.74D-03 3.00D-03 13.6 - 3 -75.9465068581 5.56D-05 2.15D-05 13.7 - 4 -75.9465068584 6.44D-08 2.08D-08 13.7 + 1 -75.9457323949 1.05D-01 4.14D-02 27.8 + 2 -75.9464989348 7.74D-03 3.00D-03 27.9 + 3 -75.9465068581 5.56D-05 2.15D-05 28.0 + 4 -75.9465068584 6.44D-08 2.08D-08 28.1 Final RHF results ------------------ - Total SCF energy = -75.946506858378 - One-electron energy = -121.677999780235 - Two-electron energy = 37.241876180884 - Nuclear repulsion energy = 8.489616740973 + Total SCF energy = -75.946506858379 + One-electron energy = -121.677999780631 + Two-electron energy = 37.241876181073 + Nuclear repulsion energy = 8.489616741180 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5761 - 2 -1.3203 - 3 -0.6697 - 4 -0.5354 - 5 -0.4956 - 6 0.1496 - 7 0.2886 - 8 0.9221 - 9 1.1216 - 10 1.1678 - 11 1.1864 - 12 1.3897 - 13 1.4355 - 14 2.0398 - 15 2.0444 + 1 -20.5761 + 2 -1.3203 + 3 -0.6697 + 4 -0.5354 + 5 -0.4956 + 6 0.1496 + 7 0.2886 + 8 0.9221 + 9 1.1216 + 10 1.1678 + 11 1.1864 + 12 1.3897 + 13 1.4355 + 14 2.0398 + 15 2.0444 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.320330D+00 - MO Center= -1.2D-01, -4.0D-15, -3.3D-02, r^2= 4.9D-01 + MO Center= -1.2D-01, 1.0D-13, -3.3D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479251 1 O s 6 0.452147 1 O s 1 -0.211751 1 O s 16 0.169713 2 H s Vector 3 Occ=2.000000D+00 E=-6.696546D-01 - MO Center= 6.3D-02, -9.3D-17, -1.6D-02, r^2= 8.0D-01 + MO Center= 6.3D-02, 5.1D-14, -1.6D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.464381 1 O px 7 0.286721 1 O px @@ -25751,7 +26631,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.224375 1 O pz Vector 4 Occ=2.000000D+00 E=-5.353829D-01 - MO Center= 1.5D-01, 1.8D-13, 2.3D-02, r^2= 9.1D-01 + MO Center= 1.5D-01, -3.1D-13, 2.3D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.497036 1 O pz 9 0.381608 1 O pz @@ -25759,13 +26639,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.206136 3 H s 3 -0.155770 1 O px Vector 5 Occ=2.000000D+00 E=-4.956095D-01 - MO Center= -2.5D-02, -5.4D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -2.5D-02, -5.1D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645268 1 O py 8 0.505438 1 O py Vector 6 Occ=0.000000D+00 E= 1.495951D-01 - MO Center= 7.1D-01, 1.0D-14, -5.8D-01, r^2= 2.0D+00 + MO Center= 7.1D-01, 9.0D-14, -5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.073256 3 H s 6 -0.891330 1 O s @@ -25774,7 +26654,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.214467 1 O px 18 0.166223 3 H s Vector 7 Occ=0.000000D+00 E= 2.885630D-01 - MO Center= -8.2D-01, -1.7D-14, -6.3D-01, r^2= 2.0D+00 + MO Center= -8.2D-01, 3.3D-14, -6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.813963 2 H s 6 -0.996869 1 O s @@ -25782,7 +26662,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.283037 1 O px 9 0.250617 1 O pz Vector 8 Occ=0.000000D+00 E= 9.221405D-01 - MO Center= 9.8D-01, 2.1D-14, -5.8D-01, r^2= 1.2D+00 + MO Center= 9.8D-01, -1.8D-14, -5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.226960 3 H s 18 -1.151520 3 H s @@ -25791,7 +26671,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.197855 1 O pz 3 0.173358 1 O px Vector 9 Occ=0.000000D+00 E= 1.121578D+00 - MO Center= 1.9D-01, -6.0D-13, 3.9D-01, r^2= 1.4D+00 + MO Center= 1.9D-01, 8.3D-13, 3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.452037 1 O s 2 -0.854747 1 O s @@ -25801,13 +26681,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.304075 1 O dzz 19 -0.301991 3 H s Vector 10 Occ=0.000000D+00 E= 1.167835D+00 - MO Center= -1.7D-02, 1.3D-12, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.7D-02, -2.1D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039116 1 O py 4 -0.958925 1 O py Vector 11 Occ=0.000000D+00 E= 1.186403D+00 - MO Center= -4.2D-01, -6.8D-13, 1.6D-01, r^2= 9.0D-01 + MO Center= -4.2D-01, -1.2D-13, 1.6D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.090047 1 O s 16 -0.963249 2 H s @@ -25817,7 +26697,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.151378 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.389686D+00 - MO Center= -1.5D-01, -1.9D-14, 2.4D-02, r^2= 1.2D+00 + MO Center= -1.5D-01, 3.2D-14, 2.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.264600 1 O px 3 -0.990747 1 O px @@ -25826,7 +26706,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.196244 1 O pz 6 -0.159659 1 O s Vector 13 Occ=0.000000D+00 E= 1.435535D+00 - MO Center= -2.0D-01, 1.2D-13, -4.1D-01, r^2= 1.3D+00 + MO Center= -2.0D-01, -1.2D-13, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.295860 1 O s 2 -1.366034 1 O s @@ -25836,14 +26716,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.362080 3 H s 13 -0.292396 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.039752D+00 - MO Center= -8.3D-03, -1.7D-13, 1.7D-01, r^2= 6.2D-01 + MO Center= -8.3D-03, 1.3D-13, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.002234 1 O dzz 10 -0.606084 1 O dxx 13 -0.345850 1 O dyy 6 -0.176005 1 O s Vector 15 Occ=0.000000D+00 E= 2.044368D+00 - MO Center= -4.5D-03, -2.8D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -4.5D-03, -1.6D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.563195 1 O dxy 14 0.744770 1 O dyz @@ -25851,13 +26731,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.767007526316 0.000000000000 1.323531298317 - 0.000000000000 8.143168184224 0.000000000000 - 1.323531298317 0.000000000000 5.376160657909 + 2.767007525855 0.000000000000 1.323531298256 + 0.000000000000 8.143168183877 0.000000000000 + 1.323531298256 0.000000000000 5.376160658021 Mulliken analysis of the total density -------------------------------------- @@ -25873,7 +26753,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.082214 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -25896,21 +26776,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8932891874 A.U. + Dipole moment 0.8932891873 A.U. DMX 0.0822140982 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8894978439 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8932891874 A.U. + Total dipole 0.8932891873 A.U. - Dipole moment 2.2705317988 Debye(s) - DMX 0.2089689731 DMXEFC 0.0000000000 + Dipole moment 2.2705317987 Debye(s) + DMX 0.2089689732 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2608950921 DMZEFC 0.0000000000 + DMZ -2.2608950920 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2705317988 DEBYE(S) + Total dipole 2.2705317987 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -25928,8 +26808,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -25943,7 +26823,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 14.7s + Forming initial guess at 28.1s Loading old vectors from job with title : @@ -25951,7 +26831,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 14.7s + Starting SCF solution at 28.1s @@ -25966,55 +26846,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9417210681 9.87D-02 3.98D-02 13.7 - 2 -75.9424212366 7.55D-03 2.86D-03 13.8 - 3 -75.9424290912 1.41D-05 5.45D-06 13.8 - 4 -75.9424290912 4.03D-08 1.64D-08 13.9 + 1 -75.9417210681 9.87D-02 3.98D-02 28.1 + 2 -75.9424212366 7.55D-03 2.86D-03 28.2 + 3 -75.9424290912 1.41D-05 5.45D-06 28.3 + 4 -75.9424290912 4.03D-08 1.64D-08 28.4 Final RHF results ------------------ - Total SCF energy = -75.942429091212 - One-electron energy = -121.162153457561 - Two-electron energy = 37.014821140402 - Nuclear repulsion energy = 8.204903225946 + Total SCF energy = -75.942429091209 + One-electron energy = -121.162153457493 + Two-electron energy = 37.014821140391 + Nuclear repulsion energy = 8.204903225893 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5824 - 2 -1.3054 - 3 -0.6561 - 4 -0.5280 - 5 -0.4944 - 6 0.1397 - 7 0.2803 - 8 0.9184 - 9 1.1154 - 10 1.1602 - 11 1.1677 - 12 1.3750 - 13 1.4289 - 14 2.0460 - 15 2.0509 + 1 -20.5824 + 2 -1.3054 + 3 -0.6561 + 4 -0.5280 + 5 -0.4944 + 6 0.1397 + 7 0.2803 + 8 0.9184 + 9 1.1154 + 10 1.1602 + 11 1.1677 + 12 1.3750 + 13 1.4289 + 14 2.0460 + 15 2.0509 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.305392D+00 - MO Center= -1.2D-01, -2.9D-15, -2.2D-02, r^2= 5.0D-01 + MO Center= -1.2D-01, 9.9D-14, -2.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481549 1 O s 6 0.464898 1 O s 1 -0.212823 1 O s 16 0.159148 2 H s Vector 3 Occ=2.000000D+00 E=-6.560805D-01 - MO Center= 3.6D-02, 7.2D-15, -1.7D-02, r^2= 8.2D-01 + MO Center= 3.6D-02, 4.7D-14, -1.7D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.457010 1 O px 7 0.288646 1 O px @@ -26022,21 +26902,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.232373 1 O s Vector 4 Occ=2.000000D+00 E=-5.279618D-01 - MO Center= 1.8D-01, 1.7D-13, -6.2D-04, r^2= 9.5D-01 + MO Center= 1.8D-01, -3.2D-13, -6.2D-04, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.487425 1 O pz 9 0.377337 1 O pz - 19 -0.225884 3 H s 6 0.225194 1 O s + 6 0.225194 1 O s 19 -0.225884 3 H s 18 -0.209078 3 H s 3 -0.164501 1 O px Vector 5 Occ=2.000000D+00 E=-4.943854D-01 - MO Center= -2.5D-02, -4.4D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.5D-02, -4.9D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646401 1 O py 8 0.504271 1 O py Vector 6 Occ=0.000000D+00 E= 1.396644D-01 - MO Center= 7.2D-01, 9.7D-15, -5.8D-01, r^2= 1.9D+00 + MO Center= 7.2D-01, 7.8D-14, -5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.039656 3 H s 6 -0.827579 1 O s @@ -26045,7 +26925,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.217733 1 O px 18 0.174952 3 H s Vector 7 Occ=0.000000D+00 E= 2.802598D-01 - MO Center= -8.3D-01, -2.1D-14, -6.2D-01, r^2= 2.0D+00 + MO Center= -8.3D-01, 3.2D-14, -6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.742825 2 H s 6 -0.950306 1 O s @@ -26053,7 +26933,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.289695 1 O px 9 0.260122 1 O pz Vector 8 Occ=0.000000D+00 E= 9.184362D-01 - MO Center= 1.0D+00, 2.2D-14, -6.3D-01, r^2= 1.2D+00 + MO Center= 1.0D+00, -1.8D-14, -6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.256196 3 H s 18 -1.156818 3 H s @@ -26062,7 +26942,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.201560 1 O pz 3 0.175362 1 O px Vector 9 Occ=0.000000D+00 E= 1.115429D+00 - MO Center= 3.8D-02, -4.1D-13, 2.0D-01, r^2= 1.5D+00 + MO Center= 3.8D-02, 5.1D-13, 2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.316941 1 O s 16 0.903509 2 H s @@ -26072,7 +26952,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.268840 1 O dzz 19 -0.250553 3 H s Vector 10 Occ=0.000000D+00 E= 1.160237D+00 - MO Center= -3.7D-01, 1.3D-12, 2.8D-01, r^2= 9.6D-01 + MO Center= -3.7D-01, 2.4D-12, 2.8D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.340979 1 O s 16 -0.804813 2 H s @@ -26082,13 +26962,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.222829 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.167671D+00 - MO Center= -1.8D-02, -9.4D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.8D-02, -2.4D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039685 1 O py 4 -0.958187 1 O py Vector 12 Occ=0.000000D+00 E= 1.375036D+00 - MO Center= -1.7D-01, -2.2D-14, 8.7D-02, r^2= 1.2D+00 + MO Center= -1.7D-01, 2.7D-14, 8.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.353196 1 O px 3 -1.002321 1 O px @@ -26097,7 +26977,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.200752 3 H s 2 0.174927 1 O s Vector 13 Occ=0.000000D+00 E= 1.428866D+00 - MO Center= -1.2D-01, 1.2D-13, -4.0D-01, r^2= 1.3D+00 + MO Center= -1.2D-01, -1.2D-13, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.107517 1 O s 2 -1.304455 1 O s @@ -26107,14 +26987,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.342904 1 O px 13 -0.266636 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.046050D+00 - MO Center= -8.1D-03, -1.7D-13, 1.7D-01, r^2= 6.2D-01 + MO Center= -8.1D-03, 1.2D-13, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000068 1 O dzz 10 -0.613672 1 O dxx 13 -0.339265 1 O dyy 6 -0.160440 1 O s Vector 15 Occ=0.000000D+00 E= 2.050893D+00 - MO Center= -4.7D-03, -2.9D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -4.7D-03, -1.6D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.559771 1 O dxy 14 0.751977 1 O dyz @@ -26122,13 +27002,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.946104605085 0.000000000000 1.366797063724 - 0.000000000000 8.667063676904 0.000000000000 - 1.366797063724 0.000000000000 5.720959071820 + 2.946104604674 0.000000000000 1.366797063697 + 0.000000000000 8.667063677030 0.000000000000 + 1.366797063697 0.000000000000 5.720959072356 Mulliken analysis of the total density -------------------------------------- @@ -26144,7 +27024,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.069271 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -26167,21 +27047,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8975682794 A.U. + Dipole moment 0.8975682793 A.U. DMX 0.0692705469 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8948912825 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8975682794 A.U. + Total dipole 0.8975682793 A.U. - Dipole moment 2.2814082480 Debye(s) + Dipole moment 2.2814082479 Debye(s) DMX 0.1760694988 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2746039492 DMZEFC 0.0000000000 + DMZ -2.2746039491 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2814082480 DEBYE(S) + Total dipole 2.2814082479 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -26199,8 +27079,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -26214,7 +27094,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 14.9s + Forming initial guess at 28.4s Loading old vectors from job with title : @@ -26222,7 +27102,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 14.9s + Starting SCF solution at 28.4s @@ -26237,55 +27117,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9342412107 9.26D-02 3.64D-02 13.9 - 2 -75.9348808934 7.35D-03 2.69D-03 13.9 - 3 -75.9348886835 1.44D-05 6.23D-06 14.0 - 4 -75.9348886835 5.59D-08 1.99D-08 14.0 + 1 -75.9342412107 9.26D-02 3.64D-02 28.4 + 2 -75.9348808933 7.35D-03 2.69D-03 28.5 + 3 -75.9348886834 1.44D-05 6.23D-06 28.6 + 4 -75.9348886835 5.59D-08 1.99D-08 28.7 Final RHF results ------------------ - Total SCF energy = -75.934888683469 - One-electron energy = -120.672448500740 - Two-electron energy = 36.798429748937 - Nuclear repulsion energy = 7.939130068334 + Total SCF energy = -75.934888683457 + One-electron energy = -120.672448500257 + Two-electron energy = 36.798429748745 + Nuclear repulsion energy = 7.939130068055 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5886 - 2 -1.2919 - 3 -0.6432 - 4 -0.5206 - 5 -0.4935 - 6 0.1298 - 7 0.2713 - 8 0.9163 - 9 1.0989 - 10 1.1432 - 11 1.1674 - 12 1.3653 - 13 1.4228 - 14 2.0520 - 15 2.0572 + 1 -20.5886 + 2 -1.2919 + 3 -0.6432 + 4 -0.5206 + 5 -0.4935 + 6 0.1298 + 7 0.2713 + 8 0.9163 + 9 1.0989 + 10 1.1432 + 11 1.1674 + 12 1.3653 + 13 1.4228 + 14 2.0520 + 15 2.0572 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.291927D+00 - MO Center= -1.1D-01, -2.6D-15, -1.1D-02, r^2= 5.1D-01 + MO Center= -1.1D-01, 9.8D-14, -1.1D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.484043 1 O s 6 0.476146 1 O s 1 -0.213964 1 O s Vector 3 Occ=2.000000D+00 E=-6.431596D-01 - MO Center= 8.9D-03, 1.5D-14, -1.9D-02, r^2= 8.4D-01 + MO Center= 8.9D-03, 4.3D-14, -1.9D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.449702 1 O px 7 0.289939 1 O px @@ -26293,7 +27173,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.228569 1 O s Vector 4 Occ=2.000000D+00 E=-5.206170D-01 - MO Center= 2.0D-01, 1.6D-13, -2.4D-02, r^2= 9.9D-01 + MO Center= 2.0D-01, -3.3D-13, -2.4D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.477825 1 O pz 9 0.372619 1 O pz @@ -26301,13 +27181,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.211615 3 H s 3 -0.173048 1 O px Vector 5 Occ=2.000000D+00 E=-4.934885D-01 - MO Center= -2.4D-02, -3.4D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.4D-02, -4.7D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647712 1 O py 8 0.502905 1 O py Vector 6 Occ=0.000000D+00 E= 1.297527D-01 - MO Center= 7.3D-01, 9.0D-15, -5.7D-01, r^2= 1.9D+00 + MO Center= 7.3D-01, 6.7D-14, -5.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.006865 3 H s 6 -0.768380 1 O s @@ -26316,7 +27196,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.220347 1 O px 18 0.182946 3 H s Vector 7 Occ=0.000000D+00 E= 2.712984D-01 - MO Center= -8.4D-01, -2.4D-14, -6.2D-01, r^2= 2.0D+00 + MO Center= -8.4D-01, 3.1D-14, -6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.673289 2 H s 6 -0.902687 1 O s @@ -26324,7 +27204,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.296513 1 O px 9 0.267752 1 O pz Vector 8 Occ=0.000000D+00 E= 9.163414D-01 - MO Center= 1.1D+00, 2.4D-14, -6.7D-01, r^2= 1.2D+00 + MO Center= 1.1D+00, -1.9D-14, -6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.278963 3 H s 18 -1.162488 3 H s @@ -26333,7 +27213,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.206437 1 O pz 3 0.175574 1 O px Vector 9 Occ=0.000000D+00 E= 1.098861D+00 - MO Center= -2.8D-01, -1.1D-14, -9.7D-02, r^2= 1.4D+00 + MO Center= -2.8D-01, 3.5D-14, -9.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.130197 2 H s 6 0.898137 1 O s @@ -26343,7 +27223,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.177528 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.143185D+00 - MO Center= -1.4D-01, -3.5D-13, 5.1D-01, r^2= 1.0D+00 + MO Center= -1.4D-01, 1.9D-12, 5.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.730960 1 O s 2 -0.807820 1 O s @@ -26353,22 +27233,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.164718 3 H s Vector 11 Occ=0.000000D+00 E= 1.167388D+00 - MO Center= -1.8D-02, 3.2D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.8D-02, -1.4D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040354 1 O py 4 -0.957319 1 O py Vector 12 Occ=0.000000D+00 E= 1.365264D+00 - MO Center= -1.5D-01, -2.0D-14, 1.4D-01, r^2= 1.2D+00 + MO Center= -1.5D-01, 2.3D-14, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.387207 1 O px 3 -0.999599 1 O px 17 0.830942 2 H s 6 -0.535402 1 O s - 19 -0.334677 3 H s 18 -0.195662 3 H s - 2 0.194976 1 O s + 19 -0.334677 3 H s 2 0.194976 1 O s + 18 -0.195662 3 H s Vector 13 Occ=0.000000D+00 E= 1.422756D+00 - MO Center= -8.7D-02, 1.2D-13, -4.0D-01, r^2= 1.2D+00 + MO Center= -8.7D-02, -1.2D-13, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.928938 1 O s 2 -1.248467 1 O s @@ -26378,14 +27258,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.302443 1 O px 13 -0.249423 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.051998D+00 - MO Center= -7.8D-03, -1.7D-13, 1.7D-01, r^2= 6.2D-01 + MO Center= -7.8D-03, 1.2D-13, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.997481 1 O dzz 10 -0.622040 1 O dxx 13 -0.331894 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.057154D+00 - MO Center= -5.0D-03, -2.9D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -5.0D-03, -1.6D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.557168 1 O dxy 14 0.757415 1 O dyz @@ -26393,13 +27273,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.130987526340 0.000000000000 1.410062830618 - 0.000000000000 9.207786152574 0.000000000000 - 1.410062830618 0.000000000000 6.076798626234 + 3.130987525983 0.000000000000 1.410062830625 + 0.000000000000 9.207786153204 0.000000000000 + 1.410062830625 0.000000000000 6.076798627221 Mulliken analysis of the total density -------------------------------------- @@ -26415,7 +27295,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.056405 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -26438,21 +27318,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9005625873 A.U. + Dipole moment 0.9005625872 A.U. DMX 0.0564048825 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8987944497 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9005625873 A.U. + Total dipole 0.9005625872 A.U. - Dipole moment 2.2890190771 Debye(s) - DMX 0.1433679945 DMXEFC 0.0000000000 + Dipole moment 2.2890190769 Debye(s) + DMX 0.1433679946 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2845248857 DMZEFC 0.0000000000 + DMZ -2.2845248855 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2890190771 DEBYE(S) + Total dipole 2.2890190769 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -26470,8 +27350,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -26485,7 +27365,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 15.0s + Forming initial guess at 28.7s Loading old vectors from job with title : @@ -26493,7 +27373,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 15.0s + Starting SCF solution at 28.7s @@ -26508,55 +27388,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9240783572 8.69D-02 3.34D-02 14.0 - 2 -75.9246630152 7.14D-03 2.52D-03 14.1 - 3 -75.9246706207 1.46D-05 5.98D-06 14.1 - 4 -75.9246706207 7.55D-08 2.97D-08 14.1 + 1 -75.9240783572 8.69D-02 3.34D-02 28.7 + 2 -75.9246630152 7.14D-03 2.52D-03 28.7 + 3 -75.9246706207 1.46D-05 5.98D-06 28.9 + 4 -75.9246706207 7.55D-08 2.97D-08 28.9 Final RHF results ------------------ - Total SCF energy = -75.924670620715 - One-electron energy = -120.207037590002 - Two-electron energy = 36.591936725923 - Nuclear repulsion energy = 7.690430243365 + Total SCF energy = -75.924670620717 + One-electron energy = -120.207037590301 + Two-electron energy = 36.591936726082 + Nuclear repulsion energy = 7.690430243502 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5946 - 2 -1.2798 - 3 -0.6308 - 4 -0.5134 - 5 -0.4929 - 6 0.1199 - 7 0.2617 - 8 0.9157 - 9 1.0737 - 10 1.1353 - 11 1.1670 - 12 1.3589 - 13 1.4166 - 14 2.0575 - 15 2.0631 + 1 -20.5946 + 2 -1.2798 + 3 -0.6308 + 4 -0.5134 + 5 -0.4929 + 6 0.1199 + 7 0.2617 + 8 0.9157 + 9 1.0737 + 10 1.1353 + 11 1.1670 + 12 1.3589 + 13 1.4166 + 14 2.0575 + 15 2.0631 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.279848D+00 - MO Center= -1.1D-01, -2.6D-15, 2.3D-05, r^2= 5.1D-01 + MO Center= -1.1D-01, 9.6D-14, 2.3D-05, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.486708 1 O s 6 0.486008 1 O s 1 -0.215142 1 O s Vector 3 Occ=2.000000D+00 E=-6.308483D-01 - MO Center= -1.9D-02, 2.2D-14, -2.2D-02, r^2= 8.6D-01 + MO Center= -1.9D-02, 3.9D-14, -2.2D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.442492 1 O px 7 0.290700 1 O px @@ -26565,7 +27445,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.150980 2 H s Vector 4 Occ=2.000000D+00 E=-5.133709D-01 - MO Center= 2.3D-01, 1.5D-13, -4.7D-02, r^2= 1.0D+00 + MO Center= 2.3D-01, -3.5D-13, -4.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.468333 1 O pz 9 0.367575 1 O pz @@ -26574,13 +27454,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.151786 1 O px Vector 5 Occ=2.000000D+00 E=-4.928945D-01 - MO Center= -2.4D-02, -2.4D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.4D-02, -4.4D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649165 1 O py 8 0.501377 1 O py Vector 6 Occ=0.000000D+00 E= 1.199174D-01 - MO Center= 7.3D-01, 8.3D-15, -5.7D-01, r^2= 1.9D+00 + MO Center= 7.3D-01, 5.8D-14, -5.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.975190 3 H s 6 -0.713446 1 O s @@ -26589,7 +27469,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.222384 1 O px 18 0.190223 3 H s Vector 7 Occ=0.000000D+00 E= 2.617093D-01 - MO Center= -8.4D-01, -2.6D-14, -6.1D-01, r^2= 1.9D+00 + MO Center= -8.4D-01, 2.9D-14, -6.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.605435 2 H s 6 -0.854611 1 O s @@ -26597,17 +27477,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.303378 1 O px 9 0.273616 1 O pz Vector 8 Occ=0.000000D+00 E= 9.156906D-01 - MO Center= 1.1D+00, 2.6D-14, -7.1D-01, r^2= 1.2D+00 + MO Center= 1.1D+00, -1.9D-14, -7.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.295854 3 H s 18 -1.168472 3 H s 6 -0.656578 1 O s 2 0.259415 1 O s - 12 0.212380 1 O dxz 5 -0.212062 1 O pz - 9 0.212025 1 O pz 3 0.173807 1 O px + 5 -0.212062 1 O pz 9 0.212025 1 O pz + 12 0.212380 1 O dxz 3 0.173807 1 O px 7 -0.166992 1 O px Vector 9 Occ=0.000000D+00 E= 1.073717D+00 - MO Center= -5.0D-01, 1.6D-13, -2.5D-01, r^2= 1.2D+00 + MO Center= -5.0D-01, -1.1D-13, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.197963 2 H s 17 -0.794055 2 H s @@ -26616,7 +27496,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.225170 1 O pz 13 -0.202178 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.135273D+00 - MO Center= 5.5D-04, -7.2D-13, 6.0D-01, r^2= 1.1D+00 + MO Center= 5.5D-04, 2.0D-12, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933603 1 O s 2 -0.950476 1 O s @@ -26626,13 +27506,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.190997 2 H s Vector 11 Occ=0.000000D+00 E= 1.167012D+00 - MO Center= -1.8D-02, 5.1D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.8D-02, -1.4D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041103 1 O py 4 -0.956345 1 O py Vector 12 Occ=0.000000D+00 E= 1.358890D+00 - MO Center= -1.2D-01, -1.6D-14, 1.8D-01, r^2= 1.2D+00 + MO Center= -1.2D-01, 1.9D-14, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.391012 1 O px 3 -0.992719 1 O px @@ -26641,7 +27521,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.179538 1 O s Vector 13 Occ=0.000000D+00 E= 1.416647D+00 - MO Center= -6.7D-02, 1.2D-13, -4.0D-01, r^2= 1.2D+00 + MO Center= -6.7D-02, -1.3D-13, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.767191 1 O s 2 -1.198233 1 O s @@ -26651,14 +27531,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.293924 1 O px 16 -0.255573 2 H s Vector 14 Occ=0.000000D+00 E= 2.057547D+00 - MO Center= -7.6D-03, -1.6D-13, 1.7D-01, r^2= 6.2D-01 + MO Center= -7.6D-03, 1.1D-13, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.994446 1 O dzz 10 -0.631293 1 O dxx 13 -0.323459 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.063083D+00 - MO Center= -5.4D-03, -2.9D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -5.4D-03, -1.6D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.555226 1 O dxy 14 0.761454 1 O dyz @@ -26670,9 +27550,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.321656290081 0.000000000000 1.453328598998 - 0.000000000000 9.765335611234 0.000000000000 - 1.453328598998 0.000000000000 6.443679321153 + 3.321656289288 0.000000000000 1.453328598929 + 0.000000000000 9.765335610953 0.000000000000 + 1.453328598929 0.000000000000 6.443679321665 Mulliken analysis of the total density -------------------------------------- @@ -26688,7 +27568,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.043762 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -26713,19 +27593,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9023651536 A.U. + Dipole moment 0.9023651535 A.U. DMX 0.0437618355 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9013033741 DMZEFC 0.0000000000 + DMZ -0.9013033740 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9023651536 A.U. + Total dipole 0.9023651535 A.U. - Dipole moment 2.2936007782 Debye(s) - DMX 0.1112323315 DMXEFC 0.0000000000 + Dipole moment 2.2936007781 Debye(s) + DMX 0.1112323316 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2909019836 DMZEFC 0.0000000000 + DMZ -2.2909019834 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2936007782 DEBYE(S) + Total dipole 2.2936007781 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -26743,8 +27623,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -26758,7 +27638,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 15.2s + Forming initial guess at 29.0s Loading old vectors from job with title : @@ -26766,7 +27646,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 15.2s + Starting SCF solution at 29.0s @@ -26781,64 +27661,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9118596528 8.17D-02 3.21D-02 14.2 - 2 -75.9124007699 2.10D-03 7.92D-04 14.2 - 3 -75.9124015013 2.48D-06 8.69D-07 14.3 - 4 -75.9124015013 7.56D-08 2.85D-08 14.3 + 1 -75.9118596528 8.17D-02 3.21D-02 29.0 + 2 -75.9124007699 2.10D-03 7.92D-04 29.0 + 3 -75.9124015013 2.48D-06 8.69D-07 29.2 + 4 -75.9124015013 7.56D-08 2.85D-08 29.2 Final RHF results ------------------ - Total SCF energy = -75.912401501338 - One-electron energy = -119.764243334782 - Two-electron energy = 36.394663602929 - Nuclear repulsion energy = 7.457178230515 + Total SCF energy = -75.912401501330 + One-electron energy = -119.764243334690 + Two-electron energy = 36.394663602918 + Nuclear repulsion energy = 7.457178230442 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6005 - 2 -1.2691 - 3 -0.6191 - 4 -0.5062 - 5 -0.4926 - 6 0.1102 - 7 0.2515 - 8 0.9163 - 9 1.0473 - 10 1.1305 - 11 1.1666 - 12 1.3547 - 13 1.4104 - 14 2.0627 - 15 2.0686 + 1 -20.6005 + 2 -1.2691 + 3 -0.6191 + 4 -0.5062 + 5 -0.4926 + 6 0.1102 + 7 0.2515 + 8 0.9163 + 9 1.0473 + 10 1.1305 + 11 1.1666 + 12 1.3547 + 13 1.4104 + 14 2.0627 + 15 2.0686 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.269065D+00 - MO Center= -1.0D-01, 3.4D-14, 1.1D-02, r^2= 5.1D-01 + MO Center= -1.0D-01, -7.1D-14, 1.1D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.494598 1 O s 2 0.489514 1 O s 1 -0.216330 1 O s Vector 3 Occ=2.000000D+00 E=-6.191026D-01 - MO Center= -4.8D-02, 7.3D-14, -2.6D-02, r^2= 8.9D-01 + MO Center= -4.8D-02, -3.2D-15, -2.6D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.435421 1 O px 7 0.291019 1 O px 5 0.260764 1 O pz 16 -0.259147 2 H s - 6 0.218771 1 O s 17 -0.162729 2 H s - 9 0.161987 1 O pz + 6 0.218771 1 O s 9 0.161987 1 O pz + 17 -0.162729 2 H s Vector 4 Occ=2.000000D+00 E=-5.062450D-01 - MO Center= 2.5D-01, -1.1D-13, -6.8D-02, r^2= 1.1D+00 + MO Center= 2.5D-01, 9.2D-14, -6.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.459039 1 O pz 9 0.362319 1 O pz @@ -26847,13 +27727,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.158378 1 O px Vector 5 Occ=2.000000D+00 E=-4.925772D-01 - MO Center= -2.4D-02, 5.2D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.4D-02, -3.1D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650728 1 O py 8 0.499722 1 O py Vector 6 Occ=0.000000D+00 E= 1.102062D-01 - MO Center= 7.4D-01, 1.8D-14, -5.6D-01, r^2= 1.9D+00 + MO Center= 7.4D-01, -8.0D-15, -5.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.944852 3 H s 6 -0.662483 1 O s @@ -26862,7 +27742,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.223918 1 O px 18 0.196815 3 H s Vector 7 Occ=0.000000D+00 E= 2.515407D-01 - MO Center= -8.4D-01, -2.7D-14, -6.1D-01, r^2= 1.9D+00 + MO Center= -8.4D-01, 6.8D-15, -6.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.539391 2 H s 6 -0.806628 1 O s @@ -26870,7 +27750,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.310179 1 O px 9 0.277843 1 O pz Vector 8 Occ=0.000000D+00 E= 9.162819D-01 - MO Center= 1.2D+00, 2.2D-14, -7.4D-01, r^2= 1.2D+00 + MO Center= 1.2D+00, -6.3D-15, -7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.306808 3 H s 18 -1.174328 3 H s @@ -26880,7 +27760,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.169475 1 O px Vector 9 Occ=0.000000D+00 E= 1.047257D+00 - MO Center= -6.2D-01, 1.5D-14, -3.2D-01, r^2= 1.1D+00 + MO Center= -6.2D-01, -5.0D-15, -3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.203608 2 H s 17 -0.884457 2 H s @@ -26889,7 +27769,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.186111 1 O pz 13 -0.163479 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.130461D+00 - MO Center= 4.3D-02, -2.3D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 4.3D-02, 4.1D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.034526 1 O s 2 -1.018025 1 O s @@ -26899,13 +27779,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.207865 3 H s Vector 11 Occ=0.000000D+00 E= 1.166567D+00 - MO Center= -1.9D-02, 1.2D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.9D-02, -3.8D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041915 1 O py 4 -0.955290 1 O py Vector 12 Occ=0.000000D+00 E= 1.354655D+00 - MO Center= -8.6D-02, -8.1D-15, 2.0D-01, r^2= 1.2D+00 + MO Center= -8.6D-02, 1.5D-15, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.376026 1 O px 3 -0.984696 1 O px @@ -26914,7 +27794,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.167516 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.410380D+00 - MO Center= -5.9D-02, 6.0D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -5.9D-02, 6.9D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.620442 1 O s 2 -1.152087 1 O s @@ -26924,14 +27804,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.310862 1 O px 16 -0.268260 2 H s Vector 14 Occ=0.000000D+00 E= 2.062667D+00 - MO Center= -7.4D-03, 4.0D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -7.4D-03, -5.4D-16, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.990910 1 O dzz 10 -0.641511 1 O dxx 13 -0.313713 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.068632D+00 - MO Center= -5.8D-03, -3.0D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -5.8D-03, -3.5D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.553811 1 O dxy 14 0.764398 1 O dyz @@ -26939,13 +27819,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.518110896308 0.000000000000 1.496594368865 - 0.000000000000 10.339712052883 0.000000000000 - 1.496594368865 0.000000000000 6.821601156576 + 3.518110895563 0.000000000000 1.496594368831 + 0.000000000000 10.339712053125 0.000000000000 + 1.496594368831 0.000000000000 6.821601157562 Mulliken analysis of the total density -------------------------------------- @@ -26968,7 +27848,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.902536 0.000000 -0.265581 2 2 0 0 -2.641777 0.000000 6.759638 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.396021 0.000000 -1.418318 2 0 2 0 -5.708713 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -26984,21 +27864,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9030852488 A.U. + Dipole moment 0.9030852487 A.U. DMX 0.0314780575 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9025364804 DMZEFC 0.0000000000 + DMZ -0.9025364803 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9030852488 A.U. + Total dipole 0.9030852487 A.U. - Dipole moment 2.2954310915 Debye(s) + Dipole moment 2.2954310913 Debye(s) DMX 0.0800098463 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2940362508 DMZEFC 0.0000000000 + DMZ -2.2940362507 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2954310915 DEBYE(S) + Total dipole 2.2954310913 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -27016,8 +27896,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -27031,7 +27911,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 15.3s + Forming initial guess at 29.3s Loading old vectors from job with title : @@ -27039,7 +27919,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 15.3s + Starting SCF solution at 29.3s @@ -27054,50 +27934,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.1442625368 1.96D+00 8.05D-01 14.3 - 2 -75.3424483636 6.02D-01 2.81D-01 14.3 - 3 -75.3671483455 1.63D-01 7.26D-02 14.3 - 4 -75.3693474508 7.24D-03 2.45D-03 14.4 - 5 -75.3693514033 9.89D-06 3.97D-06 14.4 - 6 -75.3693514033 1.87D-08 7.80D-09 14.5 + 1 -75.1442625367 1.96D+00 8.05D-01 29.3 + 2 -75.3424483635 6.02D-01 2.81D-01 29.3 + 3 -75.3671483455 1.63D-01 7.26D-02 29.3 + 4 -75.3693474507 7.24D-03 2.45D-03 29.4 + 5 -75.3693514032 9.89D-06 3.97D-06 29.5 + 6 -75.3693514032 1.87D-08 7.80D-09 29.6 Final RHF results ------------------ - Total SCF energy = -75.369351403291 - One-electron energy = -129.527857470516 - Two-electron energy = 40.639129746939 - Nuclear repulsion energy = 13.519376320285 + Total SCF energy = -75.369351403206 + One-electron energy = -129.527857470876 + Two-electron energy = 40.639129747075 + Nuclear repulsion energy = 13.519376320594 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5277 - 2 -1.5688 - 3 -0.8764 - 4 -0.6187 - 5 -0.5332 - 6 0.2425 - 7 0.3445 - 8 1.0365 - 9 1.1400 - 10 1.1515 - 11 1.3952 - 12 1.4871 - 13 1.8570 - 14 1.9845 - 15 1.9849 + 1 -20.5277 + 2 -1.5688 + 3 -0.8764 + 4 -0.6187 + 5 -0.5332 + 6 0.2425 + 7 0.3445 + 8 1.0365 + 9 1.1400 + 10 1.1515 + 11 1.3952 + 12 1.4871 + 13 1.8570 + 14 1.9845 + 15 1.9849 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568806D+00 - MO Center= -1.3D-01, 1.4D-14, -1.2D-01, r^2= 3.7D-01 + MO Center= -1.3D-01, -4.5D-14, -1.2D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.456906 1 O s 16 0.309927 2 H s @@ -27105,7 +27985,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.182516 1 O pz Vector 3 Occ=2.000000D+00 E=-8.764380D-01 - MO Center= 2.0D-01, 5.1D-14, -4.6D-02, r^2= 5.2D-01 + MO Center= 2.0D-01, -1.3D-14, -4.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.554437 1 O px 16 -0.282214 2 H s @@ -27113,7 +27993,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.195246 1 O s Vector 4 Occ=2.000000D+00 E=-6.186603D-01 - MO Center= -1.2D-02, 1.2D-14, 2.7D-01, r^2= 5.5D-01 + MO Center= -1.2D-02, 7.9D-14, 2.7D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.585946 1 O pz 9 0.373600 1 O pz @@ -27121,13 +28001,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.154625 3 H s Vector 5 Occ=2.000000D+00 E=-5.332064D-01 - MO Center= -2.0D-02, -1.6D-13, 7.0D-02, r^2= 5.8D-01 + MO Center= -2.0D-02, 1.4D-13, 7.0D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.653654 1 O py 8 0.495526 1 O py Vector 6 Occ=0.000000D+00 E= 2.424526D-01 - MO Center= 3.4D-01, 1.2D-13, -6.4D-01, r^2= 2.5D+00 + MO Center= 3.4D-01, -1.0D-13, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.955950 1 O s 19 -1.322976 3 H s @@ -27135,7 +28015,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.198634 1 O px Vector 7 Occ=0.000000D+00 E= 3.445080D-01 - MO Center= -2.6D-01, -5.1D-14, -5.6D-01, r^2= 2.8D+00 + MO Center= -2.6D-01, 1.6D-14, -5.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.628805 2 H s 19 -1.685442 3 H s @@ -27143,7 +28023,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.237137 1 O px Vector 8 Occ=0.000000D+00 E= 1.036548D+00 - MO Center= 2.8D-01, 5.1D-14, 3.9D-01, r^2= 1.2D+00 + MO Center= 2.8D-01, 4.6D-14, 3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.291046 1 O px 17 1.082451 2 H s @@ -27153,7 +28033,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.247160 1 O s 10 -0.162277 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.140020D+00 - MO Center= -1.1D-01, -1.7D-14, 1.7D-01, r^2= 1.2D+00 + MO Center= -1.1D-01, 6.3D-14, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.990862 3 H s 7 -0.887889 1 O px @@ -27163,13 +28043,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.204487 1 O dyy 15 -0.166037 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.151533D+00 - MO Center= -7.5D-03, -1.1D-13, 9.9D-02, r^2= 1.1D+00 + MO Center= -7.5D-03, -1.7D-13, 9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043902 1 O py 4 -0.951922 1 O py Vector 11 Occ=0.000000D+00 E= 1.395243D+00 - MO Center= 3.5D-01, 2.8D-15, -1.4D-01, r^2= 1.2D+00 + MO Center= 3.5D-01, 9.7D-16, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.443657 3 H s 7 -1.420929 1 O px @@ -27179,7 +28059,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.215907 1 O pz 12 0.214309 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.487057D+00 - MO Center= -1.2D-01, 5.5D-14, -2.5D-01, r^2= 1.6D+00 + MO Center= -1.2D-01, 7.5D-14, -2.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.076609 1 O s 17 -1.945755 2 H s @@ -27189,7 +28069,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.350186 3 H s 13 -0.311243 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.856969D+00 - MO Center= -2.3D-01, 1.7D-14, -2.9D-02, r^2= 7.5D-01 + MO Center= -2.3D-01, -1.5D-14, -2.9D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.585733 1 O s 17 -1.222425 2 H s @@ -27199,7 +28079,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.355441 1 O dzz 16 0.354792 2 H s Vector 14 Occ=0.000000D+00 E= 1.984528D+00 - MO Center= -1.1D-02, 7.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.1D-02, 5.0D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.953792 1 O dzz 13 -0.571238 1 O dyy @@ -27207,7 +28087,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.169515 2 H s Vector 15 Occ=0.000000D+00 E= 1.984903D+00 - MO Center= -1.3D-02, -5.4D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= -1.3D-02, -1.0D-13, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.719120 1 O dxy 14 0.203771 1 O dyz @@ -27219,9 +28099,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.151064859553 0.000000000000 0.693497418957 - 0.000000000000 3.409138836191 0.000000000000 - 0.693497418957 0.000000000000 2.258073976638 + 1.151064859972 0.000000000000 0.693497419000 + 0.000000000000 3.409138836049 0.000000000000 + 0.693497419000 0.000000000000 2.258073976077 Mulliken analysis of the total density -------------------------------------- @@ -27237,14 +28117,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.150709 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.737941 0.000000 0.265581 2 2 0 0 -3.278083 0.000000 2.234518 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.214155 0.000000 -0.648271 2 0 2 0 -4.876298 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -27263,18 +28143,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.7531735822 A.U. - DMX 0.1507093751 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7379411420 DMZEFC 0.0000000000 + DMX 0.1507093750 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7379411421 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7531735822 A.U. - Dipole moment 1.9143907622 Debye(s) - DMX 0.3830679172 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8756734687 DMZEFC 0.0000000000 + Dipole moment 1.9143907624 Debye(s) + DMX 0.3830679171 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8756734690 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9143907622 DEBYE(S) + Total dipole 1.9143907624 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -27292,8 +28172,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -27307,7 +28187,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 15.5s + Forming initial guess at 29.6s Loading old vectors from job with title : @@ -27315,7 +28195,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 15.5s + Starting SCF solution at 29.6s @@ -27330,48 +28210,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.5352547961 1.85D-01 7.02D-02 14.5 - 2 -75.5369325565 8.16D-03 3.38D-03 14.5 - 3 -75.5369387929 4.73D-05 1.80D-05 14.5 - 4 -75.5369387931 1.93D-08 7.24D-09 14.6 + 1 -75.5352547962 1.85D-01 7.02D-02 29.6 + 2 -75.5369325566 8.16D-03 3.38D-03 29.7 + 3 -75.5369387930 4.73D-05 1.80D-05 29.7 + 4 -75.5369387932 1.93D-08 7.24D-09 29.8 Final RHF results ------------------ - Total SCF energy = -75.536938793092 - One-electron energy = -128.560551238644 - Two-electron energy = 40.224072245758 - Nuclear repulsion energy = 12.799540199793 + Total SCF energy = -75.536938793156 + One-electron energy = -128.560551238145 + Two-electron energy = 40.224072245526 + Nuclear repulsion energy = 12.799540199462 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5256 - 2 -1.5390 - 3 -0.8528 - 4 -0.6113 - 5 -0.5275 - 6 0.2379 - 7 0.3417 - 8 1.0394 - 9 1.1281 - 10 1.1557 - 11 1.3668 - 12 1.4790 - 13 1.8199 - 14 1.9834 - 15 1.9873 + 1 -20.5256 + 2 -1.5390 + 3 -0.8528 + 4 -0.6113 + 5 -0.5275 + 6 0.2379 + 7 0.3417 + 8 1.0394 + 9 1.1281 + 10 1.1557 + 11 1.3668 + 12 1.4790 + 13 1.8199 + 14 1.9834 + 15 1.9873 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.539019D+00 - MO Center= -1.3D-01, 1.7D-14, -1.1D-01, r^2= 3.8D-01 + MO Center= -1.3D-01, -4.9D-14, -1.1D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.461583 1 O s 16 0.292501 2 H s @@ -27379,7 +28259,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.172506 1 O pz Vector 3 Occ=2.000000D+00 E=-8.527915D-01 - MO Center= 1.9D-01, 5.4D-14, -4.7D-02, r^2= 5.5D-01 + MO Center= 1.9D-01, -1.4D-14, -4.7D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.545569 1 O px 16 -0.275627 2 H s @@ -27387,7 +28267,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.195953 1 O s Vector 4 Occ=2.000000D+00 E=-6.113061D-01 - MO Center= -6.6D-03, 1.7D-15, 2.5D-01, r^2= 5.7D-01 + MO Center= -6.6D-03, 8.4D-14, 2.5D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.580325 1 O pz 9 0.379832 1 O pz @@ -27395,13 +28275,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.158315 3 H s Vector 5 Occ=2.000000D+00 E=-5.274597D-01 - MO Center= -2.1D-02, -1.5D-13, 7.3D-02, r^2= 5.9D-01 + MO Center= -2.1D-02, 1.3D-13, 7.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650086 1 O py 8 0.499495 1 O py Vector 6 Occ=0.000000D+00 E= 2.378837D-01 - MO Center= 3.8D-01, 1.1D-13, -6.4D-01, r^2= 2.4D+00 + MO Center= 3.8D-01, -9.7D-14, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.854471 1 O s 19 -1.318553 3 H s @@ -27409,7 +28289,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.211266 1 O px Vector 7 Occ=0.000000D+00 E= 3.417033D-01 - MO Center= -3.1D-01, -5.1D-14, -5.7D-01, r^2= 2.8D+00 + MO Center= -3.1D-01, 1.5D-14, -5.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.521706 2 H s 19 -1.549605 3 H s @@ -27417,7 +28297,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.242239 1 O px Vector 8 Occ=0.000000D+00 E= 1.039374D+00 - MO Center= 3.2D-01, 5.4D-14, 3.6D-01, r^2= 1.2D+00 + MO Center= 3.2D-01, 3.5D-14, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.291757 1 O px 17 0.918524 2 H s @@ -27427,7 +28307,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.166250 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.128094D+00 - MO Center= -3.1D-02, -8.6D-15, 1.6D-01, r^2= 1.3D+00 + MO Center= -3.1D-02, 5.7D-14, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.950890 3 H s 9 0.856755 1 O pz @@ -27437,13 +28317,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.228861 1 O dyy 15 -0.197656 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.155664D+00 - MO Center= -8.2D-03, -1.2D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -8.2D-03, -1.6D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042031 1 O py 4 -0.954596 1 O py Vector 11 Occ=0.000000D+00 E= 1.366758D+00 - MO Center= 2.6D-01, 7.5D-15, -8.2D-02, r^2= 1.3D+00 + MO Center= 2.6D-01, -1.1D-15, -8.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.501425 1 O px 19 -1.348254 3 H s @@ -27453,17 +28333,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.250966 1 O s 9 -0.212429 1 O pz Vector 12 Occ=0.000000D+00 E= 1.479019D+00 - MO Center= -9.2D-02, 5.5D-14, -2.7D-01, r^2= 1.6D+00 + MO Center= -9.2D-02, 7.9D-14, -2.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.888182 1 O s 17 -1.792584 2 H s 2 -1.590866 1 O s 9 -0.957927 1 O pz 10 -0.697352 1 O dxx 19 -0.614933 3 H s - 16 -0.420200 2 H s 15 -0.419840 1 O dzz + 15 -0.419840 1 O dzz 16 -0.420200 2 H s 18 -0.348661 3 H s 13 -0.304673 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.819911D+00 - MO Center= -2.7D-01, 2.1D-14, -6.2D-02, r^2= 7.5D-01 + MO Center= -2.7D-01, -1.6D-14, -6.2D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.537769 1 O s 17 -1.223568 2 H s @@ -27473,14 +28353,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.382654 1 O dxx 15 -0.284090 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.983377D+00 - MO Center= -9.2D-03, 3.2D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -9.2D-03, -3.7D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.978603 1 O dzz 13 -0.509377 1 O dyy 10 -0.477729 1 O dxx 16 0.158778 2 H s Vector 15 Occ=0.000000D+00 E= 1.987278D+00 - MO Center= -1.1D-02, -2.1D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.1D-02, -9.1D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.703755 1 O dxy 14 0.306998 1 O dyz @@ -27492,9 +28372,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.266517670892 0.000000000000 0.728896669951 - 0.000000000000 3.747937515982 0.000000000000 - 0.728896669951 0.000000000000 2.481419845091 + 1.266517671375 0.000000000000 0.728896670024 + 0.000000000000 3.747937516149 0.000000000000 + 0.728896670024 0.000000000000 2.481419844774 Mulliken analysis of the total density -------------------------------------- @@ -27510,14 +28390,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.147784 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.756513 0.000000 0.230170 2 2 0 0 -3.255327 0.000000 2.456129 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.231857 0.000000 -0.682415 2 0 2 0 -4.945105 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -27535,19 +28415,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7708127339 A.U. + Dipole moment 0.7708127340 A.U. DMX 0.1477837220 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7565132135 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7565132136 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7708127339 A.U. + Total dipole 0.7708127340 A.U. - Dipole moment 1.9592253527 Debye(s) + Dipole moment 1.9592253530 Debye(s) DMX 0.3756315927 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9228793226 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9228793229 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9592253527 DEBYE(S) + Total dipole 1.9592253530 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -27565,8 +28445,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -27580,7 +28460,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 15.6s + Forming initial guess at 29.9s Loading old vectors from job with title : @@ -27588,7 +28468,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 15.6s + Starting SCF solution at 29.9s @@ -27603,48 +28483,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.6625375233 1.78D-01 7.08D-02 14.6 - 2 -75.6641227234 8.27D-03 3.43D-03 14.7 - 3 -75.6641292747 2.53D-05 9.04D-06 14.7 - 4 -75.6641292747 6.30D-08 4.42D-08 14.7 + 1 -75.6625375232 1.78D-01 7.08D-02 29.9 + 2 -75.6641227232 8.27D-03 3.43D-03 29.9 + 3 -75.6641292746 2.53D-05 9.04D-06 30.0 + 4 -75.6641292746 6.30D-08 4.42D-08 30.1 Final RHF results ------------------ - Total SCF energy = -75.664129274740 - One-electron energy = -127.653221787841 - Two-electron energy = 39.833966919853 - Nuclear repulsion energy = 12.155125593248 + Total SCF energy = -75.664129274604 + One-electron energy = -127.653221788831 + Two-electron energy = 39.833966920263 + Nuclear repulsion energy = 12.155125593964 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5266 - 2 -1.5098 - 3 -0.8300 - 4 -0.6041 - 5 -0.5222 - 6 0.2327 - 7 0.3384 - 8 1.0376 - 9 1.1185 - 10 1.1590 - 11 1.3437 - 12 1.4713 - 13 1.7751 - 14 1.9849 - 15 1.9907 + 1 -20.5266 + 2 -1.5098 + 3 -0.8300 + 4 -0.6041 + 5 -0.5222 + 6 0.2327 + 7 0.3384 + 8 1.0376 + 9 1.1185 + 10 1.1590 + 11 1.3437 + 12 1.4713 + 13 1.7751 + 14 1.9849 + 15 1.9907 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.509775D+00 - MO Center= -1.3D-01, 1.9D-14, -1.1D-01, r^2= 4.0D-01 + MO Center= -1.3D-01, -5.3D-14, -1.1D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465030 1 O s 6 0.275893 1 O s @@ -27652,7 +28532,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.162450 1 O pz Vector 3 Occ=2.000000D+00 E=-8.299740D-01 - MO Center= 1.9D-01, 5.6D-14, -4.7D-02, r^2= 5.7D-01 + MO Center= 1.9D-01, -1.5D-14, -4.7D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.537250 1 O px 16 -0.270080 2 H s @@ -27660,7 +28540,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.196772 1 O s Vector 4 Occ=2.000000D+00 E=-6.040508D-01 - MO Center= 2.0D-04, -8.5D-15, 2.4D-01, r^2= 6.0D-01 + MO Center= 2.0D-04, 9.0D-14, 2.4D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.574591 1 O pz 9 0.385105 1 O pz @@ -27668,13 +28548,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.162241 3 H s Vector 5 Occ=2.000000D+00 E=-5.222259D-01 - MO Center= -2.1D-02, -1.4D-13, 7.6D-02, r^2= 5.9D-01 + MO Center= -2.1D-02, 1.3D-13, 7.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647260 1 O py 8 0.502645 1 O py Vector 6 Occ=0.000000D+00 E= 2.326715D-01 - MO Center= 4.2D-01, 1.1D-13, -6.4D-01, r^2= 2.4D+00 + MO Center= 4.2D-01, -9.0D-14, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.752941 1 O s 19 -1.311491 3 H s @@ -27682,7 +28562,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.223966 1 O px Vector 7 Occ=0.000000D+00 E= 3.384383D-01 - MO Center= -3.7D-01, -5.0D-14, -5.9D-01, r^2= 2.7D+00 + MO Center= -3.7D-01, 1.4D-14, -5.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.424183 2 H s 19 -1.420960 3 H s @@ -27690,7 +28570,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.247499 1 O px Vector 8 Occ=0.000000D+00 E= 1.037600D+00 - MO Center= 3.6D-01, 5.2D-14, 2.7D-01, r^2= 1.2D+00 + MO Center= 3.6D-01, 1.9D-14, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.228741 1 O px 18 -0.731034 3 H s @@ -27699,7 +28579,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.439098 1 O s 10 -0.157781 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.118455D+00 - MO Center= 5.5D-02, 7.0D-16, 1.9D-01, r^2= 1.4D+00 + MO Center= 5.5D-02, 7.4D-14, 1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.928539 1 O pz 18 0.848941 3 H s @@ -27709,13 +28589,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.229099 1 O dzz 16 0.179554 2 H s Vector 10 Occ=0.000000D+00 E= 1.158974D+00 - MO Center= -9.0D-03, -1.3D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -9.0D-03, -1.6D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040526 1 O py 4 -0.956734 1 O py Vector 11 Occ=0.000000D+00 E= 1.343651D+00 - MO Center= 1.7D-01, 1.3D-14, -1.8D-02, r^2= 1.3D+00 + MO Center= 1.7D-01, -4.6D-15, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.548650 1 O px 19 -1.231546 3 H s @@ -27725,7 +28605,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.205200 1 O pz 2 -0.154697 1 O s Vector 12 Occ=0.000000D+00 E= 1.471349D+00 - MO Center= -6.8D-02, 5.5D-14, -2.9D-01, r^2= 1.5D+00 + MO Center= -6.8D-02, 8.1D-14, -2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.691535 1 O s 17 -1.646968 2 H s @@ -27735,7 +28615,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.351489 3 H s 13 -0.296225 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.775101D+00 - MO Center= -3.1D-01, 2.4D-14, -9.4D-02, r^2= 7.4D-01 + MO Center= -3.1D-01, -1.5D-14, -9.4D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.484134 1 O s 17 -1.226696 2 H s @@ -27745,14 +28625,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.318545 1 O pz 10 0.299068 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.984918D+00 - MO Center= -8.7D-03, 2.7D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -8.7D-03, -3.6D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.992207 1 O dzz 10 -0.513345 1 O dxx 13 -0.464035 1 O dyy 6 -0.171821 1 O s Vector 15 Occ=0.000000D+00 E= 1.990661D+00 - MO Center= -8.5D-03, -2.1D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -8.5D-03, -6.2D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.686532 1 O dxy 14 0.390979 1 O dyz @@ -27764,9 +28644,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.387756324717 0.000000000000 0.764295922433 - 0.000000000000 4.103563178764 0.000000000000 - 0.764295922433 0.000000000000 2.715806854047 + 1.387756324950 0.000000000000 0.764295922444 + 0.000000000000 4.103563178340 0.000000000000 + 0.764295922444 0.000000000000 2.715806853390 Mulliken analysis of the total density -------------------------------------- @@ -27782,14 +28662,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.143669 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.774795 0.000000 0.194759 2 2 0 0 -3.227610 0.000000 2.688697 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.248888 0.000000 -0.716560 2 0 2 0 -5.011667 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -27809,17 +28689,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7880020511 A.U. DMX 0.1436686907 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7747945146 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7880020511 A.U. - Dipole moment 2.0029165692 Debye(s) + Dipole moment 2.0029165693 Debye(s) DMX 0.3651721474 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9693461062 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9693461063 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0029165692 DEBYE(S) + Total dipole 2.0029165693 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -27837,8 +28717,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -27852,7 +28732,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 15.8s + Forming initial guess at 30.2s Loading old vectors from job with title : @@ -27860,7 +28740,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 15.8s + Starting SCF solution at 30.2s @@ -27875,48 +28755,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7582982377 1.69D-01 6.99D-02 14.8 - 2 -75.7597818979 8.35D-03 3.49D-03 14.8 - 3 -75.7597887811 2.69D-05 1.04D-05 14.8 - 4 -75.7597887811 7.70D-08 5.37D-08 14.9 + 1 -75.7582982376 1.69D-01 6.99D-02 30.2 + 2 -75.7597818979 8.35D-03 3.49D-03 30.2 + 3 -75.7597887811 2.69D-05 1.04D-05 30.3 + 4 -75.7597887811 7.70D-08 5.37D-08 30.4 Final RHF results ------------------ - Total SCF energy = -75.759788781147 - One-electron energy = -126.801645003454 - Two-electron energy = 39.467292551613 - Nuclear repulsion energy = 11.574563670693 + Total SCF energy = -75.759788781116 + One-electron energy = -126.801645003645 + Two-electron energy = 39.467292551682 + Nuclear repulsion energy = 11.574563670846 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5297 - 2 -1.4815 - 3 -0.8080 - 4 -0.5968 - 5 -0.5175 - 6 0.2268 - 7 0.3347 - 8 1.0300 - 9 1.1134 - 10 1.1616 - 11 1.3247 - 12 1.4642 - 13 1.7236 - 14 1.9885 - 15 1.9950 + 1 -20.5297 + 2 -1.4815 + 3 -0.8080 + 4 -0.5968 + 5 -0.5175 + 6 0.2268 + 7 0.3347 + 8 1.0300 + 9 1.1134 + 10 1.1616 + 11 1.3247 + 12 1.4642 + 13 1.7236 + 14 1.9885 + 15 1.9950 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.481507D+00 - MO Center= -1.3D-01, 2.2D-14, -1.0D-01, r^2= 4.1D-01 + MO Center= -1.3D-01, -5.7D-14, -1.0D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467514 1 O s 6 0.303941 1 O s @@ -27924,7 +28804,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.152354 1 O pz Vector 3 Occ=2.000000D+00 E=-8.080265D-01 - MO Center= 1.8D-01, 5.8D-14, -4.7D-02, r^2= 6.0D-01 + MO Center= 1.8D-01, -1.5D-14, -4.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.529308 1 O px 16 -0.265605 2 H s @@ -27932,7 +28812,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.197677 1 O s Vector 4 Occ=2.000000D+00 E=-5.968454D-01 - MO Center= 8.3D-03, -1.9D-14, 2.2D-01, r^2= 6.2D-01 + MO Center= 8.3D-03, 9.5D-14, 2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.568628 1 O pz 9 0.389348 1 O pz @@ -27940,13 +28820,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.166383 3 H s Vector 5 Occ=2.000000D+00 E=-5.174585D-01 - MO Center= -2.1D-02, -1.3D-13, 7.9D-02, r^2= 5.9D-01 + MO Center= -2.1D-02, 1.2D-13, 7.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645100 1 O py 8 0.505067 1 O py Vector 6 Occ=0.000000D+00 E= 2.267856D-01 - MO Center= 4.5D-01, 1.0D-13, -6.4D-01, r^2= 2.4D+00 + MO Center= 4.5D-01, -8.3D-14, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.652063 1 O s 19 -1.300816 3 H s @@ -27954,7 +28834,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.236235 1 O px 5 -0.157548 1 O pz Vector 7 Occ=0.000000D+00 E= 3.346868D-01 - MO Center= -4.3D-01, -4.9D-14, -6.0D-01, r^2= 2.7D+00 + MO Center= -4.3D-01, 1.2D-14, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.333767 2 H s 19 -1.299697 3 H s @@ -27962,7 +28842,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.252880 1 O px Vector 8 Occ=0.000000D+00 E= 1.029998D+00 - MO Center= 4.1D-01, 4.6D-14, 1.4D-01, r^2= 1.2D+00 + MO Center= 4.1D-01, 1.7D-15, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.081693 1 O px 18 -0.898781 3 H s @@ -27972,7 +28852,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.181775 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.113382D+00 - MO Center= 1.3D-01, 1.3D-14, 2.6D-01, r^2= 1.4D+00 + MO Center= 1.3D-01, 9.7D-14, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.980183 1 O pz 6 0.751034 1 O s @@ -27982,13 +28862,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.253858 1 O dzz 12 -0.214281 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.161592D+00 - MO Center= -9.8D-03, -1.4D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -9.8D-03, -1.6D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039352 1 O py 4 -0.958387 1 O py Vector 11 Occ=0.000000D+00 E= 1.324689D+00 - MO Center= 7.7D-02, 2.0D-14, 4.5D-02, r^2= 1.4D+00 + MO Center= 7.7D-02, -1.0D-14, 4.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.562861 1 O px 19 -1.101490 3 H s @@ -27998,7 +28878,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.190912 1 O pz Vector 12 Occ=0.000000D+00 E= 1.464165D+00 - MO Center= -4.3D-02, 5.4D-14, -3.1D-01, r^2= 1.5D+00 + MO Center= -4.3D-02, 8.2D-14, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.485020 1 O s 2 -1.536205 1 O s @@ -28008,7 +28888,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.356798 3 H s 13 -0.285807 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.723648D+00 - MO Center= -3.5D-01, 2.4D-14, -1.3D-01, r^2= 7.5D-01 + MO Center= -3.5D-01, -1.2D-14, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.445989 1 O s 17 -1.241193 2 H s @@ -28018,14 +28898,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.345676 1 O pz 10 0.220575 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.988497D+00 - MO Center= -8.6D-03, 2.4D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -8.6D-03, -3.4D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999740 1 O dzz 10 -0.536028 1 O dxx 13 -0.432266 1 O dyy 6 -0.221372 1 O s Vector 15 Occ=0.000000D+00 E= 1.995019D+00 - MO Center= -6.8D-03, -2.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -6.8D-03, -6.0D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.669644 1 O dxy 14 0.458047 1 O dyz @@ -28033,13 +28913,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.514780821028 0.000000000000 0.799695176400 - 0.000000000000 4.476015824535 0.000000000000 - 0.799695176400 0.000000000000 2.961235003507 + 1.514780821319 0.000000000000 0.799695176442 + 0.000000000000 4.476015824438 0.000000000000 + 0.799695176442 0.000000000000 2.961235003120 Mulliken analysis of the total density -------------------------------------- @@ -28055,14 +28935,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.138324 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.792580 0.000000 0.159349 2 2 0 0 -3.195288 0.000000 2.932219 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.264883 0.000000 -0.750705 2 0 2 0 -5.076146 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -28078,21 +28958,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8045596284 A.U. DMX 0.1383239222 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7925797677 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7925797678 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8045596284 A.U. - Dipole moment 2.0450020509 Debye(s) - DMX 0.3515869982 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0145520522 DMZEFC 0.0000000000 + Dipole moment 2.0450020511 Debye(s) + DMX 0.3515869981 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0145520523 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0450020509 DEBYE(S) + Total dipole 2.0450020511 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -28110,8 +28990,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -28125,7 +29005,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 15.9s + Forming initial guess at 30.5s Loading old vectors from job with title : @@ -28133,7 +29013,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 15.9s + Starting SCF solution at 30.5s @@ -28148,55 +29028,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8293417098 1.60D-01 6.79D-02 14.9 - 2 -75.8307181847 8.37D-03 3.52D-03 14.9 - 3 -75.8307253279 2.92D-05 1.20D-05 15.0 - 4 -75.8307253279 9.55D-08 6.31D-08 15.0 + 1 -75.8293417098 1.60D-01 6.79D-02 30.5 + 2 -75.8307181848 8.37D-03 3.52D-03 30.5 + 3 -75.8307253279 2.92D-05 1.20D-05 30.6 + 4 -75.8307253280 9.55D-08 6.31D-08 30.7 Final RHF results ------------------ - Total SCF energy = -75.830725327925 - One-electron energy = -126.001733072043 - Two-electron energy = 39.122427393861 - Nuclear repulsion energy = 11.048580350257 + Total SCF energy = -75.830725327955 + One-electron energy = -126.001733071532 + Two-electron energy = 39.122427393629 + Nuclear repulsion energy = 11.048580349947 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5342 - 2 -1.4545 - 3 -0.7870 - 4 -0.5897 - 5 -0.5131 - 6 0.2202 - 7 0.3304 - 8 1.0175 - 9 1.1129 - 10 1.1636 - 11 1.3084 - 12 1.4575 - 13 1.6676 - 14 1.9936 - 15 2.0003 + 1 -20.5342 + 2 -1.4545 + 3 -0.7870 + 4 -0.5897 + 5 -0.5131 + 6 0.2202 + 7 0.3304 + 8 1.0175 + 9 1.1129 + 10 1.1636 + 11 1.3084 + 12 1.4575 + 13 1.6676 + 14 1.9936 + 15 2.0003 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.454516D+00 - MO Center= -1.3D-01, 2.5D-14, -9.5D-02, r^2= 4.3D-01 + MO Center= -1.3D-01, -6.1D-14, -9.5D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469322 1 O s 6 0.330343 1 O s 16 0.243329 2 H s 1 -0.209219 1 O s Vector 3 Occ=2.000000D+00 E=-7.869683D-01 - MO Center= 1.7D-01, 6.1D-14, -4.6D-02, r^2= 6.3D-01 + MO Center= 1.7D-01, -1.4D-14, -4.6D-02, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.521622 1 O px 16 -0.262179 2 H s @@ -28204,7 +29084,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.198640 1 O s Vector 4 Occ=2.000000D+00 E=-5.896577D-01 - MO Center= 1.8D-02, -2.8D-14, 2.0D-01, r^2= 6.5D-01 + MO Center= 1.8D-02, 1.0D-13, 2.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.562363 1 O pz 9 0.392518 1 O pz @@ -28212,13 +29092,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.164125 1 O s Vector 5 Occ=2.000000D+00 E=-5.131296D-01 - MO Center= -2.1D-02, -1.2D-13, 8.3D-02, r^2= 6.0D-01 + MO Center= -2.1D-02, 1.1D-13, 8.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643537 1 O py 8 0.506839 1 O py Vector 6 Occ=0.000000D+00 E= 2.202209D-01 - MO Center= 4.9D-01, 9.5D-14, -6.4D-01, r^2= 2.3D+00 + MO Center= 4.9D-01, -7.7D-14, -6.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.552656 1 O s 19 -1.286035 3 H s @@ -28226,7 +29106,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.247623 1 O px 5 -0.169777 1 O pz Vector 7 Occ=0.000000D+00 E= 3.304255D-01 - MO Center= -4.9D-01, -4.7D-14, -6.1D-01, r^2= 2.6D+00 + MO Center= -4.9D-01, 1.0D-14, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.248626 2 H s 19 -1.186120 3 H s @@ -28234,7 +29114,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.258381 1 O px Vector 8 Occ=0.000000D+00 E= 1.017483D+00 - MO Center= 4.6D-01, 4.0D-14, -3.0D-03, r^2= 1.2D+00 + MO Center= 4.6D-01, -1.1D-14, -3.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.010037 3 H s 7 -0.887196 1 O px @@ -28244,23 +29124,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.221476 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.112878D+00 - MO Center= 1.9D-01, 2.6D-14, 3.4D-01, r^2= 1.3D+00 + MO Center= 1.9D-01, 1.2D-13, 3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.989970 1 O pz 6 0.838590 1 O s 2 -0.662245 1 O s 5 -0.600939 1 O pz 19 -0.542158 3 H s 18 0.536936 3 H s - 16 0.401700 2 H s 7 0.399735 1 O px + 7 0.399735 1 O px 16 0.401700 2 H s 13 -0.273347 1 O dyy 15 -0.269532 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.163625D+00 - MO Center= -1.1D-02, -1.5D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, -1.6D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038480 1 O py 4 -0.959605 1 O py Vector 11 Occ=0.000000D+00 E= 1.308421D+00 - MO Center= -5.6D-03, 3.0D-14, 1.0D-01, r^2= 1.3D+00 + MO Center= -5.6D-03, -1.6D-14, 1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.546619 1 O px 17 0.989816 2 H s @@ -28270,7 +29150,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.170122 1 O pz Vector 12 Occ=0.000000D+00 E= 1.457505D+00 - MO Center= -1.6D-02, 5.3D-14, -3.2D-01, r^2= 1.5D+00 + MO Center= -1.6D-02, 8.2D-14, -3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.265408 1 O s 2 -1.494210 1 O s @@ -28280,24 +29160,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.363847 3 H s 13 -0.272760 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.667607D+00 - MO Center= -4.0D-01, 2.3D-14, -1.6D-01, r^2= 7.6D-01 + MO Center= -4.0D-01, -9.0D-15, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.443492 1 O s 17 -1.273172 2 H s 2 -0.811668 1 O s 16 0.693639 2 H s - 7 -0.689127 1 O px 3 0.685815 1 O px + 3 0.685815 1 O px 7 -0.689127 1 O px 12 0.566052 1 O dxz 13 -0.450355 1 O dyy 5 0.362329 1 O pz 19 0.215325 3 H s Vector 14 Occ=0.000000D+00 E= 1.993572D+00 - MO Center= -8.5D-03, 2.2D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -8.5D-03, -3.3D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004023 1 O dzz 10 -0.550761 1 O dxx 13 -0.410366 1 O dyy 6 -0.245134 1 O s Vector 15 Occ=0.000000D+00 E= 2.000260D+00 - MO Center= -5.4D-03, -2.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -5.4D-03, -5.9D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.654246 1 O dxy 14 0.511116 1 O dyz @@ -28305,13 +29185,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.647591159825 0.000000000000 0.835094431855 - 0.000000000000 4.865295453296 0.000000000000 - 0.835094431855 0.000000000000 3.217704293471 + 1.647591160177 0.000000000000 0.835094431926 + 0.000000000000 4.865295453557 0.000000000000 + 0.835094431926 0.000000000000 3.217704293380 Mulliken analysis of the total density -------------------------------------- @@ -28327,14 +29207,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.131813 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.809626 0.000000 0.123938 2 2 0 0 -3.158856 0.000000 3.186697 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.279568 0.000000 -0.784850 2 0 2 0 -5.138657 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -28350,21 +29230,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8202860711 A.U. + Dipole moment 0.8202860712 A.U. DMX 0.1318128099 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8096262234 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8202860711 A.U. + Total dipole 0.8202860712 A.U. - Dipole moment 2.0849749833 Debye(s) + Dipole moment 2.0849749835 Debye(s) DMX 0.3350372764 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0578801482 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0578801484 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0849749833 DEBYE(S) + Total dipole 2.0849749835 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -28382,8 +29262,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -28397,7 +29277,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 16.1s + Forming initial guess at 30.8s Loading old vectors from job with title : @@ -28405,7 +29285,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 16.1s + Starting SCF solution at 30.8s @@ -28420,55 +29300,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8809299500 1.51D-01 6.49D-02 15.0 - 2 -75.8821980779 8.34D-03 3.53D-03 15.1 - 3 -75.8822054629 3.14D-05 1.32D-05 15.1 - 4 -75.8822054630 2.51D-08 1.28D-08 15.2 + 1 -75.8809299500 1.51D-01 6.49D-02 30.7 + 2 -75.8821980778 8.34D-03 3.53D-03 30.8 + 3 -75.8822054629 3.14D-05 1.32D-05 30.9 + 4 -75.8822054630 2.51D-08 1.28D-08 31.0 Final RHF results ------------------ - Total SCF energy = -75.882205463003 - One-electron energy = -125.249574633054 - Two-electron energy = 38.797722355451 - Nuclear repulsion energy = 10.569646814600 + Total SCF energy = -75.882205462952 + One-electron energy = -125.249574633787 + Two-electron energy = 38.797722355760 + Nuclear repulsion energy = 10.569646815076 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5396 - 2 -1.4290 - 3 -0.7668 - 4 -0.5825 - 5 -0.5092 - 6 0.2130 - 7 0.3256 - 8 1.0025 - 9 1.1152 - 10 1.1652 - 11 1.2934 - 12 1.4513 - 13 1.6099 - 14 1.9997 - 15 2.0062 + 1 -20.5396 + 2 -1.4290 + 3 -0.7668 + 4 -0.5825 + 5 -0.5092 + 6 0.2130 + 7 0.3256 + 8 1.0025 + 9 1.1152 + 10 1.1652 + 11 1.2934 + 12 1.4513 + 13 1.6099 + 14 1.9997 + 15 2.0062 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.429004D+00 - MO Center= -1.3D-01, 2.8D-14, -8.8D-02, r^2= 4.4D-01 + MO Center= -1.3D-01, -6.5D-14, -8.8D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470722 1 O s 6 0.354887 1 O s 16 0.228617 2 H s 1 -0.208708 1 O s Vector 3 Occ=2.000000D+00 E=-7.668069D-01 - MO Center= 1.6D-01, 6.2D-14, -4.6D-02, r^2= 6.5D-01 + MO Center= 1.6D-01, -1.4D-14, -4.6D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514111 1 O px 7 0.264245 1 O px @@ -28476,7 +29356,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.199602 1 O s Vector 4 Occ=2.000000D+00 E=-5.824693D-01 - MO Center= 2.9D-02, -3.8D-14, 1.8D-01, r^2= 6.8D-01 + MO Center= 2.9D-02, 1.0D-13, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.555755 1 O pz 9 0.394612 1 O pz @@ -28484,13 +29364,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.161168 1 O s Vector 5 Occ=2.000000D+00 E=-5.092248D-01 - MO Center= -2.1D-02, -1.2D-13, 8.6D-02, r^2= 6.0D-01 + MO Center= -2.1D-02, 1.0D-13, 8.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642510 1 O py 8 0.508030 1 O py Vector 6 Occ=0.000000D+00 E= 2.129966D-01 - MO Center= 5.3D-01, 8.8D-14, -6.3D-01, r^2= 2.3D+00 + MO Center= 5.3D-01, -7.0D-14, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.455556 1 O s 19 -1.267064 3 H s @@ -28499,7 +29379,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.151237 1 O px Vector 7 Occ=0.000000D+00 E= 3.256302D-01 - MO Center= -5.5D-01, -4.5D-14, -6.1D-01, r^2= 2.5D+00 + MO Center= -5.5D-01, 8.3D-15, -6.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.167426 2 H s 19 -1.080541 3 H s @@ -28507,33 +29387,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.264023 1 O px Vector 8 Occ=0.000000D+00 E= 1.002479D+00 - MO Center= 5.3D-01, 3.5D-14, -1.2D-01, r^2= 1.2D+00 + MO Center= 5.3D-01, -1.6D-14, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.071300 3 H s 19 -0.700102 3 H s - 7 -0.696831 1 O px 6 0.507904 1 O s + 18 1.071300 3 H s 7 -0.696831 1 O px + 19 -0.700102 3 H s 6 0.507904 1 O s 16 -0.415970 2 H s 5 0.267503 1 O pz 9 -0.266816 1 O pz 12 -0.243765 1 O dxz 17 -0.171401 2 H s Vector 9 Occ=0.000000D+00 E= 1.115151D+00 - MO Center= 2.3D-01, 3.2D-14, 4.0D-01, r^2= 1.3D+00 + MO Center= 2.3D-01, 1.3D-13, 4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.969115 1 O pz 6 0.948078 1 O s 2 -0.694928 1 O s 5 -0.614402 1 O pz - 19 -0.516644 3 H s 7 0.514472 1 O px + 7 0.514472 1 O px 19 -0.516644 3 H s 16 0.452396 2 H s 18 0.412204 3 H s 13 -0.281964 1 O dyy 15 -0.279901 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.165168D+00 - MO Center= -1.1D-02, -1.6D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, -1.7D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037883 1 O py 4 -0.960432 1 O py Vector 11 Occ=0.000000D+00 E= 1.293355D+00 - MO Center= -7.9D-02, 4.1D-14, 1.4D-01, r^2= 1.3D+00 + MO Center= -7.9D-02, -2.3D-14, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.500954 1 O px 17 0.870814 2 H s @@ -28542,7 +29422,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.545916 1 O pz 18 0.227996 3 H s Vector 12 Occ=0.000000D+00 E= 1.451321D+00 - MO Center= 1.4D-02, 5.1D-14, -3.2D-01, r^2= 1.4D+00 + MO Center= 1.4D-02, 8.1D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.025505 1 O s 2 -1.439580 1 O s @@ -28552,7 +29432,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.372244 3 H s 5 0.292134 1 O pz Vector 13 Occ=0.000000D+00 E= 1.609883D+00 - MO Center= -4.5D-01, 2.1D-14, -1.9D-01, r^2= 7.9D-01 + MO Center= -4.5D-01, -4.5D-15, -1.9D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.500837 1 O s 17 -1.326798 2 H s @@ -28562,14 +29442,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.369987 1 O pz 19 0.227845 3 H s Vector 14 Occ=0.000000D+00 E= 1.999701D+00 - MO Center= -8.4D-03, 2.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -8.4D-03, -3.1D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006456 1 O dzz 10 -0.560766 1 O dxx 13 -0.395263 1 O dyy 6 -0.252005 1 O s Vector 15 Occ=0.000000D+00 E= 2.006246D+00 - MO Center= -4.3D-03, -2.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -4.3D-03, -6.2D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.640806 1 O dxy 14 0.552945 1 O dyz @@ -28581,9 +29461,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.786187341108 0.000000000000 0.870493688796 - 0.000000000000 5.271402065046 0.000000000000 - 0.870493688796 0.000000000000 3.485214723938 + 1.786187341164 0.000000000000 0.870493688806 + 0.000000000000 5.271402064638 0.000000000000 + 0.870493688806 0.000000000000 3.485214723474 Mulliken analysis of the total density -------------------------------------- @@ -28599,14 +29479,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.124262 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.825690 0.000000 0.088527 2 2 0 0 -3.118916 0.000000 3.452131 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.292742 0.000000 -0.818994 2 0 2 0 -5.199291 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -28626,17 +29506,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8349878812 A.U. DMX 0.1242616401 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8256898973 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8349878812 A.U. - Dipole moment 2.1223435396 Debye(s) + Dipole moment 2.1223435397 Debye(s) DMX 0.3158439721 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.0987102434 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1223435396 DEBYE(S) + Total dipole 2.1223435397 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -28654,8 +29534,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -28669,7 +29549,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 16.2s + Forming initial guess at 31.1s Loading old vectors from job with title : @@ -28677,7 +29557,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 16.2s + Starting SCF solution at 31.1s @@ -28692,55 +29572,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9171639275 1.42D-01 6.10D-02 15.2 - 2 -75.9183267347 8.27D-03 3.51D-03 15.2 - 3 -75.9183342600 3.48D-05 1.50D-05 15.2 - 4 -75.9183342601 2.73D-08 1.13D-08 15.3 + 1 -75.9171639275 1.42D-01 6.10D-02 31.0 + 2 -75.9183267347 8.27D-03 3.51D-03 31.1 + 3 -75.9183342600 3.48D-05 1.50D-05 31.2 + 4 -75.9183342601 2.73D-08 1.13D-08 31.3 Final RHF results ------------------ - Total SCF energy = -75.918334260095 - One-electron energy = -124.541478146633 - Two-electron energy = 38.491561760693 - Nuclear repulsion energy = 10.131582125845 + Total SCF energy = -75.918334260085 + One-electron energy = -124.541478146712 + Two-electron energy = 38.491561760721 + Nuclear repulsion energy = 10.131582125905 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5455 - 2 -1.4051 - 3 -0.7475 - 4 -0.5753 - 5 -0.5057 - 6 0.2052 - 7 0.3203 - 8 0.9871 - 9 1.1185 - 10 1.1663 - 11 1.2780 - 12 1.4454 - 13 1.5540 - 14 2.0065 - 15 2.0128 + 1 -20.5455 + 2 -1.4051 + 3 -0.7475 + 4 -0.5753 + 5 -0.5057 + 6 0.2052 + 7 0.3203 + 8 0.9871 + 9 1.1185 + 10 1.1663 + 11 1.2780 + 12 1.4454 + 13 1.5540 + 14 2.0065 + 15 2.0128 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.405099D+00 - MO Center= -1.3D-01, 3.0D-14, -7.9D-02, r^2= 4.5D-01 + MO Center= -1.3D-01, -6.9D-14, -7.9D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471945 1 O s 6 0.377467 1 O s 16 0.214814 2 H s 1 -0.208632 1 O s Vector 3 Occ=2.000000D+00 E=-7.475423D-01 - MO Center= 1.5D-01, 6.4D-14, -4.5D-02, r^2= 6.8D-01 + MO Center= 1.5D-01, -1.3D-14, -4.5D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.506718 1 O px 7 0.272579 1 O px @@ -28748,7 +29628,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.200483 1 O s Vector 4 Occ=2.000000D+00 E=-5.752715D-01 - MO Center= 4.1D-02, -4.6D-14, 1.6D-01, r^2= 7.1D-01 + MO Center= 4.1D-02, 1.1D-13, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.548783 1 O pz 9 0.395659 1 O pz @@ -28756,13 +29636,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.158194 1 O s Vector 5 Occ=2.000000D+00 E=-5.057374D-01 - MO Center= -2.1D-02, -1.1D-13, 8.9D-02, r^2= 6.0D-01 + MO Center= -2.1D-02, 9.6D-14, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641960 1 O py 8 0.508704 1 O py Vector 6 Occ=0.000000D+00 E= 2.051542D-01 - MO Center= 5.6D-01, 8.1D-14, -6.3D-01, r^2= 2.2D+00 + MO Center= 5.6D-01, -6.4D-14, -6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.361539 1 O s 19 -1.244145 3 H s @@ -28771,7 +29651,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.159688 1 O px Vector 7 Occ=0.000000D+00 E= 3.202743D-01 - MO Center= -5.9D-01, -4.2D-14, -6.2D-01, r^2= 2.4D+00 + MO Center= -5.9D-01, 6.5D-15, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.089210 2 H s 6 -1.002386 1 O s @@ -28779,7 +29659,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.269838 1 O px 9 0.151118 1 O pz Vector 8 Occ=0.000000D+00 E= 9.870540D-01 - MO Center= 6.0D-01, 3.1D-14, -2.2D-01, r^2= 1.3D+00 + MO Center= 6.0D-01, -1.8D-14, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.103749 3 H s 19 -0.838487 3 H s @@ -28789,7 +29669,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.172868 1 O s Vector 9 Occ=0.000000D+00 E= 1.118471D+00 - MO Center= 2.4D-01, 3.0D-14, 4.3D-01, r^2= 1.2D+00 + MO Center= 2.4D-01, 1.5D-13, 4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.071222 1 O s 9 0.933263 1 O pz @@ -28805,7 +29685,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 8 1.037536 1 O py 4 -0.960911 1 O py Vector 11 Occ=0.000000D+00 E= 1.277959D+00 - MO Center= -1.4D-01, 5.4D-14, 1.7D-01, r^2= 1.2D+00 + MO Center= -1.4D-01, -3.5D-14, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.422571 1 O px 6 -0.908325 1 O s @@ -28815,7 +29695,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.163334 1 O dxx 12 0.151774 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.445411D+00 - MO Center= 5.1D-02, 4.8D-14, -3.2D-01, r^2= 1.3D+00 + MO Center= 5.1D-02, 7.7D-14, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.744535 1 O s 2 -1.363431 1 O s @@ -28825,7 +29705,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.381568 3 H s 5 0.326250 1 O pz Vector 13 Occ=0.000000D+00 E= 1.553973D+00 - MO Center= -5.0D-01, 1.9D-14, -2.1D-01, r^2= 8.4D-01 + MO Center= -5.0D-01, 1.3D-15, -2.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.658553 1 O s 17 -1.405999 2 H s @@ -28835,14 +29715,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.373343 1 O pz 9 -0.277785 1 O pz Vector 14 Occ=0.000000D+00 E= 2.006523D+00 - MO Center= -8.2D-03, 2.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -8.2D-03, -3.0D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007721 1 O dzz 10 -0.568083 1 O dxx 13 -0.384678 1 O dyy 6 -0.248170 1 O s Vector 15 Occ=0.000000D+00 E= 2.012807D+00 - MO Center= -3.5D-03, -2.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -3.5D-03, -6.5D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.629397 1 O dxy 14 0.585869 1 O dyz @@ -28850,13 +29730,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.930569364877 0.000000000000 0.905892947224 - 0.000000000000 5.694335659787 0.000000000000 - 0.905892947224 0.000000000000 3.763766294910 + 1.930569364988 0.000000000000 0.905892947264 + 0.000000000000 5.694335659755 0.000000000000 + 0.905892947264 0.000000000000 3.763766294766 Mulliken analysis of the total density -------------------------------------- @@ -28872,14 +29752,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.115825 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.840552 0.000000 0.053116 2 2 0 0 -3.076121 0.000000 3.728519 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.304257 0.000000 -0.853139 2 0 2 0 -5.258128 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -28895,18 +29775,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8484947355 A.U. + Dipole moment 0.8484947356 A.U. DMX 0.1158247693 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8405521632 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8484947355 A.U. + Total dipole 0.8484947356 A.U. Dipole moment 2.1566747985 Debye(s) DMX 0.2943994234 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1364866407 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1566747985 DEBYE(S) @@ -28927,8 +29807,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -28942,7 +29822,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 16.4s + Forming initial guess at 31.3s Loading old vectors from job with title : @@ -28950,7 +29830,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 16.4s + Starting SCF solution at 31.3s @@ -28965,55 +29845,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9412640016 1.33D-01 5.62D-02 15.3 - 2 -75.9423272456 8.21D-03 3.49D-03 15.4 - 3 -75.9423349160 3.90D-05 1.68D-05 15.4 - 4 -75.9423349161 3.31D-08 1.41D-08 15.4 + 1 -75.9412640016 1.33D-01 5.62D-02 31.3 + 2 -75.9423272456 8.21D-03 3.49D-03 31.4 + 3 -75.9423349160 3.90D-05 1.68D-05 31.5 + 4 -75.9423349161 3.31D-08 1.41D-08 31.6 Final RHF results ------------------ - Total SCF energy = -75.942334916124 - One-electron energy = -123.874004190958 - Two-electron energy = 38.202408594344 - Nuclear repulsion energy = 9.729260680491 + Total SCF energy = -75.942334916132 + One-electron energy = -123.874004190456 + Two-electron energy = 38.202408594124 + Nuclear repulsion energy = 9.729260680200 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5518 - 2 -1.3829 - 3 -0.7292 - 4 -0.5681 - 5 -0.5027 - 6 0.1968 - 7 0.3143 - 8 0.9724 - 9 1.1217 - 10 1.1671 - 11 1.2606 - 12 1.4392 - 13 1.5038 - 14 2.0137 - 15 2.0198 + 1 -20.5518 + 2 -1.3829 + 3 -0.7292 + 4 -0.5681 + 5 -0.5027 + 6 0.1968 + 7 0.3143 + 8 0.9724 + 9 1.1217 + 10 1.1671 + 11 1.2606 + 12 1.4392 + 13 1.5038 + 14 2.0137 + 15 2.0198 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.382870D+00 - MO Center= -1.2D-01, 3.3D-14, -7.0D-02, r^2= 4.6D-01 + MO Center= -1.2D-01, -7.3D-14, -7.0D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473169 1 O s 6 0.398061 1 O s 1 -0.208906 1 O s 16 0.201865 2 H s Vector 3 Occ=2.000000D+00 E=-7.291694D-01 - MO Center= 1.3D-01, 6.5D-14, -4.4D-02, r^2= 7.1D-01 + MO Center= 1.3D-01, -1.2D-14, -4.4D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499402 1 O px 7 0.279604 1 O px @@ -29021,7 +29901,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.193422 3 H s Vector 4 Occ=2.000000D+00 E=-5.680632D-01 - MO Center= 5.6D-02, -5.5D-14, 1.4D-01, r^2= 7.4D-01 + MO Center= 5.6D-02, 1.1D-13, 1.4D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.541440 1 O pz 9 0.395714 1 O pz @@ -29029,13 +29909,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.155125 1 O s Vector 5 Occ=2.000000D+00 E=-5.026634D-01 - MO Center= -2.1D-02, -9.7D-14, 9.3D-02, r^2= 6.0D-01 + MO Center= -2.1D-02, 8.9D-14, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641835 1 O py 8 0.508917 1 O py Vector 6 Occ=0.000000D+00 E= 1.967539D-01 - MO Center= 5.9D-01, 7.5D-14, -6.2D-01, r^2= 2.2D+00 + MO Center= 5.9D-01, -5.8D-14, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.271260 1 O s 19 -1.217762 3 H s @@ -29044,7 +29924,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.167504 1 O px Vector 7 Occ=0.000000D+00 E= 3.143299D-01 - MO Center= -6.4D-01, -4.0D-14, -6.2D-01, r^2= 2.4D+00 + MO Center= -6.4D-01, 4.9D-15, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.013307 2 H s 6 -0.982048 1 O s @@ -29052,7 +29932,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.275851 1 O px 9 0.169744 1 O pz Vector 8 Occ=0.000000D+00 E= 9.724428D-01 - MO Center= 6.7D-01, 2.9D-14, -3.0D-01, r^2= 1.3D+00 + MO Center= 6.7D-01, -1.9D-14, -3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.121562 3 H s 19 -0.945940 3 H s @@ -29062,7 +29942,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.186135 1 O pz Vector 9 Occ=0.000000D+00 E= 1.121702D+00 - MO Center= 2.5D-01, 2.6D-14, 4.5D-01, r^2= 1.2D+00 + MO Center= 2.5D-01, 1.6D-13, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.197991 1 O s 9 0.890492 1 O pz @@ -29072,23 +29952,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.296386 1 O dzz 18 0.254052 3 H s Vector 10 Occ=0.000000D+00 E= 1.167090D+00 - MO Center= -1.3D-02, -1.7D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.3D-02, -1.5D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037415 1 O py 4 -0.961081 1 O py Vector 11 Occ=0.000000D+00 E= 1.260605D+00 - MO Center= -2.1D-01, 7.1D-14, 1.8D-01, r^2= 1.1D+00 + MO Center= -2.1D-01, -5.0D-14, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.303645 1 O px 6 -0.933030 1 O s - 16 0.823241 2 H s 19 -0.560528 3 H s - 5 0.559564 1 O pz 17 0.535141 2 H s + 16 0.823241 2 H s 5 0.559564 1 O pz + 19 -0.560528 3 H s 17 0.535141 2 H s 3 -0.465508 1 O px 12 0.196217 1 O dxz 10 0.181324 1 O dxx 18 0.170838 3 H s Vector 12 Occ=0.000000D+00 E= 1.439152D+00 - MO Center= 1.0D-01, 4.1D-14, -3.0D-01, r^2= 1.2D+00 + MO Center= 1.0D-01, 6.9D-14, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.344777 1 O s 2 -1.232856 1 O s @@ -29098,7 +29978,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.389709 3 H s 15 -0.354588 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.503837D+00 - MO Center= -5.5D-01, 1.9D-14, -2.3D-01, r^2= 9.4D-01 + MO Center= -5.5D-01, 1.1D-14, -2.3D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.014016 1 O s 17 -1.517440 2 H s @@ -29108,14 +29988,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.361225 1 O dyy 12 0.307316 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.013744D+00 - MO Center= -7.9D-03, 1.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -7.9D-03, -2.9D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008168 1 O dzz 10 -0.574002 1 O dxx 13 -0.376988 1 O dyy 6 -0.237827 1 O s Vector 15 Occ=0.000000D+00 E= 2.019765D+00 - MO Center= -3.0D-03, -2.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -3.0D-03, -6.9D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.619899 1 O dxy 14 0.611759 1 O dyz @@ -29123,13 +30003,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.080737231132 0.000000000000 0.941292207139 - 0.000000000000 6.134096237518 0.000000000000 - 0.941292207139 0.000000000000 4.053359006385 + 2.080737231302 0.000000000000 0.941292207208 + 0.000000000000 6.134096237892 0.000000000000 + 0.941292207208 0.000000000000 4.053359006589 Mulliken analysis of the total density -------------------------------------- @@ -29145,14 +30025,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.106661 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.854034 0.000000 0.017705 2 2 0 0 -3.031122 0.000000 4.015864 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.314000 0.000000 -0.887284 2 0 2 0 -5.315245 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -29168,19 +30048,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8606688897 A.U. DMX 0.1066611238 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8540341576 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8540341577 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8606688897 A.U. Dipole moment 2.1876186458 Debye(s) DMX 0.2711075839 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1707547114 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1707547115 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1876186458 DEBYE(S) @@ -29200,8 +30080,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -29215,7 +30095,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 16.6s + Forming initial guess at 31.6s Loading old vectors from job with title : @@ -29223,7 +30103,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 16.6s + Starting SCF solution at 31.6s @@ -29238,55 +30118,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9557755859 1.24D-01 4.98D-02 15.5 - 2 -75.9567465462 8.09D-03 3.46D-03 15.5 - 3 -75.9567543378 4.20D-05 1.80D-05 15.5 - 4 -75.9567543380 3.97D-08 1.45D-08 15.6 + 1 -75.9557755859 1.24D-01 4.98D-02 31.6 + 2 -75.9567465462 8.09D-03 3.46D-03 31.7 + 3 -75.9567543378 4.20D-05 1.80D-05 31.8 + 4 -75.9567543380 3.97D-08 1.45D-08 31.9 Final RHF results ------------------ - Total SCF energy = -75.956754337975 - One-electron energy = -123.243981357838 - Two-electron energy = 37.928833633353 - Nuclear repulsion energy = 9.358393386510 + Total SCF energy = -75.956754337960 + One-electron energy = -123.243981358384 + Two-electron energy = 37.928833633593 + Nuclear repulsion energy = 9.358393386832 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5583 - 2 -1.3623 - 3 -0.7117 - 4 -0.5608 - 5 -0.5000 - 6 0.1879 - 7 0.3078 - 8 0.9593 - 9 1.1241 - 10 1.1676 - 11 1.2398 - 12 1.4301 - 13 1.4648 - 14 2.0211 - 15 2.0269 + 1 -20.5583 + 2 -1.3623 + 3 -0.7117 + 4 -0.5608 + 5 -0.5000 + 6 0.1879 + 7 0.3078 + 8 0.9593 + 9 1.1241 + 10 1.1676 + 11 1.2398 + 12 1.4301 + 13 1.4648 + 14 2.0211 + 15 2.0269 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.362339D+00 - MO Center= -1.2D-01, 3.6D-14, -6.1D-02, r^2= 4.8D-01 + MO Center= -1.2D-01, -7.6D-14, -6.1D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474519 1 O s 6 0.416706 1 O s 1 -0.209461 1 O s 16 0.189692 2 H s Vector 3 Occ=2.000000D+00 E=-7.116777D-01 - MO Center= 1.1D-01, 6.6D-14, -4.3D-02, r^2= 7.4D-01 + MO Center= 1.1D-01, -1.0D-14, -4.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.492131 1 O px 7 0.285429 1 O px @@ -29294,7 +30174,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.184466 3 H s 5 0.161090 1 O pz Vector 4 Occ=2.000000D+00 E=-5.608478D-01 - MO Center= 7.2D-02, -6.3D-14, 1.2D-01, r^2= 7.7D-01 + MO Center= 7.2D-02, 1.1D-13, 1.2D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.533731 1 O pz 9 0.394845 1 O pz @@ -29302,22 +30182,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.151907 1 O s 19 -0.151425 3 H s Vector 5 Occ=2.000000D+00 E=-4.999982D-01 - MO Center= -2.1D-02, -8.8D-14, 9.6D-02, r^2= 6.0D-01 + MO Center= -2.1D-02, 8.0D-14, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642084 1 O py 8 0.508725 1 O py Vector 6 Occ=0.000000D+00 E= 1.878703D-01 - MO Center= 6.1D-01, 6.8D-14, -6.1D-01, r^2= 2.1D+00 + MO Center= 6.1D-01, -5.2D-14, -6.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.188559 3 H s 6 -1.185214 1 O s + 6 -1.185214 1 O s 19 1.188559 3 H s 17 0.618559 2 H s 9 0.456978 1 O pz 7 -0.278203 1 O px 5 0.216835 1 O pz 3 -0.174594 1 O px Vector 7 Occ=0.000000D+00 E= 3.077701D-01 - MO Center= -6.7D-01, -3.7D-14, -6.2D-01, r^2= 2.3D+00 + MO Center= -6.7D-01, 3.4D-15, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.939260 2 H s 6 -0.957157 1 O s @@ -29325,7 +30205,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.282076 1 O px 9 0.186589 1 O pz Vector 8 Occ=0.000000D+00 E= 9.592951D-01 - MO Center= 7.4D-01, 2.8D-14, -3.7D-01, r^2= 1.3D+00 + MO Center= 7.4D-01, -1.8D-14, -3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.132106 3 H s 19 -1.030600 3 H s @@ -29335,7 +30215,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.172335 1 O pz Vector 9 Occ=0.000000D+00 E= 1.124108D+00 - MO Center= 2.5D-01, 1.5D-14, 4.6D-01, r^2= 1.2D+00 + MO Center= 2.5D-01, 1.6D-13, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.318038 1 O s 9 0.843557 1 O pz @@ -29345,13 +30225,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.303671 1 O dzz 10 -0.234591 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167596D+00 - MO Center= -1.3D-02, -1.7D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.3D-02, -1.2D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037496 1 O py 4 -0.960980 1 O py Vector 11 Occ=0.000000D+00 E= 1.239765D+00 - MO Center= -2.8D-01, 8.6D-14, 1.7D-01, r^2= 1.0D+00 + MO Center= -2.8D-01, -7.8D-14, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.136804 1 O px 6 -0.924128 1 O s @@ -29361,7 +30241,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.198670 1 O dxx 2 0.175946 1 O s Vector 12 Occ=0.000000D+00 E= 1.430104D+00 - MO Center= 1.4D-01, 2.4D-14, -2.1D-01, r^2= 1.1D+00 + MO Center= 1.4D-01, 4.4D-14, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.462482 1 O s 2 -0.899225 1 O s @@ -29371,7 +30251,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.375641 3 H s 5 0.279619 1 O pz Vector 13 Occ=0.000000D+00 E= 1.464837D+00 - MO Center= -5.6D-01, 3.1D-14, -2.9D-01, r^2= 1.1D+00 + MO Center= -5.6D-01, 3.7D-14, -2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.794978 1 O s 17 -1.639752 2 H s @@ -29381,14 +30261,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.337914 2 H s 10 -0.316581 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.021126D+00 - MO Center= -7.7D-03, 1.8D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -7.7D-03, -2.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007992 1 O dzz 10 -0.579333 1 O dxx 13 -0.371041 1 O dyy 6 -0.223788 1 O s Vector 15 Occ=0.000000D+00 E= 2.026942D+00 - MO Center= -2.7D-03, -2.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.7D-03, -7.3D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.612113 1 O dxy 14 0.632083 1 O dyz @@ -29396,13 +30276,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.236690939874 0.000000000000 0.976691468541 - 0.000000000000 6.590683798238 0.000000000000 - 0.976691468541 0.000000000000 4.353992858364 + 2.236690939701 0.000000000000 0.976691468549 + 0.000000000000 6.590683797862 0.000000000000 + 0.976691468549 0.000000000000 4.353992858161 Mulliken analysis of the total density -------------------------------------- @@ -29418,14 +30298,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.096923 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.866003 0.000000 -0.017705 2 2 0 0 -2.984526 0.000000 4.314163 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.321882 0.000000 -0.921429 2 0 2 0 -5.370709 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -29441,21 +30321,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8714099629 A.U. DMX 0.0969229350 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8660030416 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8714099629 A.U. - Dipole moment 2.2149199369 Debye(s) - DMX 0.2463553897 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2011768100 DMZEFC 0.0000000000 + Dipole moment 2.2149199368 Debye(s) + DMX 0.2463553898 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2011768099 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2149199369 DEBYE(S) + Total dipole 2.2149199368 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -29473,8 +30353,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -29488,7 +30368,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 16.7s + Forming initial guess at 31.9s Loading old vectors from job with title : @@ -29496,7 +30376,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 16.7s + Starting SCF solution at 31.9s @@ -29511,55 +30391,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9627206495 1.16D-01 3.75D-02 15.6 - 2 -75.9636070970 7.95D-03 3.39D-03 15.6 - 3 -75.9636149574 4.55D-05 1.94D-05 15.7 - 4 -75.9636149576 4.55D-08 1.66D-08 15.7 + 1 -75.9627206495 1.16D-01 3.75D-02 31.9 + 2 -75.9636070970 7.95D-03 3.39D-03 32.0 + 3 -75.9636149574 4.55D-05 1.94D-05 32.1 + 4 -75.9636149576 4.55D-08 1.66D-08 32.2 Final RHF results ------------------ - Total SCF energy = -75.963614957604 - One-electron energy = -122.648506847300 - Two-electron energy = 37.669530270715 - Nuclear repulsion energy = 9.015361618981 + Total SCF energy = -75.963614957599 + One-electron energy = -122.648506847304 + Two-electron energy = 37.669530270723 + Nuclear repulsion energy = 9.015361618983 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5648 - 2 -1.3435 - 3 -0.6951 - 4 -0.5536 - 5 -0.4977 - 6 0.1786 - 7 0.3006 - 8 0.9479 - 9 1.1251 - 10 1.1679 - 11 1.2148 - 12 1.4125 - 13 1.4445 - 14 2.0285 - 15 2.0342 + 1 -20.5648 + 2 -1.3435 + 3 -0.6951 + 4 -0.5536 + 5 -0.4977 + 6 0.1786 + 7 0.3006 + 8 0.9479 + 9 1.1251 + 10 1.1679 + 11 1.2148 + 12 1.4125 + 13 1.4445 + 14 2.0285 + 15 2.0342 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.343495D+00 - MO Center= -1.1D-01, 3.9D-14, -5.0D-02, r^2= 4.9D-01 + MO Center= -1.1D-01, -8.0D-14, -5.0D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476071 1 O s 6 0.433477 1 O s 1 -0.210234 1 O s 16 0.178210 2 H s Vector 3 Occ=2.000000D+00 E=-6.950507D-01 - MO Center= 9.4D-02, 6.7D-14, -4.3D-02, r^2= 7.7D-01 + MO Center= 9.4D-02, -9.0D-15, -4.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484883 1 O px 7 0.290162 1 O px @@ -29567,7 +30447,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.175365 3 H s 5 0.172387 1 O pz Vector 4 Occ=2.000000D+00 E=-5.536326D-01 - MO Center= 8.9D-02, -7.1D-14, 9.4D-02, r^2= 8.1D-01 + MO Center= 8.9D-02, 1.2D-13, 9.4D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.525671 1 O pz 9 0.393130 1 O pz @@ -29575,13 +30455,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.165979 3 H s Vector 5 Occ=2.000000D+00 E=-4.977338D-01 - MO Center= -2.1D-02, -7.7D-14, 9.9D-02, r^2= 6.0D-01 + MO Center= -2.1D-02, 7.2D-14, 9.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642658 1 O py 8 0.508177 1 O py Vector 6 Occ=0.000000D+00 E= 1.785873D-01 - MO Center= 6.3D-01, 6.1D-14, -6.1D-01, r^2= 2.1D+00 + MO Center= 6.3D-01, -4.7D-14, -6.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.157253 3 H s 6 -1.103732 1 O s @@ -29590,7 +30470,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.180904 1 O px Vector 7 Occ=0.000000D+00 E= 3.005732D-01 - MO Center= -7.1D-01, -3.4D-14, -6.2D-01, r^2= 2.2D+00 + MO Center= -7.1D-01, 2.0D-15, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.866778 2 H s 6 -0.928097 1 O s @@ -29598,7 +30478,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.288508 1 O px 9 0.201562 1 O pz Vector 8 Occ=0.000000D+00 E= 9.479209D-01 - MO Center= 8.0D-01, 2.7D-14, -4.3D-01, r^2= 1.3D+00 + MO Center= 8.0D-01, -1.7D-14, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.139123 3 H s 19 -1.098157 3 H s @@ -29608,7 +30488,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.167282 1 O pz 3 -0.161203 1 O px Vector 9 Occ=0.000000D+00 E= 1.125056D+00 - MO Center= 2.3D-01, -1.8D-15, 4.4D-01, r^2= 1.3D+00 + MO Center= 2.3D-01, 1.4D-13, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.416336 1 O s 2 -0.838536 1 O s @@ -29618,33 +30498,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.308518 1 O dzz 10 -0.235905 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167867D+00 - MO Center= -1.4D-02, -1.7D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.4D-02, -3.4D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037757 1 O py 4 -0.960644 1 O py Vector 11 Occ=0.000000D+00 E= 1.214796D+00 - MO Center= -3.5D-01, 1.1D-13, 1.4D-01, r^2= 9.6D-01 + MO Center= -3.5D-01, -1.5D-13, 1.4D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.960486 2 H s 7 0.925077 1 O px 6 -0.915625 1 O s 5 0.600453 1 O pz 19 -0.283809 3 H s 12 0.253225 1 O dxz - 10 0.216813 1 O dxx 3 -0.216694 1 O px + 3 -0.216694 1 O px 10 0.216813 1 O dxx 2 0.211761 1 O s Vector 12 Occ=0.000000D+00 E= 1.412508D+00 - MO Center= -3.0D-02, -2.3D-15, -6.4D-02, r^2= 1.1D+00 + MO Center= -3.0D-02, 5.4D-15, -6.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.085922 1 O px 3 -0.920354 1 O px - 6 0.790818 1 O s 19 -0.581284 3 H s - 17 0.580138 2 H s 16 -0.546420 2 H s + 6 0.790818 1 O s 17 0.580138 2 H s + 19 -0.581284 3 H s 16 -0.546420 2 H s 9 -0.463792 1 O pz 10 -0.313412 1 O dxx 18 -0.275810 3 H s 2 -0.254939 1 O s Vector 13 Occ=0.000000D+00 E= 1.444458D+00 - MO Center= -3.6D-01, 5.2D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= -3.6D-01, 7.4D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.466214 1 O s 17 -1.483790 2 H s @@ -29654,14 +30534,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.342699 1 O px 13 -0.336243 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.028478D+00 - MO Center= -7.5D-03, 1.8D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -7.5D-03, -2.5D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007314 1 O dzz 10 -0.584590 1 O dxx 13 -0.366023 1 O dyy 6 -0.207917 1 O s Vector 15 Occ=0.000000D+00 E= 2.034178D+00 - MO Center= -2.5D-03, -2.4D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.5D-03, -7.8D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.605816 1 O dxy 14 0.647984 1 O dyz @@ -29669,13 +30549,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.398430491101 0.000000000000 1.012090731429 - 0.000000000000 7.064098341948 0.000000000000 - 1.012090731429 0.000000000000 4.665667850847 + 2.398430490981 0.000000000000 1.012090731467 + 0.000000000000 7.064098341997 0.000000000000 + 1.012090731467 0.000000000000 4.665667851016 Mulliken analysis of the total density -------------------------------------- @@ -29691,14 +30571,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.086753 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.876373 0.000000 -0.053116 2 2 0 0 -2.936868 0.000000 4.623418 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.327839 0.000000 -0.955573 2 0 2 0 -5.424576 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -29714,21 +30594,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8806559465 A.U. - DMX 0.0867526946 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX 0.0867526947 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8763725612 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8806559465 A.U. - Dipole moment 2.2384210607 Debye(s) + Dipole moment 2.2384210606 Debye(s) DMX 0.2205050219 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2275336990 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2384210607 DEBYE(S) + Total dipole 2.2384210606 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -29746,8 +30626,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -29761,7 +30641,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 16.9s + Forming initial guess at 32.2s Loading old vectors from job with title : @@ -29769,7 +30649,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 16.9s + Starting SCF solution at 32.2s @@ -29784,55 +30664,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9637106811 1.09D-01 4.34D-02 15.8 - 2 -75.9645201864 7.82D-03 3.31D-03 15.8 - 3 -75.9645280797 4.98D-05 2.08D-05 15.8 - 4 -75.9645280800 5.39D-08 1.76D-08 15.9 + 1 -75.9637106811 1.09D-01 4.34D-02 32.2 + 2 -75.9645201864 7.82D-03 3.31D-03 32.3 + 3 -75.9645280797 4.98D-05 2.08D-05 32.3 + 4 -75.9645280800 5.39D-08 1.76D-08 32.5 Final RHF results ------------------ - Total SCF energy = -75.964528079957 - One-electron energy = -122.084936413157 - Two-electron energy = 37.423318755850 - Nuclear repulsion energy = 8.697089577350 + Total SCF energy = -75.964528079951 + One-electron energy = -122.084936412676 + Two-electron energy = 37.423318755649 + Nuclear repulsion energy = 8.697089577077 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5713 - 2 -1.3263 - 3 -0.6793 - 4 -0.5464 - 5 -0.4959 - 6 0.1690 - 7 0.2927 - 8 0.9384 - 9 1.1235 - 10 1.1679 - 11 1.1872 - 12 1.3926 - 13 1.4363 - 14 2.0357 - 15 2.0413 + 1 -20.5713 + 2 -1.3263 + 3 -0.6793 + 4 -0.5464 + 5 -0.4959 + 6 0.1690 + 7 0.2927 + 8 0.9384 + 9 1.1235 + 10 1.1679 + 11 1.1872 + 12 1.3926 + 13 1.4363 + 14 2.0357 + 15 2.0413 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.326301D+00 - MO Center= -1.1D-01, 4.1D-14, -4.0D-02, r^2= 4.9D-01 + MO Center= -1.1D-01, -8.3D-14, -4.0D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477862 1 O s 6 0.448474 1 O s 1 -0.211172 1 O s 16 0.167345 2 H s Vector 3 Occ=2.000000D+00 E=-6.792654D-01 - MO Center= 7.3D-02, 6.7D-14, -4.3D-02, r^2= 7.9D-01 + MO Center= 7.3D-02, -7.4D-15, -4.3D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.477642 1 O px 7 0.293907 1 O px @@ -29840,7 +30720,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.183530 1 O pz 18 0.166166 3 H s Vector 4 Occ=2.000000D+00 E=-5.464278D-01 - MO Center= 1.1D-01, -7.8D-14, 7.1D-02, r^2= 8.4D-01 + MO Center= 1.1D-01, 1.2D-13, 7.1D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.517291 1 O pz 9 0.390646 1 O pz @@ -29848,13 +30728,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.180772 3 H s Vector 5 Occ=2.000000D+00 E=-4.958585D-01 - MO Center= -2.1D-02, -6.6D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -2.1D-02, 6.2D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643512 1 O py 8 0.507322 1 O py Vector 6 Occ=0.000000D+00 E= 1.689935D-01 - MO Center= 6.5D-01, 5.5D-14, -6.0D-01, r^2= 2.1D+00 + MO Center= 6.5D-01, -4.2D-14, -6.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.124567 3 H s 6 -1.026981 1 O s @@ -29863,7 +30743,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.186414 1 O px Vector 7 Occ=0.000000D+00 E= 2.927260D-01 - MO Center= -7.3D-01, -3.1D-14, -6.2D-01, r^2= 2.2D+00 + MO Center= -7.3D-01, 9.2D-16, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.795700 2 H s 6 -0.895412 1 O s @@ -29871,7 +30751,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.295118 1 O px 9 0.214614 1 O pz Vector 8 Occ=0.000000D+00 E= 9.384365D-01 - MO Center= 8.7D-01, 2.6D-14, -4.9D-01, r^2= 1.3D+00 + MO Center= 8.7D-01, -1.6D-14, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.152510 3 H s 18 -1.144574 3 H s @@ -29881,7 +30761,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.167615 1 O pz Vector 9 Occ=0.000000D+00 E= 1.123504D+00 - MO Center= 1.9D-01, -2.3D-14, 3.7D-01, r^2= 1.4D+00 + MO Center= 1.9D-01, 9.6D-14, 3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.455385 1 O s 2 -0.854441 1 O s @@ -29891,13 +30771,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.319699 2 H s 15 -0.304474 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.167946D+00 - MO Center= -1.4D-02, -2.4D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.4D-02, 3.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038173 1 O py 4 -0.960107 1 O py Vector 11 Occ=0.000000D+00 E= 1.187156D+00 - MO Center= -4.0D-01, 1.9D-13, 1.5D-01, r^2= 9.2D-01 + MO Center= -4.0D-01, -4.8D-13, 1.5D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.992225 1 O s 16 -0.945220 2 H s @@ -29906,7 +30786,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.244186 1 O dxx 9 0.232762 1 O pz Vector 12 Occ=0.000000D+00 E= 1.392551D+00 - MO Center= -1.5D-01, -6.0D-15, 1.8D-02, r^2= 1.2D+00 + MO Center= -1.5D-01, -1.5D-15, 1.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.301568 1 O px 3 -0.994202 1 O px @@ -29915,7 +30795,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.190483 1 O pz Vector 13 Occ=0.000000D+00 E= 1.436289D+00 - MO Center= -1.8D-01, 5.5D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= -1.8D-01, 8.0D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.388030 1 O s 2 -1.388937 1 O s @@ -29925,14 +30805,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.353716 3 H s 13 -0.293367 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.035652D+00 - MO Center= -7.3D-03, 1.7D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -7.3D-03, -2.4D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006213 1 O dzz 10 -0.590094 1 O dxx 13 -0.361347 1 O dyy 6 -0.191427 1 O s Vector 15 Occ=0.000000D+00 E= 2.041331D+00 - MO Center= -2.5D-03, -2.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -2.5D-03, -7.8D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.600795 1 O dxy 14 0.660352 1 O dyz @@ -29940,13 +30820,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.565955884815 0.000000000000 1.047489995804 - 0.000000000000 7.554339868649 0.000000000000 - 1.047489995804 0.000000000000 4.988383983834 + 2.565955884751 0.000000000000 1.047489995872 + 0.000000000000 7.554339869152 0.000000000000 + 1.047489995872 0.000000000000 4.988383984402 Mulliken analysis of the total density -------------------------------------- @@ -29962,14 +30842,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.076284 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.885101 0.000000 -0.088527 2 2 0 0 -2.888595 0.000000 4.943629 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.331838 0.000000 -0.989718 2 0 2 0 -5.476887 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -29985,21 +30865,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8883824996 A.U. DMX 0.0762844315 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8851012096 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8851012095 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8883824996 A.U. - Dipole moment 2.2580601483 Debye(s) + Dipole moment 2.2580601482 Debye(s) DMX 0.1938971499 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2497198778 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2497198777 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2580601483 DEBYE(S) + Total dipole 2.2580601482 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -30017,8 +30897,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -30032,7 +30912,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 17.0s + Forming initial guess at 32.5s Loading old vectors from job with title : @@ -30040,7 +30920,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 17.0s + Starting SCF solution at 32.5s @@ -30055,55 +30935,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9600324059 1.02D-01 4.22D-02 15.9 - 2 -75.9607720408 7.64D-03 3.21D-03 15.9 - 3 -75.9607799056 5.39D-05 2.18D-05 16.0 - 4 -75.9607799059 6.02D-08 2.05D-08 16.0 + 1 -75.9600324059 1.02D-01 4.22D-02 32.5 + 2 -75.9607720408 7.64D-03 3.21D-03 32.6 + 3 -75.9607799056 5.39D-05 2.18D-05 32.6 + 4 -75.9607799059 6.02D-08 2.05D-08 32.8 Final RHF results ------------------ - Total SCF energy = -75.960779905915 - One-electron energy = -121.550868411313 - Two-electron energy = 37.189143508057 - Nuclear repulsion energy = 8.400944997342 + Total SCF energy = -75.960779905913 + One-electron energy = -121.550868411725 + Two-electron energy = 37.189143508251 + Nuclear repulsion energy = 8.400944997560 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5777 - 2 -1.3107 - 3 -0.6643 - 4 -0.5392 - 5 -0.4944 - 6 0.1592 - 7 0.2842 - 8 0.9308 - 9 1.1165 - 10 1.1616 - 11 1.1679 - 12 1.3776 - 13 1.4310 - 14 2.0425 - 15 2.0483 + 1 -20.5777 + 2 -1.3107 + 3 -0.6643 + 4 -0.5392 + 5 -0.4944 + 6 0.1592 + 7 0.2842 + 8 0.9308 + 9 1.1165 + 10 1.1616 + 11 1.1679 + 12 1.3776 + 13 1.4310 + 14 2.0425 + 15 2.0483 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.310696D+00 - MO Center= -1.0D-01, 4.3D-14, -2.9D-02, r^2= 5.0D-01 + MO Center= -1.0D-01, -8.5D-14, -2.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479903 1 O s 6 0.461806 1 O s 1 -0.212229 1 O s 16 0.157034 2 H s Vector 3 Occ=2.000000D+00 E=-6.642920D-01 - MO Center= 4.9D-02, 6.7D-14, -4.4D-02, r^2= 8.2D-01 + MO Center= 4.9D-02, -5.5D-15, -4.4D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.470403 1 O px 7 0.296762 1 O px @@ -30111,7 +30991,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.194422 1 O pz 18 0.156927 3 H s Vector 4 Occ=2.000000D+00 E=-5.392460D-01 - MO Center= 1.3D-01, -8.6D-14, 4.7D-02, r^2= 8.8D-01 + MO Center= 1.3D-01, 1.2D-13, 4.7D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.508635 1 O pz 9 0.387479 1 O pz @@ -30119,13 +30999,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.195692 3 H s Vector 5 Occ=2.000000D+00 E=-4.943565D-01 - MO Center= -2.0D-02, -5.5D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -2.0D-02, 5.4D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644604 1 O py 8 0.506204 1 O py Vector 6 Occ=0.000000D+00 E= 1.591770D-01 - MO Center= 6.6D-01, 4.9D-14, -5.9D-01, r^2= 2.0D+00 + MO Center= 6.6D-01, -3.8D-14, -5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.091180 3 H s 6 -0.954990 1 O s @@ -30134,7 +31014,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.191136 1 O px 18 0.153709 3 H s Vector 7 Occ=0.000000D+00 E= 2.842279D-01 - MO Center= -7.5D-01, -2.9D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= -7.5D-01, -3.6D-16, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.725970 2 H s 6 -0.859740 1 O s @@ -30142,7 +31022,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.301855 1 O px 9 0.225735 1 O pz Vector 8 Occ=0.000000D+00 E= 9.308446D-01 - MO Center= 9.3D-01, 2.5D-14, -5.4D-01, r^2= 1.2D+00 + MO Center= 9.3D-01, -1.4D-14, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.196350 3 H s 18 -1.149518 3 H s @@ -30152,7 +31032,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.171315 1 O pz 17 -0.155064 2 H s Vector 9 Occ=0.000000D+00 E= 1.116526D+00 - MO Center= 3.7D-02, -3.6D-14, 1.6D-01, r^2= 1.5D+00 + MO Center= 3.7D-02, 2.0D-14, 1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.313941 1 O s 16 0.915410 2 H s @@ -30162,23 +31042,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.283060 1 O pz 15 -0.267932 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.161645D+00 - MO Center= -3.5D-01, -4.3D-13, 2.9D-01, r^2= 9.6D-01 + MO Center= -3.5D-01, 2.0D-12, 2.9D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.288309 1 O s 16 -0.773713 2 H s 5 -0.726137 1 O pz 2 -0.517340 1 O s 9 0.398809 1 O pz 7 -0.389195 1 O px - 10 -0.294530 1 O dxx 15 -0.215788 1 O dzz - 12 -0.215274 1 O dxz + 10 -0.294530 1 O dxx 12 -0.215274 1 O dxz + 15 -0.215788 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.167868D+00 - MO Center= -1.4D-02, 4.0D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.4D-02, -2.1D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038722 1 O py 4 -0.959399 1 O py Vector 12 Occ=0.000000D+00 E= 1.377631D+00 - MO Center= -1.7D-01, -5.4D-15, 8.0D-02, r^2= 1.3D+00 + MO Center= -1.7D-01, -2.3D-15, 8.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.387457 1 O px 3 -1.006400 1 O px @@ -30187,7 +31067,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.171324 1 O s 18 -0.169981 3 H s Vector 13 Occ=0.000000D+00 E= 1.431029D+00 - MO Center= -1.1D-01, 5.3D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= -1.1D-01, 8.1D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.196697 1 O s 2 -1.326869 1 O s @@ -30197,14 +31077,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.284516 1 O px 19 -0.275466 3 H s Vector 14 Occ=0.000000D+00 E= 2.042536D+00 - MO Center= -7.1D-03, 1.6D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -7.1D-03, -2.2D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004742 1 O dzz 10 -0.596056 1 O dxx 13 -0.356581 1 O dyy 6 -0.175094 1 O s Vector 15 Occ=0.000000D+00 E= 2.048284D+00 - MO Center= -2.6D-03, -2.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -2.6D-03, -8.0D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.596850 1 O dxy 14 0.669888 1 O dyz @@ -30212,13 +31092,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.739267121014 0.000000000000 1.082889261666 - 0.000000000000 8.061408378339 0.000000000000 - 1.082889261666 0.000000000000 5.322141257325 + 2.739267120561 0.000000000000 1.082889261673 + 0.000000000000 8.061408378012 0.000000000000 + 1.082889261673 0.000000000000 5.322141257451 Mulliken analysis of the total density -------------------------------------- @@ -30234,14 +31114,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.065646 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.892189 0.000000 -0.123938 2 2 0 0 -2.840069 0.000000 5.274795 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.333881 0.000000 -1.023863 2 0 2 0 -5.527671 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -30257,21 +31137,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8946010841 A.U. DMX 0.0656462439 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8921892571 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8921892570 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8946010841 A.U. - Dipole moment 2.2738663330 Debye(s) - DMX 0.1668573698 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2677360337 DMZEFC 0.0000000000 + Dipole moment 2.2738663329 Debye(s) + DMX 0.1668573699 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2677360336 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2738663330 DEBYE(S) + Total dipole 2.2738663329 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -30289,8 +31169,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -30304,7 +31184,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 17.2s + Forming initial guess at 32.8s Loading old vectors from job with title : @@ -30312,7 +31192,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 17.2s + Starting SCF solution at 32.8s @@ -30327,55 +31207,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9527140719 9.55D-02 3.87D-02 16.1 - 2 -75.9533902347 7.45D-03 3.08D-03 16.1 - 3 -75.9533980198 1.32D-05 5.99D-06 16.1 - 4 -75.9533980198 4.19D-08 1.69D-08 16.2 + 1 -75.9527140719 9.55D-02 3.87D-02 32.8 + 2 -75.9533902347 7.45D-03 3.08D-03 32.8 + 3 -75.9533980198 1.32D-05 5.99D-06 33.0 + 4 -75.9533980198 4.19D-08 1.69D-08 33.0 Final RHF results ------------------ - Total SCF energy = -75.953398019847 - One-electron energy = -121.044125464845 - Two-electron energy = 36.966066363605 - Nuclear repulsion energy = 8.124661081393 + Total SCF energy = -75.953398019841 + One-electron energy = -121.044125464802 + Two-electron energy = 36.966066363604 + Nuclear repulsion energy = 8.124661081357 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5840 - 2 -1.2966 - 3 -0.6501 - 4 -0.5321 - 5 -0.4932 - 6 0.1492 - 7 0.2751 - 8 0.9251 - 9 1.0989 - 10 1.1457 - 11 1.1677 - 12 1.3677 - 13 1.4264 - 14 2.0490 - 15 2.0549 + 1 -20.5840 + 2 -1.2966 + 3 -0.6501 + 4 -0.5321 + 5 -0.4932 + 6 0.1492 + 7 0.2751 + 8 0.9251 + 9 1.0989 + 10 1.1457 + 11 1.1677 + 12 1.3677 + 13 1.4264 + 14 2.0490 + 15 2.0549 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.296608D+00 - MO Center= -9.8D-02, 4.5D-14, -1.8D-02, r^2= 5.1D-01 + MO Center= -9.8D-02, -8.7D-14, -1.8D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482182 1 O s 6 0.473587 1 O s 1 -0.213367 1 O s Vector 3 Occ=2.000000D+00 E=-6.500948D-01 - MO Center= 2.5D-02, 6.7D-14, -4.5D-02, r^2= 8.5D-01 + MO Center= 2.5D-02, -3.5D-15, -4.5D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.463170 1 O px 7 0.298822 1 O px @@ -30383,7 +31263,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.198571 1 O s Vector 4 Occ=2.000000D+00 E=-5.321023D-01 - MO Center= 1.5D-01, -9.4D-14, 2.4D-02, r^2= 9.2D-01 + MO Center= 1.5D-01, 1.3D-13, 2.4D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.499762 1 O pz 9 0.383714 1 O pz @@ -30391,13 +31271,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.203869 3 H s Vector 5 Occ=2.000000D+00 E=-4.932082D-01 - MO Center= -2.0D-02, -4.3D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.0D-02, 4.4D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645892 1 O py 8 0.504866 1 O py Vector 6 Occ=0.000000D+00 E= 1.492225D-01 - MO Center= 6.7D-01, 4.4D-14, -5.9D-01, r^2= 2.0D+00 + MO Center= 6.7D-01, -3.4D-14, -5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.057689 3 H s 6 -0.887684 1 O s @@ -30406,7 +31286,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.195105 1 O px 18 0.163097 3 H s Vector 7 Occ=0.000000D+00 E= 2.750930D-01 - MO Center= -7.6D-01, -2.6D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= -7.6D-01, -1.3D-15, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.657618 2 H s 6 -0.821763 1 O s @@ -30414,7 +31294,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.308650 1 O px 9 0.234959 1 O pz Vector 8 Occ=0.000000D+00 E= 9.250770D-01 - MO Center= 9.8D-01, 2.5D-14, -5.9D-01, r^2= 1.2D+00 + MO Center= 9.8D-01, -1.3D-14, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.231540 3 H s 18 -1.154514 3 H s @@ -30424,7 +31304,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.157373 2 H s Vector 9 Occ=0.000000D+00 E= 1.098902D+00 - MO Center= -2.7D-01, -2.2D-14, -1.2D-01, r^2= 1.4D+00 + MO Center= -2.7D-01, -1.1D-14, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.129271 2 H s 6 0.917800 1 O s @@ -30434,7 +31314,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.211784 3 H s 15 -0.180319 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.145686D+00 - MO Center= -1.4D-01, -1.2D-13, 5.2D-01, r^2= 1.0D+00 + MO Center= -1.4D-01, 6.7D-13, 5.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.686219 1 O s 2 -0.787135 1 O s @@ -30444,13 +31324,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.150948 3 H s Vector 11 Occ=0.000000D+00 E= 1.167663D+00 - MO Center= -1.5D-02, 6.8D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.5D-02, -6.9D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039383 1 O py 4 -0.958548 1 O py Vector 12 Occ=0.000000D+00 E= 1.367650D+00 - MO Center= -1.6D-01, -3.9D-15, 1.3D-01, r^2= 1.3D+00 + MO Center= -1.6D-01, -1.8D-15, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.420746 1 O px 3 -1.003770 1 O px @@ -30459,7 +31339,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.162746 3 H s Vector 13 Occ=0.000000D+00 E= 1.426389D+00 - MO Center= -7.3D-02, 5.2D-14, -4.0D-01, r^2= 1.2D+00 + MO Center= -7.3D-02, 8.0D-14, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.011975 1 O s 2 -1.269899 1 O s @@ -30469,14 +31349,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.260038 3 H s 16 -0.257553 2 H s Vector 14 Occ=0.000000D+00 E= 2.049045D+00 - MO Center= -6.9D-03, 1.6D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -6.9D-03, -2.1D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.002929 1 O dzz 10 -0.602621 1 O dxx 13 -0.351386 1 O dyy 6 -0.159398 1 O s Vector 15 Occ=0.000000D+00 E= 2.054943D+00 - MO Center= -2.8D-03, -2.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -2.8D-03, -8.2D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.593804 1 O dxy 14 0.677153 1 O dyz @@ -30484,13 +31364,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.918364199700 0.000000000000 1.118288529014 - 0.000000000000 8.585303871019 0.000000000000 - 1.118288529014 0.000000000000 5.666939671319 + 2.918364199296 0.000000000000 1.118288529051 + 0.000000000000 8.585303871165 0.000000000000 + 1.118288529051 0.000000000000 5.666939671869 Mulliken analysis of the total density -------------------------------------- @@ -30506,14 +31386,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.054962 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.897675 0.000000 -0.159349 2 2 0 0 -2.791558 0.000000 5.616916 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.334013 0.000000 -1.058008 2 0 2 0 -5.576945 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -30529,21 +31409,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8993560040 A.U. + Dipole moment 0.8993560039 A.U. DMX 0.0549624642 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8976749687 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8993560040 A.U. + Total dipole 0.8993560039 A.U. - Dipole moment 2.2859522250 Debye(s) + Dipole moment 2.2859522249 Debye(s) DMX 0.1397017052 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2816794273 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2816794271 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2859522250 DEBYE(S) + Total dipole 2.2859522249 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -30561,8 +31441,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -30576,7 +31456,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 17.3s + Forming initial guess at 33.1s Loading old vectors from job with title : @@ -30584,7 +31464,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 17.3s + Starting SCF solution at 33.1s @@ -30599,55 +31479,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9425775768 8.96D-02 3.60D-02 16.2 - 2 -75.9431959380 7.24D-03 2.93D-03 16.2 - 3 -75.9432036315 1.38D-05 6.16D-06 16.3 - 4 -75.9432036315 5.47D-08 2.14D-08 16.3 + 1 -75.9425775768 8.96D-02 3.60D-02 33.1 + 2 -75.9431959380 7.24D-03 2.93D-03 33.1 + 3 -75.9432036315 1.38D-05 6.16D-06 33.3 + 4 -75.9432036315 5.47D-08 2.14D-08 33.3 Final RHF results ------------------ - Total SCF energy = -75.943203631512 - One-electron energy = -120.562735901479 - Two-electron energy = 36.753257766712 - Nuclear repulsion energy = 7.866274503255 + Total SCF energy = -75.943203631496 + One-electron energy = -120.562735901027 + Two-electron energy = 36.753257766533 + Nuclear repulsion energy = 7.866274502997 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5901 - 2 -1.2840 - 3 -0.6366 - 4 -0.5250 - 5 -0.4924 - 6 0.1392 - 7 0.2654 - 8 0.9210 - 9 1.0734 - 10 1.1383 - 11 1.1674 - 12 1.3612 - 13 1.4217 - 14 2.0551 - 15 2.0612 + 1 -20.5901 + 2 -1.2840 + 3 -0.6366 + 4 -0.5250 + 5 -0.4924 + 6 0.1392 + 7 0.2654 + 8 0.9210 + 9 1.0734 + 10 1.1383 + 11 1.1674 + 12 1.3612 + 13 1.4217 + 14 2.0551 + 15 2.0612 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.283953D+00 - MO Center= -9.3D-02, 4.7D-14, -6.8D-03, r^2= 5.1D-01 + MO Center= -9.3D-02, -8.9D-14, -6.8D-03, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.484676 1 O s 6 0.483933 1 O s 1 -0.214550 1 O s Vector 3 Occ=2.000000D+00 E=-6.366328D-01 - MO Center= -1.2D-03, 6.6D-14, -4.7D-02, r^2= 8.7D-01 + MO Center= -1.2D-03, -1.5D-15, -4.7D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.455959 1 O px 7 0.300177 1 O px @@ -30655,7 +31535,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.196322 1 O s Vector 4 Occ=2.000000D+00 E=-5.250136D-01 - MO Center= 1.7D-01, -1.0D-13, 2.4D-04, r^2= 9.5D-01 + MO Center= 1.7D-01, 1.3D-13, 2.4D-04, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.490748 1 O pz 9 0.379445 1 O pz @@ -30663,13 +31543,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.206901 3 H s 3 -0.153832 1 O px Vector 5 Occ=2.000000D+00 E=-4.923907D-01 - MO Center= -2.0D-02, -2.8D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.0D-02, 3.1D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647341 1 O py 8 0.503348 1 O py Vector 6 Occ=0.000000D+00 E= 1.392079D-01 - MO Center= 6.8D-01, 3.9D-14, -5.8D-01, r^2= 2.0D+00 + MO Center= 6.8D-01, -3.0D-14, -5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.024594 3 H s 6 -0.824907 1 O s @@ -30678,7 +31558,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.198373 1 O px 18 0.171780 3 H s Vector 7 Occ=0.000000D+00 E= 2.653518D-01 - MO Center= -7.7D-01, -2.4D-14, -6.1D-01, r^2= 2.0D+00 + MO Center= -7.7D-01, -2.0D-15, -6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.590745 2 H s 6 -0.782166 1 O s @@ -30686,7 +31566,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.315423 1 O px 9 0.242354 1 O pz Vector 8 Occ=0.000000D+00 E= 9.210159D-01 - MO Center= 1.0D+00, 2.5D-14, -6.3D-01, r^2= 1.2D+00 + MO Center= 1.0D+00, -1.2D-14, -6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.259300 3 H s 18 -1.159784 3 H s @@ -30695,7 +31575,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.184384 1 O pz 3 0.178632 1 O px Vector 9 Occ=0.000000D+00 E= 1.073389D+00 - MO Center= -4.9D-01, -6.5D-15, -2.6D-01, r^2= 1.2D+00 + MO Center= -4.9D-01, 2.5D-15, -2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.191831 2 H s 17 -0.787294 2 H s @@ -30704,7 +31584,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.212240 1 O pz 13 -0.212082 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.138260D+00 - MO Center= -9.6D-03, -1.3D-13, 6.0D-01, r^2= 1.0D+00 + MO Center= -9.6D-03, 4.9D-13, 6.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.891631 1 O s 2 -0.927311 1 O s @@ -30714,13 +31594,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.189042 2 H s Vector 11 Occ=0.000000D+00 E= 1.167359D+00 - MO Center= -1.5D-02, 6.1D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.5D-02, -5.1D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040133 1 O py 4 -0.957581 1 O py Vector 12 Occ=0.000000D+00 E= 1.361226D+00 - MO Center= -1.4D-01, -3.4D-15, 1.7D-01, r^2= 1.3D+00 + MO Center= -1.4D-01, -1.2D-15, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.425906 1 O px 3 -0.996917 1 O px @@ -30729,7 +31609,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.167614 3 H s Vector 13 Occ=0.000000D+00 E= 1.421743D+00 - MO Center= -5.2D-02, 5.1D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -5.2D-02, 7.8D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.842480 1 O s 2 -1.218484 1 O s @@ -30739,14 +31619,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.271264 2 H s 19 -0.235858 3 H s Vector 14 Occ=0.000000D+00 E= 2.055125D+00 - MO Center= -6.7D-03, 1.5D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -6.7D-03, -1.9D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000783 1 O dzz 10 -0.609900 1 O dxx 13 -0.345490 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.061239D+00 - MO Center= -3.1D-03, -2.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -3.1D-03, -8.5D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.591500 1 O dxy 14 0.682601 1 O dyz @@ -30754,13 +31634,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.103247120871 0.000000000000 1.153687797849 - 0.000000000000 9.126026346688 0.000000000000 - 1.153687797849 0.000000000000 6.022779225817 + 3.103247120522 0.000000000000 1.153687797917 + 0.000000000000 9.126026347339 0.000000000000 + 1.153687797917 0.000000000000 6.022779226817 Mulliken analysis of the total density -------------------------------------- @@ -30776,14 +31656,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.044355 0.000000 0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.901630 0.000000 -0.194759 2 2 0 0 -2.743251 0.000000 5.969993 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.332318 0.000000 -1.092152 2 0 2 0 -5.624717 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -30799,21 +31679,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9027203123 A.U. + Dipole moment 0.9027203122 A.U. DMX 0.0443545873 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9016299866 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9027203123 A.U. + Total dipole 0.9027203122 A.U. - Dipole moment 2.2945035084 Debye(s) + Dipole moment 2.2945035083 Debye(s) DMX 0.1127389677 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2917321561 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2917321560 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2945035084 DEBYE(S) + Total dipole 2.2945035083 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -30831,8 +31711,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -30846,7 +31726,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 17.5s + Forming initial guess at 33.4s Loading old vectors from job with title : @@ -30854,7 +31734,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 17.5s + Starting SCF solution at 33.4s @@ -30869,55 +31749,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9302799423 8.42D-02 3.47D-02 16.3 - 2 -75.9308456090 7.03D-03 2.77D-03 16.4 - 3 -75.9308531131 1.39D-05 5.91D-06 16.4 - 4 -75.9308531131 7.20D-08 2.95D-08 16.4 + 1 -75.9302799423 8.42D-02 3.47D-02 33.4 + 2 -75.9308456090 7.03D-03 2.77D-03 33.5 + 3 -75.9308531131 1.39D-05 5.91D-06 33.6 + 4 -75.9308531131 7.20D-08 2.95D-08 33.7 Final RHF results ------------------ - Total SCF energy = -75.930853113067 - One-electron energy = -120.104915526140 - Two-electron energy = 36.549986685616 - Nuclear repulsion energy = 7.624075727458 + Total SCF energy = -75.930853113070 + One-electron energy = -120.104915526454 + Two-electron energy = 36.549986685780 + Nuclear repulsion energy = 7.624075727604 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5961 - 2 -1.2726 - 3 -0.6239 - 4 -0.5180 - 5 -0.4919 - 6 0.1292 - 7 0.2551 - 8 0.9185 - 9 1.0468 - 10 1.1336 - 11 1.1670 - 12 1.3572 - 13 1.4168 - 14 2.0607 - 15 2.0671 + 1 -20.5961 + 2 -1.2726 + 3 -0.6239 + 4 -0.5180 + 5 -0.4919 + 6 0.1292 + 7 0.2551 + 8 0.9185 + 9 1.0468 + 10 1.1336 + 11 1.1670 + 12 1.3572 + 13 1.4168 + 14 2.0607 + 15 2.0671 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.272640D+00 - MO Center= -8.8D-02, 4.8D-14, 4.4D-03, r^2= 5.2D-01 + MO Center= -8.8D-02, -9.0D-14, 4.4D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.492958 1 O s 2 0.487354 1 O s 1 -0.215752 1 O s Vector 3 Occ=2.000000D+00 E=-6.238619D-01 - MO Center= -2.8D-02, 6.5D-14, -4.9D-02, r^2= 9.0D-01 + MO Center= -2.8D-02, 4.9D-16, -4.9D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.448795 1 O px 7 0.300918 1 O px @@ -30925,7 +31805,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.193421 1 O s 17 -0.159352 2 H s Vector 4 Occ=2.000000D+00 E=-5.179977D-01 - MO Center= 2.0D-01, -1.1D-13, -2.3D-02, r^2= 9.9D-01 + MO Center= 2.0D-01, 1.4D-13, -2.3D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.481675 1 O pz 9 0.374769 1 O pz @@ -30933,13 +31813,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.209546 3 H s 3 -0.162723 1 O px Vector 5 Occ=2.000000D+00 E=-4.918783D-01 - MO Center= -2.0D-02, -8.9D-15, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.0D-02, 1.4D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648916 1 O py 8 0.501685 1 O py Vector 6 Occ=0.000000D+00 E= 1.292030D-01 - MO Center= 6.9D-01, 3.4D-14, -5.7D-01, r^2= 2.0D+00 + MO Center= 6.9D-01, -2.7D-14, -5.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.992294 3 H s 6 -0.766455 1 O s @@ -30948,7 +31828,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.201004 1 O px 18 0.179751 3 H s Vector 7 Occ=0.000000D+00 E= 2.550505D-01 - MO Center= -7.8D-01, -2.1D-14, -6.0D-01, r^2= 2.0D+00 + MO Center= -7.8D-01, -2.5D-15, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.525509 2 H s 6 -0.741607 1 O s @@ -30956,7 +31836,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.322086 1 O px 9 0.248020 1 O pz Vector 8 Occ=0.000000D+00 E= 9.185007D-01 - MO Center= 1.1D+00, 2.5D-14, -6.7D-01, r^2= 1.2D+00 + MO Center= 1.1D+00, -1.0D-14, -6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.280204 3 H s 18 -1.165196 3 H s @@ -30965,7 +31845,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.192629 1 O pz 3 0.176697 1 O px Vector 9 Occ=0.000000D+00 E= 1.046844D+00 - MO Center= -6.1D-01, 5.7D-16, -3.3D-01, r^2= 1.1D+00 + MO Center= -6.1D-01, 1.1D-14, -3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.199348 2 H s 17 -0.880860 2 H s @@ -30974,7 +31854,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.193399 1 O pz 13 -0.174882 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.133649D+00 - MO Center= 3.3D-02, -1.5D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 3.3D-02, 4.0D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.998231 1 O s 2 -0.996509 1 O s @@ -30984,13 +31864,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.201078 2 H s Vector 11 Occ=0.000000D+00 E= 1.166976D+00 - MO Center= -1.5D-02, 6.8D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.5D-02, -4.2D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040954 1 O py 4 -0.956522 1 O py Vector 12 Occ=0.000000D+00 E= 1.357172D+00 - MO Center= -1.1D-01, -3.8D-15, 2.0D-01, r^2= 1.2D+00 + MO Center= -1.1D-01, -7.0D-16, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.414676 1 O px 3 -0.989395 1 O px @@ -30999,7 +31879,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.175997 1 O s 12 0.165103 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.416839D+00 - MO Center= -3.9D-02, 5.0D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -3.9D-02, 7.7D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.687363 1 O s 2 -1.171366 1 O s @@ -31009,14 +31889,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.280813 2 H s 13 -0.222640 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.060740D+00 - MO Center= -6.6D-03, 1.4D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -6.6D-03, -1.7D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998289 1 O dzz 10 -0.617991 1 O dxx 13 -0.338651 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.067124D+00 - MO Center= -3.5D-03, -2.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -3.5D-03, -9.0D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.589799 1 O dxy 14 0.686606 1 O dyz @@ -31024,13 +31904,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.293915884529 0.000000000000 1.189087068171 - 0.000000000000 9.683575805348 0.000000000000 - 1.189087068171 0.000000000000 6.389659920819 + 3.293915883744 0.000000000000 1.189087068178 + 0.000000000000 9.683575805088 0.000000000000 + 1.189087068178 0.000000000000 6.389659921345 Mulliken analysis of the total density -------------------------------------- @@ -31046,14 +31926,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.033941 0.000000 0.217749 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.904154 0.000000 -0.230170 2 2 0 0 -2.695259 0.000000 6.334025 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.328921 0.000000 -1.126297 2 0 2 0 -5.670990 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -31069,21 +31949,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9047904038 A.U. DMX 0.0339410331 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9041535716 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9047904038 A.U. - Dipole moment 2.2997651960 Debye(s) - DMX 0.0862701530 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2981465179 DMZEFC 0.0000000000 + Dipole moment 2.2997651959 Debye(s) + DMX 0.0862701531 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2981465177 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2997651960 DEBYE(S) + Total dipole 2.2997651959 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -31101,8 +31981,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -31116,7 +31996,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 17.6s + Forming initial guess at 33.8s Loading old vectors from job with title : @@ -31124,7 +32004,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 17.6s + Starting SCF solution at 33.8s @@ -31139,55 +32019,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9163465130 7.92D-02 3.31D-02 16.5 - 2 -75.9168705055 2.09D-03 7.74D-04 16.5 - 3 -75.9168712216 2.40D-06 8.49D-07 16.6 - 4 -75.9168712216 7.45D-08 2.89D-08 16.6 + 1 -75.9163465130 7.92D-02 3.31D-02 33.7 + 2 -75.9168705055 2.09D-03 7.74D-04 33.8 + 3 -75.9168712216 2.40D-06 8.49D-07 33.9 + 4 -75.9168712216 7.45D-08 2.89D-08 34.0 Final RHF results ------------------ - Total SCF energy = -75.916871221625 - One-electron energy = -119.669050384862 - Two-electron energy = 36.355610301378 - Nuclear repulsion energy = 7.396568861859 + Total SCF energy = -75.916871221615 + One-electron energy = -119.669050384787 + Two-electron energy = 36.355610301372 + Nuclear repulsion energy = 7.396568861799 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6019 - 2 -1.2626 - 3 -0.6117 - 4 -0.5111 - 5 -0.4916 - 6 0.1193 - 7 0.2443 - 8 0.9173 - 9 1.0222 - 10 1.1297 - 11 1.1665 - 12 1.3546 - 13 1.4116 - 14 2.0659 - 15 2.0726 + 1 -20.6019 + 2 -1.2626 + 3 -0.6117 + 4 -0.5111 + 5 -0.4916 + 6 0.1193 + 7 0.2443 + 8 0.9173 + 9 1.0222 + 10 1.1297 + 11 1.1665 + 12 1.3546 + 13 1.4116 + 14 2.0659 + 15 2.0726 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.262572D+00 - MO Center= -8.3D-02, 4.9D-14, 1.5D-02, r^2= 5.2D-01 + MO Center= -8.3D-02, -9.1D-14, 1.5D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.500773 1 O s 2 0.490179 1 O s 1 -0.216949 1 O s Vector 3 Occ=2.000000D+00 E=-6.117362D-01 - MO Center= -5.5D-02, 6.5D-14, -5.3D-02, r^2= 9.2D-01 + MO Center= -5.5D-02, 2.5D-15, -5.3D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.441710 1 O px 7 0.301130 1 O px @@ -31195,7 +32075,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.189883 1 O s 17 -0.171512 2 H s Vector 4 Occ=2.000000D+00 E=-5.110731D-01 - MO Center= 2.2D-01, -1.3D-13, -4.5D-02, r^2= 1.0D+00 + MO Center= 2.2D-01, 1.6D-13, -4.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.472635 1 O pz 9 0.369788 1 O pz @@ -31203,13 +32083,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.205785 1 O s 3 -0.171412 1 O px Vector 5 Occ=2.000000D+00 E=-4.916436D-01 - MO Center= -1.9D-02, 1.8D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.9D-02, -1.2D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650585 1 O py 8 0.499912 1 O py Vector 6 Occ=0.000000D+00 E= 1.192681D-01 - MO Center= 6.9D-01, 3.0D-14, -5.7D-01, r^2= 2.0D+00 + MO Center= 6.9D-01, -2.4D-14, -5.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.961093 3 H s 6 -0.712091 1 O s @@ -31218,7 +32098,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.203068 1 O px 18 0.187020 3 H s Vector 7 Occ=0.000000D+00 E= 2.442502D-01 - MO Center= -7.8D-01, -1.9D-14, -6.0D-01, r^2= 2.0D+00 + MO Center= -7.8D-01, -2.9D-15, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.462108 2 H s 6 -0.700693 1 O s @@ -31226,7 +32106,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.328556 1 O px 9 0.252083 1 O pz Vector 8 Occ=0.000000D+00 E= 9.173202D-01 - MO Center= 1.1D+00, 2.5D-14, -7.1D-01, r^2= 1.2D+00 + MO Center= 1.1D+00, -8.9D-15, -7.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.293886 3 H s 18 -1.170022 3 H s @@ -31236,16 +32116,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.171489 1 O px Vector 9 Occ=0.000000D+00 E= 1.022173D+00 - MO Center= -6.9D-01, 3.0D-15, -3.7D-01, r^2= 1.1D+00 + MO Center= -6.9D-01, 1.4D-14, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.195019 2 H s 17 -0.959479 2 H s - 6 0.452413 1 O s 12 0.274226 1 O dxz - 2 -0.273842 1 O s 5 0.211733 1 O pz + 6 0.452413 1 O s 2 -0.273842 1 O s + 12 0.274226 1 O dxz 5 0.211733 1 O pz 7 0.186924 1 O px 3 0.156481 1 O px Vector 10 Occ=0.000000D+00 E= 1.129654D+00 - MO Center= 4.4D-02, -1.7D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 4.4D-02, 3.3D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.071709 1 O s 2 -1.041927 1 O s @@ -31255,13 +32135,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.215030 3 H s Vector 11 Occ=0.000000D+00 E= 1.166534D+00 - MO Center= -1.5D-02, 8.0D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.5D-02, -3.5D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041828 1 O py 4 -0.955392 1 O py Vector 12 Occ=0.000000D+00 E= 1.354606D+00 - MO Center= -8.0D-02, -4.8D-15, 2.2D-01, r^2= 1.2D+00 + MO Center= -8.0D-02, -3.1D-16, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.392962 1 O px 3 -0.982207 1 O px @@ -31270,24 +32150,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.191724 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.411568D+00 - MO Center= -3.3D-02, 5.0D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -3.3D-02, 7.5D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.544854 1 O s 9 -1.130224 1 O pz - 2 -1.127450 1 O s 17 -0.725476 2 H s + 6 2.544854 1 O s 2 -1.127450 1 O s + 9 -1.130224 1 O pz 17 -0.725476 2 H s 5 0.685444 1 O pz 10 -0.536395 1 O dxx 18 -0.388237 3 H s 15 -0.343521 1 O dzz 16 -0.289461 2 H s 7 -0.225829 1 O px Vector 14 Occ=0.000000D+00 E= 2.065872D+00 - MO Center= -6.5D-03, 1.3D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -6.5D-03, -1.5D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.995411 1 O dzz 10 -0.626982 1 O dxx 13 -0.330648 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.072569D+00 - MO Center= -3.8D-03, -2.4D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -3.8D-03, -8.9D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.588576 1 O dxy 14 0.689482 1 O dyz @@ -31295,13 +32175,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.490370490673 0.000000000000 1.224486339980 - 0.000000000000 10.257952246998 0.000000000000 - 1.224486339980 0.000000000000 6.767581756325 + 3.490370489935 0.000000000000 1.224486340017 + 0.000000000000 10.257952247260 0.000000000000 + 1.224486340017 0.000000000000 6.767581757325 Mulliken analysis of the total density -------------------------------------- @@ -31320,11 +32200,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.023835 0.000000 0.217749 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.905366 0.000000 -0.265581 2 2 0 0 -2.647629 0.000000 6.709012 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.323981 0.000000 -1.160442 2 0 2 0 -5.715760 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -31340,21 +32220,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9056800363 A.U. + Dipole moment 0.9056800362 A.U. DMX 0.0238354782 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9053663336 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9053663335 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9056800363 A.U. + Total dipole 0.9056800362 A.U. - Dipole moment 2.3020264332 Debye(s) + Dipole moment 2.3020264330 Debye(s) DMX 0.0605842004 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3012290746 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3012290744 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3020264332 DEBYE(S) + Total dipole 2.3020264330 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -31372,8 +32252,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -31387,7 +32267,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 17.8s + Forming initial guess at 34.1s Loading old vectors from job with title : @@ -31395,7 +32275,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 17.8s + Starting SCF solution at 34.1s @@ -31410,50 +32290,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.2948875550 1.92D+00 8.33D-01 16.6 - 2 -75.4884273213 5.99D-01 2.86D-01 16.6 - 3 -75.5130985481 1.61D-01 7.14D-02 16.6 - 4 -75.5152514628 6.95D-03 2.10D-03 16.7 - 5 -75.5152550515 8.26D-06 3.19D-06 16.7 - 6 -75.5152550515 8.80D-08 3.36D-08 16.7 + 1 -75.2948875548 1.92D+00 8.33D-01 34.0 + 2 -75.4884273212 5.99D-01 2.86D-01 34.0 + 3 -75.5130985480 1.61D-01 7.14D-02 34.1 + 4 -75.5152514627 6.95D-03 2.10D-03 34.1 + 5 -75.5152550514 8.26D-06 3.19D-06 34.2 + 6 -75.5152550514 8.80D-08 3.36D-08 34.3 Final RHF results ------------------ - Total SCF energy = -75.515255051510 - One-electron energy = -129.295048325185 - Two-electron energy = 40.538864547869 - Nuclear repulsion energy = 13.240928725806 + Total SCF energy = -75.515255051409 + One-electron energy = -129.295048325590 + Two-electron energy = 40.538864548027 + Nuclear repulsion energy = 13.240928726154 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5193 - 2 -1.5569 - 3 -0.8813 - 4 -0.6193 - 5 -0.5318 - 6 0.2456 - 7 0.3468 - 8 1.0538 - 9 1.1419 - 10 1.1545 - 11 1.4344 - 12 1.4771 - 13 1.8136 - 14 1.9772 - 15 1.9786 + 1 -20.5193 + 2 -1.5569 + 3 -0.8813 + 4 -0.6193 + 5 -0.5318 + 6 0.2456 + 7 0.3468 + 8 1.0538 + 9 1.1419 + 10 1.1545 + 11 1.4344 + 12 1.4771 + 13 1.8136 + 14 1.9772 + 15 1.9786 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.556905D+00 - MO Center= -1.1D-01, 3.7D-14, -1.2D-01, r^2= 3.8D-01 + MO Center= -1.1D-01, -6.5D-14, -1.2D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.462872 1 O s 16 0.285825 2 H s @@ -31461,7 +32341,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.178000 1 O pz Vector 3 Occ=2.000000D+00 E=-8.813040D-01 - MO Center= 1.6D-01, 5.5D-14, -5.3D-02, r^2= 5.3D-01 + MO Center= 1.6D-01, -1.1D-14, -5.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.559287 1 O px 16 -0.279948 2 H s @@ -31469,20 +32349,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.153562 1 O s Vector 4 Occ=2.000000D+00 E=-6.193047D-01 - MO Center= -1.0D-02, -3.0D-14, 2.7D-01, r^2= 5.4D-01 + MO Center= -1.0D-02, 9.5D-14, 2.7D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.586327 1 O pz 9 0.376100 1 O pz 6 0.354577 1 O s 2 0.178667 1 O s Vector 5 Occ=2.000000D+00 E=-5.318104D-01 - MO Center= -1.6D-02, -3.1D-13, 6.9D-02, r^2= 5.9D-01 + MO Center= -1.6D-02, 1.1D-13, 6.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650624 1 O py 8 0.498837 1 O py Vector 6 Occ=0.000000D+00 E= 2.456214D-01 - MO Center= 2.6D-01, 2.3D-13, -6.4D-01, r^2= 2.5D+00 + MO Center= 2.6D-01, 5.0D-14, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.994797 1 O s 19 -1.313533 3 H s @@ -31490,7 +32370,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.153290 1 O px Vector 7 Occ=0.000000D+00 E= 3.468011D-01 - MO Center= -1.9D-01, -4.7D-14, -5.7D-01, r^2= 2.9D+00 + MO Center= -1.9D-01, 2.1D-14, -5.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.510357 2 H s 19 -1.787060 3 H s @@ -31498,7 +32378,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.239872 1 O px Vector 8 Occ=0.000000D+00 E= 1.053834D+00 - MO Center= 2.9D-01, 5.9D-14, 4.1D-01, r^2= 1.2D+00 + MO Center= 2.9D-01, 2.3D-14, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.268568 1 O px 17 0.990322 2 H s @@ -31508,7 +32388,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.282045 1 O s 10 -0.173105 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.141921D+00 - MO Center= -1.8D-01, -6.5D-15, 2.3D-01, r^2= 1.2D+00 + MO Center= -1.8D-01, 8.4D-14, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.145328 1 O px 18 -0.954014 3 H s @@ -31518,23 +32398,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.224574 1 O dxz 13 0.182618 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.154549D+00 - MO Center= -5.7D-03, -8.0D-14, 9.9D-02, r^2= 1.1D+00 + MO Center= -5.7D-03, -2.7D-13, 9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042399 1 O py 4 -0.954246 1 O py Vector 11 Occ=0.000000D+00 E= 1.434428D+00 - MO Center= 3.3D-01, -5.6D-15, -1.6D-01, r^2= 1.1D+00 + MO Center= 3.3D-01, 2.0D-14, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.356863 3 H s 7 -1.296700 1 O px 17 -1.179659 2 H s 3 0.773969 1 O px 18 -0.664093 3 H s 5 -0.445888 1 O pz 16 -0.345647 2 H s 12 0.287096 1 O dxz - 6 0.274685 1 O s 2 0.274305 1 O s + 2 0.274305 1 O s 6 0.274685 1 O s Vector 12 Occ=0.000000D+00 E= 1.477137D+00 - MO Center= -2.9D-02, 4.3D-14, -2.7D-01, r^2= 1.6D+00 + MO Center= -2.9D-02, 6.1D-14, -2.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.965519 1 O s 17 -1.654145 2 H s @@ -31544,7 +32424,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.325154 1 O dyy 18 -0.294962 3 H s Vector 13 Occ=0.000000D+00 E= 1.813571D+00 - MO Center= -2.7D-01, 1.4D-15, -6.0D-02, r^2= 7.5D-01 + MO Center= -2.7D-01, 2.1D-14, -6.0D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.532174 1 O s 17 -1.236456 2 H s @@ -31554,7 +32434,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.402767 1 O dxx 15 -0.319479 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.977197D+00 - MO Center= -7.7D-03, 5.7D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -7.7D-03, -6.2D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.967426 1 O dzz 13 -0.539842 1 O dyy @@ -31562,7 +32442,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.153283 1 O dxz Vector 15 Occ=0.000000D+00 E= 1.978640D+00 - MO Center= -1.0D-02, -2.4D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= -1.0D-02, -1.3D-14, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.722981 1 O dxy 14 0.171268 1 O dyz @@ -31574,9 +32454,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.128872538547 0.000000000000 0.539386859563 - 0.000000000000 3.343730999873 0.000000000000 - 0.539386859563 0.000000000000 2.214858461326 + 1.128872538971 0.000000000000 0.539386859641 + 0.000000000000 3.343730999744 0.000000000000 + 0.539386859641 0.000000000000 2.214858460773 Mulliken analysis of the total density -------------------------------------- @@ -31592,14 +32472,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.117301 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.735278 0.000000 0.265581 2 2 0 0 -3.310360 0.000000 2.194018 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.166661 0.000000 -0.504210 2 0 2 0 -4.887178 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -31617,19 +32497,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7445754586 A.U. + Dipole moment 0.7445754587 A.U. DMX 0.1173008080 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7352775898 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7352775899 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7445754586 A.U. + Total dipole 0.7445754587 A.U. - Dipole moment 1.8925363469 Debye(s) + Dipole moment 1.8925363471 Debye(s) DMX 0.2981511680 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8689033430 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8689033432 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8925363469 DEBYE(S) + Total dipole 1.8925363471 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -31647,8 +32527,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -31662,7 +32542,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 17.9s + Forming initial guess at 34.4s Loading old vectors from job with title : @@ -31670,7 +32550,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 17.9s + Starting SCF solution at 34.4s @@ -31685,48 +32565,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.6500446754 1.86D-01 7.17D-02 16.8 - 2 -75.6517488477 8.27D-03 3.35D-03 16.8 - 3 -75.6517550765 4.43D-05 1.78D-05 16.8 - 4 -75.6517550767 9.92D-08 5.16D-08 16.9 + 1 -75.6500446754 1.86D-01 7.17D-02 34.3 + 2 -75.6517488477 8.27D-03 3.35D-03 34.4 + 3 -75.6517550766 4.43D-05 1.78D-05 34.5 + 4 -75.6517550767 9.92D-08 5.16D-08 34.6 Final RHF results ------------------ - Total SCF energy = -75.651755076673 - One-electron energy = -128.343828954985 - Two-electron energy = 40.130389053447 - Nuclear repulsion energy = 12.561684824865 + Total SCF energy = -75.651755076701 + One-electron energy = -128.343828954538 + Two-electron energy = 40.130389053239 + Nuclear repulsion energy = 12.561684824598 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5203 - 2 -1.5263 - 3 -0.8566 - 4 -0.6122 - 5 -0.5261 - 6 0.2417 - 7 0.3439 - 8 1.0577 - 9 1.1330 - 10 1.1581 - 11 1.3972 - 12 1.4697 - 13 1.7703 - 14 1.9778 - 15 1.9824 + 1 -20.5203 + 2 -1.5263 + 3 -0.8566 + 4 -0.6122 + 5 -0.5261 + 6 0.2417 + 7 0.3439 + 8 1.0577 + 9 1.1330 + 10 1.1581 + 11 1.3972 + 12 1.4697 + 13 1.7703 + 14 1.9778 + 15 1.9824 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.526310D+00 - MO Center= -1.1D-01, 4.1D-14, -1.2D-01, r^2= 4.0D-01 + MO Center= -1.1D-01, -7.0D-14, -1.2D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466304 1 O s 16 0.269404 2 H s @@ -31734,7 +32614,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.167778 1 O pz Vector 3 Occ=2.000000D+00 E=-8.566323D-01 - MO Center= 1.6D-01, 5.7D-14, -5.5D-02, r^2= 5.5D-01 + MO Center= 1.6D-01, -1.2D-14, -5.5D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.550428 1 O px 16 -0.273103 2 H s @@ -31742,7 +32622,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.153965 1 O s Vector 4 Occ=2.000000D+00 E=-6.121761D-01 - MO Center= -6.2D-03, -4.5D-14, 2.6D-01, r^2= 5.6D-01 + MO Center= -6.2D-03, 9.1D-14, 2.6D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.581493 1 O pz 9 0.382281 1 O pz @@ -31750,13 +32630,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.152430 3 H s Vector 5 Occ=2.000000D+00 E=-5.261138D-01 - MO Center= -1.6D-02, -3.0D-13, 7.3D-02, r^2= 5.9D-01 + MO Center= -1.6D-02, 1.3D-13, 7.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647388 1 O py 8 0.502442 1 O py Vector 6 Occ=0.000000D+00 E= 2.416724D-01 - MO Center= 2.9D-01, 2.2D-13, -6.4D-01, r^2= 2.5D+00 + MO Center= 2.9D-01, 5.1D-14, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.900433 1 O s 19 -1.308438 3 H s @@ -31764,7 +32644,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.164535 1 O px Vector 7 Occ=0.000000D+00 E= 3.439372D-01 - MO Center= -2.4D-01, -4.6D-14, -5.8D-01, r^2= 2.8D+00 + MO Center= -2.4D-01, 2.1D-14, -5.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.402770 2 H s 19 -1.652079 3 H s @@ -31772,17 +32652,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.246602 1 O px Vector 8 Occ=0.000000D+00 E= 1.057684D+00 - MO Center= 3.2D-01, 6.3D-14, 3.9D-01, r^2= 1.1D+00 + MO Center= 3.2D-01, 1.5D-15, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.309460 1 O px 17 0.854079 2 H s - 9 0.852074 1 O pz 16 0.723603 2 H s + 7 1.309460 1 O px 9 0.852074 1 O pz + 17 0.854079 2 H s 16 0.723603 2 H s 5 -0.545442 1 O pz 18 -0.472377 3 H s 6 -0.274680 1 O s 19 -0.246907 3 H s 2 -0.245654 1 O s 10 -0.172122 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.132988D+00 - MO Center= -1.4D-01, 7.3D-15, 2.3D-01, r^2= 1.2D+00 + MO Center= -1.4D-01, 7.0D-14, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.926237 3 H s 9 0.838797 1 O pz @@ -31792,13 +32672,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.212484 1 O dyy 15 -0.187930 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.158080D+00 - MO Center= -6.3D-03, -9.8D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -6.3D-03, -2.5D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040657 1 O py 4 -0.956665 1 O py Vector 11 Occ=0.000000D+00 E= 1.397228D+00 - MO Center= 3.0D-01, -2.0D-16, -1.3D-01, r^2= 1.2D+00 + MO Center= 3.0D-01, 2.1D-14, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.376414 1 O px 19 -1.308911 3 H s @@ -31808,7 +32688,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.227701 1 O s 12 -0.206204 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.469672D+00 - MO Center= -2.0D-02, 4.3D-14, -2.9D-01, r^2= 1.6D+00 + MO Center= -2.0D-02, 6.4D-14, -2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.782745 1 O s 2 -1.598699 1 O s @@ -31818,7 +32698,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.313198 1 O dyy 18 -0.310912 3 H s Vector 13 Occ=0.000000D+00 E= 1.770253D+00 - MO Center= -3.1D-01, 4.9D-15, -9.4D-02, r^2= 7.5D-01 + MO Center= -3.1D-01, 2.2D-14, -9.4D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.475714 1 O s 17 -1.240072 2 H s @@ -31828,7 +32708,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.317646 1 O pz 10 0.317201 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.977795D+00 - MO Center= -6.9D-03, 5.1D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -6.9D-03, -7.3D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.985226 1 O dzz 10 -0.495050 1 O dxx @@ -31836,7 +32716,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.154972 1 O s Vector 15 Occ=0.000000D+00 E= 1.982426D+00 - MO Center= -8.0D-03, -2.2D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -8.0D-03, -1.1D-16, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.712938 1 O dxy 14 0.252886 1 O dyz @@ -31848,9 +32728,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.244325349803 0.000000000000 0.566919612499 - 0.000000000000 3.682529679665 0.000000000000 - 0.566919612499 0.000000000000 2.438204329862 + 1.244325350290 0.000000000000 0.566919612602 + 0.000000000000 3.682529679844 0.000000000000 + 0.566919612602 0.000000000000 2.438204329554 Mulliken analysis of the total density -------------------------------------- @@ -31866,14 +32746,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.115099 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.754739 0.000000 0.230170 2 2 0 0 -3.286116 0.000000 2.415629 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.180733 0.000000 -0.530768 2 0 2 0 -4.955097 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -31891,19 +32771,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7634652999 A.U. + Dipole moment 0.7634653000 A.U. DMX 0.1150990211 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7547393454 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7547393455 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7634652999 A.U. + Total dipole 0.7634653000 A.U. - Dipole moment 1.9405498971 Debye(s) + Dipole moment 1.9405498974 Debye(s) DMX 0.2925547417 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9183705654 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9183705657 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9405498971 DEBYE(S) + Total dipole 1.9405498974 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -31921,8 +32801,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -31936,7 +32816,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 18.1s + Forming initial guess at 34.9s Loading old vectors from job with title : @@ -31944,7 +32824,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 18.1s + Starting SCF solution at 34.9s @@ -31959,48 +32839,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7531704469 1.77D-01 7.17D-02 16.9 - 2 -75.7547629121 8.35D-03 3.45D-03 16.9 - 3 -75.7547695419 2.23D-05 8.29D-06 17.0 - 4 -75.7547695419 5.29D-08 3.52D-08 17.0 + 1 -75.7531704468 1.77D-01 7.17D-02 34.6 + 2 -75.7547629120 8.35D-03 3.45D-03 34.7 + 3 -75.7547695417 2.23D-05 8.29D-06 34.8 + 4 -75.7547695418 5.29D-08 3.52D-08 34.9 Final RHF results ------------------ - Total SCF energy = -75.754769541899 - One-electron energy = -127.451973391275 - Two-electron energy = 39.746939098148 - Nuclear repulsion energy = 11.950264751228 + Total SCF energy = -75.754769541769 + One-electron energy = -127.451973392286 + Two-electron energy = 39.746939098569 + Nuclear repulsion energy = 11.950264751948 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5234 - 2 -1.4968 - 3 -0.8328 - 4 -0.6051 - 5 -0.5209 - 6 0.2371 - 7 0.3405 - 8 1.0572 - 9 1.1255 - 10 1.1609 - 11 1.3654 - 12 1.4626 - 13 1.7202 - 14 1.9808 - 15 1.9873 + 1 -20.5234 + 2 -1.4968 + 3 -0.8328 + 4 -0.6051 + 5 -0.5209 + 6 0.2371 + 7 0.3405 + 8 1.0572 + 9 1.1255 + 10 1.1609 + 11 1.3654 + 12 1.4626 + 13 1.7202 + 14 1.9808 + 15 1.9873 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.496777D+00 - MO Center= -1.1D-01, 4.4D-14, -1.1D-01, r^2= 4.1D-01 + MO Center= -1.1D-01, -7.5D-14, -1.1D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468662 1 O s 6 0.293152 1 O s @@ -32008,7 +32888,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.157535 1 O pz Vector 3 Occ=2.000000D+00 E=-8.328066D-01 - MO Center= 1.5D-01, 5.9D-14, -5.7D-02, r^2= 5.8D-01 + MO Center= 1.5D-01, -1.3D-14, -5.7D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.542010 1 O px 16 -0.267455 2 H s @@ -32016,7 +32896,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.154591 1 O s Vector 4 Occ=2.000000D+00 E=-6.051291D-01 - MO Center= -1.1D-03, -6.0D-14, 2.5D-01, r^2= 5.8D-01 + MO Center= -1.1D-03, 8.7D-14, 2.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.576546 1 O pz 9 0.387516 1 O pz @@ -32024,13 +32904,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.155845 3 H s Vector 5 Occ=2.000000D+00 E=-5.209064D-01 - MO Center= -1.6D-02, -2.8D-13, 7.6D-02, r^2= 5.9D-01 + MO Center= -1.6D-02, 1.4D-13, 7.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644870 1 O py 8 0.505259 1 O py Vector 6 Occ=0.000000D+00 E= 2.371041D-01 - MO Center= 3.3D-01, 2.1D-13, -6.5D-01, r^2= 2.5D+00 + MO Center= 3.3D-01, 5.2D-14, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.805591 1 O s 19 -1.301289 3 H s @@ -32038,7 +32918,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.176145 1 O px Vector 7 Occ=0.000000D+00 E= 3.404594D-01 - MO Center= -2.9D-01, -4.5D-14, -6.0D-01, r^2= 2.8D+00 + MO Center= -2.9D-01, 2.1D-14, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.305185 2 H s 19 -1.524564 3 H s @@ -32046,7 +32926,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.253647 1 O px Vector 8 Occ=0.000000D+00 E= 1.057185D+00 - MO Center= 3.4D-01, 5.9D-14, 3.2D-01, r^2= 1.1D+00 + MO Center= 3.4D-01, -2.1D-14, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.295914 1 O px 16 0.695416 2 H s @@ -32056,7 +32936,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.159399 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.125531D+00 - MO Center= -5.8D-02, 2.9D-14, 2.5D-01, r^2= 1.3D+00 + MO Center= -5.8D-02, 6.7D-14, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.921448 1 O pz 18 0.840679 3 H s @@ -32066,13 +32946,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.234014 1 O dxz 15 -0.223968 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.160873D+00 - MO Center= -7.0D-03, -1.2D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -7.0D-03, -2.3D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039275 1 O py 4 -0.958560 1 O py Vector 11 Occ=0.000000D+00 E= 1.365426D+00 - MO Center= 2.3D-01, 7.0D-15, -7.9D-02, r^2= 1.2D+00 + MO Center= 2.3D-01, 2.1D-14, -7.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.435235 1 O px 19 -1.229188 3 H s @@ -32082,7 +32962,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.166798 1 O s Vector 12 Occ=0.000000D+00 E= 1.462615D+00 - MO Center= -5.2D-03, 4.3D-14, -3.0D-01, r^2= 1.5D+00 + MO Center= -5.2D-03, 6.7D-14, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.590607 1 O s 2 -1.568152 1 O s @@ -32092,7 +32972,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.322290 3 H s 13 -0.301852 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.720152D+00 - MO Center= -3.5D-01, 7.7D-15, -1.3D-01, r^2= 7.5D-01 + MO Center= -3.5D-01, 2.2D-14, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.429421 1 O s 17 -1.253758 2 H s @@ -32102,14 +32982,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.346223 1 O pz 10 0.236186 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.980842D+00 - MO Center= -6.7D-03, 4.7D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -6.7D-03, -7.2D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.995594 1 O dzz 10 -0.522273 1 O dxx 13 -0.451086 1 O dyy 6 -0.217617 1 O s Vector 15 Occ=0.000000D+00 E= 1.987262D+00 - MO Center= -6.1D-03, -2.2D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -6.1D-03, 8.0D-16, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.701438 1 O dxy 14 0.321513 1 O dyz @@ -32121,9 +33001,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.365564003544 0.000000000000 0.594452366922 - 0.000000000000 4.038155342446 0.000000000000 - 0.594452366922 0.000000000000 2.672591338901 + 1.365564003782 0.000000000000 0.594452366979 + 0.000000000000 4.038155342035 0.000000000000 + 0.594452366979 0.000000000000 2.672591338253 Mulliken analysis of the total density -------------------------------------- @@ -32139,14 +33019,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.111830 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.773869 0.000000 0.194759 2 2 0 0 -3.256628 0.000000 2.648196 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.194124 0.000000 -0.557325 2 0 2 0 -5.020835 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -32166,17 +33046,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7819070766 A.U. DMX 0.1118298767 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7738686937 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7738686938 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7819070766 A.U. - Dipole moment 1.9874245722 Debye(s) + Dipole moment 1.9874245724 Debye(s) DMX 0.2842453426 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9669928865 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9669928866 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9874245722 DEBYE(S) + Total dipole 1.9874245724 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -32194,8 +33074,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -32209,7 +33089,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 18.2s + Forming initial guess at 35.2s Loading old vectors from job with title : @@ -32217,7 +33097,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 18.2s + Starting SCF solution at 35.2s @@ -32232,55 +33112,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8300211242 1.68D-01 7.02D-02 17.1 - 2 -75.8314960034 8.38D-03 3.50D-03 17.1 - 3 -75.8315029099 2.46D-05 9.94D-06 17.1 - 4 -75.8315029099 6.45D-08 4.26D-08 17.2 + 1 -75.8300211241 1.68D-01 7.02D-02 34.9 + 2 -75.8314960034 8.38D-03 3.50D-03 35.0 + 3 -75.8315029099 2.46D-05 9.94D-06 35.1 + 4 -75.8315029099 6.45D-08 4.26D-08 35.2 Final RHF results ------------------ - Total SCF energy = -75.831502909946 - One-electron energy = -126.615100747157 - Two-electron energy = 39.386785703045 - Nuclear repulsion energy = 11.396812134166 + Total SCF energy = -75.831502909906 + One-electron energy = -126.615100747380 + Two-electron energy = 39.386785703129 + Nuclear repulsion energy = 11.396812134345 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5280 - 2 -1.4686 - 3 -0.8099 - 4 -0.5981 - 5 -0.5162 - 6 0.2319 - 7 0.3363 - 8 1.0508 - 9 1.1215 - 10 1.1630 - 11 1.3384 - 12 1.4560 - 13 1.6653 - 14 1.9857 - 15 1.9930 + 1 -20.5280 + 2 -1.4686 + 3 -0.8099 + 4 -0.5981 + 5 -0.5162 + 6 0.2319 + 7 0.3363 + 8 1.0508 + 9 1.1215 + 10 1.1630 + 11 1.3384 + 12 1.4560 + 13 1.6653 + 14 1.9857 + 15 1.9930 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.468593D+00 - MO Center= -1.1D-01, 4.8D-14, -1.0D-01, r^2= 4.3D-01 + MO Center= -1.1D-01, -8.0D-14, -1.0D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470248 1 O s 6 0.320092 1 O s 16 0.238363 2 H s 1 -0.209206 1 O s Vector 3 Occ=2.000000D+00 E=-8.098674D-01 - MO Center= 1.5D-01, 6.1D-14, -5.9D-02, r^2= 6.1D-01 + MO Center= 1.5D-01, -1.3D-14, -5.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.533941 1 O px 16 -0.262964 2 H s @@ -32288,7 +33168,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.155407 1 O s Vector 4 Occ=2.000000D+00 E=-5.981296D-01 - MO Center= 5.1D-03, -7.4D-14, 2.3D-01, r^2= 6.1D-01 + MO Center= 5.1D-03, 8.3D-14, 2.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.571406 1 O pz 9 0.391756 1 O pz @@ -32296,13 +33176,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.159533 3 H s Vector 5 Occ=2.000000D+00 E=-5.161540D-01 - MO Center= -1.7D-02, -2.6D-13, 7.9D-02, r^2= 6.0D-01 + MO Center= -1.7D-02, 1.5D-13, 7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642996 1 O py 8 0.507373 1 O py Vector 6 Occ=0.000000D+00 E= 2.318731D-01 - MO Center= 3.6D-01, 1.9D-13, -6.5D-01, r^2= 2.5D+00 + MO Center= 3.6D-01, 5.1D-14, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.710656 1 O s 19 -1.291320 3 H s @@ -32310,7 +33190,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.187790 1 O px 5 -0.154479 1 O pz Vector 7 Occ=0.000000D+00 E= 3.363490D-01 - MO Center= -3.5D-01, -4.3D-14, -6.0D-01, r^2= 2.7D+00 + MO Center= -3.5D-01, 2.2D-14, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.215432 2 H s 19 -1.404231 3 H s @@ -32318,7 +33198,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.260917 1 O px Vector 8 Occ=0.000000D+00 E= 1.050755D+00 - MO Center= 3.6D-01, 4.8D-14, 2.0D-01, r^2= 1.1D+00 + MO Center= 3.6D-01, -3.4D-14, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.188515 1 O px 18 -0.849570 3 H s @@ -32337,13 +33217,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.221625 2 H s 12 -0.200267 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.163049D+00 - MO Center= -7.6D-03, -1.4D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -7.6D-03, -2.1D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038222 1 O py 4 -0.959985 1 O py Vector 11 Occ=0.000000D+00 E= 1.338360D+00 - MO Center= 1.6D-01, 1.7D-14, -2.6D-02, r^2= 1.3D+00 + MO Center= 1.6D-01, 2.0D-14, -2.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.462805 1 O px 19 -1.124082 3 H s @@ -32353,7 +33233,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.150195 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.456047D+00 - MO Center= 1.4D-02, 4.2D-14, -3.2D-01, r^2= 1.5D+00 + MO Center= 1.4D-02, 6.9D-14, -3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.386299 1 O s 2 -1.529752 1 O s @@ -32363,7 +33243,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.332791 3 H s 13 -0.288935 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.665285D+00 - MO Center= -4.0D-01, 9.5D-15, -1.6D-01, r^2= 7.6D-01 + MO Center= -4.0D-01, 2.2D-14, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.414343 1 O s 17 -1.283778 2 H s @@ -32373,14 +33253,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.363024 1 O pz 19 0.243136 3 H s Vector 14 Occ=0.000000D+00 E= 1.985731D+00 - MO Center= -6.7D-03, 4.5D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -6.7D-03, -7.0D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001770 1 O dzz 10 -0.539684 1 O dxx 13 -0.425196 1 O dyy 6 -0.250534 1 O s Vector 15 Occ=0.000000D+00 E= 1.993021D+00 - MO Center= -4.6D-03, -2.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -4.6D-03, 7.9D-16, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.689785 1 O dxy 14 0.378223 1 O dyz @@ -32392,9 +33272,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.492588499772 0.000000000000 0.621985122831 - 0.000000000000 4.410607988217 0.000000000000 - 0.621985122831 0.000000000000 2.918019488445 + 1.492588500067 0.000000000000 0.621985122914 + 0.000000000000 4.410607988133 0.000000000000 + 0.621985122914 0.000000000000 2.918019488066 Mulliken analysis of the total density -------------------------------------- @@ -32410,14 +33290,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.107526 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.792402 0.000000 0.159349 2 2 0 0 -3.222349 0.000000 2.891719 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.206606 0.000000 -0.583882 2 0 2 0 -5.084533 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -32435,19 +33315,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7996642482 A.U. + Dipole moment 0.7996642483 A.U. DMX 0.1075257718 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7924021190 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7924021191 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7996642482 A.U. + Total dipole 0.7996642483 A.U. - Dipole moment 2.0325591416 Debye(s) + Dipole moment 2.0325591417 Debye(s) DMX 0.2733053164 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0141005109 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0141005111 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0325591416 DEBYE(S) + Total dipole 2.0325591417 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -32465,8 +33345,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -32480,7 +33360,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 18.4s + Forming initial guess at 35.5s Loading old vectors from job with title : @@ -32488,7 +33368,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 18.4s + Starting SCF solution at 35.5s @@ -32503,55 +33383,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8861717848 1.58D-01 6.76D-02 17.2 - 2 -75.8875281328 8.37D-03 3.53D-03 17.2 - 3 -75.8875352704 2.68D-05 1.13D-05 17.3 - 4 -75.8875352705 7.77D-08 5.07D-08 17.3 + 1 -75.8861717848 1.58D-01 6.76D-02 35.2 + 2 -75.8875281328 8.37D-03 3.53D-03 35.3 + 3 -75.8875352704 2.68D-05 1.13D-05 35.3 + 4 -75.8875352705 7.77D-08 5.07D-08 35.4 Final RHF results ------------------ - Total SCF energy = -75.887535270465 - One-electron energy = -125.829022432130 - Two-electron energy = 39.048168232070 - Nuclear repulsion energy = 10.893318929594 + Total SCF energy = -75.887535270476 + One-electron energy = -125.829022431658 + Two-electron energy = 39.048168231857 + Nuclear repulsion energy = 10.893318929325 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5336 - 2 -1.4419 - 3 -0.7878 - 4 -0.5912 - 5 -0.5118 - 6 0.2260 - 7 0.3316 - 8 1.0388 - 9 1.1212 - 10 1.1647 - 11 1.3147 - 12 1.4500 - 13 1.6086 - 14 1.9919 - 15 1.9995 + 1 -20.5336 + 2 -1.4419 + 3 -0.7878 + 4 -0.5912 + 5 -0.5118 + 6 0.2260 + 7 0.3316 + 8 1.0388 + 9 1.1212 + 10 1.1647 + 11 1.3147 + 12 1.4500 + 13 1.6086 + 14 1.9919 + 15 1.9995 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.441949D+00 - MO Center= -1.1D-01, 5.1D-14, -9.5D-02, r^2= 4.4D-01 + MO Center= -1.1D-01, -8.5D-14, -9.5D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471353 1 O s 6 0.345310 1 O s 16 0.224067 2 H s 1 -0.208523 1 O s Vector 3 Occ=2.000000D+00 E=-7.878395D-01 - MO Center= 1.4D-01, 6.2D-14, -6.0D-02, r^2= 6.4D-01 + MO Center= 1.4D-01, -1.3D-14, -6.0D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.526159 1 O px 7 0.261353 1 O px @@ -32559,7 +33439,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.156368 1 O s Vector 4 Occ=2.000000D+00 E=-5.911569D-01 - MO Center= 1.2D-02, -8.8D-14, 2.1D-01, r^2= 6.3D-01 + MO Center= 1.2D-02, 7.9D-14, 2.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.566024 1 O pz 9 0.394989 1 O pz @@ -32567,13 +33447,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.163456 3 H s Vector 5 Occ=2.000000D+00 E=-5.118384D-01 - MO Center= -1.7D-02, -2.5D-13, 8.3D-02, r^2= 6.0D-01 + MO Center= -1.7D-02, 1.7D-13, 8.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641698 1 O py 8 0.508861 1 O py Vector 6 Occ=0.000000D+00 E= 2.259568D-01 - MO Center= 4.0D-01, 1.8D-13, -6.4D-01, r^2= 2.4D+00 + MO Center= 4.0D-01, 4.9D-14, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.616171 1 O s 19 -1.278036 3 H s @@ -32581,7 +33461,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.199108 1 O px 5 -0.167207 1 O pz Vector 7 Occ=0.000000D+00 E= 3.315941D-01 - MO Center= -4.0D-01, -4.0D-14, -6.1D-01, r^2= 2.7D+00 + MO Center= -4.0D-01, 2.2D-14, -6.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.131759 2 H s 19 -1.291017 3 H s @@ -32589,7 +33469,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.268333 1 O px Vector 8 Occ=0.000000D+00 E= 1.038816D+00 - MO Center= 4.0D-01, 3.9D-14, 7.3D-02, r^2= 1.2D+00 + MO Center= 4.0D-01, -3.7D-14, 7.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.007993 1 O px 18 -0.976846 3 H s @@ -32599,7 +33479,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.235010 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.121249D+00 - MO Center= 1.1D-01, 7.9D-14, 3.7D-01, r^2= 1.3D+00 + MO Center= 1.1D-01, 2.3D-14, 3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.988710 1 O pz 6 0.953654 1 O s @@ -32609,13 +33489,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.272977 1 O dzz 7 0.212872 1 O px Vector 10 Occ=0.000000D+00 E= 1.164715D+00 - MO Center= -8.2D-03, -1.6D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -8.2D-03, -1.8D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037468 1 O py 4 -0.960989 1 O py Vector 11 Occ=0.000000D+00 E= 1.314725D+00 - MO Center= 7.7D-02, 3.0D-14, 2.7D-02, r^2= 1.3D+00 + MO Center= 7.7D-02, 1.6D-14, 2.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.452027 1 O px 19 -0.999812 3 H s @@ -32625,7 +33505,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.157688 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.449977D+00 - MO Center= 3.7D-02, 4.2D-14, -3.2D-01, r^2= 1.4D+00 + MO Center= 3.7D-02, 6.9D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.163326 1 O s 2 -1.480393 1 O s @@ -32635,7 +33515,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.343238 3 H s 13 -0.272803 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.608556D+00 - MO Center= -4.5D-01, 9.8D-15, -1.9D-01, r^2= 7.9D-01 + MO Center= -4.5D-01, 2.2D-14, -1.9D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.454358 1 O s 17 -1.333941 2 H s @@ -32645,14 +33525,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.369301 1 O pz 19 0.261066 3 H s Vector 14 Occ=0.000000D+00 E= 1.991941D+00 - MO Center= -6.6D-03, 4.4D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -6.6D-03, -6.9D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.005524 1 O dzz 10 -0.551034 1 O dxx 13 -0.407443 1 O dyy 6 -0.263245 1 O s Vector 15 Occ=0.000000D+00 E= 1.999541D+00 - MO Center= -3.4D-03, -2.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -3.4D-03, 2.3D-17, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.678790 1 O dxy 14 0.424547 1 O dyz @@ -32664,9 +33544,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.625398838486 0.000000000000 0.649517880227 - 0.000000000000 4.799887616978 0.000000000000 - 0.649517880227 0.000000000000 3.174488778492 + 1.625398838842 0.000000000000 0.649517880335 + 0.000000000000 4.799887617252 0.000000000000 + 0.649517880335 0.000000000000 3.174488778410 Mulliken analysis of the total density -------------------------------------- @@ -32682,14 +33562,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.102286 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.810073 0.000000 0.123938 2 2 0 0 -3.183864 0.000000 3.146197 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.218018 0.000000 -0.610439 2 0 2 0 -5.146309 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -32707,19 +33587,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8165056269 A.U. + Dipole moment 0.8165056270 A.U. DMX 0.1022860231 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8100734586 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8165056269 A.U. + Total dipole 0.8165056270 A.U. - Dipole moment 2.0753659801 Debye(s) + Dipole moment 2.0753659802 Debye(s) DMX 0.2599871032 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0590169153 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0590169155 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0753659801 DEBYE(S) + Total dipole 2.0753659802 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -32737,8 +33617,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -32752,7 +33632,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 18.5s + Forming initial guess at 35.8s Loading old vectors from job with title : @@ -32760,7 +33640,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 18.5s + Starting SCF solution at 35.8s @@ -32775,55 +33655,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9259710873 1.48D-01 6.41D-02 17.3 - 2 -75.9272124745 8.30D-03 3.55D-03 17.4 - 3 -75.9272198103 2.93D-05 1.32D-05 17.4 - 4 -75.9272198104 9.55D-08 6.00D-08 17.4 + 1 -75.9259710873 1.48D-01 6.41D-02 35.5 + 2 -75.9272124744 8.30D-03 3.55D-03 35.5 + 3 -75.9272198103 2.93D-05 1.32D-05 35.6 + 4 -75.9272198103 9.55D-08 6.00D-08 35.7 Final RHF results ------------------ - Total SCF energy = -75.927219810369 - One-electron energy = -125.089780406088 - Two-electron energy = 38.729353722221 - Nuclear repulsion energy = 10.433206873498 + Total SCF energy = -75.927219810321 + One-electron energy = -125.089780406835 + Two-electron energy = 38.729353722535 + Nuclear repulsion energy = 10.433206873979 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5397 - 2 -1.4170 - 3 -0.7667 - 4 -0.5842 - 5 -0.5080 - 6 0.2194 - 7 0.3262 - 8 1.0236 - 9 1.1231 - 10 1.1660 - 11 1.2928 - 12 1.4443 - 13 1.5535 - 14 1.9990 - 15 2.0066 + 1 -20.5397 + 2 -1.4170 + 3 -0.7667 + 4 -0.5842 + 5 -0.5080 + 6 0.2194 + 7 0.3262 + 8 1.0236 + 9 1.1231 + 10 1.1660 + 11 1.2928 + 12 1.4443 + 13 1.5535 + 14 1.9990 + 15 2.0066 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.416966D+00 - MO Center= -1.0D-01, 5.5D-14, -8.6D-02, r^2= 4.5D-01 + MO Center= -1.0D-01, -9.0D-14, -8.6D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472232 1 O s 6 0.368653 1 O s 16 0.210641 2 H s 1 -0.208302 1 O s Vector 3 Occ=2.000000D+00 E=-7.667381D-01 - MO Center= 1.3D-01, 6.4D-14, -6.1D-02, r^2= 6.6D-01 + MO Center= 1.3D-01, -1.3D-14, -6.1D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.518618 1 O px 7 0.271393 1 O px @@ -32831,7 +33711,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.157414 1 O s Vector 4 Occ=2.000000D+00 E=-5.841995D-01 - MO Center= 2.1D-02, -1.0D-13, 2.0D-01, r^2= 6.6D-01 + MO Center= 2.1D-02, 7.5D-14, 2.0D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.560371 1 O pz 9 0.397238 1 O pz @@ -32839,13 +33719,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.163894 1 O s Vector 5 Occ=2.000000D+00 E=-5.079510D-01 - MO Center= -1.7D-02, -2.3D-13, 8.6D-02, r^2= 6.0D-01 + MO Center= -1.7D-02, 1.8D-13, 8.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640916 1 O py 8 0.509790 1 O py Vector 6 Occ=0.000000D+00 E= 2.193547D-01 - MO Center= 4.3D-01, 1.7D-13, -6.4D-01, r^2= 2.4D+00 + MO Center= 4.3D-01, 4.7D-14, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.522785 1 O s 19 -1.261192 3 H s @@ -32853,7 +33733,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.209726 1 O px 5 -0.179965 1 O pz Vector 7 Occ=0.000000D+00 E= 3.261867D-01 - MO Center= -4.5D-01, -3.7D-14, -6.2D-01, r^2= 2.6D+00 + MO Center= -4.5D-01, 2.2D-14, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.052747 2 H s 19 -1.185002 3 H s @@ -32861,7 +33741,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.275838 1 O px Vector 8 Occ=0.000000D+00 E= 1.023604D+00 - MO Center= 4.5D-01, 3.1D-14, -4.5D-02, r^2= 1.2D+00 + MO Center= 4.5D-01, -3.4D-14, -4.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.049295 3 H s 7 -0.812993 1 O px @@ -32871,7 +33751,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.160150 2 H s Vector 9 Occ=0.000000D+00 E= 1.123094D+00 - MO Center= 1.7D-01, 9.6D-14, 4.1D-01, r^2= 1.3D+00 + MO Center= 1.7D-01, -2.2D-14, 4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.075797 1 O s 9 0.962599 1 O pz @@ -32881,13 +33761,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.291975 1 O dyy 15 -0.285361 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.165958D+00 - MO Center= -8.8D-03, -1.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -8.8D-03, -1.4D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036987 1 O py 4 -0.961619 1 O py Vector 11 Occ=0.000000D+00 E= 1.292756D+00 - MO Center= -7.5D-03, 4.6D-14, 6.9D-02, r^2= 1.3D+00 + MO Center= -7.5D-03, 1.2D-14, 6.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.397185 1 O px 19 -0.861999 3 H s @@ -32897,7 +33777,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.168627 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.444285D+00 - MO Center= 6.9D-02, 4.1D-14, -3.2D-01, r^2= 1.4D+00 + MO Center= 6.9D-02, 6.8D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.904126 1 O s 2 -1.412279 1 O s @@ -32907,7 +33787,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.353704 3 H s 5 0.303665 1 O pz Vector 13 Occ=0.000000D+00 E= 1.553457D+00 - MO Center= -4.9D-01, 9.3D-15, -2.1D-01, r^2= 8.5D-01 + MO Center= -4.9D-01, 2.3D-14, -2.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.587861 1 O s 17 -1.407004 2 H s @@ -32917,14 +33797,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.369098 1 O pz 19 0.272425 3 H s Vector 14 Occ=0.000000D+00 E= 1.999043D+00 - MO Center= -6.5D-03, 4.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -6.5D-03, -6.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007771 1 O dzz 10 -0.558800 1 O dxx 13 -0.395292 1 O dyy 6 -0.262808 1 O s Vector 15 Occ=0.000000D+00 E= 2.006644D+00 - MO Center= -2.5D-03, -2.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -2.5D-03, -3.6D-16, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.668884 1 O dxy 14 0.462094 1 O dyz @@ -32936,9 +33816,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.763995019685 0.000000000000 0.677050639110 - 0.000000000000 5.205994228729 0.000000000000 - 0.677050639110 0.000000000000 3.441999209043 + 1.763995019746 0.000000000000 0.677050639173 + 0.000000000000 5.205994228333 0.000000000000 + 0.677050639173 0.000000000000 3.441999208587 Mulliken analysis of the total density -------------------------------------- @@ -32954,14 +33834,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.096240 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.826640 0.000000 0.088527 2 2 0 0 -3.141836 0.000000 3.411630 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.228242 0.000000 -0.636996 2 0 2 0 -5.206271 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -32981,17 +33861,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8322239450 A.U. DMX 0.0962404638 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8266404707 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8322239450 A.U. - Dipole moment 2.1153182615 Debye(s) + Dipole moment 2.1153182616 Debye(s) DMX 0.2446207079 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1011263781 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1011263782 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1153182615 DEBYE(S) + Total dipole 2.1153182616 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -33009,8 +33889,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -33024,7 +33904,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 18.7s + Forming initial guess at 36.0s Loading old vectors from job with title : @@ -33032,7 +33912,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 18.7s + Starting SCF solution at 36.0s @@ -33047,55 +33927,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9528356158 1.39D-01 5.96D-02 17.5 - 2 -75.9539687575 8.25D-03 3.57D-03 17.5 - 3 -75.9539762642 3.31D-05 1.47D-05 17.5 - 4 -75.9539762643 2.40D-08 1.07D-08 17.6 + 1 -75.9528356158 1.39D-01 5.96D-02 35.8 + 2 -75.9539687575 8.25D-03 3.57D-03 35.8 + 3 -75.9539762642 3.31D-05 1.47D-05 35.9 + 4 -75.9539762643 2.40D-08 1.07D-08 36.0 Final RHF results ------------------ - Total SCF energy = -75.953976264307 - One-electron energy = -124.393678097308 - Two-electron energy = 38.428683152034 - Nuclear repulsion energy = 10.011018680967 + Total SCF energy = -75.953976264292 + One-electron energy = -124.393678097409 + Two-electron energy = 38.428683152073 + Nuclear repulsion energy = 10.011018681044 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5461 - 2 -1.3937 - 3 -0.7466 - 4 -0.5773 - 5 -0.5045 - 6 0.2121 - 7 0.3201 - 8 1.0073 - 9 1.1255 - 10 1.1669 - 11 1.2704 - 12 1.4385 - 13 1.5039 - 14 2.0067 - 15 2.0141 + 1 -20.5461 + 2 -1.3937 + 3 -0.7466 + 4 -0.5773 + 5 -0.5045 + 6 0.2121 + 7 0.3201 + 8 1.0073 + 9 1.1255 + 10 1.1669 + 11 1.2704 + 12 1.4385 + 13 1.5039 + 14 2.0067 + 15 2.0141 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.393706D+00 - MO Center= -1.0D-01, 5.8D-14, -7.7D-02, r^2= 4.7D-01 + MO Center= -1.0D-01, -9.5D-14, -7.7D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473084 1 O s 6 0.390058 1 O s 1 -0.208459 1 O s 16 0.198046 2 H s Vector 3 Occ=2.000000D+00 E=-7.465714D-01 - MO Center= 1.2D-01, 6.4D-14, -6.3D-02, r^2= 6.9D-01 + MO Center= 1.2D-01, -1.3D-14, -6.3D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511282 1 O px 7 0.280016 1 O px @@ -33103,7 +33983,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.158476 1 O s Vector 4 Occ=2.000000D+00 E=-5.772522D-01 - MO Center= 3.1D-02, -1.1D-13, 1.8D-01, r^2= 6.8D-01 + MO Center= 3.1D-02, 7.1D-14, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.554426 1 O pz 9 0.398553 1 O pz @@ -33111,13 +33991,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.161315 1 O s Vector 5 Occ=2.000000D+00 E=-5.044880D-01 - MO Center= -1.7D-02, -2.1D-13, 8.9D-02, r^2= 6.0D-01 + MO Center= -1.7D-02, 2.0D-13, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640592 1 O py 8 0.510222 1 O py Vector 6 Occ=0.000000D+00 E= 2.120878D-01 - MO Center= 4.7D-01, 1.5D-13, -6.4D-01, r^2= 2.3D+00 + MO Center= 4.7D-01, 4.4D-14, -6.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.431195 1 O s 19 -1.240782 3 H s @@ -33125,7 +34005,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.219298 1 O px 5 -0.192626 1 O pz Vector 7 Occ=0.000000D+00 E= 3.201204D-01 - MO Center= -5.0D-01, -3.4D-14, -6.2D-01, r^2= 2.5D+00 + MO Center= -5.0D-01, 2.1D-14, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.977262 2 H s 19 -1.086331 3 H s @@ -33133,7 +34013,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.283386 1 O px Vector 8 Occ=0.000000D+00 E= 1.007266D+00 - MO Center= 5.2D-01, 2.9D-14, -1.4D-01, r^2= 1.3D+00 + MO Center= 5.2D-01, -2.8D-14, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.089013 3 H s 19 -0.735708 3 H s @@ -33143,7 +34023,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.153912 1 O s Vector 9 Occ=0.000000D+00 E= 1.125515D+00 - MO Center= 2.0D-01, 1.1D-13, 4.4D-01, r^2= 1.3D+00 + MO Center= 2.0D-01, -7.9D-14, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.202355 1 O s 9 0.920433 1 O pz @@ -33153,13 +34033,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.304985 1 O dyy 15 -0.295124 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.166851D+00 - MO Center= -9.3D-03, -2.1D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -9.3D-03, -8.4D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036753 1 O py 4 -0.961919 1 O py Vector 11 Occ=0.000000D+00 E= 1.270444D+00 - MO Center= -9.6D-02, 6.8D-14, 9.2D-02, r^2= 1.2D+00 + MO Center= -9.6D-02, 6.9D-15, 9.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.292158 1 O px 16 0.813199 2 H s @@ -33169,7 +34049,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.181489 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.438504D+00 - MO Center= 1.2D-01, 3.8D-14, -3.1D-01, r^2= 1.3D+00 + MO Center= 1.2D-01, 6.2D-14, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.544338 1 O s 2 -1.297911 1 O s @@ -33179,7 +34059,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.364115 1 O dzz 18 -0.362647 3 H s Vector 13 Occ=0.000000D+00 E= 1.503859D+00 - MO Center= -5.4D-01, 9.1D-15, -2.2D-01, r^2= 9.4D-01 + MO Center= -5.4D-01, 2.8D-14, -2.2D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.907690 1 O s 17 -1.507933 2 H s @@ -33189,14 +34069,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.353387 1 O dyy 12 0.310700 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.006682D+00 - MO Center= -6.4D-03, 4.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -6.4D-03, -6.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008993 1 O dzz 10 -0.564578 1 O dxx 13 -0.386862 1 O dyy 6 -0.254169 1 O s Vector 15 Occ=0.000000D+00 E= 2.014142D+00 - MO Center= -1.8D-03, -2.4D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.8D-03, -8.5D-16, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.660241 1 O dxy 14 0.492349 1 O dyz @@ -33208,9 +34088,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.908377043371 0.000000000000 0.704583399480 - 0.000000000000 5.628927823469 0.000000000000 - 0.704583399480 0.000000000000 3.720550780098 + 1.908377043487 0.000000000000 0.704583399568 + 0.000000000000 5.628927823450 0.000000000000 + 0.704583399568 0.000000000000 3.720550779963 Mulliken analysis of the total density -------------------------------------- @@ -33226,14 +34106,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.089525 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.841899 0.000000 0.053116 2 2 0 0 -3.096951 0.000000 3.688019 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.237178 0.000000 -0.663553 2 0 2 0 -5.264521 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -33253,14 +34133,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8466457830 A.U. DMX 0.0895245259 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8418993058 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8466457830 A.U. Dipole moment 2.1519751943 Debye(s) DMX 0.2275503675 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1399107615 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1519751943 DEBYE(S) @@ -33281,8 +34161,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -33296,7 +34176,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 18.8s + Forming initial guess at 36.3s Loading old vectors from job with title : @@ -33304,7 +34184,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 18.8s + Starting SCF solution at 36.3s @@ -33319,55 +34199,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9694666941 1.30D-01 5.37D-02 17.6 - 2 -75.9704999686 8.13D-03 3.58D-03 17.6 - 3 -75.9705076204 3.57D-05 1.57D-05 17.7 - 4 -75.9705076205 2.86D-08 1.23D-08 17.7 + 1 -75.9694666941 1.30D-01 5.37D-02 36.1 + 2 -75.9704999686 8.13D-03 3.58D-03 36.1 + 3 -75.9705076204 3.57D-05 1.57D-05 36.2 + 4 -75.9705076205 2.86D-08 1.23D-08 36.3 Final RHF results ------------------ - Total SCF energy = -75.970507620506 - One-electron energy = -123.737297592127 - Two-electron energy = 38.144603357535 - Nuclear repulsion energy = 9.622186614086 + Total SCF energy = -75.970507620504 + One-electron energy = -123.737297591654 + Two-electron energy = 38.144603357328 + Nuclear repulsion energy = 9.622186613821 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5528 - 2 -1.3722 - 3 -0.7273 - 4 -0.5703 - 5 -0.5014 - 6 0.2042 - 7 0.3134 - 8 0.9912 - 9 1.1275 - 10 1.1675 - 11 1.2459 - 12 1.4306 - 13 1.4647 - 14 2.0146 - 15 2.0219 + 1 -20.5528 + 2 -1.3722 + 3 -0.7273 + 4 -0.5703 + 5 -0.5014 + 6 0.2042 + 7 0.3134 + 8 0.9912 + 9 1.1275 + 10 1.1675 + 11 1.2459 + 12 1.4306 + 13 1.4647 + 14 2.0146 + 15 2.0219 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.372191D+00 - MO Center= -9.7D-02, 6.1D-14, -6.8D-02, r^2= 4.8D-01 + MO Center= -9.7D-02, -1.0D-13, -6.8D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474053 1 O s 6 0.409531 1 O s 1 -0.208920 1 O s 16 0.186210 2 H s Vector 3 Occ=2.000000D+00 E=-7.273409D-01 - MO Center= 1.1D-01, 6.5D-14, -6.4D-02, r^2= 7.2D-01 + MO Center= 1.1D-01, -1.3D-14, -6.4D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504113 1 O px 7 0.287356 1 O px @@ -33375,7 +34255,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.159479 1 O s Vector 4 Occ=2.000000D+00 E=-5.703135D-01 - MO Center= 4.2D-02, -1.2D-13, 1.6D-01, r^2= 7.1D-01 + MO Center= 4.2D-02, 6.7D-14, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.548174 1 O pz 9 0.398992 1 O pz @@ -33383,13 +34263,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.158646 1 O s Vector 5 Occ=2.000000D+00 E=-5.014463D-01 - MO Center= -1.7D-02, -2.0D-13, 9.3D-02, r^2= 6.0D-01 + MO Center= -1.7D-02, 2.1D-13, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640674 1 O py 8 0.510213 1 O py Vector 6 Occ=0.000000D+00 E= 2.041979D-01 - MO Center= 5.0D-01, 1.4D-13, -6.3D-01, r^2= 2.3D+00 + MO Center= 5.0D-01, 4.1D-14, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.342080 1 O s 19 -1.217022 3 H s @@ -33397,7 +34277,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.227539 1 O px 5 -0.205074 1 O pz Vector 7 Occ=0.000000D+00 E= 3.133903D-01 - MO Center= -5.4D-01, -3.1D-14, -6.2D-01, r^2= 2.5D+00 + MO Center= -5.4D-01, 2.1D-14, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.904428 2 H s 19 -0.995134 3 H s @@ -33405,7 +34285,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.290942 1 O px Vector 8 Occ=0.000000D+00 E= 9.912094D-01 - MO Center= 5.9D-01, 2.7D-14, -2.3D-01, r^2= 1.3D+00 + MO Center= 5.9D-01, -2.4D-14, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.111497 3 H s 19 -0.860743 3 H s @@ -33415,7 +34295,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.151578 1 O pz Vector 9 Occ=0.000000D+00 E= 1.127468D+00 - MO Center= 2.1D-01, 1.1D-13, 4.5D-01, r^2= 1.3D+00 + MO Center= 2.1D-01, -1.5D-13, 4.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.324521 1 O s 9 0.870914 1 O pz @@ -33425,13 +34305,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.303643 1 O dzz 18 0.270016 3 H s Vector 10 Occ=0.000000D+00 E= 1.167456D+00 - MO Center= -9.8D-03, -2.4D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -9.8D-03, -1.1D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036741 1 O py 4 -0.961927 1 O py Vector 11 Occ=0.000000D+00 E= 1.245942D+00 - MO Center= -1.9D-01, 1.0D-13, 9.5D-02, r^2= 1.1D+00 + MO Center= -1.9D-01, -3.7D-15, 9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.133645 1 O px 16 0.899214 2 H s @@ -33441,7 +34321,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.195108 1 O dxx 12 0.187526 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.430642D+00 - MO Center= 1.6D-01, 3.1D-14, -2.3D-01, r^2= 1.2D+00 + MO Center= 1.6D-01, 3.6D-14, -2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.760790 1 O s 2 -1.004805 1 O s @@ -33451,7 +34331,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.353009 3 H s 15 -0.293529 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.464670D+00 - MO Center= -5.6D-01, 1.4D-14, -2.7D-01, r^2= 1.1D+00 + MO Center= -5.6D-01, 5.0D-14, -2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.673067 1 O s 17 -1.627132 2 H s @@ -33461,14 +34341,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.354508 1 O dyy 15 -0.296595 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.014574D+00 - MO Center= -6.2D-03, 4.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -6.2D-03, -6.4D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009462 1 O dzz 10 -0.569378 1 O dxx 13 -0.380802 1 O dyy 6 -0.240709 1 O s Vector 15 Occ=0.000000D+00 E= 2.021853D+00 - MO Center= -1.4D-03, -2.4D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.4D-03, -1.4D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.652879 1 O dxy 14 0.516601 1 O dyz @@ -33476,13 +34356,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.058544909543 0.000000000000 0.732116161336 - 0.000000000000 6.068688401200 0.000000000000 - 0.732116161336 0.000000000000 4.010143491657 + 2.058544909717 0.000000000000 0.732116161450 + 0.000000000000 6.068688401587 0.000000000000 + 0.732116161450 0.000000000000 4.010143491869 Mulliken analysis of the total density -------------------------------------- @@ -33498,14 +34378,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.082267 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.855690 0.000000 0.017705 2 2 0 0 -3.049876 0.000000 3.975364 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.244741 0.000000 -0.690110 2 0 2 0 -5.321149 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -33521,18 +34401,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8596359583 A.U. DMX 0.0822666805 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8556904663 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8596359583 A.U. Dipole moment 2.1849931761 Debye(s) DMX 0.2091026252 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1749646599 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1849931761 DEBYE(S) @@ -33553,8 +34433,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -33568,7 +34448,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 19.0s + Forming initial guess at 36.6s Loading old vectors from job with title : @@ -33576,7 +34456,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 19.0s + Starting SCF solution at 36.6s @@ -33591,55 +34471,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9780107856 1.21D-01 4.25D-02 17.8 - 2 -75.9789531048 8.03D-03 3.57D-03 17.8 - 3 -75.9789608394 3.98D-05 1.84D-05 17.8 - 4 -75.9789608395 3.47D-08 1.41D-08 17.9 + 1 -75.9780107856 1.21D-01 4.25D-02 36.4 + 2 -75.9789531048 8.03D-03 3.57D-03 36.4 + 3 -75.9789608394 3.98D-05 1.84D-05 36.5 + 4 -75.9789608395 3.47D-08 1.41D-08 36.6 Final RHF results ------------------ - Total SCF energy = -75.978960839539 - One-electron energy = -123.117502798269 - Two-electron energy = 37.875685390242 - Nuclear repulsion energy = 9.262856568487 + Total SCF energy = -75.978960839524 + One-electron energy = -123.117502798824 + Two-electron energy = 37.875685390485 + Nuclear repulsion energy = 9.262856568814 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5594 - 2 -1.3524 - 3 -0.7090 - 4 -0.5634 - 5 -0.4988 - 6 0.1957 - 7 0.3060 - 8 0.9763 - 9 1.1281 - 10 1.1678 - 11 1.2184 - 12 1.4146 - 13 1.4436 - 14 2.0225 - 15 2.0296 + 1 -20.5594 + 2 -1.3524 + 3 -0.7090 + 4 -0.5634 + 5 -0.4988 + 6 0.1957 + 7 0.3060 + 8 0.9763 + 9 1.1281 + 10 1.1678 + 11 1.2184 + 12 1.4146 + 13 1.4436 + 14 2.0225 + 15 2.0296 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.352410D+00 - MO Center= -9.3D-02, 6.4D-14, -5.8D-02, r^2= 4.9D-01 + MO Center= -9.3D-02, -1.0D-13, -5.8D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475235 1 O s 6 0.427121 1 O s 1 -0.209622 1 O s 16 0.175052 2 H s Vector 3 Occ=2.000000D+00 E=-7.090414D-01 - MO Center= 9.1D-02, 6.5D-14, -6.5D-02, r^2= 7.5D-01 + MO Center= 9.1D-02, -1.3D-14, -6.5D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497077 1 O px 7 0.293531 1 O px @@ -33647,7 +34527,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.160347 1 O s Vector 4 Occ=2.000000D+00 E=-5.633846D-01 - MO Center= 5.5D-02, -1.3D-13, 1.4D-01, r^2= 7.5D-01 + MO Center= 5.5D-02, 6.3D-14, 1.4D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.541603 1 O pz 9 0.398620 1 O pz @@ -33655,13 +34535,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.155839 1 O s Vector 5 Occ=2.000000D+00 E=-4.988208D-01 - MO Center= -1.6D-02, -1.8D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= -1.6D-02, 2.3D-13, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641111 1 O py 8 0.509818 1 O py Vector 6 Occ=0.000000D+00 E= 1.957448D-01 - MO Center= 5.2D-01, 1.3D-13, -6.2D-01, r^2= 2.3D+00 + MO Center= 5.2D-01, 3.8D-14, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.256046 1 O s 19 -1.190312 3 H s @@ -33669,7 +34549,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.234254 1 O px 5 -0.217212 1 O pz Vector 7 Occ=0.000000D+00 E= 3.059949D-01 - MO Center= -5.8D-01, -2.8D-14, -6.2D-01, r^2= 2.4D+00 + MO Center= -5.8D-01, 2.0D-14, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.833611 2 H s 19 -0.911464 3 H s @@ -33677,7 +34557,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.298479 1 O px 9 0.156615 1 O pz Vector 8 Occ=0.000000D+00 E= 9.762606D-01 - MO Center= 6.6D-01, 2.6D-14, -3.1D-01, r^2= 1.3D+00 + MO Center= 6.6D-01, -1.9D-14, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.125022 3 H s 19 -0.960378 3 H s @@ -33686,23 +34566,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.203957 1 O s 5 0.198914 1 O pz Vector 9 Occ=0.000000D+00 E= 1.128143D+00 - MO Center= 2.1D-01, 1.1D-13, 4.3D-01, r^2= 1.3D+00 + MO Center= 2.1D-01, -2.2D-13, 4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.428151 1 O s 2 -0.838399 1 O s 9 0.814595 1 O pz 5 -0.566987 1 O pz 16 0.546654 2 H s 7 0.485520 1 O px 19 -0.415591 3 H s 13 -0.334944 1 O dyy - 15 -0.309870 1 O dzz 18 0.228478 3 H s + 15 -0.309870 1 O dzz 10 -0.227483 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167822D+00 - MO Center= -1.0D-02, -2.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.0D-02, 7.1D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036926 1 O py 4 -0.961682 1 O py Vector 11 Occ=0.000000D+00 E= 1.218430D+00 - MO Center= -2.9D-01, 1.6D-13, 8.8D-02, r^2= 1.0D+00 + MO Center= -2.9D-01, -2.5D-14, 8.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.953983 2 H s 7 0.928827 1 O px @@ -33712,7 +34592,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.211011 1 O dxx 9 -0.153869 1 O pz Vector 12 Occ=0.000000D+00 E= 1.414593D+00 - MO Center= 5.5D-03, 9.7D-15, -7.4D-02, r^2= 1.2D+00 + MO Center= 5.5D-03, -4.0D-15, -7.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.114844 1 O px 6 1.029027 1 O s @@ -33722,7 +34602,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.336524 1 O dxx 18 -0.254343 3 H s Vector 13 Occ=0.000000D+00 E= 1.443648D+00 - MO Center= -3.7D-01, 3.1D-14, -3.8D-01, r^2= 1.3D+00 + MO Center= -3.7D-01, 8.8D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.519209 1 O s 17 -1.485236 2 H s @@ -33732,14 +34612,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.376293 1 O px 13 -0.340895 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.022493D+00 - MO Center= -6.1D-03, 3.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -6.1D-03, -6.4D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009347 1 O dzz 10 -0.573831 1 O dxx 13 -0.376157 1 O dyy 6 -0.224698 1 O s Vector 15 Occ=0.000000D+00 E= 2.029610D+00 - MO Center= -1.1D-03, -2.4D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.1D-03, -1.9D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.646734 1 O dxy 14 0.535923 1 O dyz @@ -33751,9 +34631,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.214498618201 0.000000000000 0.759648924679 - 0.000000000000 6.525275961920 0.000000000000 - 0.759648924679 0.000000000000 4.310777343719 + 2.214498618033 0.000000000000 0.759648924748 + 0.000000000000 6.525275961557 0.000000000000 + 0.759648924748 0.000000000000 4.310777343524 Mulliken analysis of the total density -------------------------------------- @@ -33769,14 +34649,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.074584 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.867899 0.000000 -0.017705 2 2 0 0 -3.001224 0.000000 4.273663 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.250857 0.000000 -0.716667 2 0 2 0 -5.376229 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -33796,17 +34676,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8710977275 A.U. DMX 0.0745843513 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8678988567 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8710977275 A.U. - Dipole moment 2.2141263078 Debye(s) - DMX 0.1895759443 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2059955277 DMZEFC 0.0000000000 + Dipole moment 2.2141263077 Debye(s) + DMX 0.1895759444 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2059955276 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2141263078 DEBYE(S) + Total dipole 2.2141263077 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -33824,8 +34704,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -33839,7 +34719,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 19.1s + Forming initial guess at 36.9s Loading old vectors from job with title : @@ -33847,7 +34727,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 19.1s + Starting SCF solution at 36.9s @@ -33862,55 +34742,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9801794687 1.13D-01 4.52D-02 17.9 - 2 -75.9810394706 7.88D-03 3.54D-03 17.9 - 3 -75.9810472386 4.39D-05 2.04D-05 18.0 - 4 -75.9810472388 4.24D-08 1.45D-08 18.0 + 1 -75.9801794687 1.13D-01 4.52D-02 36.7 + 2 -75.9810394706 7.88D-03 3.54D-03 36.7 + 3 -75.9810472386 4.39D-05 2.04D-05 36.8 + 4 -75.9810472388 4.24D-08 1.45D-08 36.9 Final RHF results ------------------ - Total SCF energy = -75.981047238767 - One-electron energy = -122.531432394999 - Two-electron energy = 37.620632515058 - Nuclear repulsion energy = 8.929752641173 + Total SCF energy = -75.981047238759 + One-electron energy = -122.531432395019 + Two-electron energy = 37.620632515073 + Nuclear repulsion energy = 8.929752641188 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5660 - 2 -1.3343 - 3 -0.6917 - 4 -0.5565 - 5 -0.4966 - 6 0.1868 - 7 0.2979 - 8 0.9629 - 9 1.1263 - 10 1.1680 - 11 1.1893 - 12 1.3949 - 13 1.4360 - 14 2.0303 - 15 2.0373 + 1 -20.5660 + 2 -1.3343 + 3 -0.6917 + 4 -0.5565 + 5 -0.4966 + 6 0.1868 + 7 0.2979 + 8 0.9629 + 9 1.1263 + 10 1.1680 + 11 1.1893 + 12 1.3949 + 13 1.4360 + 14 2.0303 + 15 2.0373 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.334325D+00 - MO Center= -9.0D-02, 6.7D-14, -4.7D-02, r^2= 5.0D-01 + MO Center= -9.0D-02, -1.1D-13, -4.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476680 1 O s 6 0.442911 1 O s 1 -0.210510 1 O s 16 0.164499 2 H s Vector 3 Occ=2.000000D+00 E=-6.916603D-01 - MO Center= 7.5D-02, 6.5D-14, -6.6D-02, r^2= 7.9D-01 + MO Center= 7.5D-02, -1.3D-14, -6.6D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490141 1 O px 7 0.298647 1 O px @@ -33918,7 +34798,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.161006 1 O s Vector 4 Occ=2.000000D+00 E=-5.564681D-01 - MO Center= 7.0D-02, -1.4D-13, 1.1D-01, r^2= 7.8D-01 + MO Center= 7.0D-02, 5.8D-14, 1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.534708 1 O pz 9 0.397498 1 O pz @@ -33926,13 +34806,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.152862 1 O s 19 -0.150903 3 H s Vector 5 Occ=2.000000D+00 E=-4.966030D-01 - MO Center= -1.6D-02, -1.6D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= -1.6D-02, 2.5D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641855 1 O py 8 0.509085 1 O py Vector 6 Occ=0.000000D+00 E= 1.868025D-01 - MO Center= 5.5D-01, 1.2D-13, -6.2D-01, r^2= 2.2D+00 + MO Center= 5.5D-01, 3.4D-14, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.173586 1 O s 19 -1.161190 3 H s @@ -33941,7 +34821,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.150848 1 O px Vector 7 Occ=0.000000D+00 E= 2.979378D-01 - MO Center= -6.1D-01, -2.5D-14, -6.2D-01, r^2= 2.3D+00 + MO Center= -6.1D-01, 1.9D-14, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.764387 2 H s 19 -0.835257 3 H s @@ -33949,7 +34829,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.305966 1 O px 9 0.170371 1 O pz Vector 8 Occ=0.000000D+00 E= 9.628762D-01 - MO Center= 7.3D-01, 2.5D-14, -3.7D-01, r^2= 1.3D+00 + MO Center= 7.3D-01, -1.4D-14, -3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.133936 3 H s 19 -1.040465 3 H s @@ -33959,7 +34839,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.158006 1 O px Vector 9 Occ=0.000000D+00 E= 1.126344D+00 - MO Center= 1.8D-01, 8.6D-14, 3.5D-01, r^2= 1.4D+00 + MO Center= 1.8D-01, -2.5D-13, 3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.476322 1 O s 2 -0.860387 1 O s @@ -33969,13 +34849,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.307652 1 O dzz 17 -0.303066 2 H s Vector 10 Occ=0.000000D+00 E= 1.167993D+00 - MO Center= -1.1D-02, -4.6D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, 1.5D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037283 1 O py 4 -0.961219 1 O py Vector 11 Occ=0.000000D+00 E= 1.189279D+00 - MO Center= -3.7D-01, 3.6D-13, 1.2D-01, r^2= 9.5D-01 + MO Center= -3.7D-01, -8.0D-14, 1.2D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.937550 2 H s 6 -0.839643 1 O s @@ -33985,7 +34865,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.226224 1 O dxz 18 0.173518 3 H s Vector 12 Occ=0.000000D+00 E= 1.394856D+00 - MO Center= -1.3D-01, 1.7D-15, 9.9D-03, r^2= 1.2D+00 + MO Center= -1.3D-01, -1.1D-14, 9.9D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.337365 1 O px 3 -0.997400 1 O px @@ -33994,7 +34874,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.171111 3 H s 10 -0.156683 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.436027D+00 - MO Center= -1.8D-01, 3.8D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= -1.8D-01, 9.4D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.493070 1 O s 2 -1.416008 1 O s @@ -34004,14 +34884,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.352883 3 H s 18 -0.339795 3 H s Vector 14 Occ=0.000000D+00 E= 2.030262D+00 - MO Center= -5.9D-03, 3.8D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -5.9D-03, -6.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008766 1 O dzz 10 -0.578328 1 O dxx 13 -0.372247 1 O dyy 6 -0.207631 1 O s Vector 15 Occ=0.000000D+00 E= 2.037267D+00 - MO Center= -1.0D-03, -2.4D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.0D-03, -2.3D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.641699 1 O dxy 14 0.551202 1 O dyz @@ -34019,13 +34899,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.376238169345 0.000000000000 0.787181689509 - 0.000000000000 6.998690505631 0.000000000000 - 0.787181689509 0.000000000000 4.622452336286 + 2.376238169229 0.000000000000 0.787181689604 + 0.000000000000 6.998690505692 0.000000000000 + 0.787181689604 0.000000000000 4.622452336463 Mulliken analysis of the total density -------------------------------------- @@ -34041,14 +34921,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.066585 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.878453 0.000000 -0.053116 2 2 0 0 -2.951539 0.000000 4.582918 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.255468 0.000000 -0.743224 2 0 2 0 -5.429822 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -34064,19 +34944,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8809724833 A.U. DMX 0.0665849498 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8784525945 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8809724833 A.U. Dipole moment 2.2392256230 Debye(s) DMX 0.1692433401 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2328206562 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2328206561 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2392256230 DEBYE(S) @@ -34096,8 +34976,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -34111,7 +34991,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 19.3s + Forming initial guess at 37.2s Loading old vectors from job with title : @@ -34119,7 +34999,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 19.3s + Starting SCF solution at 37.2s @@ -34134,55 +35014,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9773405660 1.06D-01 4.49D-02 18.0 - 2 -75.9781261185 7.74D-03 3.49D-03 18.1 - 3 -75.9781339704 4.78D-05 2.14D-05 18.1 - 4 -75.9781339707 5.01D-08 1.71D-08 18.2 + 1 -75.9773405660 1.06D-01 4.49D-02 37.0 + 2 -75.9781261185 7.74D-03 3.49D-03 37.0 + 3 -75.9781339704 4.78D-05 2.14D-05 37.1 + 4 -75.9781339706 5.01D-08 1.71D-08 37.2 Final RHF results ------------------ - Total SCF energy = -75.978133970657 - One-electron energy = -121.976486292895 - Two-electron energy = 37.378280676133 - Nuclear repulsion energy = 8.620071646105 + Total SCF energy = -75.978133970645 + One-electron energy = -121.976486292436 + Two-electron energy = 37.378280675941 + Nuclear repulsion energy = 8.620071645850 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5726 - 2 -1.3179 - 3 -0.6752 - 4 -0.5496 - 5 -0.4948 - 6 0.1775 - 7 0.2892 - 8 0.9513 - 9 1.1188 - 10 1.1634 - 11 1.1680 - 12 1.3797 - 13 1.4317 - 14 2.0377 - 15 2.0447 + 1 -20.5726 + 2 -1.3179 + 3 -0.6752 + 4 -0.5496 + 5 -0.4948 + 6 0.1775 + 7 0.2892 + 8 0.9513 + 9 1.1188 + 10 1.1634 + 11 1.1680 + 12 1.3797 + 13 1.4317 + 14 2.0377 + 15 2.0447 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.317879D+00 - MO Center= -8.5D-02, 6.8D-14, -3.7D-02, r^2= 5.0D-01 + MO Center= -8.5D-02, -1.1D-13, -3.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478408 1 O s 6 0.456996 1 O s 1 -0.211535 1 O s 16 0.154488 2 H s Vector 3 Occ=2.000000D+00 E=-6.751775D-01 - MO Center= 5.7D-02, 6.5D-14, -6.8D-02, r^2= 8.2D-01 + MO Center= 5.7D-02, -1.3D-14, -6.8D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483273 1 O px 7 0.302793 1 O px @@ -34190,7 +35070,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.161385 1 O s Vector 4 Occ=2.000000D+00 E=-5.495685D-01 - MO Center= 8.6D-02, -1.5D-13, 9.2D-02, r^2= 8.1D-01 + MO Center= 8.6D-02, 5.4D-14, 9.2D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.527491 1 O pz 9 0.395682 1 O pz @@ -34198,13 +35078,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.165014 3 H s Vector 5 Occ=2.000000D+00 E=-4.947802D-01 - MO Center= -1.6D-02, -1.5D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= -1.6D-02, 2.7D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642863 1 O py 8 0.508063 1 O py Vector 6 Occ=0.000000D+00 E= 1.774544D-01 - MO Center= 5.7D-01, 1.0D-13, -6.1D-01, r^2= 2.2D+00 + MO Center= 5.7D-01, 3.1D-14, -6.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.130264 3 H s 6 -1.095059 1 O s @@ -34213,7 +35093,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.156713 1 O px Vector 7 Occ=0.000000D+00 E= 2.892313D-01 - MO Center= -6.3D-01, -2.1D-14, -6.2D-01, r^2= 2.3D+00 + MO Center= -6.3D-01, 1.8D-14, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.696524 2 H s 19 -0.766323 3 H s @@ -34221,7 +35101,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.313371 1 O px 9 0.182510 1 O pz Vector 8 Occ=0.000000D+00 E= 9.512828D-01 - MO Center= 8.0D-01, 2.5D-14, -4.4D-01, r^2= 1.3D+00 + MO Center= 8.0D-01, -1.0D-14, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.140610 3 H s 19 -1.105309 3 H s @@ -34231,7 +35111,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.169566 1 O px Vector 9 Occ=0.000000D+00 E= 1.118778D+00 - MO Center= 4.6D-02, 3.3D-14, 1.3D-01, r^2= 1.5D+00 + MO Center= 4.6D-02, -1.6D-13, 1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.341802 1 O s 16 0.906471 2 H s @@ -34241,7 +35121,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.279361 1 O pz 15 -0.272146 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.163366D+00 - MO Center= -3.4D-01, -1.1D-12, 2.9D-01, r^2= 9.6D-01 + MO Center= -3.4D-01, -5.4D-13, 2.9D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.190553 1 O s 16 -0.757057 2 H s @@ -34251,13 +35131,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.196020 1 O dxz Vector 11 Occ=0.000000D+00 E= 1.168003D+00 - MO Center= -1.1D-02, 1.1D-12, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, 5.1D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037789 1 O py 4 -0.960568 1 O py Vector 12 Occ=0.000000D+00 E= 1.379733D+00 - MO Center= -1.6D-01, 8.1D-16, 7.0D-02, r^2= 1.3D+00 + MO Center= -1.6D-01, -9.8D-15, 7.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.419752 1 O px 3 -1.011060 1 O px @@ -34265,7 +35145,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.309613 1 O s 16 -0.261176 2 H s Vector 13 Occ=0.000000D+00 E= 1.431691D+00 - MO Center= -1.0D-01, 3.8D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= -1.0D-01, 9.2D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.306637 1 O s 2 -1.355894 1 O s @@ -34275,14 +35155,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.363029 3 H s 13 -0.271116 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.037747D+00 - MO Center= -5.8D-03, 3.7D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -5.8D-03, -6.0D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007803 1 O dzz 10 -0.583113 1 O dxx 13 -0.368585 1 O dyy 6 -0.190476 1 O s Vector 15 Occ=0.000000D+00 E= 2.044703D+00 - MO Center= -1.0D-03, -2.5D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.0D-03, -2.8D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.637647 1 O dxy 14 0.563166 1 O dyz @@ -34294,9 +35174,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.543763562975 0.000000000000 0.814714455825 - 0.000000000000 7.488932032331 0.000000000000 - 0.814714455825 0.000000000000 4.945168469356 + 2.543763562915 0.000000000000 0.814714455946 + 0.000000000000 7.488932032847 0.000000000000 + 0.814714455946 0.000000000000 4.945168469932 Mulliken analysis of the total density -------------------------------------- @@ -34312,14 +35192,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.058369 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.887321 0.000000 -0.088527 2 2 0 0 -2.901282 0.000000 4.903129 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.258541 0.000000 -0.769781 2 0 2 0 -5.481966 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -34339,17 +35219,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8892384904 A.U. DMX 0.0583685968 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8873207987 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8892384904 A.U. - Dipole moment 2.2602358764 Debye(s) + Dipole moment 2.2602358763 Debye(s) DMX 0.1483592960 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2553615533 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2553615532 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2602358764 DEBYE(S) + Total dipole 2.2602358763 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -34367,8 +35247,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -34382,7 +35262,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 19.4s + Forming initial guess at 37.5s Loading old vectors from job with title : @@ -34390,7 +35270,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 19.4s + Starting SCF solution at 37.5s @@ -34405,55 +35285,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9705885371 9.91D-02 4.14D-02 18.2 - 2 -75.9713068454 7.56D-03 3.41D-03 18.2 - 3 -75.9713146536 5.22D-05 2.26D-05 18.3 - 4 -75.9713146539 5.72D-08 2.10D-08 18.3 + 1 -75.9705885371 9.91D-02 4.14D-02 37.2 + 2 -75.9713068454 7.56D-03 3.41D-03 37.3 + 3 -75.9713146536 5.22D-05 2.26D-05 37.4 + 4 -75.9713146539 5.72D-08 2.10D-08 37.5 Final RHF results ------------------ - Total SCF energy = -75.971314653871 - One-electron energy = -121.450308880946 - Two-electron energy = 37.147594147662 - Nuclear repulsion energy = 8.331400079413 + Total SCF energy = -75.971314653870 + One-electron energy = -121.450308881365 + Two-electron energy = 37.147594147860 + Nuclear repulsion energy = 8.331400079635 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5790 - 2 -1.3030 - 3 -0.6596 - 4 -0.5427 - 5 -0.4933 - 6 0.1678 - 7 0.2799 - 8 0.9416 - 9 1.1000 - 10 1.1480 - 11 1.1679 - 12 1.3695 - 13 1.4281 - 14 2.0449 - 15 2.0518 + 1 -20.5790 + 2 -1.3030 + 3 -0.6596 + 4 -0.5427 + 5 -0.4933 + 6 0.1678 + 7 0.2799 + 8 0.9416 + 9 1.1000 + 10 1.1480 + 11 1.1679 + 12 1.3695 + 13 1.4281 + 14 2.0449 + 15 2.0518 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.303001D+00 - MO Center= -8.1D-02, 7.0D-14, -2.6D-02, r^2= 5.1D-01 + MO Center= -8.1D-02, -1.2D-13, -2.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480415 1 O s 6 0.469484 1 O s 1 -0.212656 1 O s Vector 3 Occ=2.000000D+00 E=-6.595659D-01 - MO Center= 3.7D-02, 6.4D-14, -7.0D-02, r^2= 8.5D-01 + MO Center= 3.7D-02, -1.2D-14, -7.0D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.476447 1 O px 7 0.306051 1 O px @@ -34461,7 +35341,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.161417 1 O s 5 0.159452 1 O pz Vector 4 Occ=2.000000D+00 E=-5.426923D-01 - MO Center= 1.0D-01, -1.6D-13, 7.0D-02, r^2= 8.5D-01 + MO Center= 1.0D-01, 4.9D-14, 7.0D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.519966 1 O pz 9 0.393228 1 O pz @@ -34469,13 +35349,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.179363 3 H s Vector 5 Occ=2.000000D+00 E=-4.933359D-01 - MO Center= -1.6D-02, -1.3D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.6D-02, 2.8D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644092 1 O py 8 0.506795 1 O py Vector 6 Occ=0.000000D+00 E= 1.677891D-01 - MO Center= 5.8D-01, 9.3D-14, -6.0D-01, r^2= 2.2D+00 + MO Center= 5.8D-01, 2.7D-14, -6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.098164 3 H s 6 -1.020692 1 O s @@ -34484,7 +35364,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.161864 1 O px Vector 7 Occ=0.000000D+00 E= 2.798981D-01 - MO Center= -6.6D-01, -1.9D-14, -6.1D-01, r^2= 2.2D+00 + MO Center= -6.6D-01, 1.6D-14, -6.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.629940 2 H s 7 0.731671 1 O px @@ -34492,7 +35372,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.320650 1 O px 9 0.192955 1 O pz Vector 8 Occ=0.000000D+00 E= 9.415595D-01 - MO Center= 8.6D-01, 2.5D-14, -4.9D-01, r^2= 1.3D+00 + MO Center= 8.6D-01, -6.5D-15, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.158002 3 H s 18 -1.146373 3 H s @@ -34502,7 +35382,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.177105 1 O px Vector 9 Occ=0.000000D+00 E= 1.100043D+00 - MO Center= -2.5D-01, -2.1D-14, -1.5D-01, r^2= 1.4D+00 + MO Center= -2.5D-01, 7.5D-15, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.120872 2 H s 6 0.956691 1 O s @@ -34512,7 +35392,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.220606 1 O dxz 15 -0.186027 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.148010D+00 - MO Center= -1.4D-01, -8.9D-14, 5.2D-01, r^2= 1.0D+00 + MO Center= -1.4D-01, -6.7D-13, 5.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.623820 1 O s 5 -0.779364 1 O pz @@ -34521,13 +35401,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.294653 1 O dzz 13 -0.232292 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.167881D+00 - MO Center= -1.1D-02, 8.9D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, 4.7D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038419 1 O py 4 -0.959760 1 O py Vector 12 Occ=0.000000D+00 E= 1.369467D+00 - MO Center= -1.5D-01, 4.8D-16, 1.2D-01, r^2= 1.3D+00 + MO Center= -1.5D-01, -8.4D-15, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.451016 1 O px 3 -1.008689 1 O px @@ -34536,7 +35416,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.153740 2 H s Vector 13 Occ=0.000000D+00 E= 1.428148D+00 - MO Center= -6.7D-02, 3.8D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= -6.7D-02, 9.2D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.119593 1 O s 2 -1.298849 1 O s @@ -34546,14 +35426,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.351776 3 H s 16 -0.272007 2 H s Vector 14 Occ=0.000000D+00 E= 2.044851D+00 - MO Center= -5.7D-03, 3.6D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -5.7D-03, -5.9D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006514 1 O dzz 10 -0.588343 1 O dxx 13 -0.364807 1 O dyy 6 -0.173839 1 O s Vector 15 Occ=0.000000D+00 E= 2.051820D+00 - MO Center= -1.1D-03, -2.5D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.1D-03, -3.2D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.634451 1 O dxy 14 0.572417 1 O dyz @@ -34565,9 +35445,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.717074799091 0.000000000000 0.842247223629 - 0.000000000000 7.996000542021 0.000000000000 - 0.842247223629 0.000000000000 5.278925742930 + 2.717074798642 0.000000000000 0.842247223705 + 0.000000000000 7.996000541707 0.000000000000 + 0.842247223705 0.000000000000 5.278925743065 Mulliken analysis of the total density -------------------------------------- @@ -34583,14 +35463,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.050031 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.894511 0.000000 -0.123938 2 2 0 0 -2.850828 0.000000 5.234295 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.260075 0.000000 -0.796338 2 0 2 0 -5.532687 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -34608,19 +35488,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8959091271 A.U. - DMX 0.0500310740 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 0.8959091270 A.U. + DMX 0.0500310741 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8945110707 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8959091271 A.U. + Total dipole 0.8959091270 A.U. - Dipole moment 2.2771910716 Debye(s) - DMX 0.1271672669 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2736375399 DMZEFC 0.0000000000 + Dipole moment 2.2771910715 Debye(s) + DMX 0.1271672670 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2736375398 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2771910716 DEBYE(S) + Total dipole 2.2771910715 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -34638,8 +35518,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -34653,7 +35533,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 19.6s + Forming initial guess at 37.8s Loading old vectors from job with title : @@ -34661,7 +35541,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 19.6s + Starting SCF solution at 37.8s @@ -34676,63 +35556,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9607996627 9.29D-02 3.84D-02 18.3 - 2 -75.9614569342 7.36D-03 3.31D-03 18.4 - 3 -75.9614647029 1.27D-05 5.87D-06 18.4 - 4 -75.9614647029 4.17D-08 1.69D-08 18.4 + 1 -75.9607996627 9.29D-02 3.84D-02 37.5 + 2 -75.9614569342 7.36D-03 3.31D-03 37.6 + 3 -75.9614647029 1.27D-05 5.87D-06 37.7 + 4 -75.9614647029 4.17D-08 1.69D-08 37.8 Final RHF results ------------------ - Total SCF energy = -75.961464702872 - One-electron energy = -120.950770950127 - Two-electron energy = 36.927658129389 - Nuclear repulsion energy = 8.061648117865 + Total SCF energy = -75.961464702865 + One-electron energy = -120.950770950096 + Two-electron energy = 36.927658129392 + Nuclear repulsion energy = 8.061648117839 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5852 - 2 -1.2896 - 3 -0.6448 - 4 -0.5358 - 5 -0.4922 - 6 0.1579 - 7 0.2700 - 8 0.9337 - 9 1.0738 - 10 1.1411 - 11 1.1677 - 12 1.3628 - 13 1.4247 - 14 2.0515 - 15 2.0585 + 1 -20.5852 + 2 -1.2896 + 3 -0.6448 + 4 -0.5358 + 5 -0.4922 + 6 0.1579 + 7 0.2700 + 8 0.9337 + 9 1.0738 + 10 1.1411 + 11 1.1677 + 12 1.3628 + 13 1.4247 + 14 2.0515 + 15 2.0585 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.289610D+00 - MO Center= -7.7D-02, 7.2D-14, -1.4D-02, r^2= 5.2D-01 + MO Center= -7.7D-02, -1.2D-13, -1.4D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482683 1 O s 6 0.480482 1 O s 1 -0.213837 1 O s Vector 3 Occ=2.000000D+00 E=-6.447919D-01 - MO Center= 1.5D-02, 6.4D-14, -7.2D-02, r^2= 8.7D-01 + MO Center= 1.5D-02, -1.2D-14, -7.2D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.469647 1 O px 7 0.308495 1 O px 16 -0.251737 2 H s 5 0.169577 1 O pz - 18 0.161302 3 H s 6 0.161045 1 O s + 6 0.161045 1 O s 18 0.161302 3 H s Vector 4 Occ=2.000000D+00 E=-5.358477D-01 - MO Center= 1.2D-01, -1.7D-13, 4.7D-02, r^2= 8.8D-01 + MO Center= 1.2D-01, 4.3D-14, 4.7D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.512160 1 O pz 9 0.390194 1 O pz @@ -34740,13 +35620,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.193856 3 H s Vector 5 Occ=2.000000D+00 E=-4.922496D-01 - MO Center= -1.6D-02, -1.1D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= -1.6D-02, 3.0D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645504 1 O py 8 0.505323 1 O py Vector 6 Occ=0.000000D+00 E= 1.578953D-01 - MO Center= 6.0D-01, 8.3D-14, -5.9D-01, r^2= 2.1D+00 + MO Center= 6.0D-01, 2.4D-14, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.065491 3 H s 6 -0.950586 1 O s @@ -34755,7 +35635,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.166299 1 O px Vector 7 Occ=0.000000D+00 E= 2.699736D-01 - MO Center= -6.7D-01, -1.6D-14, -6.1D-01, r^2= 2.2D+00 + MO Center= -6.7D-01, 1.5D-14, -6.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.564681 2 H s 7 0.714009 1 O px @@ -34763,7 +35643,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.327754 1 O px 9 0.201682 1 O pz Vector 8 Occ=0.000000D+00 E= 9.336881D-01 - MO Center= 9.3D-01, 2.5D-14, -5.5D-01, r^2= 1.3D+00 + MO Center= 9.3D-01, -2.7D-15, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.200704 3 H s 18 -1.151943 3 H s @@ -34773,7 +35653,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.172126 2 H s 9 0.150148 1 O pz Vector 9 Occ=0.000000D+00 E= 1.073786D+00 - MO Center= -4.6D-01, -2.9D-14, -2.8D-01, r^2= 1.2D+00 + MO Center= -4.6D-01, 6.6D-14, -2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.181639 2 H s 17 -0.777595 2 H s @@ -34783,7 +35663,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.185942 3 H s Vector 10 Occ=0.000000D+00 E= 1.141086D+00 - MO Center= -2.0D-02, -1.6D-14, 6.0D-01, r^2= 1.0D+00 + MO Center= -2.0D-02, -8.2D-13, 6.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.842045 1 O s 2 -0.900790 1 O s @@ -34793,13 +35673,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.183987 2 H s Vector 11 Occ=0.000000D+00 E= 1.167651D+00 - MO Center= -1.1D-02, 2.2D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, 5.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039152 1 O py 4 -0.958822 1 O py Vector 12 Occ=0.000000D+00 E= 1.362810D+00 - MO Center= -1.3D-01, -9.5D-17, 1.6D-01, r^2= 1.3D+00 + MO Center= -1.3D-01, -7.1D-15, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.455656 1 O px 3 -1.001618 1 O px @@ -34807,7 +35687,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.437761 3 H s 2 0.182516 1 O s Vector 13 Occ=0.000000D+00 E= 1.424734D+00 - MO Center= -4.5D-02, 3.8D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -4.5D-02, 9.1D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.944651 1 O s 2 -1.246506 1 O s @@ -34817,14 +35697,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.324406 3 H s 16 -0.285225 2 H s Vector 14 Occ=0.000000D+00 E= 2.051505D+00 - MO Center= -5.6D-03, 3.5D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -5.6D-03, -5.7D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004936 1 O dzz 10 -0.594131 1 O dxx 13 -0.360634 1 O dyy 6 -0.158081 1 O s Vector 15 Occ=0.000000D+00 E= 2.058545D+00 - MO Center= -1.3D-03, -2.5D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.3D-03, -3.4D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.631983 1 O dxy 14 0.579455 1 O dyz @@ -34832,13 +35712,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.896171877693 0.000000000000 0.869779992919 - 0.000000000000 8.519896034701 0.000000000000 - 0.869779992919 0.000000000000 5.623724157007 + 2.896171877294 0.000000000000 0.869779993020 + 0.000000000000 8.519896034860 0.000000000000 + 0.869779993020 0.000000000000 5.623724157566 Mulliken analysis of the total density -------------------------------------- @@ -34854,14 +35734,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.041666 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.900066 0.000000 -0.159349 2 2 0 0 -2.800469 0.000000 5.576416 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.260102 0.000000 -0.822895 2 0 2 0 -5.581993 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -34877,21 +35757,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9010301875 A.U. DMX 0.0416661598 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9000662920 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9000662919 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9010301875 A.U. - Dipole moment 2.2902076073 Debye(s) + Dipole moment 2.2902076072 Debye(s) DMX 0.1059056149 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2877576107 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2877576106 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2902076073 DEBYE(S) + Total dipole 2.2902076072 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -34909,8 +35789,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -34924,7 +35804,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 19.7s + Forming initial guess at 38.1s Loading old vectors from job with title : @@ -34932,7 +35812,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 19.7s + Starting SCF solution at 38.1s @@ -34947,55 +35827,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9486757752 8.73D-02 3.70D-02 18.5 - 2 -75.9492775251 7.15D-03 3.18D-03 18.5 - 3 -75.9492851384 1.27D-05 5.91D-06 18.5 - 4 -75.9492851384 5.14D-08 2.02D-08 18.6 + 1 -75.9486757751 8.73D-02 3.70D-02 37.8 + 2 -75.9492775251 7.15D-03 3.18D-03 37.9 + 3 -75.9492851384 1.27D-05 5.91D-06 38.0 + 4 -75.9492851384 5.14D-08 2.02D-08 38.1 Final RHF results ------------------ - Total SCF energy = -75.949285138441 - One-electron energy = -120.475951326901 - Two-electron energy = 36.717669503316 - Nuclear repulsion energy = 7.808996685144 + Total SCF energy = -75.949285138422 + One-electron energy = -120.475951326464 + Two-electron energy = 36.717669503142 + Nuclear repulsion energy = 7.808996684899 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5913 - 2 -1.2776 - 3 -0.6308 - 4 -0.5290 - 5 -0.4915 - 6 0.1479 - 7 0.2595 - 8 0.9276 - 9 1.0468 - 10 1.1368 - 11 1.1673 - 12 1.3587 - 13 1.4211 - 14 2.0577 - 15 2.0648 + 1 -20.5913 + 2 -1.2776 + 3 -0.6308 + 4 -0.5290 + 5 -0.4915 + 6 0.1479 + 7 0.2595 + 8 0.9276 + 9 1.0468 + 10 1.1368 + 11 1.1673 + 12 1.3587 + 13 1.4211 + 14 2.0577 + 15 2.0648 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.277615D+00 - MO Center= -7.3D-02, 7.3D-14, -3.3D-03, r^2= 5.2D-01 + MO Center= -7.3D-02, -1.3D-13, -3.3D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.490103 1 O s 2 0.485180 1 O s 1 -0.215048 1 O s Vector 3 Occ=2.000000D+00 E=-6.308169D-01 - MO Center= -8.1D-03, 6.2D-14, -7.4D-02, r^2= 9.0D-01 + MO Center= -8.1D-03, -1.2D-14, -7.4D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.462864 1 O px 7 0.310196 1 O px @@ -35004,7 +35884,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.152638 3 H s Vector 4 Occ=2.000000D+00 E=-5.290450D-01 - MO Center= 1.4D-01, -1.8D-13, 2.4D-02, r^2= 9.2D-01 + MO Center= 1.4D-01, 3.7D-14, 2.4D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.504114 1 O pz 9 0.386639 1 O pz @@ -35012,13 +35892,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.199836 3 H s Vector 5 Occ=2.000000D+00 E=-4.914972D-01 - MO Center= -1.6D-02, -8.3D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -1.6D-02, 3.2D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647062 1 O py 8 0.503684 1 O py Vector 6 Occ=0.000000D+00 E= 1.478590D-01 - MO Center= 6.1D-01, 7.3D-14, -5.9D-01, r^2= 2.1D+00 + MO Center= 6.1D-01, 2.1D-14, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.032782 3 H s 6 -0.884744 1 O s @@ -35027,7 +35907,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.170042 1 O px 18 0.159042 3 H s Vector 7 Occ=0.000000D+00 E= 2.595063D-01 - MO Center= -6.8D-01, -1.4D-14, -6.0D-01, r^2= 2.2D+00 + MO Center= -6.8D-01, 1.3D-14, -6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.500881 2 H s 7 0.696546 1 O px @@ -35035,7 +35915,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.334629 1 O px 9 0.208718 1 O pz Vector 8 Occ=0.000000D+00 E= 9.275783D-01 - MO Center= 9.9D-01, 2.5D-14, -5.9D-01, r^2= 1.2D+00 + MO Center= 9.9D-01, 1.3D-15, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.234773 3 H s 18 -1.157579 3 H s @@ -35045,7 +35925,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.159845 1 O pz Vector 9 Occ=0.000000D+00 E= 1.046849D+00 - MO Center= -5.9D-01, -2.4D-14, -3.4D-01, r^2= 1.2D+00 + MO Center= -5.9D-01, 7.5D-14, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.191557 2 H s 17 -0.873757 2 H s @@ -35054,23 +35934,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.204330 1 O pz 13 -0.187951 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.136755D+00 - MO Center= 2.2D-02, -1.5D-14, 6.2D-01, r^2= 1.1D+00 + MO Center= 2.2D-02, -9.0D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.957254 1 O s 2 -0.972854 1 O s 5 -0.704487 1 O pz 9 0.611727 1 O pz - 15 -0.357096 1 O dzz 10 -0.356843 1 O dxx + 10 -0.356843 1 O dxx 15 -0.357096 1 O dzz 13 -0.329201 1 O dyy 19 -0.217780 3 H s 17 -0.184727 2 H s Vector 11 Occ=0.000000D+00 E= 1.167335D+00 - MO Center= -1.2D-02, 1.2D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.2D-02, 6.1D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039967 1 O py 4 -0.957778 1 O py Vector 12 Occ=0.000000D+00 E= 1.358654D+00 - MO Center= -1.1D-01, -5.1D-16, 1.9D-01, r^2= 1.3D+00 + MO Center= -1.1D-01, -6.3D-15, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.445117 1 O px 3 -0.993660 1 O px @@ -35079,7 +35959,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.156012 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.421142D+00 - MO Center= -3.1D-02, 3.7D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -3.1D-02, 9.2D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.782121 1 O s 2 -1.198009 1 O s @@ -35089,14 +35969,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.293543 2 H s 19 -0.292796 3 H s Vector 14 Occ=0.000000D+00 E= 2.057666D+00 - MO Center= -5.5D-03, 3.4D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -5.5D-03, -5.5D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003087 1 O dzz 10 -0.600564 1 O dxx 13 -0.355833 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.064829D+00 - MO Center= -1.6D-03, -2.5D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.6D-03, -4.0D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.630124 1 O dxy 14 0.584703 1 O dyz @@ -35104,13 +35984,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.081054798781 0.000000000000 0.897312763695 - 0.000000000000 9.060618510371 0.000000000000 - 0.897312763695 0.000000000000 5.979563711589 + 3.081054798437 0.000000000000 0.897312763823 + 0.000000000000 9.060618511034 0.000000000000 + 0.897312763823 0.000000000000 5.979563712597 Mulliken analysis of the total density -------------------------------------- @@ -35126,14 +36006,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.033367 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.904061 0.000000 -0.194759 2 2 0 0 -2.750412 0.000000 5.929493 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.258689 0.000000 -0.849452 2 0 2 0 -5.629882 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -35149,21 +36029,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9046761342 A.U. DMX 0.0333668034 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9040605977 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9040605976 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9046761342 A.U. - Dipole moment 2.2994747495 Debye(s) + Dipole moment 2.2994747493 Debye(s) DMX 0.0848105958 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2979101998 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2979101997 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2994747495 DEBYE(S) + Total dipole 2.2994747493 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -35181,8 +36061,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -35196,7 +36076,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 19.9s + Forming initial guess at 38.4s Loading old vectors from job with title : @@ -35204,7 +36084,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 19.9s + Starting SCF solution at 38.4s @@ -35219,55 +36099,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9347791203 8.20D-02 3.54D-02 18.6 - 2 -75.9353368155 2.11D-03 8.04D-04 18.6 - 3 -75.9353374906 2.26D-06 8.25D-07 18.7 - 4 -75.9353374906 6.42D-08 2.34D-08 18.7 + 1 -75.9347791203 8.20D-02 3.54D-02 38.1 + 2 -75.9353368155 2.11D-03 8.04D-04 38.2 + 3 -75.9353374906 2.26D-06 8.25D-07 38.3 + 4 -75.9353374906 6.42D-08 2.34D-08 38.4 Final RHF results ------------------ - Total SCF energy = -75.935337490580 - One-electron energy = -120.024118289296 - Two-electron energy = 36.516926152163 - Nuclear repulsion energy = 7.571854646554 + Total SCF energy = -75.935337490583 + One-electron energy = -120.024118289616 + Two-electron energy = 36.516926152329 + Nuclear repulsion energy = 7.571854646704 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5973 - 2 -1.2669 - 3 -0.6176 - 4 -0.5223 - 5 -0.4911 - 6 0.1378 - 7 0.2486 - 8 0.9231 - 9 1.0219 - 10 1.1330 - 11 1.1670 - 12 1.3562 - 13 1.4172 - 14 2.0633 - 15 2.0706 + 1 -20.5973 + 2 -1.2669 + 3 -0.6176 + 4 -0.5223 + 5 -0.4911 + 6 0.1378 + 7 0.2486 + 8 0.9231 + 9 1.0219 + 10 1.1330 + 11 1.1670 + 12 1.3562 + 13 1.4172 + 14 2.0633 + 15 2.0706 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.266921D+00 - MO Center= -6.9D-02, 1.0D-14, 7.9D-03, r^2= 5.2D-01 + MO Center= -6.9D-02, -3.1D-14, 7.9D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.498455 1 O s 2 0.487869 1 O s 1 -0.216264 1 O s Vector 3 Occ=2.000000D+00 E=-6.175981D-01 - MO Center= -3.2D-02, 3.1D-14, -7.7D-02, r^2= 9.3D-01 + MO Center= -3.2D-02, -1.1D-14, -7.7D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.456099 1 O px 7 0.311224 1 O px @@ -35275,7 +36155,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.166393 2 H s 6 0.158908 1 O s Vector 4 Occ=2.000000D+00 E=-5.222964D-01 - MO Center= 1.7D-01, -9.0D-14, 1.9D-03, r^2= 9.6D-01 + MO Center= 1.7D-01, 6.8D-14, 1.9D-03, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.495883 1 O pz 9 0.382630 1 O pz @@ -35283,13 +36163,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.202940 3 H s Vector 5 Occ=2.000000D+00 E=-4.910523D-01 - MO Center= -1.5D-02, 2.5D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.5D-02, 5.5D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648732 1 O py 8 0.501915 1 O py Vector 6 Occ=0.000000D+00 E= 1.377599D-01 - MO Center= 6.2D-01, 1.4D-14, -5.8D-01, r^2= 2.1D+00 + MO Center= 6.2D-01, -9.5D-15, -5.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.000498 3 H s 6 -0.823087 1 O s @@ -35298,7 +36178,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.173133 1 O px 18 0.167595 3 H s Vector 7 Occ=0.000000D+00 E= 2.485572D-01 - MO Center= -6.9D-01, -7.1D-15, -5.9D-01, r^2= 2.1D+00 + MO Center= -6.9D-01, 1.8D-14, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.438736 2 H s 7 0.679322 1 O px @@ -35306,7 +36186,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.341221 1 O px 9 0.214140 1 O pz Vector 8 Occ=0.000000D+00 E= 9.230775D-01 - MO Center= 1.0D+00, -9.5D-15, -6.4D-01, r^2= 1.2D+00 + MO Center= 1.0D+00, 5.5D-15, -6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.260659 3 H s 18 -1.162994 3 H s @@ -35315,7 +36195,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.179882 1 O px 9 0.171033 1 O pz Vector 9 Occ=0.000000D+00 E= 1.021901D+00 - MO Center= -6.8D-01, -2.2D-14, -3.8D-01, r^2= 1.1D+00 + MO Center= -6.8D-01, -1.4D-14, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.190596 2 H s 17 -0.955132 2 H s @@ -35324,7 +36204,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.204922 1 O px 13 -0.162806 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.132962D+00 - MO Center= 3.5D-02, -1.5D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 3.5D-02, -5.1D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.036458 1 O s 2 -1.020476 1 O s @@ -35334,13 +36214,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.223228 3 H s Vector 11 Occ=0.000000D+00 E= 1.166951D+00 - MO Center= -1.2D-02, 2.1D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.2D-02, 4.2D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040845 1 O py 4 -0.956651 1 O py Vector 12 Occ=0.000000D+00 E= 1.356178D+00 - MO Center= -9.0D-02, -1.3D-15, 2.2D-01, r^2= 1.2D+00 + MO Center= -9.0D-02, -2.2D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.425556 1 O px 3 -0.986213 1 O px @@ -35349,7 +36229,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.163604 3 H s 2 0.152118 1 O s Vector 13 Occ=0.000000D+00 E= 1.417182D+00 - MO Center= -2.2D-02, -3.9D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -2.2D-02, 9.9D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.631125 1 O s 2 -1.152651 1 O s @@ -35359,14 +36239,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.300027 2 H s 19 -0.259814 3 H s Vector 14 Occ=0.000000D+00 E= 2.063313D+00 - MO Center= -5.4D-03, 3.1D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -5.4D-03, 2.6D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000963 1 O dzz 10 -0.607728 1 O dxx 13 -0.350200 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.070640D+00 - MO Center= -1.9D-03, -2.7D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.9D-03, -8.9D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.628764 1 O dxy 14 0.588522 1 O dyz @@ -35374,13 +36254,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.271723562356 0.000000000000 0.924845535959 - 0.000000000000 9.618167969030 0.000000000000 - 0.924845535959 0.000000000000 6.346444406675 + 3.271723561575 0.000000000000 0.924845536042 + 0.000000000000 9.618167968783 0.000000000000 + 0.924845536042 0.000000000000 6.346444407208 Mulliken analysis of the total density -------------------------------------- @@ -35399,14 +36279,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.025225 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.906594 0.000000 -0.230170 2 2 0 0 -2.700788 0.000000 6.293525 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.255938 0.000000 -0.876009 2 0 2 0 -5.676341 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.432694 0.000000 2.932976 NWChem Property Module @@ -35419,21 +36299,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9069450810 A.U. DMX 0.0252251218 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9065942164 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9069450810 A.U. - Dipole moment 2.3052418806 Debye(s) + Dipole moment 2.3052418804 Debye(s) DMX 0.0641163488 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3043500650 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3043500648 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3052418806 DEBYE(S) + Total dipole 2.3052418804 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -35451,8 +36331,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -35466,7 +36346,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 20.0s + Forming initial guess at 38.7s Loading old vectors from job with title : @@ -35474,7 +36354,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 20.0s + Starting SCF solution at 38.7s @@ -35489,55 +36369,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9195601990 7.72D-02 3.36D-02 18.8 - 2 -75.9200709588 2.14D-03 7.78D-04 18.8 - 3 -75.9200716504 3.62D-06 1.51D-06 18.8 - 4 -75.9200716504 2.34D-08 1.20D-08 18.9 + 1 -75.9195601990 7.72D-02 3.36D-02 38.4 + 2 -75.9200709588 2.14D-03 7.78D-04 38.5 + 3 -75.9200716504 3.62D-06 1.51D-06 38.6 + 4 -75.9200716504 2.34D-08 1.20D-08 38.6 Final RHF results ------------------ - Total SCF energy = -75.920071650445 - One-electron energy = -119.593711227259 - Two-electron energy = 36.324815648358 - Nuclear repulsion energy = 7.348823928455 + Total SCF energy = -75.920071650436 + One-electron energy = -119.593711227195 + Two-electron energy = 36.324815648357 + Nuclear repulsion energy = 7.348823928402 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6030 - 2 -1.2574 - 3 -0.6051 - 4 -0.5156 - 5 -0.4909 - 6 0.1277 - 7 0.2372 - 8 0.9200 - 9 0.9999 - 10 1.1292 - 11 1.1665 - 12 1.3548 - 13 1.4127 - 14 2.0684 - 15 2.0760 + 1 -20.6030 + 2 -1.2574 + 3 -0.6051 + 4 -0.5156 + 5 -0.4909 + 6 0.1277 + 7 0.2372 + 8 0.9200 + 9 0.9999 + 10 1.1292 + 11 1.1665 + 12 1.3548 + 13 1.4127 + 14 2.0684 + 15 2.0760 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.257431D+00 - MO Center= -6.5D-02, 1.1D-14, 1.9D-02, r^2= 5.3D-01 + MO Center= -6.5D-02, -3.2D-14, 1.9D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.505648 1 O s 2 0.490712 1 O s 1 -0.217462 1 O s Vector 3 Occ=2.000000D+00 E=-6.050905D-01 - MO Center= -5.8D-02, 3.0D-14, -8.1D-02, r^2= 9.6D-01 + MO Center= -5.8D-02, -1.1D-14, -8.1D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.449366 1 O px 7 0.311651 1 O px @@ -35545,7 +36425,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.178832 2 H s 6 0.157094 1 O s Vector 4 Occ=2.000000D+00 E=-5.156152D-01 - MO Center= 1.9D-01, -9.4D-14, -2.0D-02, r^2= 9.9D-01 + MO Center= 1.9D-01, 7.0D-14, -2.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.487532 1 O pz 9 0.378239 1 O pz @@ -35553,13 +36433,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.205701 3 H s Vector 5 Occ=2.000000D+00 E=-4.908858D-01 - MO Center= -1.5D-02, 3.1D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.5D-02, 5.5D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650485 1 O py 8 0.500047 1 O py Vector 6 Occ=0.000000D+00 E= 1.276698D-01 - MO Center= 6.2D-01, 1.3D-14, -5.7D-01, r^2= 2.1D+00 + MO Center= 6.2D-01, -9.4D-15, -5.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.969012 3 H s 6 -0.765477 1 O s @@ -35568,7 +36448,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.175627 1 O px 18 0.175457 3 H s Vector 7 Occ=0.000000D+00 E= 2.371978D-01 - MO Center= -6.9D-01, -5.8D-15, -5.9D-01, r^2= 2.1D+00 + MO Center= -6.9D-01, 1.6D-14, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.378476 2 H s 7 0.662379 1 O px @@ -35576,7 +36456,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.347477 1 O px 9 0.218057 1 O pz Vector 8 Occ=0.000000D+00 E= 9.199598D-01 - MO Center= 1.1D+00, -9.9D-15, -6.8D-01, r^2= 1.2D+00 + MO Center= 1.1D+00, 5.6D-15, -6.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.277323 3 H s 18 -1.166868 3 H s @@ -35586,7 +36466,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.162592 1 O px Vector 9 Occ=0.000000D+00 E= 9.998870D-01 - MO Center= -7.5D-01, -2.1D-14, -4.2D-01, r^2= 1.1D+00 + MO Center= -7.5D-01, -1.3D-14, -4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.186089 2 H s 17 -1.024675 2 H s @@ -35595,7 +36475,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.169395 1 O px Vector 10 Occ=0.000000D+00 E= 1.129153D+00 - MO Center= 3.7D-02, -1.1D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 3.7D-02, -4.9D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.097533 1 O s 2 -1.057164 1 O s @@ -35605,13 +36485,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.223447 3 H s Vector 11 Occ=0.000000D+00 E= 1.166513D+00 - MO Center= -1.2D-02, 1.7D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.2D-02, 4.0D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041768 1 O py 4 -0.955463 1 O py Vector 12 Occ=0.000000D+00 E= 1.354767D+00 - MO Center= -6.7D-02, -1.1D-15, 2.4D-01, r^2= 1.2D+00 + MO Center= -6.7D-02, -2.6D-15, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.400226 1 O px 3 -0.979605 1 O px @@ -35620,7 +36500,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.184234 3 H s Vector 13 Occ=0.000000D+00 E= 1.412741D+00 - MO Center= -1.8D-02, -4.1D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= -1.8D-02, 9.8D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.490595 1 O s 9 -1.130200 1 O pz @@ -35630,14 +36510,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.306441 2 H s 19 -0.226917 3 H s Vector 14 Occ=0.000000D+00 E= 2.068438D+00 - MO Center= -5.3D-03, 3.0D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -5.3D-03, 3.1D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998542 1 O dzz 10 -0.615707 1 O dxx 13 -0.343542 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.075965D+00 - MO Center= -2.2D-03, -2.7D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -2.2D-03, -8.5D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.627802 1 O dxy 14 0.591221 1 O dyz @@ -35645,13 +36525,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.468178168416 0.000000000000 0.952378309709 - 0.000000000000 10.192544410680 0.000000000000 - 0.952378309709 0.000000000000 6.724366242264 + 3.468178167683 0.000000000000 0.952378309818 + 0.000000000000 10.192544410955 0.000000000000 + 0.952378309818 0.000000000000 6.724366243272 Mulliken analysis of the total density -------------------------------------- @@ -35670,14 +36550,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.017331 0.000000 0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.907788 0.000000 -0.265581 2 2 0 0 -2.651655 0.000000 6.668512 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.251976 0.000000 -0.902566 2 0 2 0 -5.721350 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.424546 0.000000 3.110326 NWChem Property Module @@ -35690,21 +36570,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9079533276 A.U. + Dipole moment 0.9079533275 A.U. DMX 0.0173309820 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9077879059 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9077879058 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9079533276 A.U. + Total dipole 0.9079533275 A.U. - Dipole moment 2.3078046071 Debye(s) - DMX 0.0440512953 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3073841439 DMZEFC 0.0000000000 + Dipole moment 2.3078046069 Debye(s) + DMX 0.0440512954 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3073841438 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3078046071 DEBYE(S) + Total dipole 2.3078046069 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -35722,8 +36602,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -35737,7 +36617,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 20.2s + Forming initial guess at 39.0s Loading old vectors from job with title : @@ -35745,7 +36625,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 20.2s + Starting SCF solution at 39.0s @@ -35760,50 +36640,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.4005152716 1.88D+00 8.51D-01 18.9 - 2 -75.5907571874 5.98D-01 2.89D-01 18.9 - 3 -75.6154142135 1.59D-01 7.02D-02 18.9 - 4 -75.6175269571 6.74D-03 2.53D-03 19.0 - 5 -75.6175303100 7.88D-06 3.77D-06 19.0 - 6 -75.6175303100 7.28D-08 3.37D-08 19.0 + 1 -75.4005152715 1.88D+00 8.51D-01 38.7 + 2 -75.5907571873 5.98D-01 2.89D-01 38.7 + 3 -75.6154142134 1.59D-01 7.02D-02 38.7 + 4 -75.6175269570 6.74D-03 2.53D-03 38.8 + 5 -75.6175303099 7.88D-06 3.77D-06 38.9 + 6 -75.6175303099 7.28D-08 3.37D-08 39.0 Final RHF results ------------------ - Total SCF energy = -75.617530309997 - One-electron energy = -129.120993492111 - Two-electron energy = 40.463580327565 - Nuclear repulsion energy = 13.039882854550 + Total SCF energy = -75.617530309896 + One-electron energy = -129.120993492528 + Two-electron energy = 40.463580327728 + Nuclear repulsion energy = 13.039882854904 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5140 - 2 -1.5472 - 3 -0.8852 - 4 -0.6198 - 5 -0.5308 - 6 0.2479 - 7 0.3487 - 8 1.0702 - 9 1.1390 - 10 1.1568 - 11 1.4656 - 12 1.4854 - 13 1.7647 - 14 1.9718 - 15 1.9740 + 1 -20.5140 + 2 -1.5472 + 3 -0.8852 + 4 -0.6198 + 5 -0.5308 + 6 0.2479 + 7 0.3487 + 8 1.0702 + 9 1.1390 + 10 1.1568 + 11 1.4656 + 12 1.4854 + 13 1.7647 + 14 1.9718 + 15 1.9740 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.547172D+00 - MO Center= -7.9D-02, 1.8D-14, -1.2D-01, r^2= 4.0D-01 + MO Center= -7.9D-02, 5.8D-15, -1.2D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467197 1 O s 16 0.262256 2 H s @@ -35811,34 +36691,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.174448 1 O pz 18 0.160257 3 H s Vector 3 Occ=2.000000D+00 E=-8.851607D-01 - MO Center= 1.2D-01, 3.0D-14, -5.7D-02, r^2= 5.3D-01 + MO Center= 1.2D-01, 5.4D-15, -5.7D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.563363 1 O px 16 -0.277387 2 H s 18 0.260817 3 H s 7 0.208229 1 O px Vector 4 Occ=2.000000D+00 E=-6.198207D-01 - MO Center= -8.0D-03, -9.8D-14, 2.8D-01, r^2= 5.4D-01 + MO Center= -8.0D-03, -9.0D-15, 2.8D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.586624 1 O pz 9 0.377958 1 O pz 6 0.358614 1 O s 2 0.179198 1 O s Vector 5 Occ=2.000000D+00 E=-5.307849D-01 - MO Center= -1.1D-02, -8.7D-14, 6.9D-02, r^2= 5.9D-01 + MO Center= -1.1D-02, -7.3D-14, 6.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648373 1 O py 8 0.501291 1 O py Vector 6 Occ=0.000000D+00 E= 2.479184D-01 - MO Center= 1.8D-01, 1.1D-13, -6.4D-01, r^2= 2.6D+00 + MO Center= 1.8D-01, 8.6D-14, -6.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.020898 1 O s 19 -1.304697 3 H s 17 -1.226007 2 H s 9 -0.395115 1 O pz Vector 7 Occ=0.000000D+00 E= 3.487147D-01 - MO Center= -1.3D-01, -1.4D-14, -5.8D-01, r^2= 2.9D+00 + MO Center= -1.3D-01, 1.2D-14, -5.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.397589 2 H s 19 -1.887004 3 H s @@ -35846,7 +36726,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.241596 1 O px Vector 8 Occ=0.000000D+00 E= 1.070225D+00 - MO Center= 2.8D-01, -4.7D-14, 4.2D-01, r^2= 1.1D+00 + MO Center= 2.8D-01, 4.4D-15, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.188956 1 O px 9 1.017512 1 O pz @@ -35856,7 +36736,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.180874 1 O dxx 6 -0.171397 1 O s Vector 9 Occ=0.000000D+00 E= 1.139041D+00 - MO Center= -2.3D-01, 7.8D-15, 2.7D-01, r^2= 1.2D+00 + MO Center= -2.3D-01, -2.1D-14, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.376101 1 O px 18 -0.920454 3 H s @@ -35866,13 +36746,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.285347 2 H s 12 0.194018 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.156757D+00 - MO Center= -4.0D-03, 7.2D-14, 9.8D-02, r^2= 1.1D+00 + MO Center= -4.0D-03, -2.4D-16, 9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041281 1 O py 4 -0.955986 1 O py Vector 11 Occ=0.000000D+00 E= 1.465561D+00 - MO Center= -2.0D-01, -2.5D-14, -1.9D-01, r^2= 1.4D+00 + MO Center= -2.0D-01, 5.8D-14, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.318388 1 O s 17 -1.789073 2 H s @@ -35882,7 +36762,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.296251 1 O dzz 3 0.246450 1 O px Vector 12 Occ=0.000000D+00 E= 1.485362D+00 - MO Center= 5.5D-01, -2.4D-14, -2.6D-01, r^2= 9.9D-01 + MO Center= 5.5D-01, 4.7D-15, -2.6D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.314515 1 O s 19 -1.618046 3 H s @@ -35892,7 +36772,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.369555 1 O dyy 12 -0.342446 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.764728D+00 - MO Center= -3.1D-01, -2.2D-14, -9.4D-02, r^2= 7.5D-01 + MO Center= -3.1D-01, -3.8D-14, -9.4D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.469364 1 O s 17 -1.248421 2 H s @@ -35902,14 +36782,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.337026 1 O dxx 5 0.320174 1 O pz Vector 14 Occ=0.000000D+00 E= 1.971783D+00 - MO Center= -5.1D-03, 6.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -5.1D-03, 1.6D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.975423 1 O dzz 13 -0.517503 1 O dyy 10 -0.473175 1 O dxx 16 0.172644 2 H s Vector 15 Occ=0.000000D+00 E= 1.973980D+00 - MO Center= -7.1D-03, -2.6D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= -7.1D-03, -1.1D-14, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.726906 1 O dxy @@ -35921,9 +36801,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.112228300921 0.000000000000 0.385276298785 - 0.000000000000 3.294675133123 0.000000000000 - 0.385276298785 0.000000000000 2.182446832203 + 1.112228301346 0.000000000000 0.385276298896 + 0.000000000000 3.294675132998 0.000000000000 + 0.385276298896 0.000000000000 2.182446831653 Mulliken analysis of the total density -------------------------------------- @@ -35939,17 +36819,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.083904 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.733402 0.000000 0.265581 2 2 0 0 -3.334916 0.000000 2.163642 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.119218 0.000000 -0.360150 2 0 2 0 -4.895215 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.303727 0.000000 1.002892 NWChem Property Module @@ -35964,19 +36844,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7381855705 A.U. + Dipole moment 0.7381855706 A.U. DMX 0.0839036529 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7334017409 DMZEFC 0.0000000000 + DMZ -0.7334017410 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7381855705 A.U. + Total dipole 0.7381855706 A.U. - Dipole moment 1.8762947487 Debye(s) + Dipole moment 1.8762947489 Debye(s) DMX 0.2132634253 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8641353747 DMZEFC 0.0000000000 + DMZ -1.8641353750 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8762947487 DEBYE(S) + Total dipole 1.8762947489 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -35994,8 +36874,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -36009,7 +36889,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 20.4s + Forming initial guess at 39.3s Loading old vectors from job with title : @@ -36017,7 +36897,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 20.4s + Starting SCF solution at 39.3s @@ -36032,48 +36912,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7307243910 1.86D-01 7.58D-02 19.1 - 2 -75.7324430708 8.32D-03 3.36D-03 19.1 - 3 -75.7324493716 4.08D-05 1.49D-05 19.1 - 4 -75.7324493717 7.63D-08 3.68D-08 19.2 + 1 -75.7307243910 1.86D-01 7.58D-02 39.0 + 2 -75.7324430708 8.32D-03 3.36D-03 39.1 + 3 -75.7324493716 4.08D-05 1.49D-05 39.1 + 4 -75.7324493717 7.63D-08 3.68D-08 39.2 Final RHF results ------------------ - Total SCF energy = -75.732449371696 - One-electron energy = -128.182027466073 - Two-electron energy = 40.060268996813 - Nuclear repulsion energy = 12.389309097565 + Total SCF energy = -75.732449371706 + One-electron energy = -128.182027465647 + Two-electron energy = 40.060268996615 + Nuclear repulsion energy = 12.389309097326 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5169 - 2 -1.5162 - 3 -0.8597 - 4 -0.6128 - 5 -0.5251 - 6 0.2445 - 7 0.3458 - 8 1.0750 - 9 1.1326 - 10 1.1598 - 11 1.4343 - 12 1.4650 - 13 1.7159 - 14 1.9737 - 15 1.9789 + 1 -20.5169 + 2 -1.5162 + 3 -0.8597 + 4 -0.6128 + 5 -0.5251 + 6 0.2445 + 7 0.3458 + 8 1.0750 + 9 1.1326 + 10 1.1598 + 11 1.4343 + 12 1.4650 + 13 1.7159 + 14 1.9737 + 15 1.9789 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.516160D+00 - MO Center= -8.0D-02, 1.9D-14, -1.2D-01, r^2= 4.1D-01 + MO Center= -8.0D-02, 5.1D-15, -1.2D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469668 1 O s 6 0.278974 1 O s @@ -36081,34 +36961,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.164047 1 O pz 18 0.151103 3 H s Vector 3 Occ=2.000000D+00 E=-8.596809D-01 - MO Center= 1.1D-01, 3.1D-14, -6.1D-02, r^2= 5.6D-01 + MO Center= 1.1D-01, 4.7D-15, -6.1D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.554380 1 O px 16 -0.270453 2 H s 18 0.253682 3 H s 7 0.225800 1 O px Vector 4 Occ=2.000000D+00 E=-6.128496D-01 - MO Center= -5.0D-03, -1.0D-13, 2.7D-01, r^2= 5.5D-01 + MO Center= -5.0D-03, -9.7D-15, 2.7D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.582371 1 O pz 9 0.384092 1 O pz 6 0.354144 1 O s 2 0.175925 1 O s Vector 5 Occ=2.000000D+00 E=-5.251105D-01 - MO Center= -1.2D-02, -8.1D-14, 7.2D-02, r^2= 5.9D-01 + MO Center= -1.2D-02, -6.6D-14, 7.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645383 1 O py 8 0.504629 1 O py Vector 6 Occ=0.000000D+00 E= 2.444531D-01 - MO Center= 2.1D-01, 1.0D-13, -6.5D-01, r^2= 2.5D+00 + MO Center= 2.1D-01, 8.0D-14, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.932938 1 O s 19 -1.295956 3 H s 17 -1.171194 2 H s 9 -0.414527 1 O pz Vector 7 Occ=0.000000D+00 E= 3.458001D-01 - MO Center= -1.7D-01, -1.4D-14, -5.9D-01, r^2= 2.9D+00 + MO Center= -1.7D-01, 1.3D-14, -5.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.287349 2 H s 19 -1.754637 3 H s @@ -36116,7 +36996,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.249625 1 O px Vector 8 Occ=0.000000D+00 E= 1.075014D+00 - MO Center= 3.2D-01, -4.9D-14, 4.0D-01, r^2= 1.1D+00 + MO Center= 3.2D-01, 6.7D-15, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.287811 1 O px 9 0.878946 1 O pz @@ -36126,23 +37006,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.173887 1 O dxx 3 -0.157632 1 O px Vector 9 Occ=0.000000D+00 E= 1.132593D+00 - MO Center= -2.1D-01, 9.4D-15, 2.8D-01, r^2= 1.2D+00 + MO Center= -2.1D-01, -2.5D-14, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.044141 1 O px 18 -0.895386 3 H s 9 -0.808669 1 O pz 6 -0.576628 1 O s 5 0.489434 1 O pz 17 0.463956 2 H s 2 0.404267 1 O s 12 0.212930 1 O dxz - 19 -0.189517 3 H s 13 0.189480 1 O dyy + 13 0.189480 1 O dyy 19 -0.189517 3 H s Vector 10 Occ=0.000000D+00 E= 1.159838D+00 - MO Center= -4.5D-03, 7.4D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -4.5D-03, -4.3D-15, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039631 1 O py 4 -0.958211 1 O py Vector 11 Occ=0.000000D+00 E= 1.434276D+00 - MO Center= 1.6D-01, -2.9D-14, -1.3D-01, r^2= 1.1D+00 + MO Center= 1.6D-01, 3.2D-15, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.307838 1 O s 17 -1.287655 2 H s @@ -36152,17 +37032,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.335470 1 O dxx 12 0.250422 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.465011D+00 - MO Center= 1.9D-01, -1.9D-14, -3.2D-01, r^2= 1.6D+00 + MO Center= 1.9D-01, 6.3D-14, -3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.537028 1 O s 2 -1.615499 1 O s 19 -1.237846 3 H s 17 -1.083271 2 H s 9 -0.972610 1 O pz 10 -0.615549 1 O dxx 15 -0.426804 1 O dzz 13 -0.359152 1 O dyy - 3 -0.343182 1 O px 16 -0.298699 2 H s + 3 -0.343182 1 O px 7 0.297272 1 O px Vector 13 Occ=0.000000D+00 E= 1.715850D+00 - MO Center= -3.5D-01, -2.0D-14, -1.3D-01, r^2= 7.5D-01 + MO Center= -3.5D-01, -3.6D-14, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.416316 1 O s 17 -1.264083 2 H s @@ -36172,7 +37052,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.350579 1 O pz 15 -0.254009 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.973706D+00 - MO Center= -4.8D-03, 5.7D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -4.8D-03, 1.4D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.989166 1 O dzz 10 -0.506681 1 O dxx @@ -36180,7 +37060,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.158574 2 H s Vector 15 Occ=0.000000D+00 E= 1.978918D+00 - MO Center= -5.5D-03, -2.4D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -5.5D-03, -6.4D-15, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.721440 1 O dxy 14 0.188789 1 O dyz @@ -36192,9 +37072,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.227681112093 0.000000000000 0.404942553662 - 0.000000000000 3.633473812914 0.000000000000 - 0.404942553662 0.000000000000 2.405792700822 + 1.227681112582 0.000000000000 0.404942553794 + 0.000000000000 3.633473813099 0.000000000000 + 0.404942553794 0.000000000000 2.405792700517 Mulliken analysis of the total density -------------------------------------- @@ -36210,17 +37090,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.082340 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.753600 0.000000 0.230170 2 2 0 0 -3.309403 0.000000 2.385254 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.129398 0.000000 -0.379120 2 0 2 0 -4.962511 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.338145 0.000000 1.104331 NWChem Property Module @@ -36235,19 +37115,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7580848797 A.U. + Dipole moment 0.7580848798 A.U. DMX 0.0823398741 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7535999137 DMZEFC 0.0000000000 + DMZ -0.7535999138 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7580848797 A.U. + Total dipole 0.7580848798 A.U. - Dipole moment 1.9268741298 Debye(s) + Dipole moment 1.9268741301 Debye(s) DMX 0.2092886660 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9154743972 DMZEFC 0.0000000000 + DMZ -1.9154743975 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9268741298 DEBYE(S) + Total dipole 1.9268741301 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -36265,8 +37145,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -36280,7 +37160,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 20.5s + Forming initial guess at 39.6s Loading old vectors from job with title : @@ -36288,7 +37168,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 20.5s + Starting SCF solution at 39.6s @@ -36303,48 +37183,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8170094571 1.76D-01 6.53D-02 19.2 - 2 -75.8186011038 8.38D-03 3.42D-03 19.2 - 3 -75.8186077253 2.07D-05 8.90D-06 19.3 - 4 -75.8186077253 4.45D-08 2.71D-08 19.3 + 1 -75.8170094569 1.76D-01 6.53D-02 39.3 + 2 -75.8186011037 8.38D-03 3.42D-03 39.3 + 3 -75.8186077252 2.07D-05 8.90D-06 39.4 + 4 -75.8186077252 4.45D-08 2.71D-08 39.5 Final RHF results ------------------ - Total SCF energy = -75.818607725308 - One-electron energy = -127.301893336564 - Two-electron energy = 39.681959257348 - Nuclear repulsion energy = 11.801326353907 + Total SCF energy = -75.818607725192 + One-electron energy = -127.301893337575 + Two-electron energy = 39.681959257770 + Nuclear repulsion energy = 11.801326354614 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5215 - 2 -1.4866 - 3 -0.8351 - 4 -0.6060 - 5 -0.5199 - 6 0.2404 - 7 0.3421 - 8 1.0754 - 9 1.1277 - 10 1.1622 - 11 1.3951 - 12 1.4571 - 13 1.6621 - 14 1.9779 - 15 1.9849 + 1 -20.5215 + 2 -1.4866 + 3 -0.8351 + 4 -0.6060 + 5 -0.5199 + 6 0.2404 + 7 0.3421 + 8 1.0754 + 9 1.1277 + 10 1.1622 + 11 1.3951 + 12 1.4571 + 13 1.6621 + 14 1.9779 + 15 1.9849 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.486560D+00 - MO Center= -8.0D-02, 2.0D-14, -1.1D-01, r^2= 4.3D-01 + MO Center= -8.0D-02, 4.2D-15, -1.1D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471213 1 O s 6 0.306485 1 O s @@ -36352,34 +37232,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.153653 1 O pz Vector 3 Occ=2.000000D+00 E=-8.350532D-01 - MO Center= 1.1D-01, 3.1D-14, -6.4D-02, r^2= 5.8D-01 + MO Center= 1.1D-01, 3.9D-15, -6.4D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.545792 1 O px 16 -0.264763 2 H s 18 0.246778 3 H s 7 0.241302 1 O px Vector 4 Occ=2.000000D+00 E=-6.059531D-01 - MO Center= -1.4D-03, -1.1D-13, 2.5D-01, r^2= 5.7D-01 + MO Center= -1.4D-03, -1.0D-14, 2.5D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.578024 1 O pz 9 0.389285 1 O pz 6 0.349279 1 O s 2 0.173096 1 O s Vector 5 Occ=2.000000D+00 E=-5.199119D-01 - MO Center= -1.2D-02, -7.5D-14, 7.6D-02, r^2= 6.0D-01 + MO Center= -1.2D-02, -6.0D-14, 7.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643094 1 O py 8 0.507199 1 O py Vector 6 Occ=0.000000D+00 E= 2.403964D-01 - MO Center= 2.3D-01, 9.7D-14, -6.5D-01, r^2= 2.5D+00 + MO Center= 2.3D-01, 7.4D-14, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.844421 1 O s 19 -1.285770 3 H s 17 -1.115523 2 H s 9 -0.431750 1 O pz Vector 7 Occ=0.000000D+00 E= 3.421464D-01 - MO Center= -2.1D-01, -1.4D-14, -6.0D-01, r^2= 2.8D+00 + MO Center= -2.1D-01, 1.5D-14, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.187491 2 H s 19 -1.630305 3 H s @@ -36387,7 +37267,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.258169 1 O px Vector 8 Occ=0.000000D+00 E= 1.075364D+00 - MO Center= 3.3D-01, -4.6D-14, 3.5D-01, r^2= 1.1D+00 + MO Center= 3.3D-01, 9.2D-15, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.340576 1 O px 16 0.729110 2 H s @@ -36397,7 +37277,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.154443 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.127721D+00 - MO Center= -1.5D-01, 1.3D-15, 3.1D-01, r^2= 1.2D+00 + MO Center= -1.5D-01, -3.2D-14, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.917747 1 O pz 18 0.810926 3 H s @@ -36407,13 +37287,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.216272 1 O dzz 12 -0.208358 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.162242D+00 - MO Center= -5.0D-03, 7.7D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -5.0D-03, -5.5D-15, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038339 1 O py 4 -0.959920 1 O py Vector 11 Occ=0.000000D+00 E= 1.395147D+00 - MO Center= 2.3D-01, -2.4D-14, -1.2D-01, r^2= 1.1D+00 + MO Center= 2.3D-01, -3.4D-15, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.264016 1 O px 19 -1.109573 3 H s @@ -36423,7 +37303,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.236947 1 O dxx 12 -0.175810 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.457121D+00 - MO Center= 1.0D-01, -2.2D-14, -3.2D-01, r^2= 1.5D+00 + MO Center= 1.0D-01, 7.3D-14, -3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.481822 1 O s 2 -1.578886 1 O s @@ -36433,7 +37313,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.322331 1 O dyy 3 -0.257896 1 O px Vector 13 Occ=0.000000D+00 E= 1.662082D+00 - MO Center= -4.0D-01, -1.8D-14, -1.6D-01, r^2= 7.6D-01 + MO Center= -4.0D-01, -3.2D-14, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.389045 1 O s 17 -1.295174 2 H s @@ -36443,14 +37323,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.367446 1 O pz 19 0.269034 3 H s Vector 14 Occ=0.000000D+00 E= 1.977902D+00 - MO Center= -4.8D-03, 5.5D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -4.8D-03, 1.5D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.997707 1 O dzz 10 -0.528218 1 O dxx 13 -0.442192 1 O dyy 6 -0.248988 1 O s Vector 15 Occ=0.000000D+00 E= 1.984926D+00 - MO Center= -4.1D-03, -2.4D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -4.1D-03, -5.2D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.715046 1 O dxy 14 0.240205 1 O dyz @@ -36462,9 +37342,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.348919765751 0.000000000000 0.424608810026 - 0.000000000000 3.989099475696 0.000000000000 - 0.424608810026 0.000000000000 2.640179709945 + 1.348919765990 0.000000000000 0.424608810129 + 0.000000000000 3.989099475290 0.000000000000 + 0.424608810129 0.000000000000 2.640179709299 Mulliken analysis of the total density -------------------------------------- @@ -36480,17 +37360,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.079941 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.773391 0.000000 0.194759 2 2 0 0 -3.278458 0.000000 2.617821 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.139003 0.000000 -0.398089 2 0 2 0 -5.027635 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.367722 0.000000 1.211191 NWChem Property Module @@ -36505,19 +37385,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7775120140 A.U. + Dipole moment 0.7775120141 A.U. DMX 0.0799412289 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7733914480 DMZEFC 0.0000000000 + DMZ -0.7733914481 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7775120140 A.U. + Total dipole 0.7775120141 A.U. - Dipole moment 1.9762533531 Debye(s) - DMX 0.2031918720 DMXEFC 0.0000000000 + Dipole moment 1.9762533532 Debye(s) + DMX 0.2031918721 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9657798398 DMZEFC 0.0000000000 + DMZ -1.9657798400 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9762533531 DEBYE(S) + Total dipole 1.9762533532 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -36535,8 +37415,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -36550,7 +37430,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 20.7s + Forming initial guess at 39.8s Loading old vectors from job with title : @@ -36558,7 +37438,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 20.7s + Starting SCF solution at 39.8s @@ -36573,62 +37453,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8806209176 1.66D-01 6.82D-02 19.3 - 2 -75.8820835964 8.39D-03 3.48D-03 19.4 - 3 -75.8820904913 2.26D-05 1.03D-05 19.4 - 4 -75.8820904913 5.29D-08 3.29D-08 19.4 + 1 -75.8806209176 1.66D-01 6.82D-02 39.6 + 2 -75.8820835963 8.39D-03 3.48D-03 39.6 + 3 -75.8820904913 2.26D-05 1.03D-05 39.7 + 4 -75.8820904913 5.29D-08 3.29D-08 39.8 Final RHF results ------------------ - Total SCF energy = -75.882090491341 - One-electron energy = -126.476099854009 - Two-electron energy = 39.326783736204 - Nuclear repulsion energy = 11.267225626464 + Total SCF energy = -75.882090491301 + One-electron energy = -126.476099854240 + Two-electron energy = 39.326783736292 + Nuclear repulsion energy = 11.267225626647 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5271 - 2 -1.4586 - 3 -0.8113 - 4 -0.5991 - 5 -0.5152 - 6 0.2357 - 7 0.3377 - 8 1.0697 - 9 1.1259 - 10 1.1641 - 11 1.3592 - 12 1.4506 - 13 1.6063 - 14 1.9838 - 15 1.9918 + 1 -20.5271 + 2 -1.4586 + 3 -0.8113 + 4 -0.5991 + 5 -0.5152 + 6 0.2357 + 7 0.3377 + 8 1.0697 + 9 1.1259 + 10 1.1641 + 11 1.3592 + 12 1.4506 + 13 1.6063 + 14 1.9838 + 15 1.9918 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.458558D+00 - MO Center= -7.9D-02, 2.1D-14, -1.0D-01, r^2= 4.4D-01 + MO Center= -7.9D-02, 3.3D-15, -1.0D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472152 1 O s 6 0.332464 1 O s 16 0.218679 2 H s 1 -0.208527 1 O s Vector 3 Occ=2.000000D+00 E=-8.113221D-01 - MO Center= 1.1D-01, 3.2D-14, -6.8D-02, r^2= 6.1D-01 + MO Center= 1.1D-01, 3.0D-15, -6.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.537569 1 O px 16 -0.260193 2 H s 7 0.254876 1 O px 18 0.240012 3 H s Vector 4 Occ=2.000000D+00 E=-5.991087D-01 - MO Center= 2.9D-03, -1.1D-13, 2.4D-01, r^2= 5.9D-01 + MO Center= 2.9D-03, -1.0D-14, 2.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.573531 1 O pz 9 0.393517 1 O pz @@ -36636,13 +37516,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.152282 3 H s Vector 5 Occ=2.000000D+00 E=-5.151647D-01 - MO Center= -1.2D-02, -7.0D-14, 7.9D-02, r^2= 6.0D-01 + MO Center= -1.2D-02, -5.3D-14, 7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641434 1 O py 8 0.509084 1 O py Vector 6 Occ=0.000000D+00 E= 2.356988D-01 - MO Center= 2.6D-01, 9.2D-14, -6.5D-01, r^2= 2.5D+00 + MO Center= 2.6D-01, 6.7D-14, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.755517 1 O s 19 -1.273633 3 H s @@ -36650,7 +37530,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.152055 1 O pz Vector 7 Occ=0.000000D+00 E= 3.377350D-01 - MO Center= -2.5D-01, -1.3D-14, -6.1D-01, r^2= 2.8D+00 + MO Center= -2.5D-01, 1.6D-14, -6.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.096128 2 H s 19 -1.513278 3 H s @@ -36658,7 +37538,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.267097 1 O px Vector 8 Occ=0.000000D+00 E= 1.069657D+00 - MO Center= 3.2D-01, -4.0D-14, 2.5D-01, r^2= 1.1D+00 + MO Center= 3.2D-01, 9.2D-15, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.281977 1 O px 18 -0.800099 3 H s @@ -36667,23 +37547,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.203827 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.125900D+00 - MO Center= -5.7D-02, -8.0D-15, 3.6D-01, r^2= 1.2D+00 + MO Center= -5.7D-02, -3.7D-14, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.986657 1 O pz 6 0.871533 1 O s 18 0.667739 3 H s 5 -0.643295 1 O pz 2 -0.606049 1 O s 13 -0.257043 1 O dyy - 19 -0.252230 3 H s 15 -0.251034 1 O dzz + 15 -0.251034 1 O dzz 19 -0.252230 3 H s 7 -0.239269 1 O px 12 -0.175554 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.164091D+00 - MO Center= -5.4D-03, 7.7D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -5.4D-03, -6.9D-15, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037375 1 O py 4 -0.961169 1 O py Vector 11 Occ=0.000000D+00 E= 1.359201D+00 - MO Center= 2.1D-01, -1.7D-14, -9.3D-02, r^2= 1.2D+00 + MO Center= 2.1D-01, -4.6D-15, -9.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.290987 1 O px 19 -1.070469 3 H s @@ -36693,7 +37573,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.207999 1 O dxx 13 -0.164433 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.450575D+00 - MO Center= 9.4D-02, -2.3D-14, -3.3D-01, r^2= 1.5D+00 + MO Center= 9.4D-02, 7.6D-14, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.295970 1 O s 2 -1.529261 1 O s @@ -36703,7 +37583,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.299502 1 O dyy 18 -0.283844 3 H s Vector 13 Occ=0.000000D+00 E= 1.606338D+00 - MO Center= -4.4D-01, -1.6D-14, -1.8D-01, r^2= 7.9D-01 + MO Center= -4.4D-01, -2.6D-14, -1.8D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.411832 1 O s 17 -1.344998 2 H s @@ -36713,14 +37593,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.371726 1 O pz 19 0.296618 3 H s Vector 14 Occ=0.000000D+00 E= 1.983788D+00 - MO Center= -4.8D-03, 5.4D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -4.8D-03, 1.5D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003121 1 O dzz 10 -0.541985 1 O dxx 13 -0.420455 1 O dyy 6 -0.270296 1 O s Vector 15 Occ=0.000000D+00 E= 1.991800D+00 - MO Center= -2.9D-03, -2.5D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -2.9D-03, -4.6D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.708370 1 O dxy 14 0.283969 1 O dyz @@ -36732,9 +37612,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.475944261895 0.000000000000 0.444275067877 - 0.000000000000 4.361552121467 0.000000000000 - 0.444275067877 0.000000000000 2.885607859572 + 1.475944262192 0.000000000000 0.444275068001 + 0.000000000000 4.361552121388 0.000000000000 + 0.444275068001 0.000000000000 2.885607859196 Mulliken analysis of the total density -------------------------------------- @@ -36750,17 +37630,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.076770 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.792483 0.000000 0.159349 2 2 0 0 -3.242624 0.000000 2.861344 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.147912 0.000000 -0.417058 2 0 2 0 -5.090735 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.392557 0.000000 1.323475 NWChem Property Module @@ -36775,19 +37655,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7961928050 A.U. + Dipole moment 0.7961928051 A.U. DMX 0.0767700213 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7924830260 DMZEFC 0.0000000000 + DMZ -0.7924830261 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7961928050 A.U. + Total dipole 0.7961928051 A.U. - Dipole moment 2.0237355464 Debye(s) - DMX 0.1951314053 DMXEFC 0.0000000000 + Dipole moment 2.0237355466 Debye(s) + DMX 0.1951314054 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0143061576 DMZEFC 0.0000000000 + DMZ -2.0143061577 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0237355464 DEBYE(S) + Total dipole 2.0237355466 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -36805,8 +37685,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -36820,7 +37700,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 20.8s + Forming initial guess at 40.1s Loading old vectors from job with title : @@ -36828,7 +37708,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 20.8s + Starting SCF solution at 40.1s @@ -36843,62 +37723,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9263058156 1.56D-01 6.62D-02 19.5 - 2 -75.9276428572 8.34D-03 3.53D-03 19.5 - 3 -75.9276499822 2.48D-05 1.12D-05 19.5 - 4 -75.9276499823 6.35D-08 3.97D-08 19.6 + 1 -75.9263058156 1.56D-01 6.62D-02 39.8 + 2 -75.9276428572 8.34D-03 3.53D-03 39.9 + 3 -75.9276499822 2.48D-05 1.12D-05 40.0 + 4 -75.9276499823 6.35D-08 3.97D-08 40.1 Final RHF results ------------------ - Total SCF energy = -75.927649982288 - One-electron energy = -125.700401922621 - Two-electron energy = 38.992896169180 - Nuclear repulsion energy = 10.779855771153 + Total SCF energy = -75.927649982291 + One-electron energy = -125.700401922164 + Two-electron energy = 38.992896168974 + Nuclear repulsion energy = 10.779855770899 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5334 - 2 -1.4323 - 3 -0.7885 - 4 -0.5923 - 5 -0.5109 - 6 0.2303 - 7 0.3326 - 8 1.0584 - 9 1.1268 - 10 1.1655 - 11 1.3261 - 12 1.4446 - 13 1.5522 - 14 1.9909 - 15 1.9993 + 1 -20.5334 + 2 -1.4323 + 3 -0.7885 + 4 -0.5923 + 5 -0.5109 + 6 0.2303 + 7 0.3326 + 8 1.0584 + 9 1.1268 + 10 1.1655 + 11 1.3261 + 12 1.4446 + 13 1.5522 + 14 1.9909 + 15 1.9993 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.432270D+00 - MO Center= -7.7D-02, 2.3D-14, -9.4D-02, r^2= 4.5D-01 + MO Center= -7.7D-02, 2.3D-15, -9.4D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472766 1 O s 6 0.356698 1 O s 1 -0.208094 1 O s 16 0.205701 2 H s Vector 3 Occ=2.000000D+00 E=-7.885197D-01 - MO Center= 1.0D-01, 3.2D-14, -7.1D-02, r^2= 6.4D-01 + MO Center= 1.0D-01, 2.1D-15, -7.1D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.529691 1 O px 7 0.266700 1 O px 16 -0.256577 2 H s 18 0.233302 3 H s Vector 4 Occ=2.000000D+00 E=-5.923037D-01 - MO Center= 8.1D-03, -1.2D-13, 2.2D-01, r^2= 6.2D-01 + MO Center= 8.1D-03, -9.8D-15, 2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.568866 1 O pz 9 0.396807 1 O pz @@ -36906,13 +37786,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.155638 3 H s Vector 5 Occ=2.000000D+00 E=-5.108565D-01 - MO Center= -1.2D-02, -6.4D-14, 8.3D-02, r^2= 6.0D-01 + MO Center= -1.2D-02, -4.6D-14, 8.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640335 1 O py 8 0.510359 1 O py Vector 6 Occ=0.000000D+00 E= 2.303270D-01 - MO Center= 2.9D-01, 8.7D-14, -6.5D-01, r^2= 2.5D+00 + MO Center= 2.9D-01, 6.1D-14, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.666547 1 O s 19 -1.259154 3 H s @@ -36920,7 +37800,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.165148 1 O pz Vector 7 Occ=0.000000D+00 E= 3.325586D-01 - MO Center= -3.0D-01, -1.3D-14, -6.2D-01, r^2= 2.7D+00 + MO Center= -3.0D-01, 1.8D-14, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.011630 2 H s 19 -1.403079 3 H s @@ -36928,7 +37808,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.276272 1 O px Vector 8 Occ=0.000000D+00 E= 1.058366D+00 - MO Center= 3.2D-01, -3.0D-14, 1.4D-01, r^2= 1.2D+00 + MO Center= 3.2D-01, 7.8D-15, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.124319 1 O px 18 -0.933759 3 H s @@ -36938,7 +37818,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.223288 1 O s Vector 9 Occ=0.000000D+00 E= 1.126833D+00 - MO Center= 3.5D-02, -1.8D-14, 4.1D-01, r^2= 1.2D+00 + MO Center= 3.5D-02, -4.1D-14, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.019502 1 O s 9 0.992013 1 O pz @@ -36948,13 +37828,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.260631 2 H s 10 -0.194775 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165485D+00 - MO Center= -5.9D-03, 7.4D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -5.9D-03, -8.7D-15, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036710 1 O py 4 -0.962011 1 O py Vector 11 Occ=0.000000D+00 E= 1.326146D+00 - MO Center= 1.5D-01, -8.8D-15, -6.0D-02, r^2= 1.2D+00 + MO Center= 1.5D-01, -3.9D-15, -6.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.272877 1 O px 19 -0.978657 3 H s @@ -36964,7 +37844,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.198304 1 O dxx 13 -0.155199 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.444634D+00 - MO Center= 1.1D-01, -2.6D-14, -3.3D-01, r^2= 1.4D+00 + MO Center= 1.1D-01, 7.8D-14, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.063995 1 O s 2 -1.465999 1 O s @@ -36974,7 +37854,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.307253 3 H s 5 0.287425 1 O pz Vector 13 Occ=0.000000D+00 E= 1.552154D+00 - MO Center= -4.9D-01, -1.4D-14, -2.0D-01, r^2= 8.5D-01 + MO Center= -4.9D-01, -1.9D-14, -2.0D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.521760 1 O s 17 -1.414742 2 H s @@ -36984,14 +37864,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.366969 1 O pz 19 0.318193 3 H s Vector 14 Occ=0.000000D+00 E= 1.990858D+00 - MO Center= -4.8D-03, 5.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -4.8D-03, 1.5D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006576 1 O dzz 10 -0.550973 1 O dxx 13 -0.405631 1 O dyy 6 -0.275310 1 O s Vector 15 Occ=0.000000D+00 E= 1.999328D+00 - MO Center= -2.0D-03, -2.5D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -2.0D-03, -4.5D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.701867 1 O dxy 14 0.320761 1 O dyz @@ -37003,9 +37883,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.608754600525 0.000000000000 0.463941327215 - 0.000000000000 4.750831750228 0.000000000000 - 0.463941327215 0.000000000000 3.142077149702 + 1.608754600883 0.000000000000 0.463941327360 + 0.000000000000 4.750831750507 0.000000000000 + 0.463941327360 0.000000000000 3.142077149623 Mulliken analysis of the total density -------------------------------------- @@ -37021,17 +37901,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.072924 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.810605 0.000000 0.123938 2 2 0 0 -3.202546 0.000000 3.115822 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.156043 0.000000 -0.436028 2 0 2 0 -5.151945 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.412846 0.000000 1.441180 NWChem Property Module @@ -37046,19 +37926,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8138788973 A.U. - DMX 0.0729238162 DMXEFC 0.0000000000 + Dipole moment 0.8138788974 A.U. + DMX 0.0729238163 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8106053149 DMZEFC 0.0000000000 + DMZ -0.8106053150 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8138788973 A.U. + Total dipole 0.8138788974 A.U. - Dipole moment 2.0686894489 Debye(s) + Dipole moment 2.0686894491 Debye(s) DMX 0.1853552534 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0603687695 DMZEFC 0.0000000000 + DMZ -2.0603687696 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0686894489 DEBYE(S) + Total dipole 2.0686894491 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -37076,8 +37956,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -37091,7 +37971,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 21.0s + Forming initial guess at 40.4s Loading old vectors from job with title : @@ -37099,7 +37979,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 21.0s + Starting SCF solution at 40.4s @@ -37114,62 +37994,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9577961196 1.46D-01 6.26D-02 19.6 - 2 -75.9590146171 8.28D-03 3.58D-03 19.6 - 3 -75.9590219418 2.72D-05 1.25D-05 19.7 - 4 -75.9590219418 7.85D-08 4.83D-08 19.7 + 1 -75.9577961195 1.46D-01 6.26D-02 40.1 + 2 -75.9590146170 8.28D-03 3.58D-03 40.2 + 3 -75.9590219417 2.72D-05 1.25D-05 40.3 + 4 -75.9590219418 7.85D-08 4.83D-08 40.4 Final RHF results ------------------ - Total SCF energy = -75.959021941826 - One-electron energy = -124.970826551837 - Two-electron energy = 38.678517021340 - Nuclear repulsion energy = 10.333287588671 + Total SCF energy = -75.959021941783 + One-electron energy = -124.970826552580 + Two-electron energy = 38.678517021653 + Nuclear repulsion energy = 10.333287589144 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5400 - 2 -1.4078 - 3 -0.7667 - 4 -0.5855 - 5 -0.5070 - 6 0.2243 - 7 0.3266 - 8 1.0435 - 9 1.1289 - 10 1.1665 - 11 1.2944 - 12 1.4388 - 13 1.5034 - 14 1.9987 - 15 2.0073 + 1 -20.5400 + 2 -1.4078 + 3 -0.7667 + 4 -0.5855 + 5 -0.5070 + 6 0.2243 + 7 0.3266 + 8 1.0435 + 9 1.1289 + 10 1.1665 + 11 1.2944 + 12 1.4388 + 13 1.5034 + 14 1.9987 + 15 2.0073 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.407757D+00 - MO Center= -7.5D-02, 2.4D-14, -8.5D-02, r^2= 4.7D-01 + MO Center= -7.5D-02, 1.2D-15, -8.5D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473287 1 O s 6 0.379072 1 O s 1 -0.208076 1 O s 16 0.193519 2 H s Vector 3 Occ=2.000000D+00 E=-7.666687D-01 - MO Center= 9.5D-02, 3.3D-14, -7.4D-02, r^2= 6.7D-01 + MO Center= 9.5D-02, 1.2D-15, -7.4D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.522136 1 O px 7 0.276963 1 O px 16 -0.253738 2 H s 18 0.226583 3 H s Vector 4 Occ=2.000000D+00 E=-5.855321D-01 - MO Center= 1.4D-02, -1.2D-13, 2.1D-01, r^2= 6.4D-01 + MO Center= 1.4D-02, -9.2D-15, 2.1D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.564010 1 O pz 9 0.399204 1 O pz @@ -37177,13 +38057,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.159221 3 H s Vector 5 Occ=2.000000D+00 E=-5.069817D-01 - MO Center= -1.2D-02, -5.9D-14, 8.6D-02, r^2= 6.0D-01 + MO Center= -1.2D-02, -3.9D-14, 8.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639737 1 O py 8 0.511092 1 O py Vector 6 Occ=0.000000D+00 E= 2.242664D-01 - MO Center= 3.2D-01, 8.2D-14, -6.5D-01, r^2= 2.5D+00 + MO Center= 3.2D-01, 5.4D-14, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.577951 1 O s 19 -1.242061 3 H s @@ -37191,7 +38071,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.178395 1 O pz 7 0.155238 1 O px Vector 7 Occ=0.000000D+00 E= 3.266189D-01 - MO Center= -3.4D-01, -1.2D-14, -6.2D-01, r^2= 2.7D+00 + MO Center= -3.4D-01, 1.9D-14, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.932593 2 H s 19 -1.299451 3 H s @@ -37199,7 +38079,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.285566 1 O px Vector 8 Occ=0.000000D+00 E= 1.043537D+00 - MO Center= 3.5D-01, -2.3D-14, 3.4D-02, r^2= 1.2D+00 + MO Center= 3.5D-01, 6.5D-15, 3.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.012102 3 H s 7 -0.934222 1 O px @@ -37208,7 +38088,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.214949 1 O pz 9 -0.196104 1 O pz Vector 9 Occ=0.000000D+00 E= 1.128933D+00 - MO Center= 9.9D-02, -2.2D-14, 4.4D-01, r^2= 1.2D+00 + MO Center= 9.9D-02, -4.7D-14, 4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.164053 1 O s 9 0.959389 1 O pz @@ -37218,13 +38098,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.288154 1 O dzz 10 -0.209269 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.166507D+00 - MO Center= -6.3D-03, 6.1D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -6.3D-03, -1.2D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036318 1 O py 4 -0.962493 1 O py Vector 11 Occ=0.000000D+00 E= 1.294427D+00 - MO Center= 6.1D-02, 4.1D-15, -3.5D-02, r^2= 1.2D+00 + MO Center= 6.1D-02, 1.4D-15, -3.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.198975 1 O px 19 -0.852269 3 H s @@ -37234,7 +38114,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.196926 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.438846D+00 - MO Center= 1.5D-01, -2.5D-14, -3.1D-01, r^2= 1.3D+00 + MO Center= 1.5D-01, 7.7D-14, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.741946 1 O s 2 -1.364378 1 O s @@ -37244,7 +38124,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.362304 1 O px 18 -0.322402 3 H s Vector 13 Occ=0.000000D+00 E= 1.503367D+00 - MO Center= -5.3D-01, -1.4D-14, -2.2D-01, r^2= 9.4D-01 + MO Center= -5.3D-01, -1.0D-14, -2.2D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.808212 1 O s 17 -1.506581 2 H s @@ -37254,14 +38134,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.343114 1 O dyy 12 0.318968 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.998687D+00 - MO Center= -4.7D-03, 5.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -4.7D-03, 1.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008712 1 O dzz 10 -0.557179 1 O dxx 13 -0.395559 1 O dyy 6 -0.269801 1 O s Vector 15 Occ=0.000000D+00 E= 2.007299D+00 - MO Center= -1.2D-03, -2.6D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.2D-03, -4.0D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.695827 1 O dxy 14 0.351380 1 O dyz @@ -37273,9 +38153,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.747350781642 0.000000000000 0.483607588039 - 0.000000000000 5.156938361978 0.000000000000 - 0.483607588039 0.000000000000 3.409587580337 + 1.747350781704 0.000000000000 0.483607588155 + 0.000000000000 5.156938361588 0.000000000000 + 0.483607588155 0.000000000000 3.409587579884 Mulliken analysis of the total density -------------------------------------- @@ -37291,17 +38171,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.068510 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.827528 0.000000 0.088527 2 2 0 0 -3.158919 0.000000 3.381255 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.163327 0.000000 -0.454997 2 0 2 0 -5.211394 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.428859 0.000000 1.564308 NWChem Property Module @@ -37317,18 +38197,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8303587253 A.U. - DMX 0.0685095628 DMXEFC 0.0000000000 + DMX 0.0685095629 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8275276748 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8303587253 A.U. - Dipole moment 2.1105773101 Debye(s) + Dipole moment 2.1105773102 Debye(s) DMX 0.1741352556 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.1033814430 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1105773101 DEBYE(S) + Total dipole 2.1105773102 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -37346,8 +38226,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -37361,7 +38241,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 21.1s + Forming initial guess at 40.7s Loading old vectors from job with title : @@ -37369,7 +38249,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 21.1s + Starting SCF solution at 40.7s @@ -37384,62 +38264,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9780431427 1.36D-01 5.74D-02 19.7 - 2 -75.9791523166 8.20D-03 3.62D-03 19.8 - 3 -75.9791598058 3.02D-05 1.38D-05 19.8 - 4 -75.9791598059 9.69D-08 5.78D-08 19.9 + 1 -75.9780431427 1.36D-01 5.74D-02 40.4 + 2 -75.9791523166 8.20D-03 3.62D-03 40.5 + 3 -75.9791598058 3.02D-05 1.38D-05 40.6 + 4 -75.9791598059 9.69D-08 5.78D-08 40.7 Final RHF results ------------------ - Total SCF energy = -75.979159805912 - One-electron energy = -124.283688271580 - Two-electron energy = 38.381966711595 - Nuclear repulsion energy = 9.922561754072 + Total SCF energy = -75.979159805897 + One-electron energy = -124.283688271686 + Two-electron energy = 38.381966711636 + Nuclear repulsion energy = 9.922561754153 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5467 - 2 -1.3850 - 3 -0.7458 - 4 -0.5788 - 5 -0.5035 - 6 0.2175 - 7 0.3199 - 8 1.0271 - 9 1.1309 - 10 1.1672 - 11 1.2623 - 12 1.4316 - 13 1.4645 - 14 2.0069 - 15 2.0155 + 1 -20.5467 + 2 -1.3850 + 3 -0.7458 + 4 -0.5788 + 5 -0.5035 + 6 0.2175 + 7 0.3199 + 8 1.0271 + 9 1.1309 + 10 1.1672 + 11 1.2623 + 12 1.4316 + 13 1.4645 + 14 2.0069 + 15 2.0155 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.385039D+00 - MO Center= -7.3D-02, 2.5D-14, -7.6D-02, r^2= 4.8D-01 + MO Center= -7.3D-02, -3.2D-17, -7.6D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473888 1 O s 6 0.399550 1 O s 1 -0.208395 1 O s 16 0.182074 2 H s Vector 3 Occ=2.000000D+00 E=-7.457829D-01 - MO Center= 8.7D-02, 3.3D-14, -7.7D-02, r^2= 7.0D-01 + MO Center= 8.7D-02, 2.1D-16, -7.7D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514882 1 O px 7 0.285843 1 O px 16 -0.251511 2 H s 18 0.219801 3 H s Vector 4 Occ=2.000000D+00 E=-5.787912D-01 - MO Center= 2.1D-02, -1.2D-13, 1.9D-01, r^2= 6.7D-01 + MO Center= 2.1D-02, -8.4D-15, 1.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.558948 1 O pz 9 0.400773 1 O pz @@ -37447,13 +38327,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.162977 3 H s Vector 5 Occ=2.000000D+00 E=-5.035375D-01 - MO Center= -1.2D-02, -5.4D-14, 9.0D-02, r^2= 6.0D-01 + MO Center= -1.2D-02, -3.3D-14, 9.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639583 1 O py 8 0.511342 1 O py Vector 6 Occ=0.000000D+00 E= 2.175215D-01 - MO Center= 3.5D-01, 7.7D-14, -6.4D-01, r^2= 2.5D+00 + MO Center= 3.5D-01, 4.8D-14, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.490253 1 O s 19 -1.222217 3 H s @@ -37461,7 +38341,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.191669 1 O pz 7 0.164129 1 O px Vector 7 Occ=0.000000D+00 E= 3.199248D-01 - MO Center= -3.8D-01, -1.1D-14, -6.2D-01, r^2= 2.6D+00 + MO Center= -3.8D-01, 2.0D-14, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.857823 2 H s 19 -1.202307 3 H s @@ -37469,7 +38349,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.294861 1 O px Vector 8 Occ=0.000000D+00 E= 1.027066D+00 - MO Center= 4.1D-01, -2.0D-14, -6.3D-02, r^2= 1.3D+00 + MO Center= 4.1D-01, 5.6D-15, -6.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.058412 3 H s 7 -0.750251 1 O px @@ -37478,7 +38358,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.188413 1 O pz Vector 9 Occ=0.000000D+00 E= 1.130876D+00 - MO Center= 1.4D-01, -2.1D-14, 4.5D-01, r^2= 1.2D+00 + MO Center= 1.4D-01, -5.4D-14, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.302827 1 O s 9 0.910897 1 O pz @@ -37488,13 +38368,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.300041 1 O dzz 7 0.296478 1 O px Vector 10 Occ=0.000000D+00 E= 1.167226D+00 - MO Center= -6.7D-03, 3.4D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -6.7D-03, -2.8D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036171 1 O py 4 -0.962658 1 O py Vector 11 Occ=0.000000D+00 E= 1.262279D+00 - MO Center= -5.2D-02, 2.9D-14, -2.3D-02, r^2= 1.1D+00 + MO Center= -5.2D-02, 2.0D-14, -2.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.066460 1 O px 16 0.882125 2 H s @@ -37504,7 +38384,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.199714 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.431570D+00 - MO Center= 2.0D-01, -1.7D-14, -2.5D-01, r^2= 1.2D+00 + MO Center= 2.0D-01, 6.4D-14, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.047548 1 O s 2 -1.106952 1 O s @@ -37514,7 +38394,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.317426 3 H s 15 -0.312165 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.464475D+00 - MO Center= -5.6D-01, -2.0D-14, -2.6D-01, r^2= 1.1D+00 + MO Center= -5.6D-01, 1.1D-14, -2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.550344 1 O s 17 -1.616629 2 H s @@ -37524,14 +38404,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.343542 1 O dyy 15 -0.284031 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.006930D+00 - MO Center= -4.6D-03, 5.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -4.6D-03, 1.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009901 1 O dzz 10 -0.561893 1 O dxx 13 -0.388636 1 O dyy 6 -0.257849 1 O s Vector 15 Occ=0.000000D+00 E= 2.015514D+00 - MO Center= -7.1D-04, -2.6D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -7.1D-04, -4.2D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.690412 1 O dxy 14 0.376632 1 O dyz @@ -37543,9 +38423,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.891732805244 0.000000000000 0.503273850350 - 0.000000000000 5.579871956719 0.000000000000 - 0.503273850350 0.000000000000 3.688139151475 + 1.891732805361 0.000000000000 0.503273850487 + 0.000000000000 5.579871956704 0.000000000000 + 0.503273850487 0.000000000000 3.688139151343 Mulliken analysis of the total density -------------------------------------- @@ -37561,17 +38441,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.063630 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.843063 0.000000 0.053116 2 2 0 0 -3.112443 0.000000 3.657644 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.169699 0.000000 -0.473966 2 0 2 0 -5.269199 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.440923 0.000000 1.692858 NWChem Property Module @@ -37596,7 +38476,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 2.1489636808 Debye(s) DMX 0.1617314542 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1428690669 DMZEFC 0.0000000000 + DMZ -2.1428690670 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1489636808 DEBYE(S) @@ -37616,8 +38496,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -37631,7 +38511,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 21.2s + Forming initial guess at 41.0s Loading old vectors from job with title : @@ -37639,7 +38519,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 21.2s + Starting SCF solution at 41.0s @@ -37654,62 +38534,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9893918224 1.27D-01 4.74D-02 19.9 - 2 -75.9904016704 8.09D-03 3.65D-03 19.9 - 3 -75.9904092755 3.44D-05 1.51D-05 20.0 - 4 -75.9904092756 2.58D-08 1.01D-08 20.0 + 1 -75.9893918224 1.27D-01 4.74D-02 40.7 + 2 -75.9904016704 8.09D-03 3.65D-03 40.8 + 3 -75.9904092755 3.44D-05 1.51D-05 40.9 + 4 -75.9904092756 2.58D-08 1.01D-08 41.0 Final RHF results ------------------ - Total SCF energy = -75.990409275591 - One-electron energy = -123.635593250539 - Two-electron energy = 38.101686947883 - Nuclear repulsion energy = 9.543497027065 + Total SCF energy = -75.990409275586 + One-electron energy = -123.635593250077 + Two-electron energy = 38.101686947681 + Nuclear repulsion energy = 9.543497026810 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5535 - 2 -1.3641 - 3 -0.7259 - 4 -0.5721 - 5 -0.5005 - 6 0.2101 - 7 0.3125 - 8 1.0103 - 9 1.1317 - 10 1.1677 - 11 1.2289 - 12 1.4168 - 13 1.4429 - 14 2.0153 - 15 2.0238 + 1 -20.5535 + 2 -1.3641 + 3 -0.7259 + 4 -0.5721 + 5 -0.5005 + 6 0.2101 + 7 0.3125 + 8 1.0103 + 9 1.1317 + 10 1.1677 + 11 1.2289 + 12 1.4168 + 13 1.4429 + 14 2.0153 + 15 2.0238 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.364105D+00 - MO Center= -7.0D-02, 2.6D-14, -6.6D-02, r^2= 4.9D-01 + MO Center= -7.0D-02, -1.3D-15, -6.6D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474686 1 O s 6 0.418151 1 O s 1 -0.208985 1 O s 16 0.171291 2 H s Vector 3 Occ=2.000000D+00 E=-7.258673D-01 - MO Center= 7.8D-02, 3.3D-14, -8.0D-02, r^2= 7.4D-01 + MO Center= 7.8D-02, -8.3D-16, -8.0D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507900 1 O px 7 0.293492 1 O px 16 -0.249757 2 H s 18 0.212915 3 H s Vector 4 Occ=2.000000D+00 E=-5.720800D-01 - MO Center= 3.0D-02, -1.3D-13, 1.7D-01, r^2= 6.9D-01 + MO Center= 3.0D-02, -7.5D-15, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.553667 1 O pz 9 0.401582 1 O pz @@ -37717,13 +38597,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.161468 1 O s Vector 5 Occ=2.000000D+00 E=-5.005206D-01 - MO Center= -1.2D-02, -4.8D-14, 9.3D-02, r^2= 6.0D-01 + MO Center= -1.2D-02, -2.6D-14, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639819 1 O py 8 0.511168 1 O py Vector 6 Occ=0.000000D+00 E= 2.101172D-01 - MO Center= 3.8D-01, 7.1D-14, -6.4D-01, r^2= 2.4D+00 + MO Center= 3.8D-01, 4.2D-14, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.404018 1 O s 19 -1.199641 3 H s @@ -37731,7 +38611,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.204844 1 O pz 7 0.172201 1 O px Vector 7 Occ=0.000000D+00 E= 3.124918D-01 - MO Center= -4.1D-01, -1.0D-14, -6.2D-01, r^2= 2.6D+00 + MO Center= -4.1D-01, 2.0D-14, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.786342 2 H s 19 -1.111660 3 H s @@ -37739,7 +38619,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.304057 1 O px Vector 8 Occ=0.000000D+00 E= 1.010298D+00 - MO Center= 4.8D-01, -1.8D-14, -1.5D-01, r^2= 1.3D+00 + MO Center= 4.8D-01, 5.1D-15, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.087079 3 H s 19 -0.753008 3 H s @@ -37748,7 +38628,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.176701 1 O pz 2 -0.157663 1 O s Vector 9 Occ=0.000000D+00 E= 1.131733D+00 - MO Center= 1.6D-01, -5.5D-15, 4.4D-01, r^2= 1.3D+00 + MO Center= 1.6D-01, -5.2D-14, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.426954 1 O s 9 0.853406 1 O pz @@ -37758,13 +38638,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.309794 1 O dzz 18 0.294468 3 H s Vector 10 Occ=0.000000D+00 E= 1.167698D+00 - MO Center= -7.1D-03, -3.7D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -7.1D-03, -7.6D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036242 1 O py 4 -0.962546 1 O py Vector 11 Occ=0.000000D+00 E= 1.228857D+00 - MO Center= -1.8D-01, 8.7D-14, -1.6D-02, r^2= 1.1D+00 + MO Center= -1.8D-01, 6.3D-14, -1.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.945917 2 H s 7 0.887697 1 O px @@ -37774,7 +38654,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.163694 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.416788D+00 - MO Center= 5.7D-02, -3.7D-15, -8.7D-02, r^2= 1.2D+00 + MO Center= 5.7D-02, 1.9D-14, -8.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.294168 1 O s 7 1.154245 1 O px @@ -37784,7 +38664,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.353825 1 O dxx 18 -0.220700 3 H s Vector 13 Occ=0.000000D+00 E= 1.442946D+00 - MO Center= -3.8D-01, -3.4D-14, -3.7D-01, r^2= 1.3D+00 + MO Center= -3.8D-01, 6.1D-14, -3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.565918 1 O s 17 -1.484410 2 H s @@ -37794,14 +38674,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.390131 1 O dzz 13 -0.344974 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.015312D+00 - MO Center= -4.5D-03, 5.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -4.5D-03, 1.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010374 1 O dzz 10 -0.565926 1 O dxx 13 -0.383710 1 O dyy 6 -0.242254 1 O s Vector 15 Occ=0.000000D+00 E= 2.023791D+00 - MO Center= -3.4D-04, -2.7D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -3.4D-04, -4.2D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.685691 1 O dxy 14 0.397270 1 O dyz @@ -37813,9 +38693,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.041900671332 0.000000000000 0.522940114148 - 0.000000000000 6.019632534450 0.000000000000 - 0.522940114148 0.000000000000 3.977731863117 + 2.041900671508 0.000000000000 0.522940114307 + 0.000000000000 6.019632534841 0.000000000000 + 0.522940114307 0.000000000000 3.977731863333 Mulliken analysis of the total density -------------------------------------- @@ -37831,17 +38711,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.058376 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.857069 0.000000 0.017705 2 2 0 0 -3.063785 0.000000 3.944988 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.175096 0.000000 -0.492935 2 0 2 0 -5.325459 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.449392 0.000000 1.826830 NWChem Property Module @@ -37857,18 +38737,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8590542903 A.U. - DMX 0.0583763399 DMXEFC 0.0000000000 + DMX 0.0583763400 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8570685367 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8590542903 A.U. - Dipole moment 2.1835147123 Debye(s) + Dipole moment 2.1835147124 Debye(s) DMX 0.1483789774 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.1784673920 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1835147123 DEBYE(S) + Total dipole 2.1835147124 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -37886,8 +38766,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -37901,7 +38781,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 21.4s + Forming initial guess at 41.3s Loading old vectors from job with title : @@ -37909,7 +38789,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 21.4s + Starting SCF solution at 41.3s @@ -37924,62 +38804,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9937117428 1.19D-01 4.69D-02 20.0 - 2 -75.9946320700 7.96D-03 3.66D-03 20.1 - 3 -75.9946397675 3.70D-05 1.80D-05 20.1 - 4 -75.9946397676 3.03D-08 1.17D-08 20.1 + 1 -75.9937117428 1.19D-01 4.69D-02 41.0 + 2 -75.9946320700 7.96D-03 3.66D-03 41.1 + 3 -75.9946397675 3.70D-05 1.80D-05 41.2 + 4 -75.9946397676 3.03D-08 1.17D-08 41.3 Final RHF results ------------------ - Total SCF energy = -75.994639767629 - One-electron energy = -123.023434582168 - Two-electron energy = 37.836252325124 - Nuclear repulsion energy = 9.192542489415 + Total SCF energy = -75.994639767619 + One-electron energy = -123.023434582723 + Two-electron energy = 37.836252325366 + Nuclear repulsion energy = 9.192542489738 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5603 - 2 -1.3449 - 3 -0.7069 - 4 -0.5654 - 5 -0.4979 - 6 0.2021 - 7 0.3043 - 8 0.9941 - 9 1.1303 - 10 1.1680 - 11 1.1954 - 12 1.3974 - 13 1.4355 - 14 2.0236 - 15 2.0320 + 1 -20.5603 + 2 -1.3449 + 3 -0.7069 + 4 -0.5654 + 5 -0.4979 + 6 0.2021 + 7 0.3043 + 8 0.9941 + 9 1.1303 + 10 1.1680 + 11 1.1954 + 12 1.3974 + 13 1.4355 + 14 2.0236 + 15 2.0320 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.344918D+00 - MO Center= -6.8D-02, 2.8D-14, -5.6D-02, r^2= 5.0D-01 + MO Center= -6.8D-02, -2.4D-15, -5.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475753 1 O s 6 0.434931 1 O s 1 -0.209788 1 O s 16 0.161100 2 H s Vector 3 Occ=2.000000D+00 E=-7.069182D-01 - MO Center= 6.7D-02, 3.3D-14, -8.3D-02, r^2= 7.7D-01 + MO Center= 6.7D-02, -1.9D-15, -8.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501157 1 O px 7 0.300040 1 O px 16 -0.248360 2 H s 18 0.205899 3 H s Vector 4 Occ=2.000000D+00 E=-5.653983D-01 - MO Center= 3.9D-02, -1.3D-13, 1.5D-01, r^2= 7.2D-01 + MO Center= 3.9D-02, -6.6D-15, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.548154 1 O pz 9 0.401697 1 O pz @@ -37987,13 +38867,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.159047 1 O s Vector 5 Occ=2.000000D+00 E=-4.979253D-01 - MO Center= -1.2D-02, -4.3D-14, 9.6D-02, r^2= 6.0D-01 + MO Center= -1.2D-02, -1.9D-14, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640396 1 O py 8 0.510621 1 O py Vector 6 Occ=0.000000D+00 E= 2.020973D-01 - MO Center= 4.1D-01, 6.5D-14, -6.3D-01, r^2= 2.4D+00 + MO Center= 4.1D-01, 3.6D-14, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.319809 1 O s 19 -1.174505 3 H s @@ -38001,7 +38881,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.217801 1 O pz 7 0.179214 1 O px Vector 7 Occ=0.000000D+00 E= 3.043422D-01 - MO Center= -4.5D-01, -9.3D-15, -6.2D-01, r^2= 2.5D+00 + MO Center= -4.5D-01, 2.1D-14, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.717404 2 H s 19 -1.027560 3 H s @@ -38009,7 +38889,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.313067 1 O px Vector 8 Occ=0.000000D+00 E= 9.941419D-01 - MO Center= 5.6D-01, -1.6D-14, -2.3D-01, r^2= 1.3D+00 + MO Center= 5.6D-01, 5.0D-15, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.105811 3 H s 19 -0.869776 3 H s @@ -38019,7 +38899,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.151087 2 H s Vector 9 Occ=0.000000D+00 E= 1.130299D+00 - MO Center= 1.6D-01, 2.1D-14, 3.6D-01, r^2= 1.4D+00 + MO Center= 1.6D-01, -3.4D-14, 3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.507946 1 O s 2 -0.867965 1 O s @@ -38029,13 +38909,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.313186 1 O dzz 17 -0.281215 2 H s Vector 10 Occ=0.000000D+00 E= 1.167967D+00 - MO Center= -7.4D-03, -2.7D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -7.4D-03, -2.6D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036505 1 O py 4 -0.962195 1 O py Vector 11 Occ=0.000000D+00 E= 1.195359D+00 - MO Center= -2.9D-01, 2.9D-13, 2.9D-02, r^2= 1.0D+00 + MO Center= -2.9D-01, 2.3D-13, 2.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.941972 2 H s 7 0.677359 1 O px @@ -38045,7 +38925,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.184719 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.397353D+00 - MO Center= -9.7D-02, 6.7D-17, -5.1D-05, r^2= 1.3D+00 + MO Center= -9.7D-02, 2.1D-15, -5.1D-05, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.378514 1 O px 3 -1.003061 1 O px @@ -38054,7 +38934,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.208038 1 O s 10 -0.162761 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.435506D+00 - MO Center= -1.7D-01, -3.8D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= -1.7D-01, 8.1D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.608148 1 O s 2 -1.445948 1 O s @@ -38064,14 +38944,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.342114 1 O px 18 -0.323987 3 H s Vector 14 Occ=0.000000D+00 E= 2.023618D+00 - MO Center= -4.4D-03, 5.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -4.4D-03, 1.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010291 1 O dzz 10 -0.569778 1 O dxx 13 -0.379965 1 O dyy 6 -0.224902 1 O s Vector 15 Occ=0.000000D+00 E= 2.031973D+00 - MO Center= -1.2D-04, -2.7D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.2D-04, -4.3D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.681675 1 O dxy 14 0.413974 1 O dyz @@ -38079,13 +38959,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.197854379907 0.000000000000 0.542606379432 - 0.000000000000 6.476220095170 0.000000000000 - 0.542606379432 0.000000000000 4.278365715263 + 2.197854379740 0.000000000000 0.542606379562 + 0.000000000000 6.476220094811 0.000000000000 + 0.542606379562 0.000000000000 4.278365715071 Mulliken analysis of the total density -------------------------------------- @@ -38101,17 +38981,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.052833 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.869443 0.000000 -0.017705 2 2 0 0 -3.013561 0.000000 4.243288 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.179460 0.000000 -0.511905 2 0 2 0 -5.380254 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.454632 0.000000 1.966225 NWChem Property Module @@ -38124,19 +39004,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8710463753 A.U. - DMX 0.0528325246 DMXEFC 0.0000000000 + DMX 0.0528325247 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8694426446 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8710463753 A.U. Dipole moment 2.2139957825 Debye(s) - DMX 0.1342878979 DMXEFC 0.0000000000 + DMX 0.1342878980 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2099194749 DMZEFC 0.0000000000 + DMZ -2.2099194748 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2139957825 DEBYE(S) @@ -38156,8 +39036,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -38171,7 +39051,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 21.6s + Forming initial guess at 41.6s Loading old vectors from job with title : @@ -38179,7 +39059,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 21.6s + Starting SCF solution at 41.6s @@ -38194,62 +39074,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9924970656 1.11D-01 4.78D-02 20.2 - 2 -75.9933370213 7.83D-03 3.66D-03 20.2 - 3 -75.9933447346 4.18D-05 2.05D-05 20.2 - 4 -75.9933447348 3.80D-08 1.53D-08 20.3 + 1 -75.9924970655 1.11D-01 4.78D-02 41.3 + 2 -75.9933370213 7.83D-03 3.66D-03 41.4 + 3 -75.9933447346 4.18D-05 2.05D-05 41.5 + 4 -75.9933447348 3.80D-08 1.53D-08 41.6 Final RHF results ------------------ - Total SCF energy = -75.993344734790 - One-electron energy = -122.444381510865 - Two-electron energy = 37.584374377583 - Nuclear repulsion energy = 8.866662398493 + Total SCF energy = -75.993344734782 + One-electron energy = -122.444381510890 + Two-electron energy = 37.584374377598 + Nuclear repulsion energy = 8.866662398509 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5670 - 2 -1.3274 - 3 -0.6889 - 4 -0.5587 - 5 -0.4957 - 6 0.1935 - 7 0.2955 - 8 0.9792 - 9 1.1231 - 10 1.1665 - 11 1.1681 - 12 1.3820 - 13 1.4316 - 14 2.0317 - 15 2.0399 + 1 -20.5670 + 2 -1.3274 + 3 -0.6889 + 4 -0.5587 + 5 -0.4957 + 6 0.1935 + 7 0.2955 + 8 0.9792 + 9 1.1231 + 10 1.1665 + 11 1.1681 + 12 1.3820 + 13 1.4316 + 14 2.0317 + 15 2.0399 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.327426D+00 - MO Center= -6.5D-02, 2.6D-14, -4.5D-02, r^2= 5.1D-01 + MO Center= -6.5D-02, -5.8D-15, -4.5D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477125 1 O s 6 0.449971 1 O s 1 -0.210753 1 O s 16 0.151436 2 H s Vector 3 Occ=2.000000D+00 E=-6.889238D-01 - MO Center= 5.4D-02, 3.3D-14, -8.6D-02, r^2= 8.0D-01 + MO Center= 5.4D-02, -3.1D-15, -8.6D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494618 1 O px 7 0.305591 1 O px 16 -0.247231 2 H s 18 0.198734 3 H s Vector 4 Occ=2.000000D+00 E=-5.587464D-01 - MO Center= 5.0D-02, -1.3D-13, 1.3D-01, r^2= 7.5D-01 + MO Center= 5.0D-02, -2.9D-15, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.542398 1 O pz 9 0.401177 1 O pz @@ -38257,13 +39137,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.156485 1 O s Vector 5 Occ=2.000000D+00 E=-4.957426D-01 - MO Center= -1.2D-02, -4.2D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -1.2D-02, -1.6D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641267 1 O py 8 0.509752 1 O py Vector 6 Occ=0.000000D+00 E= 1.935224D-01 - MO Center= 4.3D-01, 6.0D-14, -6.3D-01, r^2= 2.4D+00 + MO Center= 4.3D-01, 3.1D-14, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.238147 1 O s 19 -1.147123 3 H s @@ -38271,7 +39151,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.230434 1 O pz 7 0.185000 1 O px Vector 7 Occ=0.000000D+00 E= 2.955059D-01 - MO Center= -4.8D-01, -7.7D-15, -6.2D-01, r^2= 2.5D+00 + MO Center= -4.8D-01, 2.1D-14, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.650477 2 H s 19 -0.950026 3 H s @@ -38279,7 +39159,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.321820 1 O px Vector 8 Occ=0.000000D+00 E= 9.791883D-01 - MO Center= 6.3D-01, -1.4D-14, -3.1D-01, r^2= 1.3D+00 + MO Center= 6.3D-01, 4.7D-15, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.118962 3 H s 19 -0.965171 3 H s @@ -38289,7 +39169,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.173487 1 O pz 3 -0.153595 1 O px Vector 9 Occ=0.000000D+00 E= 1.123103D+00 - MO Center= 7.3D-02, 4.5D-14, 1.3D-01, r^2= 1.6D+00 + MO Center= 7.3D-02, 3.6D-15, 1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.418719 1 O s 16 0.849721 2 H s @@ -38299,7 +39179,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.310019 1 O pz 18 0.295431 3 H s Vector 10 Occ=0.000000D+00 E= 1.166486D+00 - MO Center= -3.1D-01, -5.8D-12, 2.3D-01, r^2= 9.9D-01 + MO Center= -3.1D-01, -5.7D-12, 2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.003587 1 O s 16 -0.771967 2 H s @@ -38309,13 +39189,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.172173 2 H s 12 -0.170327 1 O dxz Vector 11 Occ=0.000000D+00 E= 1.168070D+00 - MO Center= -7.6D-03, 5.8D-12, 1.1D-01, r^2= 1.1D+00 + MO Center= -7.6D-03, 5.7D-12, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036935 1 O py 4 -0.961637 1 O py Vector 12 Occ=0.000000D+00 E= 1.382025D+00 - MO Center= -1.3D-01, 6.0D-16, 5.8D-02, r^2= 1.3D+00 + MO Center= -1.3D-01, 2.7D-17, 5.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.454207 1 O px 3 -1.017560 1 O px @@ -38323,7 +39203,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.263242 2 H s 6 -0.161842 1 O s Vector 13 Occ=0.000000D+00 E= 1.431642D+00 - MO Center= -9.7D-02, -4.2D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= -9.7D-02, 8.3D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.432347 1 O s 2 -1.389855 1 O s @@ -38333,14 +39213,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.346447 3 H s 13 -0.279716 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.031683D+00 - MO Center= -4.3D-03, 4.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -4.3D-03, 1.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009766 1 O dzz 10 -0.573755 1 O dxx 13 -0.376818 1 O dyy 6 -0.207033 1 O s Vector 15 Occ=0.000000D+00 E= 2.039929D+00 - MO Center= -1.7D-05, -2.7D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.7D-05, -4.3D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.678335 1 O dxy 14 0.427339 1 O dyz @@ -38352,9 +39232,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.359593930968 0.000000000000 0.562272646204 - 0.000000000000 6.949634638880 0.000000000000 - 0.562272646204 0.000000000000 4.590040707913 + 2.359593930853 0.000000000000 0.562272646355 + 0.000000000000 6.949634638946 0.000000000000 + 0.562272646355 0.000000000000 4.590040708093 Mulliken analysis of the total density -------------------------------------- @@ -38370,17 +39250,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.047073 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.880124 0.000000 -0.053116 2 2 0 0 -2.962320 0.000000 4.552543 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.182743 0.000000 -0.530874 2 0 2 0 -5.433644 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.457003 0.000000 2.111042 NWChem Property Module @@ -38402,12 +39282,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8813820965 A.U. - Dipole moment 2.2402667638 Debye(s) - DMX 0.1196476674 DMXEFC 0.0000000000 + Dipole moment 2.2402667637 Debye(s) + DMX 0.1196476675 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2370694242 DMZEFC 0.0000000000 + DMZ -2.2370694241 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2402667638 DEBYE(S) + Total dipole 2.2402667637 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -38425,8 +39305,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -38440,7 +39320,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 21.7s + Forming initial guess at 41.9s Loading old vectors from job with title : @@ -38448,7 +39328,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 21.7s + Starting SCF solution at 41.9s @@ -38463,62 +39343,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9869438785 1.04D-01 4.44D-02 20.3 - 2 -75.9877114830 7.69D-03 3.65D-03 20.4 - 3 -75.9877192942 4.58D-05 2.16D-05 20.4 - 4 -75.9877192944 4.62D-08 1.74D-08 20.4 + 1 -75.9869438785 1.04D-01 4.44D-02 41.6 + 2 -75.9877114830 7.69D-03 3.65D-03 41.7 + 3 -75.9877192942 4.58D-05 2.16D-05 41.7 + 4 -75.9877192944 4.62D-08 1.74D-08 41.9 Final RHF results ------------------ - Total SCF energy = -75.987719294417 - One-electron energy = -121.895865455144 - Two-electron energy = 37.344900642349 - Nuclear repulsion energy = 8.563245518377 + Total SCF energy = -75.987719294403 + One-electron energy = -121.895865454693 + Two-electron energy = 37.344900642161 + Nuclear repulsion energy = 8.563245518129 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5735 - 2 -1.3116 - 3 -0.6719 - 4 -0.5521 - 5 -0.4940 - 6 0.1845 - 7 0.2860 - 8 0.9658 - 9 1.1036 - 10 1.1503 - 11 1.1680 - 12 1.3714 - 13 1.4287 - 14 2.0394 - 15 2.0476 + 1 -20.5735 + 2 -1.3116 + 3 -0.6719 + 4 -0.5521 + 5 -0.4940 + 6 0.1845 + 7 0.2860 + 8 0.9658 + 9 1.1036 + 10 1.1503 + 11 1.1680 + 12 1.3714 + 13 1.4287 + 14 2.0394 + 15 2.0476 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.311560D+00 - MO Center= -6.2D-02, 2.7D-14, -3.4D-02, r^2= 5.1D-01 + MO Center= -6.2D-02, -7.7D-15, -3.4D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478810 1 O s 6 0.463365 1 O s 1 -0.211837 1 O s Vector 3 Occ=2.000000D+00 E=-6.718644D-01 - MO Center= 4.0D-02, 3.3D-14, -8.9D-02, r^2= 8.3D-01 + MO Center= 4.0D-02, -4.3D-15, -8.9D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488249 1 O px 7 0.310232 1 O px 16 -0.246296 2 H s 18 0.191413 3 H s Vector 4 Occ=2.000000D+00 E=-5.521250D-01 - MO Center= 6.2D-02, -1.3D-13, 1.1D-01, r^2= 7.9D-01 + MO Center= 6.2D-02, -1.2D-15, 1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.536392 1 O pz 9 0.400071 1 O pz @@ -38526,13 +39406,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.153762 1 O s Vector 5 Occ=2.000000D+00 E=-4.939596D-01 - MO Center= -1.2D-02, -3.7D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -1.2D-02, -1.0D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642389 1 O py 8 0.508606 1 O py Vector 6 Occ=0.000000D+00 E= 1.844666D-01 - MO Center= 4.5D-01, 5.5D-14, -6.2D-01, r^2= 2.3D+00 + MO Center= 4.5D-01, 2.7D-14, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.159478 1 O s 19 -1.117915 3 H s @@ -38540,7 +39420,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.242653 1 O pz 7 0.189470 1 O px Vector 7 Occ=0.000000D+00 E= 2.860211D-01 - MO Center= -5.0D-01, -6.6D-15, -6.1D-01, r^2= 2.4D+00 + MO Center= -5.0D-01, 2.1D-14, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.585239 2 H s 19 -0.879011 3 H s @@ -38548,17 +39428,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.330258 1 O px Vector 8 Occ=0.000000D+00 E= 9.657921D-01 - MO Center= 7.1D-01, -1.3D-14, -3.7D-01, r^2= 1.3D+00 + MO Center= 7.1D-01, 4.6D-15, -3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.129140 3 H s 19 -1.043412 3 H s 6 0.473653 1 O s 16 -0.316436 2 H s 12 -0.290097 1 O dxz 17 0.226409 2 H s - 7 -0.208391 1 O px 2 -0.207997 1 O s + 2 -0.207997 1 O s 7 -0.208391 1 O px 5 0.176659 1 O pz 3 -0.169443 1 O px Vector 9 Occ=0.000000D+00 E= 1.103574D+00 - MO Center= -2.0D-01, -6.8D-15, -1.9D-01, r^2= 1.5D+00 + MO Center= -2.0D-01, -5.8D-15, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.092775 2 H s 6 1.032750 1 O s @@ -38568,7 +39448,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.294266 3 H s 15 -0.198483 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.150290D+00 - MO Center= -1.4D-01, -4.3D-13, 5.1D-01, r^2= 9.8D-01 + MO Center= -1.4D-01, -5.7D-13, 5.1D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.525233 1 O s 5 -0.803454 1 O pz @@ -38577,13 +39457,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.279143 1 O dzz 13 -0.213082 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.168034D+00 - MO Center= -7.9D-03, 4.9D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -7.9D-03, 5.2D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037507 1 O py 4 -0.960903 1 O py Vector 12 Occ=0.000000D+00 E= 1.371361D+00 - MO Center= -1.3D-01, 5.5D-16, 1.1D-01, r^2= 1.3D+00 + MO Center= -1.3D-01, -7.3D-16, 1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.481725 1 O px 3 -1.015212 1 O px @@ -38591,7 +39471,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.307448 1 O s 16 -0.160207 2 H s Vector 13 Occ=0.000000D+00 E= 1.428749D+00 - MO Center= -6.1D-02, -4.2D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= -6.1D-02, 8.4D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.246390 1 O s 2 -1.333800 1 O s @@ -38601,14 +39481,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.359139 3 H s 16 -0.283162 2 H s Vector 14 Occ=0.000000D+00 E= 2.039385D+00 - MO Center= -4.2D-03, 4.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -4.2D-03, 1.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008886 1 O dzz 10 -0.578043 1 O dxx 13 -0.373852 1 O dyy 6 -0.189442 1 O s Vector 15 Occ=0.000000D+00 E= 2.047554D+00 - MO Center= -2.0D-05, -2.7D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.0D-05, -4.2D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.675621 1 O dxy 14 0.437888 1 O dyz @@ -38616,13 +39496,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.527119324514 0.000000000000 0.581938914462 - 0.000000000000 7.439876165581 0.000000000000 - 0.581938914462 0.000000000000 4.912756841066 + 2.527119324456 0.000000000000 0.581938914635 + 0.000000000000 7.439876166102 0.000000000000 + 0.581938914635 0.000000000000 4.912756841646 Mulliken analysis of the total density -------------------------------------- @@ -38638,17 +39518,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.041166 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.889090 0.000000 -0.088527 2 2 0 0 -2.910533 0.000000 4.872754 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.184920 0.000000 -0.549843 2 0 2 0 -5.485669 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.456851 0.000000 2.261281 NWChem Property Module @@ -38661,12 +39541,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8900424639 A.U. DMX 0.0411658448 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8890899622 DMZEFC 0.0000000000 + DMZ -0.8890899621 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8900424639 A.U. @@ -38693,8 +39573,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -38708,7 +39588,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 21.9s + Forming initial guess at 42.2s Loading old vectors from job with title : @@ -38716,7 +39596,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 21.9s + Starting SCF solution at 42.2s @@ -38731,62 +39611,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9780107826 9.70D-02 4.08D-02 20.5 - 2 -75.9787132335 7.49D-03 3.60D-03 20.5 - 3 -75.9787210058 5.03D-05 2.31D-05 20.5 - 4 -75.9787210061 5.42D-08 2.00D-08 20.6 + 1 -75.9780107826 9.70D-02 4.08D-02 41.9 + 2 -75.9787132335 7.49D-03 3.60D-03 42.0 + 3 -75.9787210058 5.03D-05 2.31D-05 42.0 + 4 -75.9787210061 5.42D-08 2.00D-08 42.1 Final RHF results ------------------ - Total SCF energy = -75.978721006095 - One-electron energy = -121.375564014421 - Two-electron energy = 37.116809968615 - Nuclear repulsion energy = 8.280033039711 + Total SCF energy = -75.978721006097 + One-electron energy = -121.375564014840 + Two-electron energy = 37.116809968811 + Nuclear repulsion energy = 8.280033039932 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5799 - 2 -1.2972 - 3 -0.6557 - 4 -0.5455 - 5 -0.4926 - 6 0.1750 - 7 0.2759 - 8 0.9541 - 9 1.0760 - 10 1.1437 - 11 1.1679 - 12 1.3643 - 13 1.4262 - 14 2.0466 - 15 2.0548 + 1 -20.5799 + 2 -1.2972 + 3 -0.6557 + 4 -0.5455 + 5 -0.4926 + 6 0.1750 + 7 0.2759 + 8 0.9541 + 9 1.0760 + 10 1.1437 + 11 1.1679 + 12 1.3643 + 13 1.4262 + 14 2.0466 + 15 2.0548 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.297240D+00 - MO Center= -5.8D-02, 2.7D-14, -2.3D-02, r^2= 5.2D-01 + MO Center= -5.8D-02, -9.5D-15, -2.3D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480796 1 O s 6 0.475213 1 O s 1 -0.213000 1 O s Vector 3 Occ=2.000000D+00 E=-6.557137D-01 - MO Center= 2.5D-02, 3.2D-14, -9.2D-02, r^2= 8.6D-01 + MO Center= 2.5D-02, -5.6D-15, -9.2D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.482016 1 O px 7 0.314036 1 O px 16 -0.245494 2 H s 18 0.183940 3 H s Vector 4 Occ=2.000000D+00 E=-5.455361D-01 - MO Center= 7.6D-02, -1.3D-13, 9.0D-02, r^2= 8.2D-01 + MO Center= 7.6D-02, 2.9D-16, 9.0D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.530132 1 O pz 9 0.398423 1 O pz @@ -38794,21 +39674,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.161884 3 H s 2 0.150865 1 O s Vector 5 Occ=2.000000D+00 E=-4.925592D-01 - MO Center= -1.1D-02, -3.2D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.1D-02, -3.6D-15, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643721 1 O py 8 0.507226 1 O py Vector 6 Occ=0.000000D+00 E= 1.750132D-01 - MO Center= 4.7D-01, 4.9D-14, -6.1D-01, r^2= 2.3D+00 + MO Center= 4.7D-01, 2.2D-14, -6.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.087365 3 H s 6 -1.084154 1 O s + 6 -1.084154 1 O s 19 1.087365 3 H s 17 0.670844 2 H s 9 0.489645 1 O pz 5 0.254387 1 O pz 7 -0.192612 1 O px Vector 7 Occ=0.000000D+00 E= 2.759354D-01 - MO Center= -5.2D-01, -5.4D-15, -6.1D-01, r^2= 2.4D+00 + MO Center= -5.2D-01, 2.0D-14, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.521544 2 H s 19 -0.814373 3 H s @@ -38816,7 +39696,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.338330 1 O px 9 0.150335 1 O pz Vector 8 Occ=0.000000D+00 E= 9.541338D-01 - MO Center= 7.8D-01, -1.3D-14, -4.4D-01, r^2= 1.3D+00 + MO Center= 7.8D-01, 4.5D-15, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.137938 3 H s 19 -1.107824 3 H s @@ -38826,7 +39706,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.179984 1 O px Vector 9 Occ=0.000000D+00 E= 1.075956D+00 - MO Center= -4.2D-01, -3.6D-14, -3.2D-01, r^2= 1.3D+00 + MO Center= -4.2D-01, -2.2D-14, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.159843 2 H s 6 0.763781 1 O s @@ -38836,7 +39716,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.213317 1 O dxz 9 0.189867 1 O pz Vector 10 Occ=0.000000D+00 E= 1.143693D+00 - MO Center= -2.9D-02, -1.8D-13, 6.0D-01, r^2= 1.0D+00 + MO Center= -2.9D-02, -4.0D-13, 6.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.777149 1 O s 2 -0.867021 1 O s @@ -38846,13 +39726,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.178175 2 H s Vector 11 Occ=0.000000D+00 E= 1.167884D+00 - MO Center= -8.1D-03, 2.8D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -8.1D-03, 3.7D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038198 1 O py 4 -0.960021 1 O py Vector 12 Occ=0.000000D+00 E= 1.364279D+00 - MO Center= -1.1D-01, -7.4D-18, 1.5D-01, r^2= 1.3D+00 + MO Center= -1.1D-01, -1.0D-15, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.484725 1 O px 3 -1.007868 1 O px @@ -38860,7 +39740,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.363562 1 O s Vector 13 Occ=0.000000D+00 E= 1.426168D+00 - MO Center= -4.0D-02, -4.3D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -4.0D-02, 8.3D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.068517 1 O s 2 -1.281169 1 O s @@ -38870,14 +39750,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.367996 3 H s 16 -0.297017 2 H s Vector 14 Occ=0.000000D+00 E= 2.046638D+00 - MO Center= -4.1D-03, 4.8D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -4.1D-03, 1.7D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007711 1 O dzz 10 -0.582761 1 O dxx 13 -0.370755 1 O dyy 6 -0.172617 1 O s Vector 15 Occ=0.000000D+00 E= 2.054768D+00 - MO Center= -1.1D-04, -2.8D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.1D-04, -4.5D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.673466 1 O dxy 14 0.446078 1 O dyz @@ -38885,13 +39765,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.700430560547 0.000000000000 0.601605184206 - 0.000000000000 7.946944675271 0.000000000000 - 0.601605184206 0.000000000000 5.246514114724 + 2.700430560100 0.000000000000 0.601605184351 + 0.000000000000 7.946944674962 0.000000000000 + 0.601605184351 0.000000000000 5.246514114862 Mulliken analysis of the total density -------------------------------------- @@ -38907,17 +39787,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.035178 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.896353 0.000000 -0.123938 2 2 0 0 -2.858595 0.000000 5.203920 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.185987 0.000000 -0.568813 2 0 2 0 -5.536350 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.454496 0.000000 2.416942 NWChem Property Module @@ -38930,7 +39810,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8970427553 A.U. DMX 0.0351782123 DMXEFC 0.0000000000 @@ -38939,12 +39819,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8970427553 A.U. - Dipole moment 2.2800724890 Debye(s) - DMX 0.0894147726 DMXEFC 0.0000000000 + Dipole moment 2.2800724889 Debye(s) + DMX 0.0894147727 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2783185804 DMZEFC 0.0000000000 + DMZ -2.2783185803 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2800724890 DEBYE(S) + Total dipole 2.2800724889 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -38962,8 +39842,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -38977,7 +39857,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 22.0s + Forming initial guess at 42.5s Loading old vectors from job with title : @@ -38985,7 +39865,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 22.0s + Starting SCF solution at 42.5s @@ -39000,62 +39880,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9664667532 9.10D-02 3.93D-02 20.6 - 2 -75.9671101481 7.29D-03 3.52D-03 20.6 - 3 -75.9671178454 5.47D-05 2.45D-05 20.7 - 4 -75.9671178458 6.12D-08 2.38D-08 20.7 + 1 -75.9664667532 9.10D-02 3.93D-02 42.2 + 2 -75.9671101481 7.29D-03 3.52D-03 42.2 + 3 -75.9671178454 5.47D-05 2.45D-05 42.3 + 4 -75.9671178458 6.12D-08 2.38D-08 42.4 Final RHF results ------------------ - Total SCF energy = -75.967117845768 - One-electron energy = -120.881383767327 - Two-electron energy = 36.899205150847 - Nuclear repulsion energy = 8.015060770712 + Total SCF energy = -75.967117845760 + One-electron energy = -120.881383767298 + Two-electron energy = 36.899205150851 + Nuclear repulsion energy = 8.015060770687 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5862 - 2 -1.2844 - 3 -0.6404 - 4 -0.5390 - 5 -0.4915 - 6 0.1653 - 7 0.2653 - 8 0.9443 - 9 1.0480 - 10 1.1397 - 11 1.1676 - 12 1.3598 - 13 1.4236 - 14 2.0534 - 15 2.0615 + 1 -20.5862 + 2 -1.2844 + 3 -0.6404 + 4 -0.5390 + 5 -0.4915 + 6 0.1653 + 7 0.2653 + 8 0.9443 + 9 1.0480 + 10 1.1397 + 11 1.1676 + 12 1.3598 + 13 1.4236 + 14 2.0534 + 15 2.0615 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.284380D+00 - MO Center= -5.5D-02, 2.8D-14, -1.2D-02, r^2= 5.2D-01 + MO Center= -5.5D-02, -1.1D-14, -1.2D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.485621 1 O s 2 0.483056 1 O s 1 -0.214210 1 O s Vector 3 Occ=2.000000D+00 E=-6.404397D-01 - MO Center= 7.7D-03, 3.2D-14, -9.6D-02, r^2= 9.0D-01 + MO Center= 7.7D-03, -6.9D-15, -9.6D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.475887 1 O px 7 0.317063 1 O px 16 -0.244773 2 H s 18 0.176332 3 H s Vector 4 Occ=2.000000D+00 E=-5.389828D-01 - MO Center= 9.1D-02, -1.4D-13, 6.9D-02, r^2= 8.5D-01 + MO Center= 9.1D-02, 1.6D-15, 6.9D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.523624 1 O pz 9 0.396270 1 O pz @@ -39063,13 +39943,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.175497 3 H s Vector 5 Occ=2.000000D+00 E=-4.915201D-01 - MO Center= -1.1D-02, -2.6D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.1D-02, 3.2D-15, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645223 1 O py 8 0.505653 1 O py Vector 6 Occ=0.000000D+00 E= 1.652503D-01 - MO Center= 4.8D-01, 4.4D-14, -6.0D-01, r^2= 2.3D+00 + MO Center= 4.8D-01, 1.9D-14, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.055984 3 H s 6 -1.012428 1 O s @@ -39077,7 +39957,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.265583 1 O pz 7 -0.194479 1 O px Vector 7 Occ=0.000000D+00 E= 2.653061D-01 - MO Center= -5.4D-01, -4.3D-15, -6.0D-01, r^2= 2.3D+00 + MO Center= -5.4D-01, 1.9D-14, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.459387 2 H s 19 -0.755878 3 H s @@ -39085,7 +39965,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.345994 1 O px 9 0.157981 1 O pz Vector 8 Occ=0.000000D+00 E= 9.442650D-01 - MO Center= 8.6D-01, -1.2D-14, -5.0D-01, r^2= 1.3D+00 + MO Center= 8.6D-01, 4.4D-15, -5.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.160810 3 H s 18 -1.146263 3 H s @@ -39095,7 +39975,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.185920 1 O px Vector 9 Occ=0.000000D+00 E= 1.048001D+00 - MO Center= -5.5D-01, -4.0D-14, -3.7D-01, r^2= 1.2D+00 + MO Center= -5.5D-01, -2.5D-14, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.174500 2 H s 17 -0.859326 2 H s @@ -39105,23 +39985,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.202151 3 H s 18 0.199630 3 H s Vector 10 Occ=0.000000D+00 E= 1.139706D+00 - MO Center= 1.1D-02, -9.7D-14, 6.2D-01, r^2= 1.0D+00 + MO Center= 1.1D-02, -3.5D-13, 6.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.906605 1 O s 2 -0.944857 1 O s 5 -0.724103 1 O pz 9 0.635582 1 O pz - 15 -0.348527 1 O dzz 10 -0.347454 1 O dxx + 10 -0.347454 1 O dxx 15 -0.348527 1 O dzz 13 -0.319834 1 O dyy 19 -0.214693 3 H s 17 -0.169925 2 H s Vector 11 Occ=0.000000D+00 E= 1.167639D+00 - MO Center= -8.2D-03, 2.0D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -8.2D-03, 3.2D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038986 1 O py 4 -0.959018 1 O py Vector 12 Occ=0.000000D+00 E= 1.359777D+00 - MO Center= -9.9D-02, -5.2D-16, 1.8D-01, r^2= 1.3D+00 + MO Center= -9.9D-02, -1.0D-15, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.473673 1 O px 3 -0.999361 1 O px @@ -39129,7 +40009,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.374536 1 O s Vector 13 Occ=0.000000D+00 E= 1.423574D+00 - MO Center= -2.7D-02, -4.4D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -2.7D-02, 8.3D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.900567 1 O s 2 -1.231628 1 O s @@ -39139,14 +40019,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.368821 1 O dzz 16 -0.305463 2 H s Vector 14 Occ=0.000000D+00 E= 2.053385D+00 - MO Center= -4.1D-03, 4.6D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -4.1D-03, 1.7D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006284 1 O dzz 10 -0.587996 1 O dxx 13 -0.367288 1 O dyy 6 -0.156838 1 O s Vector 15 Occ=0.000000D+00 E= 2.061516D+00 - MO Center= -2.6D-04, -2.8D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -2.6D-04, -4.9D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.671800 1 O dxy 14 0.452309 1 O dyz @@ -39154,13 +40034,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.879527639066 0.000000000000 0.621271455438 - 0.000000000000 8.470840167951 0.000000000000 - 0.621271455438 0.000000000000 5.591312528885 + 2.879527638668 0.000000000000 0.621271455604 + 0.000000000000 8.470840168115 0.000000000000 + 0.621271455604 0.000000000000 5.591312529447 Mulliken analysis of the total density -------------------------------------- @@ -39176,7 +40056,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.029175 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 @@ -39186,7 +40066,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.185965 0.000000 -0.587782 2 0 2 0 -5.585692 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.450225 0.000000 2.578026 NWChem Property Module @@ -39199,21 +40079,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9024299050 A.U. DMX 0.0291749481 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9019581786 DMZEFC 0.0000000000 + DMZ -0.9019581785 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9024299050 A.U. - Dipole moment 2.2937653612 Debye(s) + Dipole moment 2.2937653611 Debye(s) DMX 0.0741558818 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2925663431 DMZEFC 0.0000000000 + DMZ -2.2925663429 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2937653612 DEBYE(S) + Total dipole 2.2937653611 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -39231,8 +40111,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -39246,7 +40126,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 22.2s + Forming initial guess at 42.8s Loading old vectors from job with title : @@ -39254,7 +40134,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 22.2s + Starting SCF solution at 42.8s @@ -39269,55 +40149,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9529291053 8.55D-02 3.76D-02 20.8 - 2 -75.9535186853 7.08D-03 3.42D-03 20.8 - 3 -75.9535262334 1.19D-05 5.76D-06 20.8 - 4 -75.9535262334 4.57D-08 1.93D-08 20.9 + 1 -75.9529291053 8.55D-02 3.76D-02 42.5 + 2 -75.9535186853 7.08D-03 3.42D-03 42.5 + 3 -75.9535262333 1.19D-05 5.76D-06 42.6 + 4 -75.9535262333 4.57D-08 1.93D-08 42.7 Final RHF results ------------------ - Total SCF energy = -75.953526233361 - One-electron energy = -120.411442027768 - Two-electron energy = 36.691303399282 - Nuclear repulsion energy = 7.766612395125 + Total SCF energy = -75.953526233342 + One-electron energy = -120.411442027337 + Two-electron energy = 36.691303399111 + Nuclear repulsion energy = 7.766612394885 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5922 - 2 -1.2729 - 3 -0.6260 - 4 -0.5325 - 5 -0.4908 - 6 0.1553 - 7 0.2542 - 8 0.9361 - 9 1.0223 - 10 1.1362 - 11 1.1673 - 12 1.3571 - 13 1.4207 - 14 2.0596 - 15 2.0678 + 1 -20.5922 + 2 -1.2729 + 3 -0.6260 + 4 -0.5325 + 5 -0.4908 + 6 0.1553 + 7 0.2542 + 8 0.9361 + 9 1.0223 + 10 1.1362 + 11 1.1673 + 12 1.3571 + 13 1.4207 + 14 2.0596 + 15 2.0678 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.272887D+00 - MO Center= -5.2D-02, 2.8D-14, -4.9D-04, r^2= 5.3D-01 + MO Center= -5.2D-02, -1.3D-14, -4.9D-04, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.494695 1 O s 2 0.485556 1 O s 1 -0.215438 1 O s Vector 3 Occ=2.000000D+00 E=-6.260055D-01 - MO Center= -1.1D-02, 3.1D-14, -9.9D-02, r^2= 9.3D-01 + MO Center= -1.1D-02, -8.2D-15, -9.9D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.469838 1 O px 7 0.319370 1 O px @@ -39325,7 +40205,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.158986 2 H s Vector 4 Occ=2.000000D+00 E=-5.324698D-01 - MO Center= 1.1D-01, -1.4D-13, 4.7D-02, r^2= 8.9D-01 + MO Center= 1.1D-01, 2.7D-15, 4.7D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516880 1 O pz 9 0.393649 1 O pz @@ -39333,13 +40213,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.189276 3 H s Vector 5 Occ=2.000000D+00 E=-4.908178D-01 - MO Center= -1.1D-02, -1.9D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -1.1D-02, 1.1D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646862 1 O py 8 0.503925 1 O py Vector 6 Occ=0.000000D+00 E= 1.552670D-01 - MO Center= 5.0D-01, 4.0D-14, -6.0D-01, r^2= 2.2D+00 + MO Center= 5.0D-01, 1.5D-14, -6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.024267 3 H s 6 -0.944456 1 O s @@ -39347,7 +40227,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.276208 1 O pz 7 -0.195176 1 O px Vector 7 Occ=0.000000D+00 E= 2.541994D-01 - MO Center= -5.5D-01, -3.2D-15, -5.9D-01, r^2= 2.3D+00 + MO Center= -5.5D-01, 1.8D-14, -5.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.398872 2 H s 7 0.715607 1 O px @@ -39355,7 +40235,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.353214 1 O px 9 0.164227 1 O pz Vector 8 Occ=0.000000D+00 E= 9.361347D-01 - MO Center= 9.3D-01, -1.2D-14, -5.5D-01, r^2= 1.3D+00 + MO Center= 9.3D-01, 4.7D-15, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.203768 3 H s 18 -1.154374 3 H s @@ -39365,7 +40245,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.168841 2 H s Vector 9 Occ=0.000000D+00 E= 1.022317D+00 - MO Center= -6.5D-01, -3.8D-14, -4.0D-01, r^2= 1.1D+00 + MO Center= -6.5D-01, -2.3D-14, -4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.178894 2 H s 17 -0.943584 2 H s @@ -39374,7 +40254,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.215176 1 O px 13 -0.179150 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.136183D+00 - MO Center= 2.4D-02, -4.7D-14, 6.2D-01, r^2= 1.1D+00 + MO Center= 2.4D-02, -3.3D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.994569 1 O s 2 -0.995930 1 O s @@ -39384,13 +40264,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.216162 2 H s Vector 11 Occ=0.000000D+00 E= 1.167318D+00 - MO Center= -8.4D-03, 1.5D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -8.4D-03, 3.1D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039849 1 O py 4 -0.957918 1 O py Vector 12 Occ=0.000000D+00 E= 1.357092D+00 - MO Center= -8.3D-02, -5.9D-16, 2.1D-01, r^2= 1.2D+00 + MO Center= -8.3D-02, -1.4D-15, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.454326 1 O px 3 -0.991186 1 O px @@ -39398,7 +40278,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.358564 1 O s 12 0.173752 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.420744D+00 - MO Center= -1.8D-02, -4.5D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -1.8D-02, 8.2D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.742463 1 O s 2 -1.184792 1 O s @@ -39408,14 +40288,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.349483 3 H s 16 -0.311395 2 H s Vector 14 Occ=0.000000D+00 E= 2.059594D+00 - MO Center= -4.0D-03, 4.6D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -4.0D-03, 1.6D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004627 1 O dzz 10 -0.593819 1 O dxx 13 -0.363252 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.067763D+00 - MO Center= -4.6D-04, -2.8D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -4.6D-04, -4.8D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.670549 1 O dxy 14 0.456937 1 O dyz @@ -39423,13 +40303,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.064410560070 0.000000000000 0.640937728156 - 0.000000000000 9.011562643620 0.000000000000 - 0.640937728156 0.000000000000 5.947152083550 + 3.064410559727 0.000000000000 0.640937728344 + 0.000000000000 9.011562644289 0.000000000000 + 0.640937728344 0.000000000000 5.947152084561 Mulliken analysis of the total density -------------------------------------- @@ -39445,7 +40325,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.023222 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 @@ -39455,7 +40335,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.184905 0.000000 -0.606751 2 0 2 0 -5.633684 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.444290 0.000000 2.744532 NWChem Property Module @@ -39468,21 +40348,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9062788897 A.U. - DMX 0.0232215369 DMXEFC 0.0000000000 + Dipole moment 0.9062788896 A.U. + DMX 0.0232215370 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.9059813387 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9062788897 A.U. + Total dipole 0.9062788896 A.U. - Dipole moment 2.3035485783 Debye(s) - DMX 0.0590237056 DMXEFC 0.0000000000 + Dipole moment 2.3035485782 Debye(s) + DMX 0.0590237057 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3027922735 DMZEFC 0.0000000000 + DMZ -2.3027922733 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3035485783 DEBYE(S) + Total dipole 2.3035485782 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -39500,8 +40380,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -39515,7 +40395,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 22.3s + Forming initial guess at 43.0s Loading old vectors from job with title : @@ -39523,7 +40403,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 22.3s + Starting SCF solution at 43.0s @@ -39538,55 +40418,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9378936363 8.04D-02 3.58D-02 20.9 - 2 -75.9384405497 2.19D-03 8.23D-04 20.9 - 3 -75.9384412038 3.42D-06 1.39D-06 21.0 - 4 -75.9384412038 8.60D-08 3.34D-08 21.0 + 1 -75.9378936363 8.04D-02 3.58D-02 42.8 + 2 -75.9384405497 2.19D-03 8.23D-04 42.8 + 3 -75.9384412038 3.42D-06 1.39D-06 42.9 + 4 -75.9384412038 8.60D-08 3.34D-08 43.0 Final RHF results ------------------ - Total SCF energy = -75.938441203835 - One-electron energy = -119.964047992679 - Two-electron energy = 36.492425396466 - Nuclear repulsion energy = 7.533181392379 + Total SCF energy = -75.938441203838 + One-electron energy = -119.964047992996 + Two-electron energy = 36.492425396631 + Nuclear repulsion energy = 7.533181392527 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5981 - 2 -1.2627 - 3 -0.6124 - 4 -0.5260 - 5 -0.4904 - 6 0.1451 - 7 0.2427 - 8 0.9296 - 9 0.9997 - 10 1.1326 - 11 1.1669 - 12 1.3557 - 13 1.4175 - 14 2.0653 - 15 2.0735 + 1 -20.5981 + 2 -1.2627 + 3 -0.6124 + 4 -0.5260 + 5 -0.4904 + 6 0.1451 + 7 0.2427 + 8 0.9296 + 9 0.9997 + 10 1.1326 + 11 1.1669 + 12 1.3557 + 13 1.4175 + 14 2.0653 + 15 2.0735 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.262662D+00 - MO Center= -4.9D-02, 2.8D-14, 1.1D-02, r^2= 5.3D-01 + MO Center= -4.9D-02, -1.5D-14, 1.1D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.502541 1 O s 2 0.488255 1 O s 1 -0.216661 1 O s Vector 3 Occ=2.000000D+00 E=-6.123710D-01 - MO Center= -3.1D-02, 3.0D-14, -1.0D-01, r^2= 9.6D-01 + MO Center= -3.1D-02, -9.6D-15, -1.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.463846 1 O px 7 0.321009 1 O px @@ -39594,7 +40474,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.160819 3 H s Vector 4 Occ=2.000000D+00 E=-5.260031D-01 - MO Center= 1.3D-01, -1.4D-13, 2.5D-02, r^2= 9.2D-01 + MO Center= 1.3D-01, 3.1D-15, 2.5D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.509922 1 O pz 9 0.390596 1 O pz @@ -39602,13 +40482,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.193001 3 H s Vector 5 Occ=2.000000D+00 E=-4.904247D-01 - MO Center= -1.1D-02, -1.0D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.1D-02, 1.9D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648604 1 O py 8 0.502077 1 O py Vector 6 Occ=0.000000D+00 E= 1.451495D-01 - MO Center= 5.1D-01, 3.5D-14, -5.9D-01, r^2= 2.2D+00 + MO Center= 5.1D-01, 1.2D-14, -5.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.992667 3 H s 6 -0.880303 1 O s @@ -39617,7 +40497,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.153262 3 H s Vector 7 Occ=0.000000D+00 E= 2.426898D-01 - MO Center= -5.6D-01, -2.3D-15, -5.8D-01, r^2= 2.3D+00 + MO Center= -5.6D-01, 1.7D-14, -5.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.340170 2 H s 7 0.697553 1 O px @@ -39625,7 +40505,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.359964 1 O px 9 0.169110 1 O pz Vector 8 Occ=0.000000D+00 E= 9.295971D-01 - MO Center= 9.9D-01, -1.3D-14, -6.0D-01, r^2= 1.2D+00 + MO Center= 9.9D-01, 4.5D-15, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.236636 3 H s 18 -1.161543 3 H s @@ -39634,7 +40514,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.183972 1 O px 17 -0.159568 2 H s Vector 9 Occ=0.000000D+00 E= 9.997206D-01 - MO Center= -7.4D-01, -3.3D-14, -4.3D-01, r^2= 1.1D+00 + MO Center= -7.4D-01, -2.0D-14, -4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.180429 2 H s 17 -1.017586 2 H s @@ -39643,7 +40523,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.157982 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.132595D+00 - MO Center= 2.8D-02, -1.1D-14, 6.2D-01, r^2= 1.1D+00 + MO Center= 2.8D-02, -3.2D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.061734 1 O s 2 -1.035055 1 O s @@ -39653,13 +40533,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.231804 3 H s Vector 11 Occ=0.000000D+00 E= 1.166934D+00 - MO Center= -8.5D-03, 1.2D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -8.5D-03, 2.9D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040769 1 O py 4 -0.956741 1 O py Vector 12 Occ=0.000000D+00 E= 1.355652D+00 - MO Center= -6.6D-02, -5.6D-16, 2.3D-01, r^2= 1.2D+00 + MO Center= -6.6D-02, -1.3D-15, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.430024 1 O px 3 -0.983894 1 O px @@ -39668,7 +40548,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.150046 3 H s Vector 13 Occ=0.000000D+00 E= 1.417501D+00 - MO Center= -1.2D-02, -4.6D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= -1.2D-02, 8.0D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.593793 1 O s 2 -1.140353 1 O s @@ -39678,14 +40558,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.316349 2 H s 19 -0.311964 3 H s Vector 14 Occ=0.000000D+00 E= 2.065252D+00 - MO Center= -4.0D-03, 4.5D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -4.0D-03, 1.7D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.002744 1 O dzz 10 -0.600302 1 O dxx 13 -0.358471 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.073492D+00 - MO Center= -7.0D-04, -2.8D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -7.0D-04, -4.9D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.669641 1 O dxy 14 0.460275 1 O dyz @@ -39693,13 +40573,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.255079323561 0.000000000000 0.660604002361 - 0.000000000000 9.569112102280 0.000000000000 - 0.660604002361 0.000000000000 6.314032778719 + 3.255079322782 0.000000000000 0.660604002520 + 0.000000000000 9.569112102038 0.000000000000 + 0.660604002520 0.000000000000 6.314032779256 Mulliken analysis of the total density -------------------------------------- @@ -39738,21 +40618,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9086884065 A.U. + Dipole moment 0.9086884064 A.U. DMX 0.0173837631 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9085221103 DMZEFC 0.0000000000 + DMZ -0.9085221102 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9086884065 A.U. + Total dipole 0.9086884064 A.U. - Dipole moment 2.3096730054 Debye(s) - DMX 0.0441854525 DMXEFC 0.0000000000 + Dipole moment 2.3096730052 Debye(s) + DMX 0.0441854526 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3092503194 DMZEFC 0.0000000000 + DMZ -2.3092503192 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3096730054 DEBYE(S) + Total dipole 2.3096730052 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -39770,8 +40650,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -39785,7 +40665,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 22.5s + Forming initial guess at 43.3s Loading old vectors from job with title : @@ -39793,7 +40673,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 22.5s + Starting SCF solution at 43.3s @@ -39808,55 +40688,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9217585337 7.58D-02 3.40D-02 21.0 - 2 -75.9222596207 2.13D-03 7.94D-04 21.1 - 3 -75.9222603243 3.39D-06 1.40D-06 21.1 - 4 -75.9222603244 9.28D-08 3.42D-08 21.2 + 1 -75.9217585337 7.58D-02 3.40D-02 43.1 + 2 -75.9222596206 2.13D-03 7.94D-04 43.1 + 3 -75.9222603243 3.39D-06 1.40D-06 43.2 + 4 -75.9222603243 9.28D-08 3.42D-08 43.3 Final RHF results ------------------ - Total SCF energy = -75.922260324350 - One-electron energy = -119.537682945722 - Two-electron energy = 36.301982825009 - Nuclear repulsion energy = 7.313439796363 + Total SCF energy = -75.922260324340 + One-electron energy = -119.537682945658 + Two-electron energy = 36.301982825007 + Nuclear repulsion energy = 7.313439796311 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6039 - 2 -1.2536 - 3 -0.5995 - 4 -0.5196 - 5 -0.4903 - 6 0.1350 - 7 0.2309 - 8 0.9244 - 9 0.9806 - 10 1.1288 - 11 1.1665 - 12 1.3550 - 13 1.4137 - 14 2.0704 - 15 2.0787 + 1 -20.6039 + 2 -1.2536 + 3 -0.5995 + 4 -0.5196 + 5 -0.4903 + 6 0.1350 + 7 0.2309 + 8 0.9244 + 9 0.9806 + 10 1.1288 + 11 1.1665 + 12 1.3550 + 13 1.4137 + 14 2.0704 + 15 2.0787 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.253606D+00 - MO Center= -4.6D-02, 2.8D-14, 2.2D-02, r^2= 5.3D-01 + MO Center= -4.6D-02, -1.7D-14, 2.2D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.509265 1 O s 2 0.491112 1 O s 1 -0.217858 1 O s Vector 3 Occ=2.000000D+00 E=-5.994936D-01 - MO Center= -5.3D-02, 2.9D-14, -1.1D-01, r^2= 9.9D-01 + MO Center= -5.3D-02, -1.1D-14, -1.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.457899 1 O px 7 0.322030 1 O px @@ -39864,7 +40744,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.154655 1 O pz 18 0.152994 3 H s Vector 4 Occ=2.000000D+00 E=-5.195905D-01 - MO Center= 1.5D-01, -1.5D-13, 3.9D-03, r^2= 9.6D-01 + MO Center= 1.5D-01, 2.7D-15, 3.9D-03, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.502781 1 O pz 9 0.387154 1 O pz @@ -39872,13 +40752,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.196067 3 H s Vector 5 Occ=2.000000D+00 E=-4.903109D-01 - MO Center= -1.1D-02, 1.4D-15, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.1D-02, 2.8D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650419 1 O py 8 0.500140 1 O py Vector 6 Occ=0.000000D+00 E= 1.349783D-01 - MO Center= 5.1D-01, 3.1D-14, -5.8D-01, r^2= 2.2D+00 + MO Center= 5.1D-01, 9.7D-15, -5.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.961580 3 H s 6 -0.819957 1 O s @@ -39887,7 +40767,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.161511 3 H s Vector 7 Occ=0.000000D+00 E= 2.308578D-01 - MO Center= -5.7D-01, -1.5D-15, -5.7D-01, r^2= 2.2D+00 + MO Center= -5.7D-01, 1.5D-14, -5.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.283487 2 H s 7 0.679739 1 O px @@ -39895,7 +40775,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.366223 1 O px 9 0.172705 1 O pz Vector 8 Occ=0.000000D+00 E= 9.243941D-01 - MO Center= 1.0D+00, -1.4D-14, -6.5D-01, r^2= 1.2D+00 + MO Center= 1.0D+00, 4.5D-15, -6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.256555 3 H s 18 -1.164892 3 H s @@ -39904,7 +40784,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.173894 1 O px 9 0.164222 1 O pz Vector 9 Occ=0.000000D+00 E= 9.805677D-01 - MO Center= -8.1D-01, -2.8D-14, -4.6D-01, r^2= 1.1D+00 + MO Center= -8.1D-01, -1.7D-14, -4.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.178509 2 H s 17 -1.081083 2 H s @@ -39913,7 +40793,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.177268 1 O px Vector 10 Occ=0.000000D+00 E= 1.128807D+00 - MO Center= 2.7D-02, 1.3D-14, 6.2D-01, r^2= 1.1D+00 + MO Center= 2.7D-02, -3.1D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.115332 1 O s 2 -1.067247 1 O s @@ -39923,13 +40803,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.232758 3 H s Vector 11 Occ=0.000000D+00 E= 1.166502D+00 - MO Center= -8.6D-03, 9.1D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -8.6D-03, 2.9D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041729 1 O py 4 -0.955510 1 O py Vector 12 Occ=0.000000D+00 E= 1.355013D+00 - MO Center= -4.9D-02, -3.7D-16, 2.5D-01, r^2= 1.2D+00 + MO Center= -4.9D-02, -1.4D-15, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.402673 1 O px 3 -0.977584 1 O px @@ -39938,7 +40818,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.171578 3 H s Vector 13 Occ=0.000000D+00 E= 1.413712D+00 - MO Center= -9.4D-03, -4.7D-14, -3.8D-01, r^2= 1.1D+00 + MO Center= -9.4D-03, 7.9D-14, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.453967 1 O s 9 -1.130075 1 O pz @@ -39948,14 +40828,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.321344 2 H s 19 -0.275331 3 H s Vector 14 Occ=0.000000D+00 E= 2.070361D+00 - MO Center= -3.9D-03, 4.4D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -3.9D-03, 1.6D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000623 1 O dzz 10 -0.607521 1 O dxx 13 -0.352776 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.078703D+00 - MO Center= -9.7D-04, -2.9D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -9.7D-04, -4.8D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.669007 1 O dxy 14 0.462601 1 O dyz @@ -39963,13 +40843,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.451533929538 0.000000000000 0.680270278053 - 0.000000000000 10.143488543930 0.000000000000 - 0.680270278053 0.000000000000 6.691954614392 + 3.451533928807 0.000000000000 0.680270278234 + 0.000000000000 10.143488544210 0.000000000000 + 0.680270278234 0.000000000000 6.691954615403 Mulliken analysis of the total density -------------------------------------- @@ -39988,7 +40868,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.011727 0.000000 0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.909700 0.000000 -0.265581 2 2 0 0 -2.654278 0.000000 6.638137 @@ -40008,21 +40888,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9097757759 A.U. DMX 0.0117267692 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9097001953 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9097001952 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9097757759 A.U. - Dipole moment 2.3124368438 Debye(s) - DMX 0.0298066995 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3122447356 DMZEFC 0.0000000000 + Dipole moment 2.3124368436 Debye(s) + DMX 0.0298066996 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3122447354 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3124368438 DEBYE(S) + Total dipole 2.3124368436 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -40040,8 +40920,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -40055,7 +40935,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 22.6s + Forming initial guess at 43.6s Loading old vectors from job with title : @@ -40063,7 +40943,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 22.6s + Starting SCF solution at 43.6s @@ -40078,50 +40958,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.4672387777 1.86D+00 8.66D-01 21.2 - 2 -75.6557111691 5.97D-01 2.92D-01 21.2 - 3 -75.6803905002 1.58D-01 6.92D-02 21.2 - 4 -75.6824712906 6.58D-03 2.47D-03 21.2 - 5 -75.6824745420 7.20D-06 3.08D-06 21.3 - 6 -75.6824745420 6.20D-08 2.80D-08 21.3 + 1 -75.4672387776 1.86D+00 8.66D-01 43.3 + 2 -75.6557111690 5.97D-01 2.92D-01 43.4 + 3 -75.6803905001 1.58D-01 6.92D-02 43.4 + 4 -75.6824712905 6.58D-03 2.47D-03 43.5 + 5 -75.6824745419 7.20D-06 3.08D-06 43.5 + 6 -75.6824745419 6.20D-08 2.80D-08 43.6 Final RHF results ------------------ - Total SCF energy = -75.682474541974 - One-electron energy = -129.005240934237 - Two-electron energy = 40.413376833733 - Nuclear repulsion energy = 12.909389558531 + Total SCF energy = -75.682474541887 + One-electron energy = -129.005240934636 + Two-electron energy = 40.413376833889 + Nuclear repulsion energy = 12.909389558861 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5108 - 2 -1.5403 - 3 -0.8878 - 4 -0.6202 - 5 -0.5301 - 6 0.2494 - 7 0.3501 - 8 1.0850 - 9 1.1328 - 10 1.1582 - 11 1.4619 - 12 1.5367 - 13 1.7113 - 14 1.9682 - 15 1.9709 + 1 -20.5108 + 2 -1.5403 + 3 -0.8878 + 4 -0.6202 + 5 -0.5301 + 6 0.2494 + 7 0.3501 + 8 1.0850 + 9 1.1328 + 10 1.1582 + 11 1.4619 + 12 1.5367 + 13 1.7113 + 14 1.9682 + 15 1.9709 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.540305D+00 - MO Center= -4.9D-02, 3.7D-14, -1.2D-01, r^2= 4.1D-01 + MO Center= -4.9D-02, 2.2D-14, -1.2D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469997 1 O s 6 0.260599 1 O s @@ -40129,34 +41009,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.178065 3 H s 5 -0.171991 1 O pz Vector 3 Occ=2.000000D+00 E=-8.878409D-01 - MO Center= 7.1D-02, 2.9D-14, -6.0D-02, r^2= 5.3D-01 + MO Center= 7.1D-02, 1.0D-14, -6.0D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.566302 1 O px 16 -0.274624 2 H s 18 0.264910 3 H s 7 0.210794 1 O px Vector 4 Occ=2.000000D+00 E=-6.201795D-01 - MO Center= -5.0D-03, -1.2D-13, 2.8D-01, r^2= 5.3D-01 + MO Center= -5.0D-03, -3.9D-14, 2.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.586825 1 O pz 9 0.379192 1 O pz 6 0.361213 1 O s 2 0.179535 1 O s Vector 5 Occ=2.000000D+00 E=-5.301104D-01 - MO Center= -6.9D-03, -1.3D-13, 6.9D-02, r^2= 5.9D-01 + MO Center= -6.9D-03, -1.1D-13, 6.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646881 1 O py 8 0.502914 1 O py Vector 6 Occ=0.000000D+00 E= 2.494134D-01 - MO Center= 1.1D-01, 4.7D-14, -6.4D-01, r^2= 2.6D+00 + MO Center= 1.1D-01, 3.0D-14, -6.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.036744 1 O s 19 -1.295874 3 H s 17 -1.253387 2 H s 9 -0.398338 1 O pz Vector 7 Occ=0.000000D+00 E= 3.500809D-01 - MO Center= -7.8D-02, -9.2D-15, -5.8D-01, r^2= 2.9D+00 + MO Center= -7.8D-02, 5.8D-15, -5.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.289859 2 H s 19 -1.986053 3 H s @@ -40164,7 +41044,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.242564 1 O px Vector 8 Occ=0.000000D+00 E= 1.084997D+00 - MO Center= 2.6D-01, -3.0D-14, 4.3D-01, r^2= 1.1D+00 + MO Center= 2.6D-01, 3.0D-14, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.089035 1 O pz 7 0.993863 1 O px @@ -40174,7 +41054,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.177986 1 O dzz Vector 9 Occ=0.000000D+00 E= 1.132821D+00 - MO Center= -2.3D-01, 2.9D-14, 3.0D-01, r^2= 1.2D+00 + MO Center= -2.3D-01, -5.8D-15, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.608238 1 O px 18 -0.893202 3 H s @@ -40184,13 +41064,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.240238 1 O s 3 -0.218142 1 O px Vector 10 Occ=0.000000D+00 E= 1.158203D+00 - MO Center= -2.4D-03, 1.1D-13, 9.8D-02, r^2= 1.1D+00 + MO Center= -2.4D-03, 4.4D-14, 9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040538 1 O py 4 -0.957145 1 O py Vector 11 Occ=0.000000D+00 E= 1.461936D+00 - MO Center= -9.0D-02, -1.8D-14, -2.5D-01, r^2= 1.5D+00 + MO Center= -9.0D-02, 6.9D-14, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.708483 1 O s 2 -1.484347 1 O s @@ -40200,7 +41080,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.363991 1 O dzz 13 -0.251047 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.536655D+00 - MO Center= 4.7D-01, -5.1D-14, -2.0D-01, r^2= 8.6D-01 + MO Center= 4.7D-01, -2.6D-14, -2.0D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.478623 3 H s 6 -1.165828 1 O s @@ -40210,7 +41090,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.387199 1 O pz 13 0.339868 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.711293D+00 - MO Center= -3.5D-01, -5.5D-14, -1.3D-01, r^2= 7.5D-01 + MO Center= -3.5D-01, -6.7D-14, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.420551 1 O s 17 -1.258352 2 H s @@ -40220,7 +41100,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.364664 1 O pz 15 -0.287305 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.968210D+00 - MO Center= -3.0D-03, 9.0D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -3.0D-03, 4.5D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.979833 1 O dzz 13 -0.503194 1 O dyy @@ -40228,7 +41108,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.171069 2 H s 18 0.156895 3 H s Vector 15 Occ=0.000000D+00 E= 1.970898D+00 - MO Center= -4.2D-03, -2.8D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= -4.2D-03, -1.4D-14, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730067 1 O dxy @@ -40240,9 +41120,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.101132146672 0.000000000000 0.231165736621 - 0.000000000000 3.261971235941 0.000000000000 - 0.231165736621 0.000000000000 2.160839089268 + 1.101132147097 0.000000000000 0.231165736765 + 0.000000000000 3.261971235813 0.000000000000 + 0.231165736765 0.000000000000 2.160839088716 Mulliken analysis of the total density -------------------------------------- @@ -40258,7 +41138,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.050411 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -40268,7 +41148,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.071639 0.000000 -0.216090 2 0 2 0 -4.900529 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.313697 0.000000 0.991882 NWChem Property Module @@ -40283,19 +41163,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7339603759 A.U. + Dipole moment 0.7339603760 A.U. DMX 0.0504105068 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7322271602 DMZEFC 0.0000000000 + DMZ -0.7322271603 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7339603759 A.U. + Total dipole 0.7339603760 A.U. - Dipole moment 1.8655552939 Debye(s) - DMX 0.1281316960 DMXEFC 0.0000000000 + Dipole moment 1.8655552942 Debye(s) + DMX 0.1281316961 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8611498659 DMZEFC 0.0000000000 + DMZ -1.8611498661 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8655552939 DEBYE(S) + Total dipole 1.8655552942 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -40313,8 +41193,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -40328,7 +41208,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 22.8s + Forming initial guess at 43.9s Loading old vectors from job with title : @@ -40336,7 +41216,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 22.8s + Starting SCF solution at 43.9s @@ -40351,48 +41231,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7820560814 1.86D-01 7.85D-02 21.3 - 2 -75.7837809533 8.36D-03 3.34D-03 21.4 - 3 -75.7837872540 4.22D-05 1.62D-05 21.4 - 4 -75.7837872541 5.51D-08 2.51D-08 21.4 + 1 -75.7820560814 1.86D-01 7.85D-02 43.7 + 2 -75.7837809533 8.36D-03 3.34D-03 43.7 + 3 -75.7837872540 4.22D-05 1.62D-05 43.8 + 4 -75.7837872541 5.51D-08 2.51D-08 43.9 Final RHF results ------------------ - Total SCF energy = -75.783787254105 - One-electron energy = -128.074537657710 - Two-electron energy = 40.013614070936 - Nuclear repulsion energy = 12.277136332669 + Total SCF energy = -75.783787254116 + One-electron energy = -128.074537657274 + Two-electron energy = 40.013614070735 + Nuclear repulsion energy = 12.277136332423 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5150 - 2 -1.5091 - 3 -0.8618 - 4 -0.6133 - 5 -0.5244 - 6 0.2463 - 7 0.3471 - 8 1.0909 - 9 1.1276 - 10 1.1610 - 11 1.4515 - 12 1.4904 - 13 1.6582 - 14 1.9710 - 15 1.9767 + 1 -20.5150 + 2 -1.5091 + 3 -0.8618 + 4 -0.6133 + 5 -0.5244 + 6 0.2463 + 7 0.3471 + 8 1.0909 + 9 1.1276 + 10 1.1610 + 11 1.4515 + 12 1.4904 + 13 1.6582 + 14 1.9710 + 15 1.9767 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.509103D+00 - MO Center= -4.9D-02, 3.9D-14, -1.2D-01, r^2= 4.2D-01 + MO Center= -4.9D-02, 2.2D-14, -1.2D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471818 1 O s 6 0.288713 1 O s @@ -40400,34 +41280,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.167894 3 H s 5 -0.161460 1 O pz Vector 3 Occ=2.000000D+00 E=-8.618007D-01 - MO Center= 7.0D-02, 2.9D-14, -6.5D-02, r^2= 5.6D-01 + MO Center= 7.0D-02, 9.7D-15, -6.5D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.557167 1 O px 16 -0.267703 2 H s 18 0.257927 3 H s 7 0.228865 1 O px Vector 4 Occ=2.000000D+00 E=-6.133078D-01 - MO Center= -3.2D-03, -1.2D-13, 2.7D-01, r^2= 5.5D-01 + MO Center= -3.2D-03, -3.6D-14, 2.7D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.582955 1 O pz 9 0.385285 1 O pz 6 0.357234 1 O s 2 0.176486 1 O s Vector 5 Occ=2.000000D+00 E=-5.244426D-01 - MO Center= -7.0D-03, -1.3D-13, 7.2D-02, r^2= 6.0D-01 + MO Center= -7.0D-03, -1.1D-13, 7.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644054 1 O py 8 0.506076 1 O py Vector 6 Occ=0.000000D+00 E= 2.462771D-01 - MO Center= 1.2D-01, 4.4D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= 1.2D-01, 2.5D-14, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.953515 1 O s 19 -1.280919 3 H s 17 -1.209552 2 H s 9 -0.418320 1 O pz Vector 7 Occ=0.000000D+00 E= 3.471323D-01 - MO Center= -1.0D-01, -9.5D-15, -6.0D-01, r^2= 2.9D+00 + MO Center= -1.0D-01, 6.5D-15, -6.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.175568 2 H s 19 -1.857522 3 H s @@ -40435,7 +41315,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.251494 1 O px Vector 8 Occ=0.000000D+00 E= 1.090942D+00 - MO Center= 3.1D-01, -2.7D-14, 4.1D-01, r^2= 1.1D+00 + MO Center= 3.1D-01, 3.9D-14, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.201456 1 O px 9 0.923586 1 O pz @@ -40445,7 +41325,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.174480 1 O dxx 15 -0.163912 1 O dzz Vector 9 Occ=0.000000D+00 E= 1.127584D+00 - MO Center= -2.6D-01, 3.9D-14, 3.2D-01, r^2= 1.1D+00 + MO Center= -2.6D-01, -1.8D-15, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.259675 1 O px 18 -0.870791 3 H s @@ -40455,13 +41335,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.285343 2 H s 12 0.186446 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.160984D+00 - MO Center= -2.7D-03, 1.1D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -2.7D-03, 3.3D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038947 1 O py 4 -0.959239 1 O py Vector 11 Occ=0.000000D+00 E= 1.451470D+00 - MO Center= -1.4D-01, -3.2D-14, -2.2D-01, r^2= 1.3D+00 + MO Center= -1.4D-01, 5.7D-14, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.187971 1 O s 17 -1.437514 2 H s @@ -40471,7 +41351,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.411502 1 O px 15 -0.307035 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.490434D+00 - MO Center= 5.5D-01, -4.2D-14, -2.5D-01, r^2= 9.5D-01 + MO Center= 5.5D-01, -1.7D-14, -2.5D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.073328 1 O s 19 -1.575599 3 H s @@ -40481,7 +41361,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.374463 1 O dyy 12 -0.331472 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.658222D+00 - MO Center= -4.0D-01, -4.9D-14, -1.6D-01, r^2= 7.6D-01 + MO Center= -4.0D-01, -6.0D-14, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.377424 1 O s 17 -1.298398 2 H s @@ -40491,7 +41371,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.380891 1 O pz 19 0.274980 3 H s Vector 14 Occ=0.000000D+00 E= 1.971027D+00 - MO Center= -2.8D-03, 8.6D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -2.8D-03, 4.5D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.991383 1 O dzz 10 -0.513890 1 O dxx @@ -40499,7 +41379,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.156578 2 H s Vector 15 Occ=0.000000D+00 E= 1.976653D+00 - MO Center= -3.2D-03, -2.6D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -3.2D-03, -1.1D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.728004 1 O dxy @@ -40511,9 +41391,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.216584957761 0.000000000000 0.242965493439 - 0.000000000000 3.600769915732 0.000000000000 - 0.242965493439 0.000000000000 2.384184957971 + 1.216584958249 0.000000000000 0.242965493601 + 0.000000000000 3.600769915913 0.000000000000 + 0.242965493601 0.000000000000 2.384184957664 Mulliken analysis of the total density -------------------------------------- @@ -40529,7 +41409,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.049466 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -40554,19 +41434,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7545690052 A.U. + Dipole moment 0.7545690053 A.U. DMX 0.0494656577 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7529459026 DMZEFC 0.0000000000 + DMZ -0.7529459027 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7545690052 A.U. + Total dipole 0.7545690053 A.U. - Dipole moment 1.9179376005 Debye(s) - DMX 0.1257301111 DMXEFC 0.0000000000 + Dipole moment 1.9179376008 Debye(s) + DMX 0.1257301112 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9138120541 DMZEFC 0.0000000000 + DMZ -1.9138120544 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9179376005 DEBYE(S) + Total dipole 1.9179376008 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -40584,8 +41464,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -40599,7 +41479,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 22.9s + Forming initial guess at 44.2s Loading old vectors from job with title : @@ -40607,7 +41487,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 22.9s + Starting SCF solution at 44.2s @@ -40622,48 +41502,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8576878139 1.75D-01 7.57D-02 21.5 - 2 -75.8592753996 8.40D-03 3.40D-03 21.5 - 3 -75.8592820001 1.97D-05 8.05D-06 21.5 - 4 -75.8592820001 3.51D-08 2.11D-08 21.6 + 1 -75.8576878138 1.75D-01 7.57D-02 43.9 + 2 -75.8592753995 8.40D-03 3.40D-03 44.0 + 3 -75.8592820000 1.97D-05 8.05D-06 44.1 + 4 -75.8592820000 3.51D-08 2.11D-08 44.2 Final RHF results ------------------ - Total SCF energy = -75.859282000142 - One-electron energy = -127.202268671689 - Two-electron energy = 39.638796602856 - Nuclear repulsion energy = 11.704190068691 + Total SCF energy = -75.859282000041 + One-electron energy = -127.202268672676 + Two-electron energy = 39.638796603268 + Nuclear repulsion energy = 11.704190069368 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5204 - 2 -1.4795 - 3 -0.8366 - 4 -0.6065 - 5 -0.5192 - 6 0.2426 - 7 0.3434 - 8 1.0915 - 9 1.1251 - 10 1.1631 - 11 1.4271 - 12 1.4604 - 13 1.6032 - 14 1.9760 - 15 1.9835 + 1 -20.5204 + 2 -1.4795 + 3 -0.8366 + 4 -0.6065 + 5 -0.5192 + 6 0.2426 + 7 0.3434 + 8 1.0915 + 9 1.1251 + 10 1.1631 + 11 1.4271 + 12 1.4604 + 13 1.6032 + 14 1.9760 + 15 1.9835 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.479528D+00 - MO Center= -4.9D-02, 4.2D-14, -1.1D-01, r^2= 4.3D-01 + MO Center= -4.9D-02, 2.2D-14, -1.1D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472829 1 O s 6 0.315553 1 O s @@ -40671,34 +41551,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.158364 3 H s 5 -0.150960 1 O pz Vector 3 Occ=2.000000D+00 E=-8.366132D-01 - MO Center= 6.8D-02, 2.9D-14, -6.9D-02, r^2= 5.9D-01 + MO Center= 6.8D-02, 9.3D-15, -6.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.548417 1 O px 16 -0.261946 2 H s 18 0.251429 3 H s 7 0.244652 1 O px Vector 4 Occ=2.000000D+00 E=-6.065091D-01 - MO Center= -1.1D-03, -1.2D-13, 2.6D-01, r^2= 5.7D-01 + MO Center= -1.1D-03, -3.3D-14, 2.6D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.579013 1 O pz 9 0.390441 1 O pz 6 0.352936 1 O s 2 0.173886 1 O s Vector 5 Occ=2.000000D+00 E=-5.192450D-01 - MO Center= -7.1D-03, -1.3D-13, 7.6D-02, r^2= 6.0D-01 + MO Center= -7.1D-03, -1.1D-13, 7.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641918 1 O py 8 0.508483 1 O py Vector 6 Occ=0.000000D+00 E= 2.425735D-01 - MO Center= 1.4D-01, 4.1D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= 1.4D-01, 2.1D-14, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.869824 1 O s 19 -1.264951 3 H s 17 -1.164811 2 H s 9 -0.436206 1 O pz Vector 7 Occ=0.000000D+00 E= 3.433558D-01 - MO Center= -1.3D-01, -9.6D-15, -6.1D-01, r^2= 2.9D+00 + MO Center= -1.3D-01, 7.2D-15, -6.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.071758 2 H s 19 -1.737796 3 H s @@ -40706,7 +41586,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.261116 1 O px Vector 8 Occ=0.000000D+00 E= 1.091516D+00 - MO Center= 3.1D-01, -2.2D-14, 3.5D-01, r^2= 1.1D+00 + MO Center= 3.1D-01, 3.7D-14, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.378241 1 O px 16 0.766796 2 H s @@ -40716,7 +41596,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.161532 1 O px 12 0.155712 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.125075D+00 - MO Center= -2.2D-01, 5.3D-14, 3.6D-01, r^2= 1.1D+00 + MO Center= -2.2D-01, 2.1D-14, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.932926 1 O pz 7 -0.768395 1 O px @@ -40726,13 +41606,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.209423 1 O dyy 12 -0.174169 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.163130D+00 - MO Center= -3.0D-03, 9.6D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -3.0D-03, 1.3D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037714 1 O py 4 -0.960822 1 O py Vector 11 Occ=0.000000D+00 E= 1.427053D+00 - MO Center= 2.2D-02, -6.3D-14, -1.4D-01, r^2= 1.0D+00 + MO Center= 2.2D-02, -4.3D-15, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.182375 1 O s 17 -1.160358 2 H s @@ -40742,7 +41622,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.492094 1 O dxx 2 -0.468454 1 O s Vector 12 Occ=0.000000D+00 E= 1.460433D+00 - MO Center= 4.0D-01, -1.6D-14, -3.4D-01, r^2= 1.4D+00 + MO Center= 4.0D-01, 4.1D-14, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.913666 1 O s 2 -1.515037 1 O s @@ -40752,7 +41632,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.406551 1 O dzz 13 -0.387692 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.603183D+00 - MO Center= -4.4D-01, -4.1D-14, -1.9D-01, r^2= 7.9D-01 + MO Center= -4.4D-01, -5.0D-14, -1.9D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.376194 1 O s 17 -1.356012 2 H s @@ -40762,14 +41642,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.380318 1 O pz 19 0.326344 3 H s Vector 14 Occ=0.000000D+00 E= 1.976000D+00 - MO Center= -2.9D-03, 8.5D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -2.9D-03, 4.6D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998950 1 O dzz 10 -0.531861 1 O dxx 13 -0.436621 1 O dyy 6 -0.268542 1 O s Vector 15 Occ=0.000000D+00 E= 1.983485D+00 - MO Center= -2.3D-03, -2.6D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -2.3D-03, -1.0D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.725550 1 O dxy @@ -40781,9 +41661,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.337823611336 0.000000000000 0.254765251745 - 0.000000000000 3.956395578513 0.000000000000 - 0.254765251745 0.000000000000 2.618571967177 + 1.337823611574 0.000000000000 0.254765251893 + 0.000000000000 3.956395578104 0.000000000000 + 0.254765251893 0.000000000000 2.618571966530 Mulliken analysis of the total density -------------------------------------- @@ -40799,7 +41679,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.047993 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -40824,19 +41704,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7746742984 A.U. - DMX 0.0479929465 DMXEFC 0.0000000000 + Dipole moment 0.7746742985 A.U. + DMX 0.0479929466 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.7731862297 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7746742984 A.U. + Total dipole 0.7746742985 A.U. - Dipole moment 1.9690405450 Debye(s) - DMX 0.1219868244 DMXEFC 0.0000000000 + Dipole moment 1.9690405451 Debye(s) + DMX 0.1219868245 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9652582228 DMZEFC 0.0000000000 + DMZ -1.9652582230 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9690405450 DEBYE(S) + Total dipole 1.9690405451 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -40854,8 +41734,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -40869,7 +41749,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 23.1s + Forming initial guess at 44.5s Loading old vectors from job with title : @@ -40877,7 +41757,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 23.1s + Starting SCF solution at 44.5s @@ -40892,75 +41772,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9128968196 1.65D-01 5.34D-02 21.6 - 2 -75.9143486134 8.38D-03 3.45D-03 21.6 - 3 -75.9143554624 2.13D-05 9.13D-06 21.7 - 4 -75.9143554625 4.05D-08 2.54D-08 21.7 + 1 -75.9128968196 1.65D-01 5.34D-02 44.2 + 2 -75.9143486134 8.38D-03 3.45D-03 44.3 + 3 -75.9143554624 2.13D-05 9.13D-06 44.3 + 4 -75.9143554624 4.05D-08 2.54D-08 44.4 Final RHF results ------------------ - Total SCF energy = -75.914355462467 - One-electron energy = -126.383878294581 - Two-electron energy = 39.286975235770 - Nuclear repulsion energy = 11.182547596344 + Total SCF energy = -75.914355462433 + One-electron energy = -126.383878294796 + Two-electron energy = 39.286975235851 + Nuclear repulsion energy = 11.182547596511 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5267 - 2 -1.4517 - 3 -0.8123 - 4 -0.5998 - 5 -0.5145 - 6 0.2383 - 7 0.3387 - 8 1.0853 - 9 1.1263 - 10 1.1648 - 11 1.3860 - 12 1.4493 - 13 1.5499 - 14 1.9826 - 15 1.9911 + 1 -20.5267 + 2 -1.4517 + 3 -0.8123 + 4 -0.5998 + 5 -0.5145 + 6 0.2383 + 7 0.3387 + 8 1.0853 + 9 1.1263 + 10 1.1648 + 11 1.3860 + 12 1.4493 + 13 1.5499 + 14 1.9826 + 15 1.9911 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.451705D+00 - MO Center= -4.8D-02, 4.4D-14, -1.0D-01, r^2= 4.5D-01 + MO Center= -4.8D-02, 2.1D-14, -1.0D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473353 1 O s 6 0.340830 1 O s 1 -0.208128 1 O s 16 0.199930 2 H s Vector 3 Occ=2.000000D+00 E=-8.123286D-01 - MO Center= 6.6D-02, 3.0D-14, -7.4D-02, r^2= 6.2D-01 + MO Center= 6.6D-02, 8.9D-15, -7.4D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.540063 1 O px 7 0.258399 1 O px 16 -0.257176 2 H s 18 0.245277 3 H s Vector 4 Occ=2.000000D+00 E=-5.997686D-01 - MO Center= 1.4D-03, -1.2D-13, 2.4D-01, r^2= 5.9D-01 + MO Center= 1.4D-03, -2.9D-14, 2.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.574970 1 O pz 9 0.394665 1 O pz 6 0.348283 1 O s 2 0.171598 1 O s Vector 5 Occ=2.000000D+00 E=-5.144989D-01 - MO Center= -7.2D-03, -1.4D-13, 7.9D-02, r^2= 6.0D-01 + MO Center= -7.2D-03, -1.2D-13, 7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640400 1 O py 8 0.510216 1 O py Vector 6 Occ=0.000000D+00 E= 2.382512D-01 - MO Center= 1.6D-01, 3.8D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= 1.6D-01, 1.6D-14, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.785749 1 O s 19 -1.247709 3 H s @@ -40968,7 +41848,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.150377 1 O pz Vector 7 Occ=0.000000D+00 E= 3.387296D-01 - MO Center= -1.5D-01, -9.6D-15, -6.1D-01, r^2= 2.8D+00 + MO Center= -1.5D-01, 7.8D-15, -6.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.976765 2 H s 19 -1.625797 3 H s @@ -40976,7 +41856,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.271275 1 O px Vector 8 Occ=0.000000D+00 E= 1.085285D+00 - MO Center= 2.5D-01, -1.7D-14, 2.7D-01, r^2= 1.1D+00 + MO Center= 2.5D-01, 2.6D-14, 2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.367214 1 O px 18 -0.769090 3 H s @@ -40985,23 +41865,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.225003 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.126325D+00 - MO Center= -1.1D-01, 7.7D-14, 4.2D-01, r^2= 1.2D+00 + MO Center= -1.1D-01, 6.1D-14, 4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.013701 1 O pz 6 0.858291 1 O s - 5 -0.692359 1 O pz 18 0.593441 3 H s - 2 -0.593137 1 O s 7 -0.321623 1 O px + 5 -0.692359 1 O pz 2 -0.593137 1 O s + 18 0.593441 3 H s 7 -0.321623 1 O px 15 -0.249894 1 O dzz 13 -0.246587 1 O dyy 10 -0.187074 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.164760D+00 - MO Center= -3.3D-03, 7.1D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -3.3D-03, -1.5D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036810 1 O py 4 -0.961953 1 O py Vector 11 Occ=0.000000D+00 E= 1.385987D+00 - MO Center= 1.8D-01, -6.6D-14, -1.4D-01, r^2= 9.9D-01 + MO Center= 1.8D-01, -3.2D-14, -1.4D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.005520 1 O px 6 -0.916996 1 O s @@ -41011,7 +41891,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.320829 1 O dxx 9 0.217923 1 O pz Vector 12 Occ=0.000000D+00 E= 1.449328D+00 - MO Center= 2.3D-01, -1.4D-14, -3.4D-01, r^2= 1.5D+00 + MO Center= 2.3D-01, 6.4D-14, -3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.162148 1 O s 2 -1.535658 1 O s @@ -41021,7 +41901,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.359084 1 O px 13 -0.331604 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.549907D+00 - MO Center= -4.8D-01, -3.3D-14, -2.0D-01, r^2= 8.5D-01 + MO Center= -4.8D-01, -3.7D-14, -2.0D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.451781 1 O s 17 -1.428416 2 H s @@ -41031,14 +41911,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.365985 1 O pz 13 -0.363026 1 O dyy Vector 14 Occ=0.000000D+00 E= 1.982559D+00 - MO Center= -2.9D-03, 8.4D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -2.9D-03, 4.6D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003957 1 O dzz 10 -0.543318 1 O dxx 13 -0.417549 1 O dyy 6 -0.282496 1 O s Vector 15 Occ=0.000000D+00 E= 1.991138D+00 - MO Center= -1.6D-03, -2.7D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.6D-03, -9.9D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.722928 1 O dxy 14 0.176664 1 O dyz @@ -41050,9 +41930,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.464848107397 0.000000000000 0.266565011538 - 0.000000000000 4.328848224284 0.000000000000 - 0.266565011538 0.000000000000 2.864000116888 + 1.464848107692 0.000000000000 0.266565011703 + 0.000000000000 4.328848224203 0.000000000000 + 0.266565011703 0.000000000000 2.864000116510 Mulliken analysis of the total density -------------------------------------- @@ -41068,7 +41948,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.046047 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -41096,16 +41976,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7939804721 A.U. DMX 0.0460466035 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7926441196 DMZEFC 0.0000000000 + DMZ -0.7926441197 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7939804721 A.U. - Dipole moment 2.0181123145 Debye(s) + Dipole moment 2.0181123147 Debye(s) DMX 0.1170396765 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0147156197 DMZEFC 0.0000000000 + DMZ -2.0147156198 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0181123145 DEBYE(S) + Total dipole 2.0181123147 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -41123,8 +42003,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -41138,7 +42018,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 23.2s + Forming initial guess at 44.8s Loading old vectors from job with title : @@ -41146,7 +42026,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 23.2s + Starting SCF solution at 44.8s @@ -41161,75 +42041,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9519214785 1.54D-01 6.20D-02 21.7 - 2 -75.9532437415 8.34D-03 3.53D-03 21.8 - 3 -75.9532508525 2.35D-05 1.07D-05 21.8 - 4 -75.9532508526 5.25D-08 3.21D-08 21.9 + 1 -75.9519214785 1.54D-01 6.20D-02 44.5 + 2 -75.9532437415 8.34D-03 3.53D-03 44.5 + 3 -75.9532508525 2.35D-05 1.07D-05 44.6 + 4 -75.9532508526 5.25D-08 3.21D-08 44.7 Final RHF results ------------------ - Total SCF energy = -75.953250852568 - One-electron energy = -125.615096621663 - Two-electron energy = 38.956257052403 - Nuclear repulsion energy = 10.705588716693 + Total SCF energy = -75.953250852570 + One-electron energy = -125.615096621196 + Two-electron energy = 38.956257052193 + Nuclear repulsion energy = 10.705588716434 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5333 - 2 -1.4257 - 3 -0.7890 - 4 -0.5931 - 5 -0.5102 - 6 0.2333 - 7 0.3332 - 8 1.0740 - 9 1.1294 - 10 1.1660 - 11 1.3423 - 12 1.4422 - 13 1.5023 - 14 1.9902 - 15 1.9994 + 1 -20.5333 + 2 -1.4257 + 3 -0.7890 + 4 -0.5931 + 5 -0.5102 + 6 0.2333 + 7 0.3332 + 8 1.0740 + 9 1.1294 + 10 1.1660 + 11 1.3423 + 12 1.4422 + 13 1.5023 + 14 1.9902 + 15 1.9994 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.425700D+00 - MO Center= -4.7D-02, 4.6D-14, -9.3D-02, r^2= 4.6D-01 + MO Center= -4.7D-02, 2.1D-14, -9.3D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473659 1 O s 6 0.364363 1 O s 1 -0.207855 1 O s 16 0.188220 2 H s Vector 3 Occ=2.000000D+00 E=-7.889857D-01 - MO Center= 6.2D-02, 3.0D-14, -7.8D-02, r^2= 6.5D-01 + MO Center= 6.2D-02, 8.4D-15, -7.8D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.532110 1 O px 7 0.270363 1 O px 16 -0.253202 2 H s 18 0.239351 3 H s Vector 4 Occ=2.000000D+00 E=-5.930791D-01 - MO Center= 4.5D-03, -1.2D-13, 2.3D-01, r^2= 6.1D-01 + MO Center= 4.5D-03, -2.6D-14, 2.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.570811 1 O pz 9 0.398001 1 O pz 6 0.343212 1 O s 2 0.169498 1 O s Vector 5 Occ=2.000000D+00 E=-5.101949D-01 - MO Center= -7.2D-03, -1.4D-13, 8.3D-02, r^2= 6.0D-01 + MO Center= -7.2D-03, -1.2D-13, 8.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639435 1 O py 8 0.511349 1 O py Vector 6 Occ=0.000000D+00 E= 2.332720D-01 - MO Center= 1.8D-01, 3.5D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= 1.8D-01, 1.2D-14, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.701487 1 O s 19 -1.228970 3 H s @@ -41237,7 +42117,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.163707 1 O pz Vector 7 Occ=0.000000D+00 E= 3.332464D-01 - MO Center= -1.8D-01, -9.6D-15, -6.2D-01, r^2= 2.8D+00 + MO Center= -1.8D-01, 8.3D-15, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.889116 2 H s 19 -1.520685 3 H s @@ -41245,7 +42125,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.281802 1 O px Vector 8 Occ=0.000000D+00 E= 1.074025D+00 - MO Center= 2.2D-01, -1.1D-14, 1.8D-01, r^2= 1.2D+00 + MO Center= 2.2D-01, 1.7D-14, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.223845 1 O px 18 -0.886084 3 H s @@ -41259,28 +42139,28 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ----- ------------ --------------- ----- ------------ --------------- 6 1.038921 1 O s 9 1.003692 1 O pz 5 -0.711079 1 O pz 2 -0.667078 1 O s - 18 0.464552 3 H s 15 -0.272234 1 O dzz - 13 -0.271836 1 O dyy 19 -0.236089 3 H s + 18 0.464552 3 H s 13 -0.271836 1 O dyy + 15 -0.272234 1 O dzz 19 -0.236089 3 H s 16 0.224870 2 H s 10 -0.204488 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165974D+00 - MO Center= -3.5D-03, 2.8D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -3.5D-03, -5.2D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036206 1 O py 4 -0.962685 1 O py Vector 11 Occ=0.000000D+00 E= 1.342317D+00 - MO Center= 1.7D-01, -5.9D-14, -1.5D-01, r^2= 1.0D+00 + MO Center= 1.7D-01, -4.0D-14, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.960441 1 O px 19 -0.841224 3 H s 16 0.743721 2 H s 18 0.718337 3 H s 6 -0.505438 1 O s 3 -0.489870 1 O px - 17 0.480922 2 H s 5 0.479855 1 O pz + 5 0.479855 1 O pz 17 0.480922 2 H s 10 0.259421 1 O dxx 13 -0.202343 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.442168D+00 - MO Center= 2.1D-01, -1.3D-14, -3.3D-01, r^2= 1.4D+00 + MO Center= 2.1D-01, 6.7D-14, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.940026 1 O s 2 -1.447888 1 O s @@ -41290,7 +42170,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.386888 1 O dzz 3 -0.375134 1 O px Vector 13 Occ=0.000000D+00 E= 1.502288D+00 - MO Center= -5.1D-01, -2.9D-14, -2.1D-01, r^2= 9.5D-01 + MO Center= -5.1D-01, -2.4D-14, -2.1D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.689836 1 O s 17 -1.511878 2 H s @@ -41300,14 +42180,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.335350 1 O dxz 9 -0.329894 1 O pz Vector 14 Occ=0.000000D+00 E= 1.990204D+00 - MO Center= -2.9D-03, 8.3D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -2.9D-03, 4.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007248 1 O dzz 10 -0.550808 1 O dxx 13 -0.404598 1 O dyy 6 -0.282649 1 O s Vector 15 Occ=0.000000D+00 E= 1.999364D+00 - MO Center= -9.6D-04, -2.7D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -9.6D-04, -9.7D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.720308 1 O dxy 14 0.200640 1 O dyz @@ -41319,9 +42199,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.597658445944 0.000000000000 0.278364772817 - 0.000000000000 4.718127853045 0.000000000000 - 0.278364772817 0.000000000000 3.120469407102 + 1.597658446301 0.000000000000 0.278364772999 + 0.000000000000 4.718127853321 0.000000000000 + 0.278364772999 0.000000000000 3.120469407021 Mulliken analysis of the total density -------------------------------------- @@ -41337,7 +42217,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.043695 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -41362,19 +42242,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8122321086 A.U. + Dipole moment 0.8122321087 A.U. DMX 0.0436952463 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8110559313 DMZEFC 0.0000000000 + DMZ -0.8110559314 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8122321086 A.U. + Total dipole 0.8122321087 A.U. - Dipole moment 2.0645036979 Debye(s) + Dipole moment 2.0645036980 Debye(s) DMX 0.1110630774 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0615141308 DMZEFC 0.0000000000 + DMZ -2.0615141309 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0645036979 DEBYE(S) + Total dipole 2.0645036980 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -41392,8 +42272,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -41407,7 +42287,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 23.4s + Forming initial guess at 45.0s Loading old vectors from job with title : @@ -41415,7 +42295,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 23.4s + Starting SCF solution at 45.0s @@ -41430,62 +42310,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9781135744 1.44D-01 5.99D-02 21.9 - 2 -75.9793156213 8.27D-03 3.59D-03 21.9 - 3 -75.9793229298 2.59D-05 1.20D-05 22.0 - 4 -75.9793229299 6.47D-08 3.98D-08 22.0 + 1 -75.9781135744 1.44D-01 5.99D-02 44.8 + 2 -75.9793156213 8.27D-03 3.59D-03 44.8 + 3 -75.9793229298 2.59D-05 1.20D-05 44.9 + 4 -75.9793229298 6.47D-08 3.98D-08 45.0 Final RHF results ------------------ - Total SCF energy = -75.979322929872 - One-electron energy = -124.891951720982 - Two-electron energy = 38.644839863495 - Nuclear repulsion energy = 10.267788927616 + Total SCF energy = -75.979322929837 + One-electron energy = -124.891951721707 + Two-electron energy = 38.644839863799 + Nuclear repulsion energy = 10.267788928070 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5402 - 2 -1.4015 - 3 -0.7666 - 4 -0.5864 - 5 -0.5063 - 6 0.2276 - 7 0.3269 - 8 1.0598 - 9 1.1324 - 10 1.1669 - 11 1.2982 - 12 1.4348 - 13 1.4643 - 14 1.9985 - 15 2.0079 + 1 -20.5402 + 2 -1.4015 + 3 -0.7666 + 4 -0.5864 + 5 -0.5063 + 6 0.2276 + 7 0.3269 + 8 1.0598 + 9 1.1324 + 10 1.1669 + 11 1.2982 + 12 1.4348 + 13 1.4643 + 14 1.9985 + 15 2.0079 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.401536D+00 - MO Center= -4.6D-02, 4.8D-14, -8.4D-02, r^2= 4.7D-01 + MO Center= -4.6D-02, 2.1D-14, -8.4D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473959 1 O s 6 0.386061 1 O s 1 -0.207964 1 O s 16 0.177218 2 H s Vector 3 Occ=2.000000D+00 E=-7.666125D-01 - MO Center= 5.8D-02, 3.0D-14, -8.2D-02, r^2= 6.8D-01 + MO Center= 5.8D-02, 7.9D-15, -8.2D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.524552 1 O px 7 0.280781 1 O px 16 -0.249851 2 H s 18 0.233555 3 H s Vector 4 Occ=2.000000D+00 E=-5.864380D-01 - MO Center= 8.1D-03, -1.2D-13, 2.1D-01, r^2= 6.3D-01 + MO Center= 8.1D-03, -2.2D-14, 2.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.566528 1 O pz 9 0.400514 1 O pz @@ -41493,13 +42373,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.150199 3 H s Vector 5 Occ=2.000000D+00 E=-5.063287D-01 - MO Center= -7.2D-03, -1.5D-13, 8.6D-02, r^2= 6.0D-01 + MO Center= -7.2D-03, -1.3D-13, 8.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638959 1 O py 8 0.511951 1 O py Vector 6 Occ=0.000000D+00 E= 2.276130D-01 - MO Center= 2.0D-01, 3.3D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= 2.0D-01, 8.7D-15, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.617329 1 O s 19 -1.208556 3 H s @@ -41507,7 +42387,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.177297 1 O pz Vector 7 Occ=0.000000D+00 E= 3.269121D-01 - MO Center= -2.1D-01, -9.3D-15, -6.2D-01, r^2= 2.8D+00 + MO Center= -2.1D-01, 8.9D-15, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.807520 2 H s 19 -1.421859 3 H s @@ -41515,7 +42395,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.292527 1 O px Vector 8 Occ=0.000000D+00 E= 1.059796D+00 - MO Center= 2.3D-01, -8.3D-15, 1.0D-01, r^2= 1.2D+00 + MO Center= 2.3D-01, 1.2D-14, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.043933 1 O px 18 -0.954281 3 H s @@ -41534,13 +42414,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.288519 1 O dzz 10 -0.214891 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.166852D+00 - MO Center= -3.8D-03, -3.5D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -3.8D-03, -1.1D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035873 1 O py 4 -0.963068 1 O py Vector 11 Occ=0.000000D+00 E= 1.298217D+00 - MO Center= 9.3D-02, -4.2D-14, -1.6D-01, r^2= 1.0D+00 + MO Center= 9.3D-02, -3.5D-14, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.854640 1 O px 16 0.842980 2 H s @@ -41550,7 +42430,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.221803 2 H s 13 -0.199333 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.434789D+00 - MO Center= 2.6D-01, -4.4D-15, -2.7D-01, r^2= 1.3D+00 + MO Center= 2.6D-01, 6.2D-14, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.345797 1 O s 2 -1.222731 1 O s @@ -41560,7 +42440,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.333514 1 O dzz 17 -0.317386 2 H s Vector 13 Occ=0.000000D+00 E= 1.464274D+00 - MO Center= -5.5D-01, -3.6D-14, -2.4D-01, r^2= 1.1D+00 + MO Center= -5.5D-01, -6.7D-15, -2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.401957 1 O s 17 -1.608462 2 H s @@ -41570,14 +42450,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.323693 1 O dyy 15 -0.269237 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.998516D+00 - MO Center= -2.8D-03, 8.3D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -2.8D-03, 4.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009320 1 O dzz 10 -0.556030 1 O dxx 13 -0.395850 1 O dyy 6 -0.273953 1 O s Vector 15 Occ=0.000000D+00 E= 2.007932D+00 - MO Center= -4.8D-04, -2.8D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -4.8D-04, -9.5D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.717813 1 O dxy 14 0.221029 1 O dyz @@ -41589,9 +42469,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.736254626976 0.000000000000 0.290164535582 - 0.000000000000 5.124234464796 0.000000000000 - 0.290164535582 0.000000000000 3.387979837820 + 1.736254627038 0.000000000000 0.290164535752 + 0.000000000000 5.124234464402 0.000000000000 + 0.290164535752 0.000000000000 3.387979837364 Mulliken analysis of the total density -------------------------------------- @@ -41607,7 +42487,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.041008 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -41633,18 +42513,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8292180496 A.U. - DMX 0.0410076267 DMXEFC 0.0000000000 + DMX 0.0410076268 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8282034462 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8292180496 A.U. - Dipole moment 2.1076779797 Debye(s) + Dipole moment 2.1076779798 Debye(s) DMX 0.1042317783 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.1050990957 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1076779797 DEBYE(S) + Total dipole 2.1076779798 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -41662,8 +42542,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -41677,7 +42557,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 23.5s + Forming initial guess at 45.3s Loading old vectors from job with title : @@ -41685,7 +42565,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 23.5s + Starting SCF solution at 45.3s @@ -41700,62 +42580,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9941355341 1.34D-01 5.18D-02 22.0 - 2 -75.9952280463 8.18D-03 3.65D-03 22.0 - 3 -75.9952354986 2.81D-05 1.34D-05 22.1 - 4 -75.9952354987 8.20D-08 4.89D-08 22.1 + 1 -75.9941355341 1.34D-01 5.18D-02 45.0 + 2 -75.9952280463 8.18D-03 3.65D-03 45.1 + 3 -75.9952354986 2.81D-05 1.34D-05 45.2 + 4 -75.9952354987 8.20D-08 4.89D-08 45.3 Final RHF results ------------------ - Total SCF energy = -75.995235498687 - One-electron energy = -124.210772517609 - Two-electron energy = 38.351035922147 - Nuclear repulsion energy = 9.864501096775 + Total SCF energy = -75.995235498673 + One-electron energy = -124.210772517700 + Two-electron energy = 38.351035922182 + Nuclear repulsion energy = 9.864501096845 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5472 - 2 -1.3792 - 3 -0.7452 - 4 -0.5798 - 5 -0.5029 - 6 0.2213 - 7 0.3197 - 8 1.0439 - 9 1.1344 - 10 1.1675 - 11 1.2543 - 12 1.4208 - 13 1.4427 - 14 2.0072 - 15 2.0166 + 1 -20.5472 + 2 -1.3792 + 3 -0.7452 + 4 -0.5798 + 5 -0.5029 + 6 0.2213 + 7 0.3197 + 8 1.0439 + 9 1.1344 + 10 1.1675 + 11 1.2543 + 12 1.4208 + 13 1.4427 + 14 2.0072 + 15 2.0166 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.379207D+00 - MO Center= -4.4D-02, 5.1D-14, -7.5D-02, r^2= 4.8D-01 + MO Center= -4.4D-02, 2.0D-14, -7.5D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474404 1 O s 6 0.405900 1 O s 1 -0.208385 1 O s 16 0.166860 2 H s Vector 3 Occ=2.000000D+00 E=-7.452258D-01 - MO Center= 5.3D-02, 3.0D-14, -8.7D-02, r^2= 7.1D-01 + MO Center= 5.3D-02, 7.3D-15, -8.7D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.517376 1 O px 7 0.289855 1 O px 16 -0.246979 2 H s 18 0.227814 3 H s Vector 4 Occ=2.000000D+00 E=-5.798446D-01 - MO Center= 1.2D-02, -1.2D-13, 2.0D-01, r^2= 6.5D-01 + MO Center= 1.2D-02, -1.8D-14, 2.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.562115 1 O pz 9 0.402282 1 O pz @@ -41763,13 +42643,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.153262 3 H s Vector 5 Occ=2.000000D+00 E=-5.028973D-01 - MO Center= -7.2D-03, -1.5D-13, 9.0D-02, r^2= 6.0D-01 + MO Center= -7.2D-03, -1.3D-13, 9.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638917 1 O py 8 0.512081 1 O py Vector 6 Occ=0.000000D+00 E= 2.212687D-01 - MO Center= 2.2D-01, 3.0D-14, -6.5D-01, r^2= 2.5D+00 + MO Center= 2.2D-01, 5.5D-15, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.533642 1 O s 19 -1.186353 3 H s @@ -41777,7 +42657,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.191032 1 O pz Vector 7 Occ=0.000000D+00 E= 3.197449D-01 - MO Center= -2.4D-01, -9.0D-15, -6.2D-01, r^2= 2.7D+00 + MO Center= -2.4D-01, 9.3D-15, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.730867 2 H s 19 -1.328929 3 H s @@ -41785,7 +42665,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.303284 1 O px Vector 8 Occ=0.000000D+00 E= 1.043910D+00 - MO Center= 2.8D-01, -7.5D-15, 1.8D-02, r^2= 1.3D+00 + MO Center= 2.8D-01, 8.9D-15, 1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.999283 3 H s 7 -0.863083 1 O px @@ -41793,7 +42673,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.312071 1 O dxz 6 0.223584 1 O s Vector 9 Occ=0.000000D+00 E= 1.134428D+00 - MO Center= 8.0D-02, 2.3D-13, 4.7D-01, r^2= 1.2D+00 + MO Center= 8.0D-02, 2.1D-13, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.366754 1 O s 9 0.905423 1 O pz @@ -41803,13 +42683,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.302819 1 O dzz 10 -0.220888 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167458D+00 - MO Center= -4.0D-03, -1.3D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -4.0D-03, -1.7D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035784 1 O py 4 -0.963143 1 O py Vector 11 Occ=0.000000D+00 E= 1.254263D+00 - MO Center= -2.3D-02, -5.3D-15, -1.6D-01, r^2= 1.1D+00 + MO Center= -2.3D-02, -1.6D-14, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.913557 2 H s 7 0.718558 1 O px @@ -41819,7 +42699,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.178242 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.420774D+00 - MO Center= 1.2D-01, 1.4D-14, -9.8D-02, r^2= 1.2D+00 + MO Center= 1.2D-01, 2.6D-14, -9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.520285 1 O s 7 1.219861 1 O px @@ -41829,7 +42709,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.350409 1 O dxx 18 -0.152854 3 H s Vector 13 Occ=0.000000D+00 E= 1.442728D+00 - MO Center= -3.7D-01, -5.5D-14, -3.6D-01, r^2= 1.4D+00 + MO Center= -3.7D-01, 3.7D-14, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.633448 1 O s 17 -1.470512 2 H s @@ -41839,14 +42719,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.390202 1 O dzz 13 -0.347272 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.007157D+00 - MO Center= -2.8D-03, 8.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -2.8D-03, 4.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010485 1 O dzz 10 -0.560078 1 O dxx 13 -0.389881 1 O dyy 6 -0.259928 1 O s Vector 15 Occ=0.000000D+00 E= 2.016635D+00 - MO Center= -1.2D-04, -2.8D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.2D-04, -9.5D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.715523 1 O dxy 14 0.238177 1 O dyz @@ -41854,13 +42734,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.880636650495 0.000000000000 0.301964299835 - 0.000000000000 5.547168059537 0.000000000000 - 0.301964299835 0.000000000000 3.666531409041 + 1.880636650611 0.000000000000 0.301964300021 + 0.000000000000 5.547168059519 0.000000000000 + 0.301964300021 0.000000000000 3.666531408907 Mulliken analysis of the total density -------------------------------------- @@ -41876,7 +42756,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.038046 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -41899,7 +42779,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8447701619 A.U. DMX 0.0380464964 DMXEFC 0.0000000000 @@ -41911,7 +42791,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 2.1472078049 Debye(s) DMX 0.0967052789 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1450290083 DMZEFC 0.0000000000 + DMZ -2.1450290084 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1472078049 DEBYE(S) @@ -41931,8 +42811,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -41946,7 +42826,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 23.7s + Forming initial guess at 45.6s Loading old vectors from job with title : @@ -41954,7 +42834,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 23.7s + Starting SCF solution at 45.6s @@ -41969,62 +42849,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0021090282 1.25D-01 4.90D-02 22.2 - 2 -76.0031028595 8.06D-03 3.70D-03 22.2 - 3 -76.0031104367 3.27D-05 1.55D-05 22.2 - 4 -76.0031104368 2.30D-08 9.10D-09 22.3 + 1 -76.0021090282 1.25D-01 4.90D-02 45.3 + 2 -76.0031028595 8.06D-03 3.70D-03 45.4 + 3 -76.0031104367 3.27D-05 1.55D-05 45.4 + 4 -76.0031104368 2.30D-08 9.10D-09 45.6 Final RHF results ------------------ - Total SCF energy = -76.003110436828 - One-electron energy = -123.568184420761 - Two-electron energy = 38.073286511876 - Nuclear repulsion energy = 9.491787472057 + Total SCF energy = -76.003110436822 + One-electron energy = -123.568184420290 + Two-electron energy = 38.073286511670 + Nuclear repulsion energy = 9.491787471798 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5541 - 2 -1.3587 - 3 -0.7248 - 4 -0.5733 - 5 -0.4999 - 6 0.2143 - 7 0.3118 - 8 1.0273 - 9 1.1345 - 10 1.1678 - 11 1.2120 - 12 1.4014 - 13 1.4355 - 14 2.0159 - 15 2.0253 + 1 -20.5541 + 2 -1.3587 + 3 -0.7248 + 4 -0.5733 + 5 -0.4999 + 6 0.2143 + 7 0.3118 + 8 1.0273 + 9 1.1345 + 10 1.1678 + 11 1.2120 + 12 1.4014 + 13 1.4355 + 14 2.0159 + 15 2.0253 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.358679D+00 - MO Center= -4.3D-02, 5.3D-14, -6.5D-02, r^2= 4.9D-01 + MO Center= -4.3D-02, 2.0D-14, -6.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475095 1 O s 6 0.423906 1 O s 1 -0.209055 1 O s 16 0.157079 2 H s Vector 3 Occ=2.000000D+00 E=-7.248318D-01 - MO Center= 4.7D-02, 3.0D-14, -9.1D-02, r^2= 7.4D-01 + MO Center= 4.7D-02, 6.6D-15, -9.1D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.510562 1 O px 7 0.297755 1 O px 16 -0.244472 2 H s 18 0.222073 3 H s Vector 4 Occ=2.000000D+00 E=-5.732986D-01 - MO Center= 1.7D-02, -1.2D-13, 1.8D-01, r^2= 6.8D-01 + MO Center= 1.7D-02, -1.3D-14, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557567 1 O pz 9 0.403383 1 O pz @@ -42032,13 +42912,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.156458 3 H s Vector 5 Occ=2.000000D+00 E=-4.998971D-01 - MO Center= -7.1D-03, -1.6D-13, 9.3D-02, r^2= 6.0D-01 + MO Center= -7.1D-03, -1.4D-13, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639256 1 O py 8 0.511796 1 O py Vector 6 Occ=0.000000D+00 E= 2.142517D-01 - MO Center= 2.4D-01, 2.8D-14, -6.4D-01, r^2= 2.5D+00 + MO Center= 2.4D-01, 2.8D-15, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.450842 1 O s 19 -1.162329 3 H s @@ -42046,7 +42926,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.204786 1 O pz Vector 7 Occ=0.000000D+00 E= 3.117743D-01 - MO Center= -2.6D-01, -8.5D-15, -6.2D-01, r^2= 2.7D+00 + MO Center= -2.6D-01, 9.5D-15, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.658241 2 H s 19 -1.241671 3 H s @@ -42054,7 +42934,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.313920 1 O px Vector 8 Occ=0.000000D+00 E= 1.027347D+00 - MO Center= 3.4D-01, -7.7D-15, -6.5D-02, r^2= 1.3D+00 + MO Center= 3.4D-01, 6.5D-15, -6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.031374 3 H s 7 -0.693623 1 O px @@ -42063,7 +42943,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.154076 2 H s Vector 9 Occ=0.000000D+00 E= 1.134477D+00 - MO Center= 1.1D-01, 2.9D-13, 4.2D-01, r^2= 1.3D+00 + MO Center= 1.1D-01, 2.5D-13, 4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.502192 1 O s 2 -0.853936 1 O s @@ -42073,13 +42953,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.314579 1 O dzz 17 -0.252087 2 H s Vector 10 Occ=0.000000D+00 E= 1.167845D+00 - MO Center= -4.3D-03, -2.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -4.3D-03, -2.6D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035911 1 O py 4 -0.962952 1 O py Vector 11 Occ=0.000000D+00 E= 1.212001D+00 - MO Center= -1.5D-01, 9.6D-14, -1.3D-01, r^2= 1.1D+00 + MO Center= -1.5D-01, 4.0D-14, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.933836 2 H s 5 0.626683 1 O pz @@ -42089,7 +42969,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.154880 1 O px 9 -0.152085 1 O pz Vector 12 Occ=0.000000D+00 E= 1.401360D+00 - MO Center= -4.8D-02, 1.1D-14, -1.2D-02, r^2= 1.3D+00 + MO Center= -4.8D-02, 7.9D-15, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.430071 1 O px 3 -1.015754 1 O px @@ -42098,7 +42978,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.207426 1 O pz 10 -0.152770 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.435480D+00 - MO Center= -1.6D-01, -5.3D-14, -3.9D-01, r^2= 1.4D+00 + MO Center= -1.6D-01, 5.7D-14, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.738464 1 O s 2 -1.479775 1 O s @@ -42108,14 +42988,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.316660 1 O dyy 18 -0.307648 3 H s Vector 14 Occ=0.000000D+00 E= 2.015859D+00 - MO Center= -2.7D-03, 8.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -2.7D-03, 4.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010955 1 O dzz 10 -0.563636 1 O dxx 13 -0.385669 1 O dyy 6 -0.243004 1 O s Vector 15 Occ=0.000000D+00 E= 2.025293D+00 - MO Center= 1.3D-04, -2.9D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.3D-04, -9.3D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.713486 1 O dxy 14 0.252435 1 O dyz @@ -42127,9 +43007,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.030804516500 0.000000000000 0.313764065574 - 0.000000000000 5.986928637267 0.000000000000 - 0.313764065574 0.000000000000 3.956124120767 + 2.030804516675 0.000000000000 0.313764065778 + 0.000000000000 5.986928637656 0.000000000000 + 0.313764065778 0.000000000000 3.956124120980 Mulliken analysis of the total density -------------------------------------- @@ -42145,7 +43025,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.034867 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -42170,15 +43050,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8587607705 A.U. + Dipole moment 0.8587607706 A.U. DMX 0.0348672548 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8580526415 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8587607705 A.U. + Total dipole 0.8587607706 A.U. Dipole moment 2.1827686539 Debye(s) - DMX 0.0886243915 DMXEFC 0.0000000000 + DMX 0.0886243916 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.1809687558 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -42200,8 +43080,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -42215,7 +43095,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 23.8s + Forming initial guess at 45.9s Loading old vectors from job with title : @@ -42223,7 +43103,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 23.8s + Starting SCF solution at 45.9s @@ -42238,62 +43118,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0037286738 1.17D-01 5.10D-02 22.3 - 2 -76.0046341445 7.92D-03 3.74D-03 22.3 - 3 -76.0046418148 3.50D-05 1.79D-05 22.4 - 4 -76.0046418149 2.71D-08 1.05D-08 22.4 + 1 -76.0037286738 1.17D-01 5.10D-02 45.6 + 2 -76.0046341445 7.92D-03 3.74D-03 45.7 + 3 -76.0046418148 3.50D-05 1.79D-05 45.7 + 4 -76.0046418149 2.71D-08 1.05D-08 45.8 Final RHF results ------------------ - Total SCF energy = -76.004641814919 - One-electron energy = -122.961100389148 - Two-electron energy = 37.810169614826 - Nuclear repulsion energy = 9.146288959403 + Total SCF energy = -76.004641814913 + One-electron energy = -122.961100389686 + Two-electron energy = 37.810169615061 + Nuclear repulsion energy = 9.146288959712 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5609 - 2 -1.3399 - 3 -0.7054 - 4 -0.5668 - 5 -0.4973 - 6 0.2066 - 7 0.3030 - 8 1.0109 - 9 1.1300 - 10 1.1681 - 11 1.1752 - 12 1.3856 - 13 1.4318 - 14 2.0244 - 15 2.0338 + 1 -20.5609 + 2 -1.3399 + 3 -0.7054 + 4 -0.5668 + 5 -0.4973 + 6 0.2066 + 7 0.3030 + 8 1.0109 + 9 1.1300 + 10 1.1681 + 11 1.1752 + 12 1.3856 + 13 1.4318 + 14 2.0244 + 15 2.0338 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.339905D+00 - MO Center= -4.1D-02, 5.5D-14, -5.4D-02, r^2= 5.0D-01 + MO Center= -4.1D-02, 2.0D-14, -5.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476092 1 O s 6 0.440137 1 O s 1 -0.209920 1 O s Vector 3 Occ=2.000000D+00 E=-7.054264D-01 - MO Center= 4.1D-02, 3.0D-14, -9.6D-02, r^2= 7.8D-01 + MO Center= 4.1D-02, 6.0D-15, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504085 1 O px 7 0.304617 1 O px 16 -0.242249 2 H s 18 0.216289 3 H s Vector 4 Occ=2.000000D+00 E=-5.667997D-01 - MO Center= 2.3D-02, -1.2D-13, 1.6D-01, r^2= 7.1D-01 + MO Center= 2.3D-02, -9.3D-15, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.552881 1 O pz 9 0.403890 1 O pz @@ -42301,13 +43181,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.159736 3 H s Vector 5 Occ=2.000000D+00 E=-4.973221D-01 - MO Center= -7.1D-03, -1.7D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= -7.1D-03, -1.4D-13, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639926 1 O py 8 0.511149 1 O py Vector 6 Occ=0.000000D+00 E= 2.065930D-01 - MO Center= 2.6D-01, 2.6D-14, -6.4D-01, r^2= 2.5D+00 + MO Center= 2.6D-01, 4.6D-16, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.369372 1 O s 19 -1.136548 3 H s @@ -42315,7 +43195,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.218431 1 O pz Vector 7 Occ=0.000000D+00 E= 3.030411D-01 - MO Center= -2.9D-01, -8.0D-15, -6.2D-01, r^2= 2.6D+00 + MO Center= -2.9D-01, 9.7D-15, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.588918 2 H s 19 -1.159979 3 H s @@ -42323,7 +43203,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.324300 1 O px Vector 8 Occ=0.000000D+00 E= 1.010911D+00 - MO Center= 4.0D-01, -8.4D-15, -1.5D-01, r^2= 1.4D+00 + MO Center= 4.0D-01, 4.8D-15, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.055569 3 H s 19 -0.746804 3 H s @@ -42332,7 +43212,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.234662 2 H s Vector 9 Occ=0.000000D+00 E= 1.129966D+00 - MO Center= 9.5D-02, 2.5D-13, 2.2D-01, r^2= 1.5D+00 + MO Center= 9.5D-02, 2.0D-13, 2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.537785 1 O s 2 -0.884175 1 O s @@ -42342,13 +43222,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.371924 1 O dyy 7 0.319239 1 O px Vector 10 Occ=0.000000D+00 E= 1.168053D+00 - MO Center= -4.4D-03, -9.2D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -4.4D-03, -5.3D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036227 1 O py 4 -0.962530 1 O py Vector 11 Occ=0.000000D+00 E= 1.175187D+00 - MO Center= -2.4D-01, 7.9D-13, 5.0D-02, r^2= 1.1D+00 + MO Center= -2.4D-01, 3.7D-13, 5.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.831353 2 H s 5 0.740514 1 O pz @@ -42358,7 +43238,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.245646 2 H s 2 0.173140 1 O s Vector 12 Occ=0.000000D+00 E= 1.385615D+00 - MO Center= -8.4D-02, 6.6D-15, 4.3D-02, r^2= 1.3D+00 + MO Center= -8.4D-02, 4.1D-15, 4.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.491846 1 O px 3 -1.027455 1 O px @@ -42366,7 +43246,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.250913 2 H s Vector 13 Occ=0.000000D+00 E= 1.431758D+00 - MO Center= -8.2D-02, -5.1D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= -8.2D-02, 6.2D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.572340 1 O s 2 -1.427840 1 O s @@ -42376,14 +43256,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.327882 3 H s 13 -0.290714 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.024415D+00 - MO Center= -2.7D-03, 8.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -2.7D-03, 4.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010885 1 O dzz 10 -0.567117 1 O dxx 13 -0.382487 1 O dyy 6 -0.224823 1 O s Vector 15 Occ=0.000000D+00 E= 2.033757D+00 - MO Center= 2.8D-04, -2.9D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 2.8D-04, -9.3D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.711723 1 O dxy 14 0.264139 1 O dyz @@ -42391,13 +43271,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.186758224992 0.000000000000 0.325563832800 - 0.000000000000 6.443516197988 0.000000000000 - 0.325563832800 0.000000000000 4.256757972996 + 2.186758224824 0.000000000000 0.325563832991 + 0.000000000000 6.443516197626 0.000000000000 + 0.325563832991 0.000000000000 4.256757972802 Mulliken analysis of the total density -------------------------------------- @@ -42413,7 +43293,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.031519 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -42436,17 +43316,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8711009106 A.U. DMX 0.0315188251 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8705305050 DMZEFC 0.0000000000 + DMZ -0.8705305049 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8711009106 A.U. Dipole moment 2.2141343983 Debye(s) - DMX 0.0801134679 DMXEFC 0.0000000000 + DMX 0.0801134680 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.2126845609 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -42468,8 +43348,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -42483,7 +43363,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 24.0s + Forming initial guess at 46.2s Loading old vectors from job with title : @@ -42491,7 +43371,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 24.0s + Starting SCF solution at 46.2s @@ -42506,62 +43386,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0003503171 1.09D-01 4.77D-02 22.4 - 2 -76.0011768263 7.77D-03 3.75D-03 22.5 - 3 -76.0011845166 3.93D-05 2.01D-05 22.5 - 4 -76.0011845168 3.30D-08 1.38D-08 22.6 + 1 -76.0003503171 1.09D-01 4.77D-02 45.9 + 2 -76.0011768263 7.77D-03 3.75D-03 45.9 + 3 -76.0011845166 3.93D-05 2.01D-05 46.0 + 4 -76.0011845167 3.30D-08 1.38D-08 46.1 Final RHF results ------------------ - Total SCF energy = -76.001184516753 - One-electron energy = -122.386709182414 - Two-electron energy = 37.560402320043 - Nuclear repulsion energy = 8.825122345618 + Total SCF energy = -76.001184516746 + One-electron energy = -122.386709182425 + Two-electron energy = 37.560402320053 + Nuclear repulsion energy = 8.825122345627 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5676 - 2 -1.3228 - 3 -0.6870 - 4 -0.5603 - 5 -0.4952 - 6 0.1983 - 7 0.2936 - 8 0.9952 - 9 1.1122 - 10 1.1535 - 11 1.1681 - 12 1.3743 - 13 1.4291 - 14 2.0327 - 15 2.0419 + 1 -20.5676 + 2 -1.3228 + 3 -0.6870 + 4 -0.5603 + 5 -0.4952 + 6 0.1983 + 7 0.2936 + 8 0.9952 + 9 1.1122 + 10 1.1535 + 11 1.1681 + 12 1.3743 + 13 1.4291 + 14 2.0327 + 15 2.0419 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.322818D+00 - MO Center= -3.9D-02, 5.7D-14, -4.3D-02, r^2= 5.1D-01 + MO Center= -3.9D-02, 1.9D-14, -4.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477418 1 O s 6 0.454672 1 O s 1 -0.210934 1 O s Vector 3 Occ=2.000000D+00 E=-6.869964D-01 - MO Center= 3.3D-02, 3.0D-14, -1.0D-01, r^2= 8.1D-01 + MO Center= 3.3D-02, 5.2D-15, -1.0D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497917 1 O px 7 0.310554 1 O px 16 -0.240246 2 H s 18 0.210434 3 H s Vector 4 Occ=2.000000D+00 E=-5.603476D-01 - MO Center= 3.0D-02, -1.2D-13, 1.4D-01, r^2= 7.3D-01 + MO Center= 3.0D-02, -4.6D-15, 1.4D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.548051 1 O pz 9 0.403869 1 O pz @@ -42569,13 +43449,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.159108 1 O s Vector 5 Occ=2.000000D+00 E=-4.951631D-01 - MO Center= -7.0D-03, -1.7D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= -7.0D-03, -1.5D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640882 1 O py 8 0.510189 1 O py Vector 6 Occ=0.000000D+00 E= 1.983412D-01 - MO Center= 2.8D-01, 2.4D-14, -6.3D-01, r^2= 2.5D+00 + MO Center= 2.8D-01, -1.5D-15, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.289676 1 O s 19 -1.109170 3 H s @@ -42583,7 +43463,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.231842 1 O pz Vector 7 Occ=0.000000D+00 E= 2.935962D-01 - MO Center= -3.1D-01, -7.2D-15, -6.1D-01, r^2= 2.6D+00 + MO Center= -3.1D-01, 9.7D-15, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.522363 2 H s 19 -1.083805 3 H s @@ -42591,7 +43471,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.334307 1 O px Vector 8 Occ=0.000000D+00 E= 9.952303D-01 - MO Center= 4.8D-01, -9.7D-15, -2.2D-01, r^2= 1.4D+00 + MO Center= 4.8D-01, 3.1D-15, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.075030 3 H s 19 -0.858023 3 H s @@ -42600,7 +43480,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.291735 2 H s 2 -0.151788 1 O s Vector 9 Occ=0.000000D+00 E= 1.112247D+00 - MO Center= -9.8D-02, -1.7D-15, -2.1D-01, r^2= 1.5D+00 + MO Center= -9.8D-02, -3.8D-15, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.194169 1 O s 16 1.003054 2 H s @@ -42610,7 +43490,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.337506 1 O dyy 15 -0.228857 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.153465D+00 - MO Center= -1.5D-01, 2.4D-13, 4.6D-01, r^2= 9.9D-01 + MO Center= -1.5D-01, 3.1D-13, 4.6D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.329494 1 O s 5 -0.831148 1 O pz @@ -42620,13 +43500,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.164276 3 H s 7 -0.155036 1 O px Vector 11 Occ=0.000000D+00 E= 1.168112D+00 - MO Center= -4.6D-03, -1.0D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -4.6D-03, -2.4D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036706 1 O py 4 -0.961909 1 O py Vector 12 Occ=0.000000D+00 E= 1.374266D+00 - MO Center= -8.6D-02, 4.2D-15, 9.0D-02, r^2= 1.3D+00 + MO Center= -8.6D-02, 2.8D-15, 9.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.513129 1 O px 3 -1.023890 1 O px @@ -42634,7 +43514,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.157926 2 H s 6 -0.150614 1 O s Vector 13 Occ=0.000000D+00 E= 1.429095D+00 - MO Center= -5.0D-02, -5.1D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= -5.0D-02, 6.2D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.388926 1 O s 2 -1.373418 1 O s @@ -42644,14 +43524,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.340568 3 H s 16 -0.291681 2 H s Vector 14 Occ=0.000000D+00 E= 2.032669D+00 - MO Center= -2.6D-03, 7.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -2.6D-03, 4.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010391 1 O dzz 10 -0.570770 1 O dxx 13 -0.379816 1 O dyy 6 -0.206462 1 O s Vector 15 Occ=0.000000D+00 E= 2.041905D+00 - MO Center= 3.6D-04, -2.9D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 3.6D-04, -9.1D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.710237 1 O dxy 14 0.273610 1 O dyz @@ -42659,13 +43539,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.348497775969 0.000000000000 0.337363601513 - 0.000000000000 6.916930741698 0.000000000000 - 0.337363601513 0.000000000000 4.568432965729 + 2.348497775853 0.000000000000 0.337363601721 + 0.000000000000 6.916930741761 0.000000000000 + 0.337363601721 0.000000000000 4.568432965907 Mulliken analysis of the total density -------------------------------------- @@ -42681,7 +43561,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.028045 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -42704,17 +43584,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8817383438 A.U. + Dipole moment 0.8817383437 A.U. DMX 0.0280450209 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8812922238 DMZEFC 0.0000000000 + DMZ -0.8812922237 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8817383438 A.U. + Total dipole 0.8817383437 A.U. Dipole moment 2.2411722609 Debye(s) - DMX 0.0712838715 DMXEFC 0.0000000000 + DMX 0.0712838716 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.2400383284 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -42736,8 +43616,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -42751,7 +43631,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 24.1s + Forming initial guess at 46.5s Loading old vectors from job with title : @@ -42759,7 +43639,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 24.1s + Starting SCF solution at 46.5s @@ -42774,62 +43654,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9930603635 1.02D-01 4.39D-02 22.6 - 2 -75.9938160529 7.64D-03 3.76D-03 22.6 - 3 -75.9938238053 4.43D-05 2.17D-05 22.7 - 4 -75.9938238055 4.37D-08 1.75D-08 22.7 + 1 -75.9930603635 1.02D-01 4.39D-02 46.2 + 2 -75.9938160529 7.64D-03 3.76D-03 46.2 + 3 -75.9938238053 4.43D-05 2.17D-05 46.3 + 4 -75.9938238055 4.37D-08 1.75D-08 46.4 Final RHF results ------------------ - Total SCF energy = -75.993823805540 - One-electron energy = -121.842462068728 - Two-electron energy = 37.322839541110 - Nuclear repulsion energy = 8.525798722078 + Total SCF energy = -75.993823805525 + One-electron energy = -121.842462068268 + Two-electron energy = 37.322839540917 + Nuclear repulsion energy = 8.525798721825 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5742 - 2 -1.3073 - 3 -0.6695 - 4 -0.5539 - 5 -0.4934 - 6 0.1896 - 7 0.2835 - 8 0.9808 - 9 1.0827 - 10 1.1461 - 11 1.1680 - 12 1.3664 - 13 1.4269 - 14 2.0405 - 15 2.0496 + 1 -20.5742 + 2 -1.3073 + 3 -0.6695 + 4 -0.5539 + 5 -0.4934 + 6 0.1896 + 7 0.2835 + 8 0.9808 + 9 1.0827 + 10 1.1461 + 11 1.1680 + 12 1.3664 + 13 1.4269 + 14 2.0405 + 15 2.0496 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.307346D+00 - MO Center= -3.7D-02, 5.9D-14, -3.2D-02, r^2= 5.2D-01 + MO Center= -3.7D-02, 1.9D-14, -3.2D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479076 1 O s 6 0.467600 1 O s 1 -0.212053 1 O s Vector 3 Occ=2.000000D+00 E=-6.695210D-01 - MO Center= 2.4D-02, 3.0D-14, -1.0D-01, r^2= 8.4D-01 + MO Center= 2.4D-02, 4.4D-15, -1.0D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.492032 1 O px 7 0.315657 1 O px 16 -0.238420 2 H s 18 0.204487 3 H s Vector 4 Occ=2.000000D+00 E=-5.539415D-01 - MO Center= 3.8D-02, -1.2D-13, 1.3D-01, r^2= 7.7D-01 + MO Center= 3.8D-02, 1.6D-16, 1.3D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.543078 1 O pz 9 0.403376 1 O pz @@ -42837,13 +43717,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.156763 1 O s Vector 5 Occ=2.000000D+00 E=-4.934068D-01 - MO Center= -6.9D-03, -1.8D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= -6.9D-03, -1.5D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642079 1 O py 8 0.508961 1 O py Vector 6 Occ=0.000000D+00 E= 1.895598D-01 - MO Center= 3.0D-01, 2.2D-14, -6.3D-01, r^2= 2.5D+00 + MO Center= 3.0D-01, -3.1D-15, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.212175 1 O s 19 -1.080445 3 H s @@ -42851,15 +43731,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.244907 1 O pz Vector 7 Occ=0.000000D+00 E= 2.835001D-01 - MO Center= -3.3D-01, -6.4D-15, -6.1D-01, r^2= 2.6D+00 + MO Center= -3.3D-01, 9.6D-15, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.458220 2 H s 19 -1.013111 3 H s - 7 0.787555 1 O px 6 -0.343966 1 O s - 3 0.343848 1 O px + 7 0.787555 1 O px 3 0.343848 1 O px + 6 -0.343966 1 O s Vector 8 Occ=0.000000D+00 E= 9.807544D-01 - MO Center= 5.6D-01, -1.1D-14, -3.0D-01, r^2= 1.4D+00 + MO Center= 5.6D-01, 1.7D-15, -3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.092051 3 H s 19 -0.952148 3 H s @@ -42869,7 +43749,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.166506 1 O s Vector 9 Occ=0.000000D+00 E= 1.082693D+00 - MO Center= -3.1D-01, -9.8D-14, -3.8D-01, r^2= 1.3D+00 + MO Center= -3.1D-01, -7.3D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.100383 2 H s 6 0.872302 1 O s @@ -42879,7 +43759,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.198393 1 O pz 5 0.176092 1 O pz Vector 10 Occ=0.000000D+00 E= 1.146145D+00 - MO Center= -3.8D-02, 5.6D-13, 6.0D-01, r^2= 9.8D-01 + MO Center= -3.8D-02, 4.8D-13, 6.0D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.679865 1 O s 2 -0.816075 1 O s @@ -42888,13 +43768,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.266682 1 O dyy 16 -0.180932 2 H s Vector 11 Occ=0.000000D+00 E= 1.168049D+00 - MO Center= -4.7D-03, -3.1D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -4.7D-03, -3.3D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037323 1 O py 4 -0.961120 1 O py Vector 12 Occ=0.000000D+00 E= 1.366432D+00 - MO Center= -7.9D-02, 3.0D-15, 1.3D-01, r^2= 1.3D+00 + MO Center= -7.9D-02, 2.0D-15, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.513762 1 O px 3 -1.015891 1 O px @@ -42902,7 +43782,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.211563 1 O s Vector 13 Occ=0.000000D+00 E= 1.426904D+00 - MO Center= -3.3D-02, -5.2D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= -3.3D-02, 6.2D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.209799 1 O s 2 -1.321080 1 O s @@ -42912,14 +43792,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.350069 3 H s 16 -0.306448 2 H s Vector 14 Occ=0.000000D+00 E= 2.040507D+00 - MO Center= -2.6D-03, 7.8D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -2.6D-03, 4.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009557 1 O dzz 10 -0.574747 1 O dxx 13 -0.377283 1 O dyy 6 -0.188610 1 O s Vector 15 Occ=0.000000D+00 E= 2.049646D+00 - MO Center= 3.6D-04, -2.9D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 3.6D-04, -9.1D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.709017 1 O dxy 14 0.281146 1 O dyz @@ -42927,13 +43807,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.516023169432 0.000000000000 0.349163371713 - 0.000000000000 7.407172268398 0.000000000000 - 0.349163371713 0.000000000000 4.891149098966 + 2.516023169373 0.000000000000 0.349163371938 + 0.000000000000 7.407172268916 0.000000000000 + 0.349163371938 0.000000000000 4.891149099543 Mulliken analysis of the total density -------------------------------------- @@ -42949,7 +43829,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.024486 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -42972,7 +43852,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8906563657 A.U. DMX 0.0244862884 DMXEFC 0.0000000000 @@ -42982,7 +43862,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.8906563657 A.U. Dipole moment 2.2638397831 Debye(s) - DMX 0.0622384075 DMXEFC 0.0000000000 + DMX 0.0622384076 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.2629840795 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -43004,8 +43884,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -43019,7 +43899,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 24.3s + Forming initial guess at 46.8s Loading old vectors from job with title : @@ -43027,7 +43907,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 24.3s + Starting SCF solution at 46.8s @@ -43042,62 +43922,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9827305704 9.56D-02 4.16D-02 22.7 - 2 -75.9834225252 7.45D-03 3.75D-03 22.8 - 3 -75.9834302778 4.85D-05 2.34D-05 22.8 - 4 -75.9834302780 5.11D-08 2.10D-08 22.8 + 1 -75.9827305704 9.56D-02 4.16D-02 46.5 + 2 -75.9834225252 7.45D-03 3.75D-03 46.5 + 3 -75.9834302778 4.85D-05 2.34D-05 46.6 + 4 -75.9834302780 5.11D-08 2.10D-08 46.7 Final RHF results ------------------ - Total SCF energy = -75.983430278023 - One-electron energy = -121.326058002365 - Two-electron energy = 37.096469557520 - Nuclear repulsion energy = 8.246158166822 + Total SCF energy = -75.983430278026 + One-electron energy = -121.326058002768 + Two-electron energy = 37.096469557709 + Nuclear repulsion energy = 8.246158167033 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5806 - 2 -1.2934 - 3 -0.6530 - 4 -0.5476 - 5 -0.4920 - 6 0.1803 - 7 0.2728 - 8 0.9678 - 9 1.0525 - 10 1.1424 - 11 1.1679 - 12 1.3612 - 13 1.4249 - 14 2.0479 - 15 2.0569 + 1 -20.5806 + 2 -1.2934 + 3 -0.6530 + 4 -0.5476 + 5 -0.4920 + 6 0.1803 + 7 0.2728 + 8 0.9678 + 9 1.0525 + 10 1.1424 + 11 1.1679 + 12 1.3612 + 13 1.4249 + 14 2.0479 + 15 2.0569 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.293405D+00 - MO Center= -3.5D-02, 6.1D-14, -2.1D-02, r^2= 5.2D-01 + MO Center= -3.5D-02, 1.8D-14, -2.1D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481048 1 O s 6 0.479020 1 O s 1 -0.213242 1 O s Vector 3 Occ=2.000000D+00 E=-6.529730D-01 - MO Center= 1.4D-02, 3.0D-14, -1.1D-01, r^2= 8.8D-01 + MO Center= 1.4D-02, 3.5D-15, -1.1D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486401 1 O px 7 0.320001 1 O px 16 -0.236736 2 H s 18 0.198437 3 H s Vector 4 Occ=2.000000D+00 E=-5.475812D-01 - MO Center= 4.6D-02, -1.1D-13, 1.1D-01, r^2= 8.0D-01 + MO Center= 4.6D-02, 5.1D-15, 1.1D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537962 1 O pz 9 0.402456 1 O pz @@ -43105,13 +43985,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.154281 1 O s Vector 5 Occ=2.000000D+00 E=-4.920358D-01 - MO Center= -6.8D-03, -1.9D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= -6.8D-03, -1.6D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643478 1 O py 8 0.507507 1 O py Vector 6 Occ=0.000000D+00 E= 1.803246D-01 - MO Center= 3.1D-01, 2.0D-14, -6.2D-01, r^2= 2.4D+00 + MO Center= 3.1D-01, -4.3D-15, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.137248 1 O s 19 -1.050690 3 H s @@ -43119,7 +43999,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.257526 1 O pz Vector 7 Occ=0.000000D+00 E= 2.728222D-01 - MO Center= -3.4D-01, -5.5D-15, -6.0D-01, r^2= 2.5D+00 + MO Center= -3.4D-01, 9.3D-15, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.396286 2 H s 19 -0.947833 3 H s @@ -43127,17 +44007,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.335367 1 O s Vector 8 Occ=0.000000D+00 E= 9.677607D-01 - MO Center= 6.5D-01, -1.3D-14, -3.7D-01, r^2= 1.4D+00 + MO Center= 6.5D-01, -1.5D-17, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.108362 3 H s 19 -1.032356 3 H s - 16 -0.396947 2 H s 6 0.396929 1 O s + 6 0.396929 1 O s 16 -0.396947 2 H s 17 0.340102 2 H s 12 -0.309446 1 O dxz 3 -0.185421 1 O px 2 -0.180542 1 O s 7 -0.179128 1 O px Vector 9 Occ=0.000000D+00 E= 1.052502D+00 - MO Center= -4.4D-01, -1.0D-13, -4.2D-01, r^2= 1.3D+00 + MO Center= -4.4D-01, -7.6D-14, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.125226 2 H s 17 -0.823369 2 H s @@ -43147,23 +44027,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.230378 1 O dyy 12 0.171923 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.142433D+00 - MO Center= -5.3D-04, 6.8D-13, 6.2D-01, r^2= 1.0D+00 + MO Center= -5.3D-04, 5.5D-13, 6.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.837617 1 O s 2 -0.908159 1 O s 5 -0.747127 1 O pz 9 0.663641 1 O pz - 15 -0.337576 1 O dzz 10 -0.337196 1 O dxx + 10 -0.337196 1 O dxx 15 -0.337576 1 O dzz 13 -0.306995 1 O dyy 19 -0.197568 3 H s 17 -0.154649 2 H s Vector 11 Occ=0.000000D+00 E= 1.167883D+00 - MO Center= -4.9D-03, -4.1D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -4.9D-03, -3.9D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038054 1 O py 4 -0.960190 1 O py Vector 12 Occ=0.000000D+00 E= 1.361247D+00 - MO Center= -7.0D-02, 2.0D-15, 1.7D-01, r^2= 1.3D+00 + MO Center= -7.0D-02, 1.8D-15, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.501994 1 O px 3 -1.006756 1 O px @@ -43171,7 +44051,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.234305 1 O s Vector 13 Occ=0.000000D+00 E= 1.424887D+00 - MO Center= -2.2D-02, -5.4D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -2.2D-02, 6.1D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.038024 1 O s 2 -1.270951 1 O s @@ -43181,14 +44061,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.357544 3 H s 16 -0.315754 2 H s Vector 14 Occ=0.000000D+00 E= 2.047852D+00 - MO Center= -2.5D-03, 7.7D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -2.5D-03, 4.6D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008450 1 O dzz 10 -0.579142 1 O dxx 13 -0.374611 1 O dyy 6 -0.171679 1 O s Vector 15 Occ=0.000000D+00 E= 2.056913D+00 - MO Center= 3.1D-04, -3.0D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 3.1D-04, -9.3D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.708042 1 O dxy 14 0.287024 1 O dyz @@ -43196,13 +44076,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.689334405381 0.000000000000 0.360963143399 - 0.000000000000 7.914240778088 0.000000000000 - 0.360963143399 0.000000000000 5.224906372707 + 2.689334404933 0.000000000000 0.360963143612 + 0.000000000000 7.914240777776 0.000000000000 + 0.360963143612 0.000000000000 5.224906372843 Mulliken analysis of the total density -------------------------------------- @@ -43218,7 +44098,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.020881 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -43241,21 +44121,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8978717843 A.U. + Dipole moment 0.8978717842 A.U. DMX 0.0208813209 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8976289386 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8978717843 A.U. + Total dipole 0.8978717842 A.U. - Dipole moment 2.2821796863 Debye(s) + Dipole moment 2.2821796862 Debye(s) DMX 0.0530754247 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2815624296 DMZEFC 0.0000000000 + DMZ -2.2815624294 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2821796863 DEBYE(S) + Total dipole 2.2821796862 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -43273,8 +44153,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -43288,7 +44168,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 24.4s + Forming initial guess at 47.1s Loading old vectors from job with title : @@ -43296,7 +44176,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 24.4s + Starting SCF solution at 47.1s @@ -43311,62 +44191,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9700614413 8.97D-02 3.97D-02 22.9 - 2 -75.9706956988 7.24D-03 3.69D-03 22.9 - 3 -75.9707033555 5.35D-05 2.52D-05 22.9 - 4 -75.9707033558 5.90D-08 2.41D-08 23.0 + 1 -75.9700614413 8.97D-02 3.97D-02 46.8 + 2 -75.9706956988 7.24D-03 3.69D-03 46.8 + 3 -75.9707033555 5.35D-05 2.52D-05 46.9 + 4 -75.9707033558 5.90D-08 2.41D-08 47.0 Final RHF results ------------------ - Total SCF energy = -75.970703355799 - One-electron energy = -120.835427241696 - Two-electron energy = 36.880406866688 - Nuclear repulsion energy = 7.984317019210 + Total SCF energy = -75.970703355791 + One-electron energy = -120.835427241656 + Two-electron energy = 36.880406866687 + Nuclear repulsion energy = 7.984317019179 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5868 - 2 -1.2809 - 3 -0.6373 - 4 -0.5413 - 5 -0.4910 - 6 0.1707 - 7 0.2616 - 8 0.9564 - 9 1.0250 - 10 1.1392 - 11 1.1676 - 12 1.3580 - 13 1.4228 - 14 2.0547 - 15 2.0637 + 1 -20.5868 + 2 -1.2809 + 3 -0.6373 + 4 -0.5413 + 5 -0.4910 + 6 0.1707 + 7 0.2616 + 8 0.9564 + 9 1.0250 + 10 1.1392 + 11 1.1676 + 12 1.3580 + 13 1.4228 + 14 2.0547 + 15 2.0637 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.280903D+00 - MO Center= -3.3D-02, 6.3D-14, -9.9D-03, r^2= 5.3D-01 + MO Center= -3.3D-02, 1.8D-14, -9.9D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.489032 1 O s 2 0.483303 1 O s 1 -0.214469 1 O s Vector 3 Occ=2.000000D+00 E=-6.373203D-01 - MO Center= 3.1D-03, 2.9D-14, -1.1D-01, r^2= 9.1D-01 + MO Center= 3.1D-03, 2.6D-15, -1.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.480997 1 O px 7 0.323651 1 O px 16 -0.235168 2 H s 18 0.192280 3 H s Vector 4 Occ=2.000000D+00 E=-5.412671D-01 - MO Center= 5.6D-02, -1.1D-13, 8.6D-02, r^2= 8.3D-01 + MO Center= 5.6D-02, 1.0D-14, 8.6D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.532709 1 O pz 9 0.401148 1 O pz @@ -43374,13 +44254,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.155651 3 H s 2 0.151652 1 O s Vector 5 Occ=2.000000D+00 E=-4.910287D-01 - MO Center= -6.7D-03, -1.9D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= -6.7D-03, -1.7D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645041 1 O py 8 0.505868 1 O py Vector 6 Occ=0.000000D+00 E= 1.707193D-01 - MO Center= 3.2D-01, 1.8D-14, -6.1D-01, r^2= 2.4D+00 + MO Center= 3.2D-01, -5.2D-15, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.065212 1 O s 19 -1.020267 3 H s @@ -43388,7 +44268,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.269619 1 O pz Vector 7 Occ=0.000000D+00 E= 2.616390D-01 - MO Center= -3.6D-01, -4.6D-15, -5.9D-01, r^2= 2.5D+00 + MO Center= -3.6D-01, 8.9D-15, -5.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.336487 2 H s 19 -0.887856 3 H s @@ -43396,7 +44276,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.324868 1 O s Vector 8 Occ=0.000000D+00 E= 9.563741D-01 - MO Center= 7.4D-01, -1.6D-14, -4.3D-01, r^2= 1.4D+00 + MO Center= 7.4D-01, -2.2D-15, -4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.125160 3 H s 19 -1.101203 3 H s @@ -43406,7 +44286,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.161534 1 O pz Vector 9 Occ=0.000000D+00 E= 1.024991D+00 - MO Center= -5.6D-01, -9.5D-14, -4.5D-01, r^2= 1.2D+00 + MO Center= -5.6D-01, -6.9D-14, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.140164 2 H s 17 -0.909095 2 H s @@ -43416,7 +44296,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.201413 1 O px 12 0.186971 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.139237D+00 - MO Center= 1.3D-02, 7.6D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 1.3D-02, 5.9D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.939960 1 O s 2 -0.965539 1 O s @@ -43426,13 +44306,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.201166 2 H s Vector 11 Occ=0.000000D+00 E= 1.167631D+00 - MO Center= -4.9D-03, -4.9D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -4.9D-03, -4.2D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038878 1 O py 4 -0.959145 1 O py Vector 12 Occ=0.000000D+00 E= 1.358021D+00 - MO Center= -6.0D-02, 1.5D-15, 2.0D-01, r^2= 1.3D+00 + MO Center= -6.0D-02, 1.6D-15, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.482561 1 O px 3 -0.997826 1 O px @@ -43440,7 +44320,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.235648 1 O s 12 0.153958 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.422814D+00 - MO Center= -1.4D-02, -5.5D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -1.4D-02, 5.9D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.874294 1 O s 2 -1.222948 1 O s @@ -43450,14 +44330,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.363390 3 H s 16 -0.322196 2 H s Vector 14 Occ=0.000000D+00 E= 2.054655D+00 - MO Center= -2.5D-03, 7.6D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -2.5D-03, 4.5D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007111 1 O dzz 10 -0.584025 1 O dxx 13 -0.371585 1 O dyy 6 -0.155898 1 O s Vector 15 Occ=0.000000D+00 E= 2.063662D+00 - MO Center= 2.1D-04, -3.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 2.1D-04, -9.2D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.707286 1 O dxy 14 0.291503 1 O dyz @@ -43465,13 +44345,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.868431483817 0.000000000000 0.372762916572 - 0.000000000000 8.438136270768 0.000000000000 - 0.372762916572 0.000000000000 5.569704786952 + 2.868431483418 0.000000000000 0.372762916802 + 0.000000000000 8.438136270929 0.000000000000 + 0.372762916802 0.000000000000 5.569704787511 Mulliken analysis of the total density -------------------------------------- @@ -43487,7 +44367,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.017268 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -43510,21 +44390,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9034322615 A.U. + Dipole moment 0.9034322614 A.U. DMX 0.0172684396 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9032672097 DMZEFC 0.0000000000 + DMZ -0.9032672096 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9034322615 A.U. + Total dipole 0.9034322614 A.U. - Dipole moment 2.2963131165 Debye(s) + Dipole moment 2.2963131163 Debye(s) DMX 0.0438923272 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2958935935 DMZEFC 0.0000000000 + DMZ -2.2958935933 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2963131165 DEBYE(S) + Total dipole 2.2963131163 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -43542,8 +44422,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -43557,7 +44437,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 24.6s + Forming initial guess at 47.3s Loading old vectors from job with title : @@ -43565,7 +44445,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 24.6s + Starting SCF solution at 47.3s @@ -43580,55 +44460,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9556165433 8.43D-02 3.78D-02 23.0 - 2 -75.9561981257 7.06D-03 3.63D-03 23.0 - 3 -75.9562056575 1.16D-05 5.78D-06 23.1 - 4 -75.9562056575 3.92D-08 1.82D-08 23.1 + 1 -75.9556165433 8.43D-02 3.78D-02 47.1 + 2 -75.9561981256 7.06D-03 3.63D-03 47.1 + 3 -75.9562056574 1.16D-05 5.78D-06 47.2 + 4 -75.9562056575 3.92D-08 1.82D-08 47.3 Final RHF results ------------------ - Total SCF energy = -75.956205657471 - One-electron energy = -120.368713229552 - Two-electron energy = 36.673882574035 - Nuclear repulsion energy = 7.738624998046 + Total SCF energy = -75.956205657451 + One-electron energy = -120.368713229113 + Two-electron energy = 36.673882573860 + Nuclear repulsion energy = 7.738624997803 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5928 - 2 -1.2697 - 3 -0.6225 - 4 -0.5350 - 5 -0.4904 - 6 0.1608 - 7 0.2500 - 8 0.9466 - 9 1.0009 - 10 1.1359 - 11 1.1673 - 12 1.3562 - 13 1.4205 - 14 2.0609 - 15 2.0699 + 1 -20.5928 + 2 -1.2697 + 3 -0.6225 + 4 -0.5350 + 5 -0.4904 + 6 0.1608 + 7 0.2500 + 8 0.9466 + 9 1.0009 + 10 1.1359 + 11 1.1673 + 12 1.3562 + 13 1.4205 + 14 2.0609 + 15 2.0699 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.269747D+00 - MO Center= -3.1D-02, 6.4D-14, 1.4D-03, r^2= 5.3D-01 + MO Center= -3.1D-02, 1.7D-14, 1.4D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.497740 1 O s 2 0.485806 1 O s 1 -0.215706 1 O s Vector 3 Occ=2.000000D+00 E=-6.225269D-01 - MO Center= -9.2D-03, 2.9D-14, -1.2D-01, r^2= 9.5D-01 + MO Center= -9.2D-03, 1.6D-15, -1.2D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.475794 1 O px 7 0.326662 1 O px @@ -43636,7 +44516,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.161070 2 H s Vector 4 Occ=2.000000D+00 E=-5.350004D-01 - MO Center= 6.8D-02, -1.1D-13, 6.5D-02, r^2= 8.6D-01 + MO Center= 6.8D-02, 1.6D-14, 6.5D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.527325 1 O pz 9 0.399484 1 O pz @@ -43644,13 +44524,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.168044 3 H s Vector 5 Occ=2.000000D+00 E=-4.903603D-01 - MO Center= -6.7D-03, -2.0D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= -6.7D-03, -1.7D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646733 1 O py 8 0.504081 1 O py Vector 6 Occ=0.000000D+00 E= 1.608320D-01 - MO Center= 3.3D-01, 1.6D-14, -6.0D-01, r^2= 2.4D+00 + MO Center= 3.3D-01, -5.9D-15, -6.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.996316 1 O s 19 -0.989555 3 H s @@ -43658,7 +44538,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.281126 1 O pz Vector 7 Occ=0.000000D+00 E= 2.500327D-01 - MO Center= -3.7D-01, -3.7D-15, -5.8D-01, r^2= 2.4D+00 + MO Center= -3.7D-01, 8.4D-15, -5.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.278843 2 H s 19 -0.833006 3 H s @@ -43666,7 +44546,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.312753 1 O s Vector 8 Occ=0.000000D+00 E= 9.465752D-01 - MO Center= 8.4D-01, -2.0D-14, -5.0D-01, r^2= 1.3D+00 + MO Center= 8.4D-01, -4.8D-15, -5.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.159925 3 H s 18 -1.142713 3 H s @@ -43676,7 +44556,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.178450 1 O pz Vector 9 Occ=0.000000D+00 E= 1.000919D+00 - MO Center= -6.8D-01, -8.4D-14, -4.7D-01, r^2= 1.2D+00 + MO Center= -6.8D-01, -6.1D-14, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.154464 2 H s 17 -0.989931 2 H s @@ -43686,7 +44566,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.181007 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.135933D+00 - MO Center= 1.7D-02, 8.2D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 1.7D-02, 6.1D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.016790 1 O s 2 -1.008664 1 O s @@ -43696,13 +44576,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.231518 2 H s Vector 11 Occ=0.000000D+00 E= 1.167307D+00 - MO Center= -5.0D-03, -5.4D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -5.0D-03, -4.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039773 1 O py 4 -0.958007 1 O py Vector 12 Occ=0.000000D+00 E= 1.356216D+00 - MO Center= -5.0D-02, 1.3D-15, 2.2D-01, r^2= 1.2D+00 + MO Center= -5.0D-02, 1.5D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.458432 1 O px 3 -0.989664 1 O px @@ -43710,7 +44590,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.223298 1 O s 12 0.185280 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.420487D+00 - MO Center= -9.4D-03, -5.6D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= -9.4D-03, 5.8D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.718755 1 O s 2 -1.176999 1 O s @@ -43720,14 +44600,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.358721 1 O dzz 16 -0.327088 2 H s Vector 14 Occ=0.000000D+00 E= 2.060889D+00 - MO Center= -2.5D-03, 7.4D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= -2.5D-03, 4.5D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.005568 1 O dzz 10 -0.589455 1 O dxx 13 -0.368030 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.069869D+00 - MO Center= 8.1D-05, -3.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 8.1D-05, -9.5D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.706719 1 O dxy 14 0.294822 1 O dyz @@ -43735,13 +44615,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.053314404738 0.000000000000 0.384562691232 - 0.000000000000 8.978858746438 0.000000000000 - 0.384562691232 0.000000000000 5.925544341700 + 3.053314404394 0.000000000000 0.384562691479 + 0.000000000000 8.978858747103 0.000000000000 + 0.384562691479 0.000000000000 5.925544342709 Mulliken analysis of the total density -------------------------------------- @@ -43757,7 +44637,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.013687 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -43780,21 +44660,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9074128488 A.U. DMX 0.0136865137 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9073096261 DMZEFC 0.0000000000 + DMZ -0.9073096260 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9074128488 A.U. - Dipole moment 2.3064308368 Debye(s) + Dipole moment 2.3064308366 Debye(s) DMX 0.0347879107 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3061684687 DMZEFC 0.0000000000 + DMZ -2.3061684686 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3064308368 DEBYE(S) + Total dipole 2.3064308366 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -43812,8 +44692,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -43827,7 +44707,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 24.7s + Forming initial guess at 47.6s Loading old vectors from job with title : @@ -43835,7 +44715,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 24.7s + Starting SCF solution at 47.6s @@ -43850,55 +44730,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9398495739 7.94D-02 3.60D-02 23.2 - 2 -75.9403894303 2.18D-03 8.40D-04 23.2 - 3 -75.9403900891 3.23D-06 1.19D-06 23.2 - 4 -75.9403900891 7.70D-08 3.05D-08 23.3 + 1 -75.9398495739 7.94D-02 3.60D-02 47.3 + 2 -75.9403894303 2.18D-03 8.40D-04 47.4 + 3 -75.9403900891 3.23D-06 1.19D-06 47.5 + 4 -75.9403900891 7.70D-08 3.05D-08 47.6 Final RHF results ------------------ - Total SCF energy = -75.940390089060 - One-electron energy = -119.924253242723 - Two-electron energy = 36.476233073324 - Nuclear repulsion energy = 7.507630080338 + Total SCF energy = -75.940390089066 + One-electron energy = -119.924253243030 + Two-electron energy = 36.476233073484 + Nuclear repulsion energy = 7.507630080480 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5987 - 2 -1.2598 - 3 -0.6086 - 4 -0.5288 - 5 -0.4900 - 6 0.1508 - 7 0.2381 - 8 0.9382 - 9 0.9806 - 10 1.1324 - 11 1.1669 - 12 1.3554 - 13 1.4177 - 14 2.0665 - 15 2.0755 + 1 -20.5987 + 2 -1.2598 + 3 -0.6086 + 4 -0.5288 + 5 -0.4900 + 6 0.1508 + 7 0.2381 + 8 0.9382 + 9 0.9806 + 10 1.1324 + 11 1.1669 + 12 1.3554 + 13 1.4177 + 14 2.0665 + 15 2.0755 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.259836D+00 - MO Center= -3.0D-02, -5.1D-15, 1.3D-02, r^2= 5.3D-01 + MO Center= -3.0D-02, -2.4D-14, 1.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.505247 1 O s 2 0.488512 1 O s 1 -0.216931 1 O s Vector 3 Occ=2.000000D+00 E=-6.085542D-01 - MO Center= -2.3D-02, 3.6D-14, -1.2D-01, r^2= 9.8D-01 + MO Center= -2.3D-02, 1.1D-15, -1.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.470769 1 O px 7 0.329082 1 O px @@ -43906,7 +44786,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.172661 2 H s 19 0.152992 3 H s Vector 4 Occ=2.000000D+00 E=-5.287837D-01 - MO Center= 8.0D-02, -7.9D-14, 4.5D-02, r^2= 9.0D-01 + MO Center= 8.0D-02, 6.3D-14, 4.5D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.521820 1 O pz 9 0.397493 1 O pz @@ -43914,13 +44794,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.178851 3 H s Vector 5 Occ=2.000000D+00 E=-4.900023D-01 - MO Center= -6.6D-03, 8.1D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -6.6D-03, -1.7D-15, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648522 1 O py 8 0.502180 1 O py Vector 6 Occ=0.000000D+00 E= 1.507513D-01 - MO Center= 3.4D-01, -2.6D-15, -6.0D-01, r^2= 2.4D+00 + MO Center= 3.4D-01, -1.9D-14, -6.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.958924 3 H s 6 -0.930737 1 O s @@ -43928,7 +44808,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.292006 1 O pz Vector 7 Occ=0.000000D+00 E= 2.380895D-01 - MO Center= -3.7D-01, -1.1D-14, -5.7D-01, r^2= 2.4D+00 + MO Center= -3.7D-01, 5.5D-15, -5.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.223440 2 H s 19 -0.783050 3 H s @@ -43936,7 +44816,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.299356 1 O s Vector 8 Occ=0.000000D+00 E= 9.381853D-01 - MO Center= 9.4D-01, -2.4D-14, -5.6D-01, r^2= 1.2D+00 + MO Center= 9.4D-01, -5.9D-15, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.206479 3 H s 18 -1.158749 3 H s @@ -43945,7 +44825,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.201222 1 O pz 3 0.191141 1 O px Vector 9 Occ=0.000000D+00 E= 9.805619D-01 - MO Center= -7.9D-01, -6.1D-14, -4.8D-01, r^2= 1.1D+00 + MO Center= -7.9D-01, -4.6D-14, -4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.168011 2 H s 17 -1.065894 2 H s @@ -43954,7 +44834,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.159240 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.132384D+00 - MO Center= 1.7D-02, 1.8D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 1.7D-02, 3.1D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.077508 1 O s 2 -1.043770 1 O s @@ -43964,13 +44844,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.239792 3 H s Vector 11 Occ=0.000000D+00 E= 1.166925D+00 - MO Center= -5.1D-03, -1.7D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -5.1D-03, -3.3D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040721 1 O py 4 -0.956798 1 O py Vector 12 Occ=0.000000D+00 E= 1.355405D+00 - MO Center= -4.0D-02, -2.9D-16, 2.4D-01, r^2= 1.2D+00 + MO Center= -4.0D-02, -1.1D-15, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.431526 1 O px 3 -0.982477 1 O px @@ -43978,7 +44858,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.211436 1 O dxz 6 -0.200980 1 O s Vector 13 Occ=0.000000D+00 E= 1.417729D+00 - MO Center= -6.0D-03, 2.4D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= -6.0D-03, 6.8D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.571290 1 O s 9 -1.139317 1 O pz @@ -43988,14 +44868,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.349172 1 O dzz 16 -0.331218 2 H s Vector 14 Occ=0.000000D+00 E= 2.066548D+00 - MO Center= -2.4D-03, 1.0D-16, 1.7D-01, r^2= 6.2D-01 + MO Center= -2.4D-03, 4.3D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003829 1 O dzz 10 -0.595496 1 O dxx 13 -0.363787 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.075529D+00 - MO Center= -7.6D-05, -2.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -7.6D-05, -5.8D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.706310 1 O dxy 14 0.297201 1 O dyz @@ -44003,13 +44883,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.243983168145 0.000000000000 0.396362467378 - 0.000000000000 9.536408205098 0.000000000000 - 0.396362467378 0.000000000000 6.292425036952 + 3.243983167365 0.000000000000 0.396362467613 + 0.000000000000 9.536408204852 0.000000000000 + 0.396362467613 0.000000000000 6.292425037487 Mulliken analysis of the total density -------------------------------------- @@ -44028,7 +44908,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.010175 0.000000 0.072583 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.909855 0.000000 -0.230170 2 2 0 0 -2.706861 0.000000 6.242900 @@ -44048,21 +44928,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9099121106 A.U. + Dipole moment 0.9099121105 A.U. DMX 0.0101750179 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9098552182 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9098552181 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9099121106 A.U. + Total dipole 0.9099121105 A.U. - Dipole moment 2.3127833745 Debye(s) - DMX 0.0258625113 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3126387673 DMZEFC 0.0000000000 + Dipole moment 2.3127833744 Debye(s) + DMX 0.0258625114 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3126387671 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3127833745 DEBYE(S) + Total dipole 2.3127833744 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -44080,8 +44960,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -44095,7 +44975,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 24.9s + Forming initial guess at 47.9s Loading old vectors from job with title : @@ -44103,7 +44983,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 24.9s + Starting SCF solution at 47.9s @@ -44118,55 +44998,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9231256632 7.48D-02 3.42D-02 23.3 - 2 -75.9236204535 2.11D-03 8.35D-04 23.3 - 3 -75.9236211536 1.91D-06 8.04D-07 23.4 - 4 -75.9236211536 5.82D-08 2.68D-08 23.4 + 1 -75.9231256632 7.48D-02 3.42D-02 47.6 + 2 -75.9236204535 2.11D-03 8.35D-04 47.7 + 3 -75.9236211536 1.91D-06 8.04D-07 47.8 + 4 -75.9236211536 5.82D-08 2.68D-08 47.9 Final RHF results ------------------ - Total SCF energy = -75.923621153606 - One-electron energy = -119.500557535854 - Two-electron energy = 36.286886834757 - Nuclear repulsion energy = 7.290049547490 + Total SCF energy = -75.923621153596 + One-electron energy = -119.500557535780 + Two-electron energy = 36.286886834751 + Nuclear repulsion energy = 7.290049547433 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6044 - 2 -1.2511 - 3 -0.5954 - 4 -0.5226 - 5 -0.4899 - 6 0.1406 - 7 0.2259 - 8 0.9308 - 9 0.9642 - 10 1.1286 - 11 1.1665 - 12 1.3552 - 13 1.4144 - 14 2.0716 - 15 2.0806 + 1 -20.6044 + 2 -1.2511 + 3 -0.5954 + 4 -0.5226 + 5 -0.4899 + 6 0.1406 + 7 0.2259 + 8 0.9308 + 9 0.9642 + 10 1.1286 + 11 1.1665 + 12 1.3552 + 13 1.4144 + 14 2.0716 + 15 2.0806 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.251072D+00 - MO Center= -2.8D-02, -9.8D-15, 2.3D-02, r^2= 5.3D-01 + MO Center= -2.8D-02, -1.1D-14, 2.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.511659 1 O s 2 0.491378 1 O s 1 -0.218126 1 O s Vector 3 Occ=2.000000D+00 E=-5.953614D-01 - MO Center= -3.8D-02, 3.7D-14, -1.3D-01, r^2= 1.0D+00 + MO Center= -3.8D-02, 1.0D-15, -1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.465898 1 O px 7 0.330956 1 O px @@ -44174,7 +45054,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.173247 3 H s 19 0.157413 3 H s Vector 4 Occ=2.000000D+00 E=-5.226203D-01 - MO Center= 9.4D-02, 3.6D-14, 2.5D-02, r^2= 9.4D-01 + MO Center= 9.4D-02, 7.7D-14, 2.5D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516207 1 O pz 9 0.395200 1 O pz @@ -44182,13 +45062,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.181677 3 H s Vector 5 Occ=2.000000D+00 E=-4.899244D-01 - MO Center= -6.5D-03, -3.9D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -6.5D-03, -6.4D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650379 1 O py 8 0.500197 1 O py Vector 6 Occ=0.000000D+00 E= 1.405629D-01 - MO Center= 3.5D-01, -8.0D-15, -5.9D-01, r^2= 2.4D+00 + MO Center= 3.5D-01, -1.7D-14, -5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.928716 3 H s 6 -0.868578 1 O s @@ -44196,7 +45076,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.302234 1 O pz Vector 7 Occ=0.000000D+00 E= 2.258969D-01 - MO Center= -3.8D-01, -1.0D-14, -5.6D-01, r^2= 2.4D+00 + MO Center= -3.8D-01, 7.4D-15, -5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.170395 2 H s 19 -0.737708 3 H s @@ -44204,7 +45084,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.285031 1 O s Vector 8 Occ=0.000000D+00 E= 9.308175D-01 - MO Center= 1.0D+00, -2.7D-14, -6.2D-01, r^2= 1.2D+00 + MO Center= 1.0D+00, -7.2D-15, -6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.230541 3 H s 18 -1.163929 3 H s @@ -44213,7 +45093,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.173135 1 O px Vector 9 Occ=0.000000D+00 E= 9.641709D-01 - MO Center= -8.6D-01, 1.6D-14, -5.0D-01, r^2= 1.1D+00 + MO Center= -8.6D-01, -3.1D-14, -5.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.172504 2 H s 17 -1.129976 2 H s @@ -44222,7 +45102,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.182920 1 O px Vector 10 Occ=0.000000D+00 E= 1.128580D+00 - MO Center= 1.6D-02, 1.2D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 1.6D-02, 3.9D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.126549 1 O s 2 -1.073493 1 O s @@ -44232,13 +45112,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.242408 3 H s Vector 11 Occ=0.000000D+00 E= 1.166497D+00 - MO Center= -5.1D-03, -1.3D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -5.1D-03, -3.9D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041705 1 O py 4 -0.955538 1 O py Vector 12 Occ=0.000000D+00 E= 1.355238D+00 - MO Center= -3.0D-02, -1.4D-15, 2.6D-01, r^2= 1.2D+00 + MO Center= -3.0D-02, -1.1D-15, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.403075 1 O px 3 -0.976285 1 O px @@ -44247,7 +45127,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.160294 3 H s Vector 13 Occ=0.000000D+00 E= 1.414390D+00 - MO Center= -4.3D-03, 2.8D-14, -3.8D-01, r^2= 1.1D+00 + MO Center= -4.3D-03, 4.1D-14, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.431589 1 O s 9 -1.130057 1 O pz @@ -44257,14 +45137,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.335140 2 H s 19 -0.325634 3 H s Vector 14 Occ=0.000000D+00 E= 2.071642D+00 - MO Center= -2.4D-03, -1.9D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -2.4D-03, -1.4D-16, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001888 1 O dzz 10 -0.602215 1 O dxx 13 -0.358707 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.080649D+00 - MO Center= -2.5D-04, -2.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -2.5D-04, -7.9D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.706027 1 O dxy 14 0.298841 1 O dyz @@ -44272,13 +45152,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.440437774039 0.000000000000 0.408162245011 - 0.000000000000 10.110784646747 0.000000000000 - 0.408162245011 0.000000000000 6.670346872708 + 3.440437773306 0.000000000000 0.408162245264 + 0.000000000000 10.110784647024 0.000000000000 + 0.408162245264 0.000000000000 6.670346873717 Mulliken analysis of the total density -------------------------------------- @@ -44297,11 +45177,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.006773 0.000000 0.072583 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.911022 0.000000 -0.265581 2 2 0 0 -2.655831 0.000000 6.617887 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.107993 0.000000 -0.386814 2 0 2 0 -5.728271 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -44317,21 +45197,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9110475903 A.U. + Dipole moment 0.9110475902 A.U. DMX 0.0067734366 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9110224104 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9110475903 A.U. + Total dipole 0.9110475902 A.U. - Dipole moment 2.3156694978 Debye(s) + Dipole moment 2.3156694976 Debye(s) DMX 0.0172164886 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3156054966 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3156054964 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3156694978 DEBYE(S) + Total dipole 2.3156694976 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -44349,8 +45229,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -44364,7 +45244,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 25.0s + Forming initial guess at 48.2s Loading old vectors from job with title : @@ -44372,7 +45252,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 25.0s + Starting SCF solution at 48.2s @@ -44387,50 +45267,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.4988620942 1.86D+00 8.80D-01 23.4 - 2 -75.6871931043 5.97D-01 2.93D-01 23.5 - 3 -75.7119397019 1.57D-01 6.87D-02 23.5 - 4 -75.7140040276 6.45D-03 2.55D-03 23.5 - 5 -75.7140071594 6.50D-06 3.14D-06 23.5 - 6 -75.7140071594 4.94D-08 1.89D-08 23.6 + 1 -75.4988620941 1.86D+00 8.80D-01 47.9 + 2 -75.6871931043 5.97D-01 2.93D-01 47.9 + 3 -75.7119397018 1.57D-01 6.87D-02 48.0 + 4 -75.7140040275 6.45D-03 2.55D-03 48.0 + 5 -75.7140071593 6.50D-06 3.14D-06 48.1 + 6 -75.7140071593 4.94D-08 1.89D-08 48.2 Final RHF results ------------------ - Total SCF energy = -75.714007159365 - One-electron energy = -128.947455213324 - Two-electron energy = 40.388276627720 - Nuclear repulsion energy = 12.845171426239 + Total SCF energy = -75.714007159305 + One-electron energy = -128.947455213676 + Two-electron energy = 40.388276627856 + Nuclear repulsion energy = 12.845171426515 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5093 - 2 -1.5368 - 3 -0.8892 - 4 -0.6204 - 5 -0.5298 - 6 0.2502 - 7 0.3508 - 8 1.0958 - 9 1.1262 - 10 1.1589 - 11 1.4594 - 12 1.5918 - 13 1.6560 - 14 1.9664 - 15 1.9694 + 1 -20.5093 + 2 -1.5368 + 3 -0.8892 + 4 -0.6204 + 5 -0.5298 + 6 0.2502 + 7 0.3508 + 8 1.0958 + 9 1.1262 + 10 1.1589 + 11 1.4594 + 12 1.5918 + 13 1.6560 + 14 1.9664 + 15 1.9694 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.536759D+00 - MO Center= -1.6D-02, -2.6D-14, -1.2D-01, r^2= 4.1D-01 + MO Center= -1.6D-02, -3.0D-14, -1.2D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471369 1 O s 6 0.265877 1 O s @@ -44438,41 +45318,41 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.197271 3 H s 5 -0.170732 1 O pz Vector 3 Occ=2.000000D+00 E=-8.892160D-01 - MO Center= 2.4D-02, 2.4D-14, -6.2D-02, r^2= 5.4D-01 + MO Center= 2.4D-02, 1.3D-14, -6.2D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.567841 1 O px 16 -0.271678 2 H s 18 0.268482 3 H s 7 0.212165 1 O px Vector 4 Occ=2.000000D+00 E=-6.203632D-01 - MO Center= -1.7D-03, 5.3D-14, 2.8D-01, r^2= 5.3D-01 + MO Center= -1.7D-03, 8.6D-14, 2.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.586926 1 O pz 9 0.379808 1 O pz 6 0.362485 1 O s 2 0.179699 1 O s Vector 5 Occ=2.000000D+00 E=-5.297755D-01 - MO Center= -2.3D-03, 1.1D-13, 6.9D-02, r^2= 5.9D-01 + MO Center= -2.3D-03, 1.5D-13, 6.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646139 1 O py 8 0.503722 1 O py Vector 6 Occ=0.000000D+00 E= 2.501503D-01 - MO Center= 3.5D-02, -1.1D-13, -6.5D-01, r^2= 2.6D+00 + MO Center= 3.5D-02, -1.7D-13, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.044183 1 O s 19 -1.285741 3 H s 17 -1.272379 2 H s 9 -0.399971 1 O pz Vector 7 Occ=0.000000D+00 E= 3.507908D-01 - MO Center= -2.6D-02, -2.3D-15, -5.9D-01, r^2= 2.9D+00 + MO Center= -2.6D-02, 1.9D-15, -5.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.186179 2 H s 19 -2.085346 3 H s 7 0.951417 1 O px 3 0.242989 1 O px Vector 8 Occ=0.000000D+00 E= 1.095765D+00 - MO Center= 1.4D-01, 1.3D-14, 4.4D-01, r^2= 1.2D+00 + MO Center= 1.4D-01, 8.3D-14, 4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.205019 1 O pz 5 -0.747680 1 O pz @@ -44482,7 +45362,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.169186 3 H s 6 0.166893 1 O s Vector 9 Occ=0.000000D+00 E= 1.126194D+00 - MO Center= -1.3D-01, -5.9D-15, 3.0D-01, r^2= 1.3D+00 + MO Center= -1.3D-01, 2.2D-15, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.866264 1 O px 17 0.935030 2 H s @@ -44492,13 +45372,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.152795 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.158918D+00 - MO Center= -7.9D-04, -7.4D-14, 9.8D-02, r^2= 1.1D+00 + MO Center= -7.9D-04, -1.6D-13, 9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040168 1 O py 4 -0.957725 1 O py Vector 11 Occ=0.000000D+00 E= 1.459373D+00 - MO Center= -2.8D-02, 5.7D-14, -2.6D-01, r^2= 1.5D+00 + MO Center= -2.8D-02, 5.0D-14, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.709806 1 O s 2 -1.502427 1 O s @@ -44508,17 +45388,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.368204 1 O dzz 13 -0.259134 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.591776D+00 - MO Center= 4.0D-01, -1.8D-14, -1.7D-01, r^2= 8.6D-01 + MO Center= 4.0D-01, 8.9D-15, -1.7D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.439760 3 H s 7 -1.032273 1 O px 6 -0.916114 1 O s 3 0.831891 1 O px 17 -0.731343 2 H s 18 -0.635157 3 H s 12 0.593553 1 O dxz 2 0.581886 1 O s - 13 0.303762 1 O dyy 5 -0.303199 1 O pz + 5 -0.303199 1 O pz 13 0.303762 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.656005D+00 - MO Center= -3.5D-01, 2.7D-14, -1.7D-01, r^2= 7.8D-01 + MO Center= -3.5D-01, 4.3D-15, -1.7D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.487744 1 O s 17 -1.209078 2 H s @@ -44528,7 +45408,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.438322 1 O pz 15 -0.305823 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.966433D+00 - MO Center= -9.7D-04, -9.9D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -9.7D-04, -2.5D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.981788 1 O dzz 13 -0.496208 1 O dyy @@ -44536,7 +45416,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.167758 2 H s 18 0.162954 3 H s Vector 15 Occ=0.000000D+00 E= 1.969366D+00 - MO Center= -1.4D-03, -1.7D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= -1.4D-03, -5.3D-15, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731823 1 O dxy @@ -44548,9 +45428,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.095584075803 0.000000000000 0.077055173071 - 0.000000000000 3.245619308326 0.000000000000 - 0.077055173071 0.000000000000 2.150035232523 + 1.095584076223 0.000000000000 0.077055173249 + 0.000000000000 3.245619308187 0.000000000000 + 0.077055173249 0.000000000000 2.150035231964 Mulliken analysis of the total density -------------------------------------- @@ -44566,14 +45446,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.016817 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.731667 0.000000 0.265581 2 2 0 0 -3.359784 0.000000 2.133267 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.023902 0.000000 -0.072030 2 0 2 0 -4.903174 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -44591,19 +45471,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7318598607 A.U. + Dipole moment 0.7318598608 A.U. DMX 0.0168170277 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7316666203 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7316666204 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7318598607 A.U. + Total dipole 0.7318598608 A.U. - Dipole moment 1.8602162766 Debye(s) + Dipole moment 1.8602162768 Debye(s) DMX 0.0427449439 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8597251048 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8597251050 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8602162766 DEBYE(S) + Total dipole 1.8602162768 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -44621,8 +45501,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -44636,7 +45516,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 25.2s + Forming initial guess at 48.5s Loading old vectors from job with title : @@ -44644,7 +45524,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 25.2s + Starting SCF solution at 48.5s @@ -44659,48 +45539,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8070093173 1.85D-01 7.88D-02 23.6 - 2 -75.8087360052 8.38D-03 3.32D-03 23.6 - 3 -75.8087423024 3.95D-05 1.45D-05 23.7 - 4 -75.8087423025 4.59D-08 2.14D-08 23.7 + 1 -75.8070093173 1.85D-01 7.88D-02 48.2 + 2 -75.8087360053 8.38D-03 3.32D-03 48.3 + 3 -75.8087423024 3.95D-05 1.45D-05 48.4 + 4 -75.8087423025 4.59D-08 2.14D-08 48.5 Final RHF results ------------------ - Total SCF energy = -75.808742302504 - One-electron energy = -128.020911826553 - Two-electron energy = 39.990319204240 - Nuclear repulsion energy = 12.221850319808 + Total SCF energy = -75.808742302532 + One-electron energy = -128.020911826076 + Two-electron energy = 39.990319204021 + Nuclear repulsion energy = 12.221850319523 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5141 - 2 -1.5055 - 3 -0.8629 - 4 -0.6135 - 5 -0.5241 - 6 0.2472 - 7 0.3478 - 8 1.1044 - 9 1.1194 - 10 1.1615 - 11 1.4508 - 12 1.5421 - 13 1.5997 - 14 1.9697 - 15 1.9755 + 1 -20.5141 + 2 -1.5055 + 3 -0.8629 + 4 -0.6135 + 5 -0.5241 + 6 0.2472 + 7 0.3478 + 8 1.1044 + 9 1.1194 + 10 1.1615 + 11 1.4508 + 12 1.5421 + 13 1.5997 + 14 1.9697 + 15 1.9755 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.505488D+00 - MO Center= -1.7D-02, -2.7D-14, -1.2D-01, r^2= 4.3D-01 + MO Center= -1.7D-02, -3.1D-14, -1.2D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472863 1 O s 6 0.293660 1 O s @@ -44708,41 +45588,41 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.185950 3 H s 5 -0.160133 1 O pz Vector 3 Occ=2.000000D+00 E=-8.628884D-01 - MO Center= 2.4D-02, 2.4D-14, -6.7D-02, r^2= 5.6D-01 + MO Center= 2.4D-02, 1.2D-14, -6.7D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.558607 1 O px 16 -0.264789 2 H s 18 0.261581 3 H s 7 0.230465 1 O px Vector 4 Occ=2.000000D+00 E=-6.135394D-01 - MO Center= -1.1D-03, 5.7D-14, 2.7D-01, r^2= 5.5D-01 + MO Center= -1.1D-03, 9.2D-14, 2.7D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.583246 1 O pz 9 0.385877 1 O pz 6 0.358769 1 O s 2 0.176768 1 O s Vector 5 Occ=2.000000D+00 E=-5.241086D-01 - MO Center= -2.3D-03, 9.8D-14, 7.2D-02, r^2= 6.0D-01 + MO Center= -2.3D-03, 1.4D-13, 7.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643393 1 O py 8 0.506797 1 O py Vector 6 Occ=0.000000D+00 E= 2.471801D-01 - MO Center= 4.1D-02, -1.0D-13, -6.5D-01, r^2= 2.6D+00 + MO Center= 4.1D-02, -1.6D-13, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.963444 1 O s 19 -1.262500 3 H s 17 -1.239315 2 H s 9 -0.420229 1 O pz Vector 7 Occ=0.000000D+00 E= 3.478258D-01 - MO Center= -3.4D-02, -2.5D-15, -6.0D-01, r^2= 2.9D+00 + MO Center= -3.4D-02, 2.0D-15, -6.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.067132 2 H s 19 -1.961399 3 H s 7 0.937112 1 O px 3 0.252380 1 O px Vector 8 Occ=0.000000D+00 E= 1.104421D+00 - MO Center= 2.5D-01, 9.9D-15, 4.3D-01, r^2= 1.1D+00 + MO Center= 2.5D-01, 8.5D-14, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.057756 1 O pz 7 0.853386 1 O px @@ -44752,7 +45632,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.198878 1 O dzz 10 -0.187442 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.119431D+00 - MO Center= -2.4D-01, -1.6D-15, 3.2D-01, r^2= 1.2D+00 + MO Center= -2.4D-01, 1.6D-14, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.564631 1 O px 18 -0.863718 3 H s @@ -44762,13 +45642,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.237399 1 O s 3 -0.206295 1 O px Vector 10 Occ=0.000000D+00 E= 1.161549D+00 - MO Center= -8.9D-04, -7.7D-14, 9.9D-02, r^2= 1.1D+00 + MO Center= -8.9D-04, -1.8D-13, 9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038606 1 O py 4 -0.959752 1 O py Vector 11 Occ=0.000000D+00 E= 1.450763D+00 - MO Center= -4.0D-02, 5.4D-14, -2.5D-01, r^2= 1.4D+00 + MO Center= -4.0D-02, 4.6D-14, -2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.429858 1 O s 2 -1.411239 1 O s @@ -44778,7 +45658,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.346865 1 O dzz 13 -0.218017 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.542060D+00 - MO Center= 4.8D-01, -1.6D-14, -2.1D-01, r^2= 8.5D-01 + MO Center= 4.8D-01, 1.4D-14, -2.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.457116 3 H s 6 -1.345860 1 O s @@ -44788,17 +45668,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.390789 1 O pz 13 0.361395 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.599663D+00 - MO Center= -4.4D-01, 2.7D-14, -2.0D-01, r^2= 7.9D-01 + MO Center= -4.4D-01, 1.4D-15, -2.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.420914 1 O s 17 -1.333419 2 H s 2 -0.846522 1 O s 7 -0.769734 1 O px 16 0.704228 2 H s 3 0.647863 1 O px 12 0.451170 1 O dxz 13 -0.442328 1 O dyy - 5 0.420990 1 O pz 19 0.258039 3 H s + 5 0.420990 1 O pz 15 -0.257791 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.969701D+00 - MO Center= -9.4D-04, -1.1D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -9.4D-04, -2.4D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.992383 1 O dzz 10 -0.517348 1 O dxx @@ -44806,7 +45686,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.153528 2 H s Vector 15 Occ=0.000000D+00 E= 1.975545D+00 - MO Center= -1.0D-03, -1.7D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -1.0D-03, -5.3D-15, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731588 1 O dxy @@ -44818,9 +45698,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.211036886808 0.000000000000 0.080988431832 - 0.000000000000 3.584417988118 0.000000000000 - 0.080988431832 0.000000000000 2.373381101309 + 1.211036887292 0.000000000000 0.080988432023 + 0.000000000000 3.584417988287 0.000000000000 + 0.080988432023 0.000000000000 2.373381100995 Mulliken analysis of the total density -------------------------------------- @@ -44836,14 +45716,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.016500 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.752654 0.000000 0.230170 2 2 0 0 -3.332844 0.000000 2.354879 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.025955 0.000000 -0.075824 2 0 2 0 -4.969867 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -44861,19 +45741,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7528344656 A.U. - DMX 0.0164998639 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7526536302 DMZEFC 0.0000000000 + Dipole moment 0.7528344657 A.U. + DMX 0.0164998640 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7526536303 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7528344656 A.U. + Total dipole 0.7528344657 A.U. - Dipole moment 1.9135288073 Debye(s) - DMX 0.0419387879 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9130691662 DMZEFC 0.0000000000 + Dipole moment 1.9135288076 Debye(s) + DMX 0.0419387880 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9130691664 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9135288073 DEBYE(S) + Total dipole 1.9135288076 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -44891,8 +45771,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -44906,7 +45786,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 25.3s + Forming initial guess at 48.8s Loading old vectors from job with title : @@ -44914,7 +45794,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 25.3s + Starting SCF solution at 48.8s @@ -44929,48 +45809,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8774797592 1.75D-01 7.71D-02 23.7 - 2 -75.8790641964 8.39D-03 3.35D-03 23.8 - 3 -75.8790707565 1.90D-05 8.52D-06 23.8 - 4 -75.8790707565 2.92D-08 1.87D-08 23.8 + 1 -75.8774797591 1.75D-01 7.71D-02 48.5 + 2 -75.8790641964 8.39D-03 3.35D-03 48.5 + 3 -75.8790707564 1.90D-05 8.52D-06 48.6 + 4 -75.8790707564 2.92D-08 1.87D-08 48.7 Final RHF results ------------------ - Total SCF energy = -75.879070756528 - One-electron energy = -127.152589307014 - Two-electron energy = 39.617266228526 - Nuclear repulsion energy = 11.656252321960 + Total SCF energy = -75.879070756448 + One-electron energy = -127.152589307958 + Two-electron energy = 39.617266228919 + Nuclear repulsion energy = 11.656252322591 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5200 - 2 -1.4759 - 3 -0.8374 - 4 -0.6068 - 5 -0.5189 - 6 0.2437 - 7 0.3440 - 8 1.1044 - 9 1.1188 - 10 1.1636 - 11 1.4386 - 12 1.4933 - 13 1.5466 - 14 1.9751 - 15 1.9828 + 1 -20.5200 + 2 -1.4759 + 3 -0.8374 + 4 -0.6068 + 5 -0.5189 + 6 0.2437 + 7 0.3440 + 8 1.1044 + 9 1.1188 + 10 1.1636 + 11 1.4386 + 12 1.4933 + 13 1.5466 + 14 1.9751 + 15 1.9828 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.475947D+00 - MO Center= -1.6D-02, -2.7D-14, -1.1D-01, r^2= 4.4D-01 + MO Center= -1.6D-02, -3.2D-14, -1.1D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473612 1 O s 6 0.320139 1 O s @@ -44978,41 +45858,41 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.175293 3 H s Vector 3 Occ=2.000000D+00 E=-8.374128D-01 - MO Center= 2.3D-02, 2.4D-14, -7.2D-02, r^2= 5.9D-01 + MO Center= 2.3D-02, 1.2D-14, -7.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.549761 1 O px 16 -0.258884 2 H s 18 0.255427 3 H s 7 0.246375 1 O px Vector 4 Occ=2.000000D+00 E=-6.067889D-01 - MO Center= -4.2D-04, 6.1D-14, 2.6D-01, r^2= 5.6D-01 + MO Center= -4.2D-04, 9.7D-14, 2.6D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.579509 1 O pz 9 0.391011 1 O pz 6 0.354769 1 O s 2 0.174286 1 O s Vector 5 Occ=2.000000D+00 E=-5.189100D-01 - MO Center= -2.4D-03, 8.9D-14, 7.6D-02, r^2= 6.0D-01 + MO Center= -2.4D-03, 1.3D-13, 7.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641333 1 O py 8 0.509122 1 O py Vector 6 Occ=0.000000D+00 E= 2.436563D-01 - MO Center= 4.7D-02, -9.6D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= 4.7D-02, -1.5D-13, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.882342 1 O s 19 -1.238434 3 H s 17 -1.205413 2 H s 9 -0.438447 1 O pz Vector 7 Occ=0.000000D+00 E= 3.439866D-01 - MO Center= -4.2D-02, -2.8D-15, -6.1D-01, r^2= 2.9D+00 + MO Center= -4.2D-02, 2.2D-15, -6.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.958288 2 H s 19 -1.847046 3 H s 7 0.922625 1 O px 3 0.262564 1 O px Vector 8 Occ=0.000000D+00 E= 1.104449D+00 - MO Center= 2.4D-01, -5.1D-15, 3.2D-01, r^2= 1.1D+00 + MO Center= 2.4D-01, 2.7D-14, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.503976 1 O px 16 0.821000 2 H s @@ -45022,7 +45902,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.195235 1 O s 3 -0.181072 1 O px Vector 9 Occ=0.000000D+00 E= 1.118819D+00 - MO Center= -2.1D-01, 1.6D-14, 4.3D-01, r^2= 1.1D+00 + MO Center= -2.1D-01, 9.3D-14, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.036189 1 O pz 5 -0.698372 1 O pz @@ -45032,13 +45912,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.206528 1 O dyy 10 -0.185709 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.163566D+00 - MO Center= -9.9D-04, -7.9D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -9.9D-04, -2.0D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037402 1 O py 4 -0.961271 1 O py Vector 11 Occ=0.000000D+00 E= 1.438589D+00 - MO Center= -5.6D-02, 3.9D-14, -2.1D-01, r^2= 1.2D+00 + MO Center= -5.6D-02, 2.1D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.798827 1 O s 2 -1.144671 1 O s @@ -45048,7 +45928,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.278491 1 O dzz 7 -0.214555 1 O px Vector 12 Occ=0.000000D+00 E= 1.493299D+00 - MO Center= 5.3D-01, 2.0D-15, -2.9D-01, r^2= 9.7D-01 + MO Center= 5.3D-01, 3.6D-14, -2.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.340657 1 O s 19 -1.511545 3 H s @@ -45058,7 +45938,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.432778 1 O dyy 15 -0.318395 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.546608D+00 - MO Center= -4.7D-01, 2.3D-14, -2.0D-01, r^2= 8.6D-01 + MO Center= -4.7D-01, -4.5D-16, -2.0D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.448412 2 H s 6 -1.346857 1 O s @@ -45068,14 +45948,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.359850 1 O pz 13 0.346633 1 O dyy Vector 14 Occ=0.000000D+00 E= 1.975067D+00 - MO Center= -9.5D-04, -1.1D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -9.5D-04, -2.3D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999527 1 O dzz 10 -0.533591 1 O dxx 13 -0.433939 1 O dyy 6 -0.277921 1 O s Vector 15 Occ=0.000000D+00 E= 1.982803D+00 - MO Center= -7.5D-04, -1.8D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -7.5D-04, -5.5D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731306 1 O dxy @@ -45087,9 +45967,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.332275540299 0.000000000000 0.084921692079 - 0.000000000000 3.940043650899 0.000000000000 - 0.084921692079 0.000000000000 2.607768110599 + 1.332275540534 0.000000000000 0.084921692272 + 0.000000000000 3.940043650478 0.000000000000 + 0.084921692272 0.000000000000 2.607768109944 Mulliken analysis of the total density -------------------------------------- @@ -45105,14 +45985,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.016003 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.773119 0.000000 0.194759 2 2 0 0 -3.300326 0.000000 2.587446 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.027877 0.000000 -0.079618 2 0 2 0 -5.034371 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -45132,17 +46012,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7732849419 A.U. DMX 0.0160025451 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7731193439 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7732849419 A.U. - Dipole moment 1.9655091261 Debye(s) - DMX 0.0406747199 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9650882148 DMZEFC 0.0000000000 + Dipole moment 1.9655091263 Debye(s) + DMX 0.0406747200 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9650882150 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9655091261 DEBYE(S) + Total dipole 1.9655091263 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -45160,8 +46040,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -45175,7 +46055,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 25.5s + Forming initial guess at 49.1s Loading old vectors from job with title : @@ -45183,7 +46063,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 25.5s + Starting SCF solution at 49.1s @@ -45198,48 +46078,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9286096400 1.64D-01 7.21D-02 23.9 - 2 -75.9300551049 8.38D-03 3.44D-03 23.9 - 3 -75.9300619790 2.02D-05 8.93D-06 23.9 - 4 -75.9300619791 3.33D-08 2.25D-08 24.0 + 1 -75.9286096399 1.64D-01 7.21D-02 48.8 + 2 -75.9300551049 8.38D-03 3.44D-03 48.8 + 3 -75.9300619790 2.02D-05 8.93D-06 48.9 + 4 -75.9300619790 3.33D-08 2.25D-08 49.0 Final RHF results ------------------ - Total SCF energy = -75.930061979060 - One-electron energy = -126.337903842136 - Two-electron energy = 39.267131292891 - Nuclear repulsion energy = 11.140710570185 + Total SCF energy = -75.930061979040 + One-electron energy = -126.337903842313 + Two-electron energy = 39.267131292955 + Nuclear repulsion energy = 11.140710570317 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5265 - 2 -1.4482 - 3 -0.8128 - 4 -0.6001 - 5 -0.5142 - 6 0.2395 - 7 0.3392 - 8 1.0952 - 9 1.1245 - 10 1.1651 - 11 1.4089 - 12 1.4590 - 13 1.5013 - 14 1.9820 - 15 1.9909 + 1 -20.5265 + 2 -1.4482 + 3 -0.8128 + 4 -0.6001 + 5 -0.5142 + 6 0.2395 + 7 0.3392 + 8 1.0952 + 9 1.1245 + 10 1.1651 + 11 1.4089 + 12 1.4590 + 13 1.5013 + 14 1.9820 + 15 1.9909 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.448230D+00 - MO Center= -1.6D-02, -2.7D-14, -1.0D-01, r^2= 4.5D-01 + MO Center= -1.6D-02, -3.3D-14, -1.0D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473934 1 O s 6 0.345048 1 O s @@ -45247,41 +46127,41 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.165284 3 H s Vector 3 Occ=2.000000D+00 E=-8.128433D-01 - MO Center= 2.2D-02, 2.4D-14, -7.7D-02, r^2= 6.2D-01 + MO Center= 2.2D-02, 1.2D-14, -7.7D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.541333 1 O px 7 0.260196 1 O px 16 -0.253771 2 H s 18 0.249841 3 H s Vector 4 Occ=2.000000D+00 E=-6.001006D-01 - MO Center= 4.3D-04, 6.5D-14, 2.5D-01, r^2= 5.8D-01 + MO Center= 4.3D-04, 1.0D-13, 2.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575695 1 O pz 9 0.395231 1 O pz 6 0.350436 1 O s 2 0.172111 1 O s Vector 5 Occ=2.000000D+00 E=-5.141639D-01 - MO Center= -2.4D-03, 8.1D-14, 7.9D-02, r^2= 6.0D-01 + MO Center= -2.4D-03, 1.2D-13, 7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639886 1 O py 8 0.510779 1 O py Vector 6 Occ=0.000000D+00 E= 2.395274D-01 - MO Center= 5.4D-02, -8.9D-14, -6.6D-01, r^2= 2.6D+00 + MO Center= 5.4D-02, -1.4D-13, -6.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.800934 1 O s 19 -1.213466 3 H s 17 -1.170753 2 H s 9 -0.454564 1 O pz Vector 7 Occ=0.000000D+00 E= 3.392490D-01 - MO Center= -5.2D-02, -3.1D-15, -6.2D-01, r^2= 2.8D+00 + MO Center= -5.2D-02, 2.3D-15, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.858156 2 H s 19 -1.740970 3 H s 7 0.908056 1 O px 3 0.273378 1 O px Vector 8 Occ=0.000000D+00 E= 1.095221D+00 - MO Center= 1.1D-01, -6.8D-15, 2.5D-01, r^2= 1.2D+00 + MO Center= 1.1D-01, 8.6D-15, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.450800 1 O px 16 0.794814 2 H s @@ -45290,7 +46170,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.174596 1 O pz Vector 9 Occ=0.000000D+00 E= 1.124517D+00 - MO Center= -7.0D-02, 1.8D-14, 4.8D-01, r^2= 1.1D+00 + MO Center= -7.0D-02, 1.3D-13, 4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.066909 1 O pz 6 0.838145 1 O s @@ -45300,13 +46180,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.205026 2 H s 7 -0.176707 1 O px Vector 10 Occ=0.000000D+00 E= 1.165088D+00 - MO Center= -1.1D-03, -7.7D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.1D-03, -2.1D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036527 1 O py 4 -0.962343 1 O py Vector 11 Occ=0.000000D+00 E= 1.408941D+00 - MO Center= 4.0D-02, -5.4D-15, -1.7D-01, r^2= 8.6D-01 + MO Center= 4.0D-02, -3.7D-14, -1.7D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.937459 1 O s 18 -0.861900 3 H s @@ -45316,7 +46196,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.328791 1 O pz 3 0.246786 1 O px Vector 12 Occ=0.000000D+00 E= 1.458991D+00 - MO Center= 3.9D-01, 4.8D-14, -3.7D-01, r^2= 1.4D+00 + MO Center= 3.9D-01, 8.8D-14, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.805603 1 O s 2 -1.542293 1 O s @@ -45326,7 +46206,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.434292 1 O px 13 -0.428174 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.501331D+00 - MO Center= -4.5D-01, 1.8D-14, -1.8D-01, r^2= 1.0D+00 + MO Center= -4.5D-01, -2.0D-15, -1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.503610 2 H s 6 -1.346413 1 O s @@ -45336,14 +46216,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.287194 1 O pz 9 0.266079 1 O pz Vector 14 Occ=0.000000D+00 E= 1.981966D+00 - MO Center= -9.6D-04, -1.1D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -9.6D-04, -2.3D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004359 1 O dzz 10 -0.543926 1 O dxx 13 -0.416170 1 O dyy 6 -0.288308 1 O s Vector 15 Occ=0.000000D+00 E= 1.990857D+00 - MO Center= -4.9D-04, -1.8D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -4.9D-04, -6.4D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731000 1 O dxy @@ -45355,9 +46235,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.459300036277 0.000000000000 0.088854953813 - 0.000000000000 4.312496296670 0.000000000000 - 0.088854953813 0.000000000000 2.853196260393 + 1.459300036569 0.000000000000 0.088854954019 + 0.000000000000 4.312496296577 0.000000000000 + 0.088854954019 0.000000000000 2.853196260008 Mulliken analysis of the total density -------------------------------------- @@ -45373,14 +46253,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.015346 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.792758 0.000000 0.159349 2 2 0 0 -3.262866 0.000000 2.830969 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.029652 0.000000 -0.083412 2 0 2 0 -5.096856 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -45398,19 +46278,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7929062506 A.U. + Dipole moment 0.7929062507 A.U. DMX 0.0153460392 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7927577318 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7927577319 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7929062506 A.U. + Total dipole 0.7929062507 A.U. - Dipole moment 2.0153818953 Debye(s) - DMX 0.0390060357 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0150043953 DMZEFC 0.0000000000 + Dipole moment 2.0153818954 Debye(s) + DMX 0.0390060358 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0150043954 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0153818953 DEBYE(S) + Total dipole 2.0153818954 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -45428,8 +46308,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -45443,7 +46323,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 25.6s + Forming initial guess at 49.3s Loading old vectors from job with title : @@ -45451,7 +46331,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 25.6s + Starting SCF solution at 49.3s @@ -45466,48 +46346,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9643957325 1.53D-01 5.35D-02 24.0 - 2 -75.9657100597 8.32D-03 3.53D-03 24.0 - 3 -75.9657171668 2.17D-05 9.95D-06 24.1 - 4 -75.9657171669 4.10D-08 2.80D-08 24.1 + 1 -75.9643957326 1.53D-01 5.35D-02 49.0 + 2 -75.9657100597 8.32D-03 3.53D-03 49.1 + 3 -75.9657171668 2.17D-05 9.95D-06 49.2 + 4 -75.9657171669 4.10D-08 2.80D-08 49.3 Final RHF results ------------------ - Total SCF energy = -75.965717166865 - One-electron energy = -125.572577717500 - Two-electron energy = 38.938001611278 - Nuclear repulsion energy = 10.668858939356 + Total SCF energy = -75.965717166877 + One-electron energy = -125.572577717001 + Two-electron energy = 38.938001611054 + Nuclear repulsion energy = 10.668858939070 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5334 - 2 -1.4224 - 3 -0.7892 - 4 -0.5935 - 5 -0.5099 - 6 0.2348 - 7 0.3336 - 8 1.0831 - 9 1.1299 - 10 1.1662 - 11 1.3575 - 12 1.4452 - 13 1.4652 - 14 1.9899 - 15 1.9994 + 1 -20.5334 + 2 -1.4224 + 3 -0.7892 + 4 -0.5935 + 5 -0.5099 + 6 0.2348 + 7 0.3336 + 8 1.0831 + 9 1.1299 + 10 1.1662 + 11 1.3575 + 12 1.4452 + 13 1.4652 + 14 1.9899 + 15 1.9994 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.422379D+00 - MO Center= -1.6D-02, -2.7D-14, -9.3D-02, r^2= 4.7D-01 + MO Center= -1.6D-02, -3.4D-14, -9.3D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474092 1 O s 6 0.368218 1 O s @@ -45515,27 +46395,27 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.155879 3 H s Vector 3 Occ=2.000000D+00 E=-7.892224D-01 - MO Center= 2.1D-02, 2.4D-14, -8.2D-02, r^2= 6.5D-01 + MO Center= 2.1D-02, 1.2D-14, -8.2D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.533339 1 O px 7 0.272225 1 O px 16 -0.249266 2 H s 18 0.244668 3 H s Vector 4 Occ=2.000000D+00 E=-5.934702D-01 - MO Center= 1.4D-03, 6.7D-14, 2.3D-01, r^2= 6.0D-01 + MO Center= 1.4D-03, 1.1D-13, 2.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.571798 1 O pz 9 0.398592 1 O pz 6 0.345701 1 O s 2 0.170124 1 O s Vector 5 Occ=2.000000D+00 E=-5.098620D-01 - MO Center= -2.4D-03, 7.2D-14, 8.3D-02, r^2= 6.0D-01 + MO Center= -2.4D-03, 1.1D-13, 8.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638987 1 O py 8 0.511842 1 O py Vector 6 Occ=0.000000D+00 E= 2.347536D-01 - MO Center= 6.1D-02, -8.3D-14, -6.6D-01, r^2= 2.6D+00 + MO Center= 6.1D-02, -1.3D-13, -6.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.719371 1 O s 19 -1.187550 3 H s @@ -45543,14 +46423,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.162964 1 O pz Vector 7 Occ=0.000000D+00 E= 3.336043D-01 - MO Center= -6.1D-02, -3.4D-15, -6.2D-01, r^2= 2.8D+00 + MO Center= -6.1D-02, 2.4D-15, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.765432 2 H s 19 -1.642063 3 H s 7 0.893381 1 O px 3 0.284641 1 O px Vector 8 Occ=0.000000D+00 E= 1.083119D+00 - MO Center= 8.4D-02, -6.9D-15, 2.0D-01, r^2= 1.2D+00 + MO Center= 8.4D-02, 5.3D-15, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.287997 1 O px 18 -0.838363 3 H s @@ -45558,7 +46438,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.165457 2 H s Vector 9 Occ=0.000000D+00 E= 1.129901D+00 - MO Center= -1.9D-02, 1.5D-14, 4.9D-01, r^2= 1.1D+00 + MO Center= -1.9D-02, 1.5D-13, 4.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.035226 1 O s 9 1.020026 1 O pz @@ -45568,13 +46448,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.214191 1 O dxx 19 -0.153709 3 H s Vector 10 Occ=0.000000D+00 E= 1.166212D+00 - MO Center= -1.2D-03, -7.0D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.2D-03, -2.2D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035953 1 O py 4 -0.963020 1 O py Vector 11 Occ=0.000000D+00 E= 1.357499D+00 - MO Center= 8.9D-02, -2.0D-14, -2.2D-01, r^2= 8.4D-01 + MO Center= 8.9D-02, -5.5D-14, -2.2D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.848994 3 H s 16 0.835543 2 H s @@ -45584,7 +46464,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.221250 1 O pz 3 -0.213333 1 O px Vector 12 Occ=0.000000D+00 E= 1.445162D+00 - MO Center= 3.4D-01, 5.5D-14, -3.4D-01, r^2= 1.4D+00 + MO Center= 3.4D-01, 9.3D-14, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.835696 1 O s 2 -1.467123 1 O s @@ -45594,7 +46474,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.390792 1 O dzz 5 0.374784 1 O pz Vector 13 Occ=0.000000D+00 E= 1.465235D+00 - MO Center= -4.7D-01, 1.8D-14, -1.8D-01, r^2= 1.1D+00 + MO Center= -4.7D-01, -1.2D-15, -1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.813475 1 O s 17 -1.556765 2 H s @@ -45604,14 +46484,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.291054 1 O dxz 5 0.275302 1 O pz Vector 14 Occ=0.000000D+00 E= 1.989899D+00 - MO Center= -9.6D-04, -1.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.6D-04, -2.3D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007577 1 O dzz 10 -0.550688 1 O dxx 13 -0.404134 1 O dyy 6 -0.286111 1 O s Vector 15 Occ=0.000000D+00 E= 1.999441D+00 - MO Center= -2.8D-04, -1.8D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -2.8D-04, -6.2D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730691 1 O dxy @@ -45623,9 +46503,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.592110374740 0.000000000000 0.092788217033 - 0.000000000000 4.701775925431 0.000000000000 - 0.092788217033 0.000000000000 3.109665550690 + 1.592110375094 0.000000000000 0.092788217253 + 0.000000000000 4.701775925695 0.000000000000 + 0.092788217253 0.000000000000 3.109665550602 Mulliken analysis of the total density -------------------------------------- @@ -45641,14 +46521,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.014555 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.811310 0.000000 0.123938 2 2 0 0 -3.221157 0.000000 3.085447 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.031272 0.000000 -0.087205 2 0 2 0 -5.157487 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -45666,19 +46546,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8114410140 A.U. + Dipole moment 0.8114410141 A.U. DMX 0.0145547982 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8113104690 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8113104691 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8114410140 A.U. + Total dipole 0.8114410141 A.U. - Dipole moment 2.0624929208 Debye(s) + Dipole moment 2.0624929210 Debye(s) DMX 0.0369948865 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0621611059 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0621611061 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0624929208 DEBYE(S) + Total dipole 2.0624929210 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -45696,8 +46576,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -45711,7 +46591,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 25.8s + Forming initial guess at 49.6s Loading old vectors from job with title : @@ -45719,7 +46599,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 25.8s + Starting SCF solution at 49.6s @@ -45734,75 +46614,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9880086697 1.43D-01 5.53D-02 24.1 - 2 -75.9892021926 8.28D-03 3.60D-03 24.2 - 3 -75.9892094632 2.51D-05 1.18D-05 24.2 - 4 -75.9892094632 5.67D-08 3.70D-08 24.2 + 1 -75.9880086697 1.43D-01 5.53D-02 49.3 + 2 -75.9892021926 8.28D-03 3.60D-03 49.4 + 3 -75.9892094632 2.51D-05 1.18D-05 49.5 + 4 -75.9892094632 5.67D-08 3.70D-08 49.6 Final RHF results ------------------ - Total SCF energy = -75.989209463245 - One-electron energy = -124.852643050811 - Two-electron energy = 38.628066271541 - Nuclear repulsion energy = 10.235367316025 + Total SCF energy = -75.989209463221 + One-electron energy = -124.852643051501 + Two-electron energy = 38.628066271831 + Nuclear repulsion energy = 10.235367316448 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5404 - 2 -1.3984 - 3 -0.7666 - 4 -0.5869 - 5 -0.5060 - 6 0.2293 - 7 0.3271 - 8 1.0692 - 9 1.1339 - 10 1.1670 - 11 1.3020 - 12 1.4310 - 13 1.4433 - 14 1.9985 - 15 2.0083 + 1 -20.5404 + 2 -1.3984 + 3 -0.7666 + 4 -0.5869 + 5 -0.5060 + 6 0.2293 + 7 0.3271 + 8 1.0692 + 9 1.1339 + 10 1.1670 + 11 1.3020 + 12 1.4310 + 13 1.4433 + 14 1.9985 + 15 2.0083 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.398401D+00 - MO Center= -1.5D-02, -2.7D-14, -8.4D-02, r^2= 4.8D-01 + MO Center= -1.5D-02, -3.4D-14, -8.4D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474286 1 O s 6 0.389569 1 O s 1 -0.207920 1 O s 16 0.161719 2 H s Vector 3 Occ=2.000000D+00 E=-7.665810D-01 - MO Center= 2.0D-02, 2.5D-14, -8.7D-02, r^2= 6.8D-01 + MO Center= 2.0D-02, 1.1D-14, -8.7D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.525782 1 O px 7 0.282721 1 O px 16 -0.245216 2 H s 18 0.239783 3 H s Vector 4 Occ=2.000000D+00 E=-5.868964D-01 - MO Center= 2.7D-03, 7.0D-14, 2.2D-01, r^2= 6.2D-01 + MO Center= 2.7D-03, 1.1D-13, 2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.567816 1 O pz 9 0.401169 1 O pz 6 0.340488 1 O s 2 0.168229 1 O s Vector 5 Occ=2.000000D+00 E=-5.060001D-01 - MO Center= -2.4D-03, 6.3D-14, 8.6D-02, r^2= 6.0D-01 + MO Center= -2.4D-03, 9.6D-14, 8.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638573 1 O py 8 0.512377 1 O py Vector 6 Occ=0.000000D+00 E= 2.293089D-01 - MO Center= 6.8D-02, -7.7D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= 6.8D-02, -1.2D-13, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.637880 1 O s 19 -1.160664 3 H s @@ -45810,37 +46690,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.176732 1 O pz Vector 7 Occ=0.000000D+00 E= 3.270598D-01 - MO Center= -7.1D-02, -3.6D-15, -6.2D-01, r^2= 2.8D+00 + MO Center= -7.1D-02, 2.6D-15, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.679002 2 H s 19 -1.549436 3 H s 7 0.878503 1 O px 3 0.296165 1 O px Vector 8 Occ=0.000000D+00 E= 1.069219D+00 - MO Center= 8.4D-02, -6.5D-15, 1.4D-01, r^2= 1.2D+00 + MO Center= 8.4D-02, 4.2D-15, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.113229 1 O px 18 -0.872575 3 H s 16 0.769345 2 H s 12 0.308279 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.133904D+00 - MO Center= 7.8D-03, 6.7D-15, 5.0D-01, r^2= 1.2D+00 + MO Center= 7.8D-03, 1.6D-13, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.221109 1 O s 9 0.963904 1 O pz 2 -0.727749 1 O s 5 -0.720530 1 O pz - 18 0.332393 3 H s 16 0.290699 2 H s - 13 -0.290365 1 O dyy 15 -0.287901 1 O dzz - 19 -0.220821 3 H s 10 -0.220158 1 O dxx + 18 0.332393 3 H s 13 -0.290365 1 O dyy + 16 0.290699 2 H s 15 -0.287901 1 O dzz + 10 -0.220158 1 O dxx 19 -0.220821 3 H s Vector 10 Occ=0.000000D+00 E= 1.167018D+00 - MO Center= -1.3D-03, -5.4D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.3D-03, -2.2D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035651 1 O py 4 -0.963352 1 O py Vector 11 Occ=0.000000D+00 E= 1.301980D+00 - MO Center= 4.9D-02, -2.7D-14, -2.5D-01, r^2= 9.0D-01 + MO Center= 4.9D-02, -7.2D-14, -2.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.864725 2 H s 18 0.802013 3 H s @@ -45850,7 +46730,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.207192 1 O s Vector 12 Occ=0.000000D+00 E= 1.431047D+00 - MO Center= 2.2D-01, 1.1D-14, -1.1D-01, r^2= 1.3D+00 + MO Center= 2.2D-01, 3.7D-14, -1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.584583 1 O s 7 1.320570 1 O px @@ -45860,7 +46740,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.292082 1 O dxx 12 -0.201673 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.443324D+00 - MO Center= -3.4D-01, 5.9D-14, -3.6D-01, r^2= 1.4D+00 + MO Center= -3.4D-01, 5.2D-14, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.782523 1 O s 2 -1.484054 1 O s @@ -45870,14 +46750,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.411375 1 O px 15 -0.397277 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.998451D+00 - MO Center= -9.4D-04, -1.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.4D-04, -2.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009618 1 O dzz 10 -0.555435 1 O dxx 13 -0.396029 1 O dyy 6 -0.275879 1 O s Vector 15 Occ=0.000000D+00 E= 2.008315D+00 - MO Center= -1.1D-04, -1.9D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.1D-04, -6.4D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730392 1 O dxy @@ -45889,9 +46769,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.730706555690 0.000000000000 0.096721481741 - 0.000000000000 5.107882537182 0.000000000000 - 0.096721481741 0.000000000000 3.377175981492 + 1.730706555747 0.000000000000 0.096721481963 + 0.000000000000 5.107882536776 0.000000000000 + 0.096721481963 0.000000000000 3.377175981029 Mulliken analysis of the total density -------------------------------------- @@ -45907,14 +46787,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.013652 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.828567 0.000000 0.088527 2 2 0 0 -3.175912 0.000000 3.350880 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.032725 0.000000 -0.090999 2 0 2 0 -5.216416 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -45934,17 +46814,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8286793162 A.U. DMX 0.0136523737 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8285668481 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8286793162 A.U. - Dipole moment 2.1063086456 Debye(s) - DMX 0.0347011348 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1060227781 DMZEFC 0.0000000000 + Dipole moment 2.1063086457 Debye(s) + DMX 0.0347011349 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1060227782 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1063086456 DEBYE(S) + Total dipole 2.1063086457 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -45962,8 +46842,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -45977,7 +46857,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 25.9s + Forming initial guess at 49.9s Loading old vectors from job with title : @@ -45985,7 +46865,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 25.9s + Starting SCF solution at 49.9s @@ -46000,75 +46880,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0019724897 1.33D-01 5.26D-02 24.3 - 2 -76.0030564778 8.16D-03 3.67D-03 24.3 - 3 -76.0030639149 2.69D-05 1.37D-05 24.3 - 4 -76.0030639149 7.30D-08 4.59D-08 24.4 + 1 -76.0019724897 1.33D-01 5.26D-02 49.6 + 2 -76.0030564778 8.16D-03 3.67D-03 49.7 + 3 -76.0030639149 2.69D-05 1.37D-05 49.8 + 4 -76.0030639149 7.30D-08 4.59D-08 49.8 Final RHF results ------------------ - Total SCF energy = -76.003063914934 - One-electron energy = -124.174437996367 - Two-electron energy = 38.335635063401 - Nuclear repulsion energy = 9.835739018032 + Total SCF energy = -76.003063914927 + One-electron energy = -124.174437996427 + Two-electron energy = 38.335635063422 + Nuclear repulsion energy = 9.835739018077 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5474 - 2 -1.3763 - 3 -0.7449 - 4 -0.5804 - 5 -0.5026 - 6 0.2232 - 7 0.3196 - 8 1.0540 - 9 1.1362 - 10 1.1676 - 11 1.2488 - 12 1.4101 - 13 1.4367 - 14 2.0073 - 15 2.0173 + 1 -20.5474 + 2 -1.3763 + 3 -0.7449 + 4 -0.5804 + 5 -0.5026 + 6 0.2232 + 7 0.3196 + 8 1.0540 + 9 1.1362 + 10 1.1676 + 11 1.2488 + 12 1.4101 + 13 1.4367 + 14 2.0073 + 15 2.0173 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.376274D+00 - MO Center= -1.5D-02, -2.7D-14, -7.4D-02, r^2= 4.9D-01 + MO Center= -1.5D-02, -3.5D-14, -7.4D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474657 1 O s 6 0.409082 1 O s 1 -0.208389 1 O s 16 0.152388 2 H s Vector 3 Occ=2.000000D+00 E=-7.449372D-01 - MO Center= 1.8D-02, 2.5D-14, -9.2D-02, r^2= 7.1D-01 + MO Center= 1.8D-02, 1.1D-14, -9.2D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.518653 1 O px 7 0.291902 1 O px 16 -0.241502 2 H s 18 0.235090 3 H s Vector 4 Occ=2.000000D+00 E=-5.803798D-01 - MO Center= 4.1D-03, 7.2D-14, 2.0D-01, r^2= 6.5D-01 + MO Center= 4.1D-03, 1.1D-13, 2.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.563748 1 O pz 9 0.403046 1 O pz 6 0.334727 1 O s 2 0.166360 1 O s Vector 5 Occ=2.000000D+00 E=-5.025753D-01 - MO Center= -2.4D-03, 5.5D-14, 9.0D-02, r^2= 6.0D-01 + MO Center= -2.4D-03, 8.4D-14, 9.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638587 1 O py 8 0.512447 1 O py Vector 6 Occ=0.000000D+00 E= 2.231830D-01 - MO Center= 7.6D-02, -7.0D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= 7.6D-02, -1.1D-13, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.556745 1 O s 19 -1.132823 3 H s @@ -46076,14 +46956,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.190716 1 O pz Vector 7 Occ=0.000000D+00 E= 3.196372D-01 - MO Center= -8.0D-02, -3.8D-15, -6.2D-01, r^2= 2.8D+00 + MO Center= -8.0D-02, 2.7D-15, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.597943 2 H s 19 -1.462409 3 H s 7 0.863297 1 O px 3 0.307765 1 O px Vector 8 Occ=0.000000D+00 E= 1.054034D+00 - MO Center= 9.9D-02, -6.6D-15, 7.4D-02, r^2= 1.3D+00 + MO Center= 9.9D-02, 4.5D-15, 7.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.939880 1 O px 18 -0.898172 3 H s @@ -46091,7 +46971,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.297527 3 H s 17 -0.151068 2 H s Vector 9 Occ=0.000000D+00 E= 1.136161D+00 - MO Center= 2.5D-02, -5.3D-15, 4.8D-01, r^2= 1.2D+00 + MO Center= 2.5D-02, 1.6D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.394899 1 O s 9 0.903555 1 O pz @@ -46101,13 +46981,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.286170 3 H s 17 -0.225843 2 H s Vector 10 Occ=0.000000D+00 E= 1.167569D+00 - MO Center= -1.3D-03, -2.1D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.3D-03, -1.7D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035592 1 O py 4 -0.963383 1 O py Vector 11 Occ=0.000000D+00 E= 1.248822D+00 - MO Center= -6.3D-03, -4.4D-14, -2.6D-01, r^2= 9.8D-01 + MO Center= -6.3D-03, -1.1D-13, -2.6D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.872705 2 H s 18 0.752612 3 H s @@ -46117,7 +46997,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.201075 1 O s Vector 12 Occ=0.000000D+00 E= 1.410080D+00 - MO Center= 5.6D-03, 6.0D-16, -2.8D-02, r^2= 1.4D+00 + MO Center= 5.6D-03, 8.3D-15, -2.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.486261 1 O px 19 -1.060785 3 H s @@ -46125,7 +47005,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.324482 1 O s 16 -0.293618 2 H s Vector 13 Occ=0.000000D+00 E= 1.436749D+00 - MO Center= -9.5D-02, 6.5D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= -9.5D-02, 7.7D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.906119 1 O s 2 -1.525329 1 O s @@ -46135,14 +47015,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.329056 1 O dyy 18 -0.282245 3 H s Vector 14 Occ=0.000000D+00 E= 2.007289D+00 - MO Center= -9.3D-04, -1.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.3D-04, -2.1D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010770 1 O dzz 10 -0.559164 1 O dxx 13 -0.390522 1 O dyy 6 -0.260858 1 O s Vector 15 Occ=0.000000D+00 E= 2.017266D+00 - MO Center= 1.7D-05, -1.9D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.7D-05, -6.8D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730113 1 O dxy @@ -46154,9 +47034,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.875088579125 0.000000000000 0.100654747935 - 0.000000000000 5.530816131922 0.000000000000 - 0.100654747935 0.000000000000 3.655727552797 + 1.875088579238 0.000000000000 0.100654748170 + 0.000000000000 5.530816131893 0.000000000000 + 0.100654748170 0.000000000000 3.655727552655 Mulliken analysis of the total density -------------------------------------- @@ -46172,14 +47052,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.012660 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.844360 0.000000 0.053116 2 2 0 0 -3.127827 0.000000 3.627269 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.033997 0.000000 -0.094793 2 0 2 0 -5.273774 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -46199,17 +47079,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8444551036 A.U. DMX 0.0126598218 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8443602021 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8444551036 A.U. - Dipole moment 2.1464070005 Debye(s) + Dipole moment 2.1464070006 Debye(s) DMX 0.0321783006 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1461657832 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1464070005 DEBYE(S) + Total dipole 2.1464070006 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -46227,8 +47107,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -46242,7 +47122,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 26.1s + Forming initial guess at 50.2s Loading old vectors from job with title : @@ -46250,7 +47130,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 26.1s + Starting SCF solution at 50.2s @@ -46265,75 +47145,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0083012541 1.24D-01 5.48D-02 24.4 - 2 -76.0092869684 8.04D-03 3.73D-03 24.4 - 3 -76.0092945355 3.00D-05 1.57D-05 24.5 - 4 -76.0092945356 9.45D-08 5.67D-08 24.5 + 1 -76.0083012541 1.24D-01 5.48D-02 49.9 + 2 -76.0092869684 8.04D-03 3.73D-03 49.9 + 3 -76.0092945355 3.00D-05 1.57D-05 50.0 + 4 -76.0092945356 9.45D-08 5.67D-08 50.1 Final RHF results ------------------ - Total SCF energy = -76.009294535586 - One-electron energy = -123.534598361037 - Two-electron energy = 38.059149850753 - Nuclear repulsion energy = 9.466153974698 + Total SCF energy = -76.009294535583 + One-electron energy = -123.534598360539 + Two-electron energy = 38.059149850536 + Nuclear repulsion energy = 9.466153974420 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5544 - 2 -1.3560 - 3 -0.7243 - 4 -0.5739 - 5 -0.4996 - 6 0.2164 - 7 0.3114 - 8 1.0381 - 9 1.1358 - 10 1.1679 - 11 1.2008 - 12 1.3929 - 13 1.4329 - 14 2.0161 - 15 2.0261 + 1 -20.5544 + 2 -1.3560 + 3 -0.7243 + 4 -0.5739 + 5 -0.4996 + 6 0.2164 + 7 0.3114 + 8 1.0381 + 9 1.1358 + 10 1.1679 + 11 1.2008 + 12 1.3929 + 13 1.4329 + 14 2.0161 + 15 2.0261 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.355957D+00 - MO Center= -1.4D-02, -2.7D-14, -6.4D-02, r^2= 5.0D-01 + MO Center= -1.4D-02, -3.5D-14, -6.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475297 1 O s 6 0.426786 1 O s 1 -0.209098 1 O s Vector 3 Occ=2.000000D+00 E=-7.242972D-01 - MO Center= 1.6D-02, 2.5D-14, -9.7D-02, r^2= 7.5D-01 + MO Center= 1.6D-02, 1.1D-14, -9.7D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511939 1 O px 7 0.299942 1 O px 16 -0.238036 2 H s 18 0.230518 3 H s Vector 4 Occ=2.000000D+00 E=-5.739208D-01 - MO Center= 5.8D-03, 7.4D-14, 1.9D-01, r^2= 6.7D-01 + MO Center= 5.8D-03, 1.2D-13, 1.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.559596 1 O pz 9 0.404308 1 O pz 6 0.328366 1 O s 2 0.164467 1 O s Vector 5 Occ=2.000000D+00 E=-4.995835D-01 - MO Center= -2.4D-03, 4.6D-14, 9.3D-02, r^2= 6.0D-01 + MO Center= -2.4D-03, 7.2D-14, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638977 1 O py 8 0.512108 1 O py Vector 6 Occ=0.000000D+00 E= 2.163827D-01 - MO Center= 8.3D-02, -6.4D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= 8.3D-02, -1.0D-13, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.476293 1 O s 19 -1.104078 3 H s @@ -46341,14 +47221,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.204797 1 O pz Vector 7 Occ=0.000000D+00 E= 3.113732D-01 - MO Center= -9.0D-02, -4.0D-15, -6.2D-01, r^2= 2.7D+00 + MO Center= -9.0D-02, 2.7D-15, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.521519 2 H s 19 -1.380492 3 H s 7 0.847656 1 O px 3 0.319262 1 O px Vector 8 Occ=0.000000D+00 E= 1.038143D+00 - MO Center= 1.2D-01, -6.7D-15, 2.2D-03, r^2= 1.4D+00 + MO Center= 1.2D-01, 4.6D-15, 2.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.918515 3 H s 7 -0.774495 1 O px @@ -46356,7 +47236,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.337667 1 O dxz 17 0.277525 2 H s Vector 9 Occ=0.000000D+00 E= 1.135761D+00 - MO Center= 3.7D-02, -3.0D-14, 4.0D-01, r^2= 1.4D+00 + MO Center= 3.7D-02, 1.0D-13, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.544687 1 O s 2 -0.869625 1 O s @@ -46366,13 +47246,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.326049 2 H s 15 -0.317433 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.167914D+00 - MO Center= -1.4D-03, 8.6D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.4D-03, 6.1D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035747 1 O py 4 -0.963152 1 O py Vector 11 Occ=0.000000D+00 E= 1.200818D+00 - MO Center= -6.2D-02, -1.2D-13, -2.0D-01, r^2= 1.1D+00 + MO Center= -6.2D-02, -2.9D-13, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.840908 2 H s 18 0.681489 3 H s @@ -46382,7 +47262,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.179634 1 O pz Vector 12 Occ=0.000000D+00 E= 1.392912D+00 - MO Center= -2.7D-02, -1.6D-15, 1.9D-02, r^2= 1.4D+00 + MO Center= -2.7D-02, 3.5D-15, 1.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.524073 1 O px 3 -1.041810 1 O px @@ -46390,7 +47270,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.205301 2 H s Vector 13 Occ=0.000000D+00 E= 1.432934D+00 - MO Center= -4.4D-02, 6.2D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= -4.4D-02, 7.8D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.732771 1 O s 2 -1.471946 1 O s @@ -46400,14 +47280,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.304487 1 O dyy 18 -0.302595 3 H s Vector 14 Occ=0.000000D+00 E= 2.016148D+00 - MO Center= -9.1D-04, -1.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.1D-04, -2.1D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011238 1 O dzz 10 -0.562494 1 O dxx 13 -0.386654 1 O dyy 6 -0.243298 1 O s Vector 15 Occ=0.000000D+00 E= 2.026117D+00 - MO Center= 1.1D-04, -1.9D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.1D-04, -7.0D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729863 1 O dxy @@ -46419,9 +47299,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.025256445047 0.000000000000 0.104588015616 - 0.000000000000 5.970576709653 0.000000000000 - 0.104588015616 0.000000000000 3.945320264606 + 2.025256445218 0.000000000000 0.104588015864 + 0.000000000000 5.970576710030 0.000000000000 + 0.104588015864 0.000000000000 3.945320264812 Mulliken analysis of the total density -------------------------------------- @@ -46437,14 +47317,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.011596 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.858565 0.000000 0.017705 2 2 0 0 -3.077564 0.000000 3.914613 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.035076 0.000000 -0.098587 2 0 2 0 -5.329667 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -46464,15 +47344,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8586428429 A.U. DMX 0.0115955647 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8585645430 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8586428429 A.U. Dipole moment 2.1824689094 Debye(s) - DMX 0.0294732083 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1822698894 DMZEFC 0.0000000000 + DMX 0.0294732084 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1822698895 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1824689094 DEBYE(S) @@ -46492,8 +47372,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -46507,7 +47387,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 26.2s + Forming initial guess at 50.5s Loading old vectors from job with title : @@ -46515,7 +47395,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 26.2s + Starting SCF solution at 50.5s @@ -46530,75 +47410,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0086047820 1.16D-01 5.14D-02 24.6 - 2 -76.0095027762 7.90D-03 3.78D-03 24.6 - 3 -76.0095104302 3.39D-05 1.79D-05 24.6 - 4 -76.0095104303 2.49D-08 9.87D-09 24.7 + 1 -76.0086047820 1.16D-01 5.14D-02 50.2 + 2 -76.0095027762 7.90D-03 3.78D-03 50.2 + 3 -76.0095104302 3.39D-05 1.79D-05 50.3 + 4 -76.0095104303 2.49D-08 9.87D-09 50.4 Final RHF results ------------------ - Total SCF energy = -76.009510430302 - One-electron energy = -122.930046945166 - Two-electron energy = 37.797190472796 - Nuclear repulsion energy = 9.123346042068 + Total SCF energy = -76.009510430300 + One-electron energy = -122.930046945674 + Two-electron energy = 37.797190473018 + Nuclear repulsion energy = 9.123346042356 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5612 - 2 -1.3374 - 3 -0.7047 - 4 -0.5675 - 5 -0.4970 - 6 0.2089 - 7 0.3023 - 8 1.0222 - 9 1.1276 - 10 1.1639 - 11 1.1681 - 12 1.3800 - 13 1.4301 - 14 2.0248 - 15 2.0347 + 1 -20.5612 + 2 -1.3374 + 3 -0.7047 + 4 -0.5675 + 5 -0.4970 + 6 0.2089 + 7 0.3023 + 8 1.0222 + 9 1.1276 + 10 1.1639 + 11 1.1681 + 12 1.3800 + 13 1.4301 + 14 2.0248 + 15 2.0347 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.337392D+00 - MO Center= -1.4D-02, -2.6D-14, -5.4D-02, r^2= 5.1D-01 + MO Center= -1.4D-02, -3.4D-14, -5.4D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476260 1 O s 6 0.442740 1 O s 1 -0.209993 1 O s Vector 3 Occ=2.000000D+00 E=-7.046560D-01 - MO Center= 1.4D-02, 2.5D-14, -1.0D-01, r^2= 7.8D-01 + MO Center= 1.4D-02, 1.0D-14, -1.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.505620 1 O px 7 0.306986 1 O px 16 -0.234756 2 H s 18 0.226018 3 H s Vector 4 Occ=2.000000D+00 E=-5.675195D-01 - MO Center= 7.7D-03, 7.5D-14, 1.7D-01, r^2= 7.0D-01 + MO Center= 7.7D-03, 1.2D-13, 1.7D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.555364 1 O pz 9 0.405035 1 O pz 6 0.321374 1 O s 2 0.162519 1 O s Vector 5 Occ=2.000000D+00 E=-4.970187D-01 - MO Center= -2.4D-03, 3.9D-14, 9.7D-02, r^2= 6.0D-01 + MO Center= -2.4D-03, 6.4D-14, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639694 1 O py 8 0.511411 1 O py Vector 6 Occ=0.000000D+00 E= 2.089324D-01 - MO Center= 9.0D-02, -5.8D-14, -6.4D-01, r^2= 2.6D+00 + MO Center= 9.0D-02, -9.2D-14, -6.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.396878 1 O s 19 -1.074525 3 H s @@ -46606,14 +47486,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.218846 1 O pz Vector 7 Occ=0.000000D+00 E= 3.023178D-01 - MO Center= -9.9D-02, -4.2D-15, -6.2D-01, r^2= 2.7D+00 + MO Center= -9.9D-02, 2.8D-15, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.449164 2 H s 19 -1.303344 3 H s 7 0.831510 1 O px 3 0.330496 1 O px Vector 8 Occ=0.000000D+00 E= 1.022174D+00 - MO Center= 1.6D-01, -6.9D-15, -7.1D-02, r^2= 1.4D+00 + MO Center= 1.6D-01, 4.9D-15, -7.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.935500 3 H s 16 -0.732466 2 H s @@ -46621,7 +47501,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.381755 2 H s 12 -0.344436 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.127561D+00 - MO Center= 2.0D-02, -5.1D-14, 1.6D-02, r^2= 1.6D+00 + MO Center= 2.0D-02, -2.4D-14, 1.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.505555 1 O s 2 -0.874449 1 O s @@ -46631,7 +47511,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.295316 1 O dzz 5 -0.287326 1 O pz Vector 10 Occ=0.000000D+00 E= 1.163889D+00 - MO Center= -8.9D-02, 1.1D-12, 1.5D-01, r^2= 1.1D+00 + MO Center= -8.9D-02, 2.8D-12, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.811362 1 O pz 6 -0.792536 1 O s @@ -46641,20 +47521,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.254255 2 H s Vector 11 Occ=0.000000D+00 E= 1.168092D+00 - MO Center= -1.5D-03, -1.1D-12, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.5D-03, -2.9D-12, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036089 1 O py 4 -0.962695 1 O py Vector 12 Occ=0.000000D+00 E= 1.380010D+00 - MO Center= -3.1D-02, -1.9D-15, 6.4D-02, r^2= 1.4D+00 + MO Center= -3.1D-02, 5.7D-16, 6.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.538487 1 O px 3 -1.034991 1 O px 17 0.924583 2 H s 19 -0.865858 3 H s Vector 13 Occ=0.000000D+00 E= 1.430113D+00 - MO Center= -2.5D-02, 6.0D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= -2.5D-02, 7.8D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.548923 1 O s 2 -1.418122 1 O s @@ -46664,14 +47544,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.317759 3 H s 16 -0.298465 2 H s Vector 14 Occ=0.000000D+00 E= 2.024827D+00 - MO Center= -8.9D-04, -1.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -8.9D-04, -2.0D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011173 1 O dzz 10 -0.565798 1 O dxx 13 -0.383742 1 O dyy 6 -0.224721 1 O s Vector 15 Occ=0.000000D+00 E= 2.034722D+00 - MO Center= 1.6D-04, -2.0D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.6D-04, -6.9D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729644 1 O dxy @@ -46683,9 +47563,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.181210153455 0.000000000000 0.108521284783 - 0.000000000000 6.427164270373 0.000000000000 - 0.108521284783 0.000000000000 4.245954116918 + 2.181210153283 0.000000000000 0.108521285034 + 0.000000000000 6.427164270000 0.000000000000 + 0.108521285034 0.000000000000 4.245954116717 Mulliken analysis of the total density -------------------------------------- @@ -46701,14 +47581,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.010476 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.871092 0.000000 -0.017705 2 2 0 0 -3.025739 0.000000 4.212913 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.035948 0.000000 -0.102381 2 0 2 0 -5.384178 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -46727,18 +47607,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8711551514 A.U. - DMX 0.0104757669 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX 0.0104757670 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8710921628 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8711551514 A.U. - Dipole moment 2.2142722658 Debye(s) + Dipole moment 2.2142722657 Debye(s) DMX 0.0266269449 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2141121635 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2142722658 DEBYE(S) + Total dipole 2.2142722657 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -46756,8 +47636,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -46771,7 +47651,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 26.4s + Forming initial guess at 50.8s Loading old vectors from job with title : @@ -46779,7 +47659,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 26.4s + Starting SCF solution at 50.8s @@ -46794,75 +47674,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0041716171 1.08D-01 4.75D-02 24.7 - 2 -76.0049913902 7.75D-03 3.80D-03 24.7 - 3 -76.0049990654 3.87D-05 2.02D-05 24.8 - 4 -76.0049990656 3.16D-08 1.39D-08 24.8 + 1 -76.0041716171 1.08D-01 4.75D-02 50.5 + 2 -76.0049913902 7.75D-03 3.80D-03 50.5 + 3 -76.0049990654 3.87D-05 2.02D-05 50.6 + 4 -76.0049990656 3.16D-08 1.39D-08 50.7 Final RHF results ------------------ - Total SCF energy = -76.004999065571 - One-electron energy = -122.357981922308 + Total SCF energy = -76.004999065568 + One-electron energy = -122.357981922295 Two-electron energy = 37.548476770955 - Nuclear repulsion energy = 8.804506085781 + Nuclear repulsion energy = 8.804506085771 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5680 - 2 -1.3205 - 3 -0.6860 - 4 -0.5612 - 5 -0.4949 - 6 0.2009 - 7 0.2925 - 8 1.0067 - 9 1.1005 - 10 1.1494 - 11 1.1681 - 12 1.3707 - 13 1.4279 - 14 2.0332 - 15 2.0430 + 1 -20.5680 + 2 -1.3205 + 3 -0.6860 + 4 -0.5612 + 5 -0.4949 + 6 0.2009 + 7 0.2925 + 8 1.0067 + 9 1.1005 + 10 1.1494 + 11 1.1681 + 12 1.3707 + 13 1.4279 + 14 2.0332 + 15 2.0430 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.320512D+00 - MO Center= -1.3D-02, -2.5D-14, -4.3D-02, r^2= 5.1D-01 + MO Center= -1.3D-02, -3.3D-14, -4.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477564 1 O s 6 0.457020 1 O s 1 -0.211029 1 O s Vector 3 Occ=2.000000D+00 E=-6.859992D-01 - MO Center= 1.1D-02, 2.6D-14, -1.1D-01, r^2= 8.1D-01 + MO Center= 1.1D-02, 9.7D-15, -1.1D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499677 1 O px 7 0.313150 1 O px 16 -0.231617 2 H s 18 0.221553 3 H s Vector 4 Occ=2.000000D+00 E=-5.611753D-01 - MO Center= 1.0D-02, 7.7D-14, 1.5D-01, r^2= 7.2D-01 + MO Center= 1.0D-02, 1.2D-13, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551059 1 O pz 9 0.405299 1 O pz 6 0.313746 1 O s 2 0.160491 1 O s Vector 5 Occ=2.000000D+00 E=-4.948715D-01 - MO Center= -2.3D-03, 3.0D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -2.3D-03, 5.4D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640691 1 O py 8 0.510406 1 O py Vector 6 Occ=0.000000D+00 E= 2.008735D-01 - MO Center= 9.7D-02, -5.3D-14, -6.4D-01, r^2= 2.6D+00 + MO Center= 9.7D-02, -8.3D-14, -6.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.318869 1 O s 19 -1.044310 3 H s @@ -46870,14 +47750,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.232732 1 O pz Vector 7 Occ=0.000000D+00 E= 2.925338D-01 - MO Center= -1.1D-01, -4.2D-15, -6.1D-01, r^2= 2.7D+00 + MO Center= -1.1D-01, 2.9D-15, -6.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.380465 2 H s 19 -1.230742 3 H s 7 0.814833 1 O px 3 0.341324 1 O px Vector 8 Occ=0.000000D+00 E= 1.006710D+00 - MO Center= 2.0D-01, -7.4D-15, -1.4D-01, r^2= 1.5D+00 + MO Center= 2.0D-01, 5.3D-15, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.950926 3 H s 16 -0.713650 2 H s @@ -46885,7 +47765,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.464325 2 H s 12 -0.347338 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.100502D+00 - MO Center= -8.6D-02, -9.4D-15, -4.0D-01, r^2= 1.4D+00 + MO Center= -8.6D-02, -2.8D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.064687 1 O s 16 0.935604 2 H s @@ -46895,7 +47775,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.192028 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.149417D+00 - MO Center= -3.3D-02, 1.6D-13, 5.5D-01, r^2= 9.7D-01 + MO Center= -3.3D-02, 6.1D-13, 5.5D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.484963 1 O s 5 -0.831770 1 O pz @@ -46905,20 +47785,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.157517 3 H s Vector 11 Occ=0.000000D+00 E= 1.168131D+00 - MO Center= -1.5D-03, -2.2D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.5D-03, -7.2D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036593 1 O py 4 -0.962044 1 O py Vector 12 Occ=0.000000D+00 E= 1.370668D+00 - MO Center= -3.0D-02, -2.2D-15, 1.1D-01, r^2= 1.4D+00 + MO Center= -3.0D-02, -8.1D-16, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.538218 1 O px 3 -1.025748 1 O px 17 0.853182 2 H s 19 -0.787361 3 H s Vector 13 Occ=0.000000D+00 E= 1.427885D+00 - MO Center= -1.6D-02, 5.6D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= -1.6D-02, 7.6D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.368088 1 O s 2 -1.365932 1 O s @@ -46928,14 +47808,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.329243 3 H s 16 -0.313572 2 H s Vector 14 Occ=0.000000D+00 E= 2.033173D+00 - MO Center= -8.7D-04, -1.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -8.7D-04, -2.0D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010690 1 O dzz 10 -0.569298 1 O dxx 13 -0.381299 1 O dyy 6 -0.206128 1 O s Vector 15 Occ=0.000000D+00 E= 2.042966D+00 - MO Center= 1.9D-04, -2.0D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.9D-04, -7.0D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729457 1 O dxy @@ -46947,9 +47827,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.342949704349 0.000000000000 0.112454555437 - 0.000000000000 6.900578814084 0.000000000000 - 0.112454555437 0.000000000000 4.557629109735 + 2.342949704229 0.000000000000 0.112454555702 + 0.000000000000 6.900578814135 0.000000000000 + 0.112454555702 0.000000000000 4.557629109905 Mulliken analysis of the total density -------------------------------------- @@ -46965,14 +47845,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.009315 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.881892 0.000000 -0.053116 2 2 0 0 -2.972907 0.000000 4.522168 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.036603 0.000000 -0.106175 2 0 2 0 -5.437368 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -46991,18 +47871,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8819416468 A.U. - DMX 0.0093149046 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8818924543 DMZEFC 0.0000000000 + DMX 0.0093149047 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8818924542 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8819416468 A.U. - Dipole moment 2.2416890096 Debye(s) - DMX 0.0236763049 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 2.2416890095 Debye(s) + DMX 0.0236763050 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2415639737 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2416890096 DEBYE(S) + Total dipole 2.2416890095 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -47020,8 +47900,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -47035,7 +47915,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 26.5s + Forming initial guess at 51.1s Loading old vectors from job with title : @@ -47043,7 +47923,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 26.5s + Starting SCF solution at 51.1s @@ -47058,62 +47938,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9960346817 1.01D-01 4.39D-02 24.8 - 2 -75.9967844038 7.58D-03 3.84D-03 24.9 - 3 -75.9967921449 4.31D-05 2.18D-05 24.9 - 4 -75.9967921451 3.80D-08 1.72D-08 25.0 + 1 -75.9960346817 1.01D-01 4.39D-02 50.8 + 2 -75.9967844038 7.58D-03 3.84D-03 50.8 + 3 -75.9967921449 4.31D-05 2.18D-05 50.9 + 4 -75.9967921451 3.80D-08 1.72D-08 51.0 Final RHF results ------------------ - Total SCF energy = -75.996792145108 - One-electron energy = -121.815864053248 - Two-electron energy = 37.311867178628 - Nuclear repulsion energy = 8.507204729511 + Total SCF energy = -75.996792145096 + One-electron energy = -121.815864052767 + Two-electron energy = 37.311867178427 + Nuclear repulsion energy = 8.507204729244 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5745 - 2 -1.3052 - 3 -0.6683 - 4 -0.5549 - 5 -0.4931 - 6 0.1923 - 7 0.2821 - 8 0.9922 - 9 1.0670 - 10 1.1450 - 11 1.1681 - 12 1.3642 - 13 1.4260 - 14 2.0411 - 15 2.0508 + 1 -20.5745 + 2 -1.3052 + 3 -0.6683 + 4 -0.5549 + 5 -0.4931 + 6 0.1923 + 7 0.2821 + 8 0.9922 + 9 1.0670 + 10 1.1450 + 11 1.1681 + 12 1.3642 + 13 1.4260 + 14 2.0411 + 15 2.0508 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.305240D+00 - MO Center= -1.2D-02, -2.4D-14, -3.1D-02, r^2= 5.2D-01 + MO Center= -1.2D-02, -3.2D-14, -3.1D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479208 1 O s 6 0.469714 1 O s 1 -0.212165 1 O s Vector 3 Occ=2.000000D+00 E=-6.683046D-01 - MO Center= 8.0D-03, 2.6D-14, -1.1D-01, r^2= 8.5D-01 + MO Center= 8.0D-03, 9.2D-15, -1.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494092 1 O px 7 0.318534 1 O px 16 -0.228592 2 H s 18 0.217101 3 H s Vector 4 Occ=2.000000D+00 E=-5.548875D-01 - MO Center= 1.3D-02, 7.8D-14, 1.3D-01, r^2= 7.5D-01 + MO Center= 1.3D-02, 1.3D-13, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.546689 1 O pz 9 0.405165 1 O pz @@ -47121,13 +48001,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.152089 3 H s Vector 5 Occ=2.000000D+00 E=-4.931285D-01 - MO Center= -2.3D-03, 2.2D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -2.3D-03, 4.2D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641926 1 O py 8 0.509137 1 O py Vector 6 Occ=0.000000D+00 E= 1.922629D-01 - MO Center= 1.0D-01, -4.7D-14, -6.3D-01, r^2= 2.5D+00 + MO Center= 1.0D-01, -7.4D-14, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.242631 1 O s 19 -1.013618 3 H s @@ -47135,14 +48015,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.246332 1 O pz Vector 7 Occ=0.000000D+00 E= 2.820945D-01 - MO Center= -1.1D-01, -4.3D-15, -6.0D-01, r^2= 2.6D+00 + MO Center= -1.1D-01, 2.9D-15, -6.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.315135 2 H s 19 -1.162538 3 H s 7 0.797651 1 O px 3 0.351627 1 O px Vector 8 Occ=0.000000D+00 E= 9.922276D-01 - MO Center= 2.5D-01, -8.2D-15, -2.1D-01, r^2= 1.6D+00 + MO Center= 2.5D-01, 5.6D-15, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.966826 3 H s 19 -0.787384 3 H s @@ -47151,7 +48031,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.173196 1 O px 6 0.151993 1 O s Vector 9 Occ=0.000000D+00 E= 1.067043D+00 - MO Center= -1.7D-01, 2.3D-15, -4.9D-01, r^2= 1.4D+00 + MO Center= -1.7D-01, -2.0D-14, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.969678 2 H s 6 0.867982 1 O s @@ -47160,7 +48040,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.267492 1 O dyy 5 0.253589 1 O pz Vector 10 Occ=0.000000D+00 E= 1.145045D+00 - MO Center= -6.8D-03, 8.2D-14, 6.1D-01, r^2= 9.9D-01 + MO Center= -6.8D-03, 4.3D-13, 6.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.730108 1 O s 2 -0.850644 1 O s @@ -47169,20 +48049,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.284385 1 O dyy 19 -0.150046 3 H s Vector 11 Occ=0.000000D+00 E= 1.168055D+00 - MO Center= -1.6D-03, -1.4D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.6D-03, -5.4D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037232 1 O py 4 -0.961228 1 O py Vector 12 Occ=0.000000D+00 E= 1.364159D+00 - MO Center= -2.7D-02, -2.5D-15, 1.4D-01, r^2= 1.3D+00 + MO Center= -2.7D-02, -1.9D-15, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.527439 1 O px 3 -1.015826 1 O px 17 0.778487 2 H s 19 -0.712653 3 H s Vector 13 Occ=0.000000D+00 E= 1.426001D+00 - MO Center= -1.0D-02, 5.2D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= -1.0D-02, 7.3D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.192709 1 O s 2 -1.315311 1 O s @@ -47192,14 +48072,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.338168 3 H s 16 -0.323894 2 H s Vector 14 Occ=0.000000D+00 E= 2.041078D+00 - MO Center= -8.6D-04, -1.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -8.6D-04, -1.9D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009878 1 O dzz 10 -0.573125 1 O dxx 13 -0.378973 1 O dyy 6 -0.188153 1 O s Vector 15 Occ=0.000000D+00 E= 2.050762D+00 - MO Center= 2.0D-04, -2.0D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 2.0D-04, -7.1D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729303 1 O dxy @@ -47211,9 +48091,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.510475097728 0.000000000000 0.116387827578 - 0.000000000000 7.390820340784 0.000000000000 - 0.116387827578 0.000000000000 4.880345243055 + 2.510475097666 0.000000000000 0.116387827856 + 0.000000000000 7.390820341290 0.000000000000 + 0.116387827856 0.000000000000 4.880345243625 Mulliken analysis of the total density -------------------------------------- @@ -47229,14 +48109,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.008126 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.890950 0.000000 -0.088527 2 2 0 0 -2.919556 0.000000 4.842379 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.037035 0.000000 -0.109969 2 0 2 0 -5.489277 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -47256,14 +48136,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8909868415 A.U. DMX 0.0081262778 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8909497828 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8909497827 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8909868415 A.U. Dipole moment 2.2646797751 Debye(s) - DMX 0.0206550940 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX 0.0206550941 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2645855804 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2646797751 DEBYE(S) @@ -47284,8 +48164,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -47299,7 +48179,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 26.7s + Forming initial guess at 51.4s Loading old vectors from job with title : @@ -47307,7 +48187,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 26.7s + Starting SCF solution at 51.4s @@ -47322,62 +48202,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9850233867 9.49D-02 4.19D-02 25.0 - 2 -75.9857101577 7.42D-03 3.83D-03 25.0 - 3 -75.9857178621 4.82D-05 2.39D-05 25.1 - 4 -75.9857178623 5.06D-08 2.16D-08 25.1 + 1 -75.9850233867 9.49D-02 4.19D-02 51.1 + 2 -75.9857101577 7.42D-03 3.83D-03 51.1 + 3 -75.9857178621 4.82D-05 2.39D-05 51.2 + 4 -75.9857178623 5.06D-08 2.16D-08 51.3 Final RHF results ------------------ - Total SCF energy = -75.985717862328 - One-electron energy = -121.301402702550 - Two-electron energy = 37.086354575471 - Nuclear repulsion energy = 8.229330264751 + Total SCF energy = -75.985717862334 + One-electron energy = -121.301402702931 + Two-electron energy = 37.086354575652 + Nuclear repulsion energy = 8.229330264946 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5809 - 2 -1.2915 - 3 -0.6515 - 4 -0.5487 - 5 -0.4918 - 6 0.1832 - 7 0.2711 - 8 0.9791 - 9 1.0359 - 10 1.1421 - 11 1.1679 - 12 1.3599 - 13 1.4243 - 14 2.0485 - 15 2.0581 + 1 -20.5809 + 2 -1.2915 + 3 -0.6515 + 4 -0.5487 + 5 -0.4918 + 6 0.1832 + 7 0.2711 + 8 0.9791 + 9 1.0359 + 10 1.1421 + 11 1.1679 + 12 1.3599 + 13 1.4243 + 14 2.0485 + 15 2.0581 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.291488D+00 - MO Center= -1.2D-02, -2.3D-14, -2.0D-02, r^2= 5.2D-01 + MO Center= -1.2D-02, -3.2D-14, -2.0D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481173 1 O s 6 0.480919 1 O s 1 -0.213366 1 O s Vector 3 Occ=2.000000D+00 E=-6.515440D-01 - MO Center= 4.6D-03, 2.6D-14, -1.2D-01, r^2= 8.9D-01 + MO Center= 4.6D-03, 8.6D-15, -1.2D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488847 1 O px 7 0.323222 1 O px 16 -0.225662 2 H s 18 0.212646 3 H s Vector 4 Occ=2.000000D+00 E=-5.486552D-01 - MO Center= 1.6D-02, 7.9D-14, 1.1D-01, r^2= 7.8D-01 + MO Center= 1.6D-02, 1.3D-13, 1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.542267 1 O pz 9 0.404687 1 O pz @@ -47385,13 +48265,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.154308 3 H s Vector 5 Occ=2.000000D+00 E=-4.917724D-01 - MO Center= -2.3D-03, 1.3D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -2.3D-03, 3.0D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643359 1 O py 8 0.507646 1 O py Vector 6 Occ=0.000000D+00 E= 1.831708D-01 - MO Center= 1.1D-01, -4.2D-14, -6.2D-01, r^2= 2.5D+00 + MO Center= 1.1D-01, -6.7D-14, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.168514 1 O s 19 -0.982672 3 H s @@ -47399,14 +48279,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.259528 1 O pz Vector 7 Occ=0.000000D+00 E= 2.710822D-01 - MO Center= -1.2D-01, -4.2D-15, -5.9D-01, r^2= 2.6D+00 + MO Center= -1.2D-01, 2.9D-15, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.252990 2 H s 19 -1.098628 3 H s 7 0.780029 1 O px 3 0.361311 1 O px Vector 8 Occ=0.000000D+00 E= 9.790673D-01 - MO Center= 3.1D-01, -9.2D-15, -2.8D-01, r^2= 1.7D+00 + MO Center= 3.1D-01, 5.9D-15, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.985831 3 H s 19 -0.875125 3 H s @@ -47415,7 +48295,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.195164 1 O px 6 0.177517 1 O s Vector 9 Occ=0.000000D+00 E= 1.035871D+00 - MO Center= -2.4D-01, 4.1D-15, -5.2D-01, r^2= 1.4D+00 + MO Center= -2.4D-01, -2.2D-14, -5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.986305 2 H s 6 0.803320 1 O s @@ -47424,7 +48304,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.295198 1 O pz 13 -0.237901 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.142068D+00 - MO Center= 1.8D-03, 5.0D-14, 6.2D-01, r^2= 1.0D+00 + MO Center= 1.8D-03, 3.6D-13, 6.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.861732 1 O s 2 -0.923547 1 O s @@ -47434,20 +48314,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.184492 2 H s Vector 11 Occ=0.000000D+00 E= 1.167882D+00 - MO Center= -1.6D-03, -1.1D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.6D-03, -4.6D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037983 1 O py 4 -0.960274 1 O py Vector 12 Occ=0.000000D+00 E= 1.359852D+00 - MO Center= -2.4D-02, -2.1D-15, 1.8D-01, r^2= 1.3D+00 + MO Center= -2.4D-02, -2.5D-15, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.509291 1 O px 3 -1.006116 1 O px 17 0.704641 2 H s 19 -0.641775 3 H s Vector 13 Occ=0.000000D+00 E= 1.424251D+00 - MO Center= -6.9D-03, 4.9D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -6.9D-03, 7.0D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.023845 1 O s 2 -1.266293 1 O s @@ -47457,14 +48337,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.345226 3 H s 16 -0.331401 2 H s Vector 14 Occ=0.000000D+00 E= 2.048467D+00 - MO Center= -8.5D-04, -9.7D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -8.5D-04, -1.8D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008801 1 O dzz 10 -0.577365 1 O dxx 13 -0.376505 1 O dyy 6 -0.171175 1 O s Vector 15 Occ=0.000000D+00 E= 2.058051D+00 - MO Center= 1.8D-04, -2.0D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.8D-04, -7.2D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729180 1 O dxy @@ -47476,9 +48356,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.683786333594 0.000000000000 0.120321101206 - 0.000000000000 7.897888850474 0.000000000000 - 0.120321101206 0.000000000000 5.214102516880 + 2.683786333142 0.000000000000 0.120321101487 + 0.000000000000 7.897888850150 0.000000000000 + 0.120321101487 0.000000000000 5.214102517008 Mulliken analysis of the total density -------------------------------------- @@ -47494,14 +48374,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.006923 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.898282 0.000000 -0.123938 2 2 0 0 -2.866096 0.000000 5.173545 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.037243 0.000000 -0.113763 2 0 2 0 -5.539924 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -47519,19 +48399,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8983084007 A.U. - DMX 0.0069226102 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 0.8983084006 A.U. + DMX 0.0069226103 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8982817265 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8983084007 A.U. + Total dipole 0.8983084006 A.U. - Dipole moment 2.2832894629 Debye(s) - DMX 0.0175956531 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2832216635 DMZEFC 0.0000000000 + Dipole moment 2.2832894628 Debye(s) + DMX 0.0175956532 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2832216634 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2832894629 DEBYE(S) + Total dipole 2.2832894628 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -47549,8 +48429,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -47564,7 +48444,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 26.8s + Forming initial guess at 51.6s Loading old vectors from job with title : @@ -47572,7 +48452,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 26.8s + Starting SCF solution at 51.6s @@ -47587,62 +48467,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9718049010 8.91D-02 3.99D-02 25.1 - 2 -75.9724345806 7.26D-03 3.81D-03 25.2 - 3 -75.9724422642 5.37D-05 2.57D-05 25.2 - 4 -75.9724422645 6.32D-08 2.59D-08 25.2 + 1 -75.9718049010 8.91D-02 3.99D-02 51.4 + 2 -75.9724345806 7.26D-03 3.81D-03 51.4 + 3 -75.9724422641 5.37D-05 2.57D-05 51.5 + 4 -75.9724422644 6.32D-08 2.59D-08 51.6 Final RHF results ------------------ - Total SCF energy = -75.972442264451 - One-electron energy = -120.812539919431 - Two-electron energy = 36.871059295356 - Nuclear repulsion energy = 7.969038359624 + Total SCF energy = -75.972442264445 + One-electron energy = -120.812539919371 + Two-electron energy = 36.871059295346 + Nuclear repulsion energy = 7.969038359579 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5871 - 2 -1.2792 - 3 -0.6357 - 4 -0.5425 - 5 -0.4908 - 6 0.1737 - 7 0.2596 - 8 0.9674 - 9 1.0083 - 10 1.1391 - 11 1.1676 - 12 1.3572 - 13 1.4224 - 14 2.0553 - 15 2.0648 + 1 -20.5871 + 2 -1.2792 + 3 -0.6357 + 4 -0.5425 + 5 -0.4908 + 6 0.1737 + 7 0.2596 + 8 0.9674 + 9 1.0083 + 10 1.1391 + 11 1.1676 + 12 1.3572 + 13 1.4224 + 14 2.0553 + 15 2.0648 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.279167D+00 - MO Center= -1.1D-02, -2.2D-14, -8.9D-03, r^2= 5.3D-01 + MO Center= -1.1D-02, -3.1D-14, -8.9D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.490732 1 O s 2 0.483427 1 O s 1 -0.214601 1 O s Vector 3 Occ=2.000000D+00 E=-6.356844D-01 - MO Center= 7.6D-04, 2.6D-14, -1.2D-01, r^2= 9.2D-01 + MO Center= 7.6D-04, 8.0D-15, -1.2D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483926 1 O px 7 0.327284 1 O px 16 -0.222816 2 H s 18 0.208180 3 H s Vector 4 Occ=2.000000D+00 E=-5.424780D-01 - MO Center= 1.9D-02, 8.1D-14, 9.5D-02, r^2= 8.2D-01 + MO Center= 1.9D-02, 1.3D-13, 9.5D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537809 1 O pz 9 0.403912 1 O pz @@ -47650,13 +48530,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.153792 1 O s Vector 5 Occ=2.000000D+00 E=-4.907813D-01 - MO Center= -2.2D-03, 3.4D-15, 1.1D-01, r^2= 6.0D-01 + MO Center= -2.2D-03, 1.7D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644952 1 O py 8 0.505974 1 O py Vector 6 Occ=0.000000D+00 E= 1.736769D-01 - MO Center= 1.1D-01, -3.7D-14, -6.2D-01, r^2= 2.5D+00 + MO Center= 1.1D-01, -5.9D-14, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.096837 1 O s 19 -0.951719 3 H s @@ -47664,14 +48544,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.272224 1 O pz Vector 7 Occ=0.000000D+00 E= 2.595851D-01 - MO Center= -1.3D-01, -4.1D-15, -5.9D-01, r^2= 2.6D+00 + MO Center= -1.3D-01, 2.8D-15, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.193928 2 H s 19 -1.038921 3 H s 7 0.762067 1 O px 3 0.370311 1 O px Vector 8 Occ=0.000000D+00 E= 9.674266D-01 - MO Center= 4.0D-01, -1.1D-14, -3.5D-01, r^2= 1.7D+00 + MO Center= 4.0D-01, 6.2D-15, -3.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.012064 3 H s 19 -0.957888 3 H s @@ -47680,7 +48560,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.211232 1 O px Vector 9 Occ=0.000000D+00 E= 1.008323D+00 - MO Center= -3.4D-01, 4.9D-15, -5.4D-01, r^2= 1.5D+00 + MO Center= -3.4D-01, -2.5D-14, -5.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.008855 2 H s 17 -0.855311 2 H s @@ -47689,7 +48569,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.308354 1 O pz 13 -0.217381 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.139082D+00 - MO Center= 5.0D-03, 4.0D-14, 6.2D-01, r^2= 1.1D+00 + MO Center= 5.0D-03, 3.3D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.955080 1 O s 2 -0.974376 1 O s @@ -47699,13 +48579,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.216798 2 H s Vector 11 Occ=0.000000D+00 E= 1.167626D+00 - MO Center= -1.7D-03, -9.4D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.7D-03, -4.2D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038825 1 O py 4 -0.959207 1 O py Vector 12 Occ=0.000000D+00 E= 1.357219D+00 - MO Center= -2.0D-02, -2.5D-15, 2.0D-01, r^2= 1.3D+00 + MO Center= -2.0D-02, -2.8D-15, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.486190 1 O px 3 -0.997087 1 O px @@ -47713,7 +48593,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.160609 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.422433D+00 - MO Center= -4.6D-03, 4.5D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -4.6D-03, 6.7D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.862092 1 O s 2 -1.218971 1 O s @@ -47723,14 +48603,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.350822 3 H s 16 -0.337106 2 H s Vector 14 Occ=0.000000D+00 E= 2.055295D+00 - MO Center= -8.4D-04, -9.7D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -8.4D-04, -1.9D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007504 1 O dzz 10 -0.582077 1 O dxx 13 -0.373691 1 O dyy 6 -0.155396 1 O s Vector 15 Occ=0.000000D+00 E= 2.064796D+00 - MO Center= 1.5D-04, -2.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.5D-04, -6.9D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729083 1 O dxy @@ -47742,9 +48622,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.862883411946 0.000000000000 0.124254376321 - 0.000000000000 8.421784343154 0.000000000000 - 0.124254376321 0.000000000000 5.558900931208 + 2.862883411544 0.000000000000 0.124254376615 + 0.000000000000 8.421784343303 0.000000000000 + 0.124254376615 0.000000000000 5.558900931759 Mulliken analysis of the total density -------------------------------------- @@ -47760,14 +48640,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.005717 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.903936 0.000000 -0.159349 2 2 0 0 -2.812859 0.000000 5.515666 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.037231 0.000000 -0.117556 2 0 2 0 -5.589312 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -47787,17 +48667,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.9039543357 A.U. DMX 0.0057165404 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9039362601 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9039362600 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9039543357 A.U. - Dipole moment 2.2976401069 Debye(s) + Dipole moment 2.2976401068 Debye(s) DMX 0.0145301062 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2975941628 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2975941626 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2976401069 DEBYE(S) + Total dipole 2.2976401068 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -47815,8 +48695,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -47830,7 +48710,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 27.0s + Forming initial guess at 51.9s Loading old vectors from job with title : @@ -47838,7 +48718,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 27.0s + Starting SCF solution at 51.9s @@ -47853,55 +48733,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9569166934 8.38D-02 3.79D-02 25.3 - 2 -75.9575011947 2.45D-03 9.13D-04 25.3 - 3 -75.9575018452 3.69D-06 1.60D-06 25.4 - 4 -75.9575018452 8.91D-08 3.86D-08 25.4 + 1 -75.9569166933 8.38D-02 3.79D-02 51.7 + 2 -75.9575011947 2.45D-03 9.13D-04 51.7 + 3 -75.9575018452 3.69D-06 1.60D-06 51.8 + 4 -75.9575018452 8.91D-08 3.86D-08 51.9 Final RHF results ------------------ - Total SCF energy = -75.957501845241 - One-electron energy = -120.347432429814 - Two-electron energy = 36.665219553948 - Nuclear repulsion energy = 7.724711030625 + Total SCF energy = -75.957501845221 + One-electron energy = -120.347432429357 + Two-electron energy = 36.665219553766 + Nuclear repulsion energy = 7.724711030370 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5931 - 2 -1.2682 - 3 -0.6207 - 4 -0.5364 - 5 -0.4901 - 6 0.1639 - 7 0.2477 - 8 0.9573 - 9 0.9846 - 10 1.1358 - 11 1.1673 - 12 1.3558 - 13 1.4204 - 14 2.0615 - 15 2.0710 + 1 -20.5931 + 2 -1.2682 + 3 -0.6207 + 4 -0.5364 + 5 -0.4901 + 6 0.1639 + 7 0.2477 + 8 0.9573 + 9 0.9846 + 10 1.1358 + 11 1.1673 + 12 1.3558 + 13 1.4204 + 14 2.0615 + 15 2.0710 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.268180D+00 - MO Center= -1.0D-02, -2.1D-14, 2.3D-03, r^2= 5.3D-01 + MO Center= -1.0D-02, -2.9D-14, 2.3D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.499257 1 O s 2 0.485930 1 O s 1 -0.215842 1 O s Vector 3 Occ=2.000000D+00 E=-6.206899D-01 - MO Center= -3.6D-03, 2.7D-14, -1.3D-01, r^2= 9.6D-01 + MO Center= -3.6D-03, 7.3D-15, -1.3D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.479315 1 O px 7 0.330787 1 O px @@ -47909,7 +48789,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.159763 2 H s 19 0.155078 3 H s Vector 4 Occ=2.000000D+00 E=-5.363564D-01 - MO Center= 2.3D-02, 8.2D-14, 7.6D-02, r^2= 8.5D-01 + MO Center= 2.3D-02, 1.4D-13, 7.6D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.533333 1 O pz 9 0.402881 1 O pz @@ -47917,13 +48797,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.151328 1 O s Vector 5 Occ=2.000000D+00 E=-4.901300D-01 - MO Center= -2.2D-03, -6.4D-15, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.2D-03, 3.8D-15, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646670 1 O py 8 0.504158 1 O py Vector 6 Occ=0.000000D+00 E= 1.638674D-01 - MO Center= 1.2D-01, -3.3D-14, -6.1D-01, r^2= 2.5D+00 + MO Center= 1.2D-01, -5.2D-14, -6.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027875 1 O s 19 -0.921016 3 H s @@ -47931,14 +48811,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.284339 1 O pz Vector 7 Occ=0.000000D+00 E= 2.476955D-01 - MO Center= -1.3D-01, -4.0D-15, -5.8D-01, r^2= 2.6D+00 + MO Center= -1.3D-01, 2.7D-15, -5.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.137895 2 H s 19 -0.983322 3 H s 7 0.743888 1 O px 3 0.378588 1 O px Vector 8 Occ=0.000000D+00 E= 9.573333D-01 - MO Center= 5.3D-01, -1.4D-14, -4.2D-01, r^2= 1.7D+00 + MO Center= 5.3D-01, 6.8D-15, -4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.053222 3 H s 19 -1.044092 3 H s @@ -47947,7 +48827,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.220445 1 O px Vector 9 Occ=0.000000D+00 E= 9.846102D-01 - MO Center= -4.8D-01, 6.6D-15, -5.5D-01, r^2= 1.4D+00 + MO Center= -4.8D-01, -2.8D-14, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.047741 2 H s 17 -0.939305 2 H s @@ -47956,17 +48836,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.306844 1 O pz 13 -0.199802 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.135832D+00 - MO Center= 5.9D-03, 3.3D-14, 6.2D-01, r^2= 1.1D+00 + MO Center= 5.9D-03, 2.9D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.027361 1 O s 2 -1.014498 1 O s 5 -0.682081 1 O pz 9 0.603651 1 O pz 15 -0.367328 1 O dzz 10 -0.357593 1 O dxx - 13 -0.348160 1 O dyy 19 -0.237671 3 H s - 17 -0.237532 2 H s + 13 -0.348160 1 O dyy 17 -0.237532 2 H s + 19 -0.237671 3 H s Vector 11 Occ=0.000000D+00 E= 1.167302D+00 - MO Center= -1.7D-03, -8.1D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.7D-03, -3.8D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039736 1 O py 4 -0.958051 1 O py @@ -47980,7 +48860,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.190965 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.420357D+00 - MO Center= -2.9D-03, 4.1D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= -2.9D-03, 6.3D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.707726 1 O s 2 -1.173407 1 O s @@ -47990,14 +48870,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.355164 3 H s 16 -0.341585 2 H s Vector 14 Occ=0.000000D+00 E= 2.061539D+00 - MO Center= -8.3D-04, -9.9D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -8.3D-04, -1.8D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006013 1 O dzz 10 -0.587316 1 O dxx 13 -0.370367 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.070979D+00 - MO Center= 1.0D-04, -2.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.0D-04, -8.0D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729011 1 O dxy @@ -48009,9 +48889,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.047766332784 0.000000000000 0.128187652922 - 0.000000000000 8.962506818824 0.000000000000 - 0.128187652922 0.000000000000 5.914740486039 + 3.047766332436 0.000000000000 0.128187653229 + 0.000000000000 8.962506819477 0.000000000000 + 0.128187653229 0.000000000000 5.914740487041 Mulliken analysis of the total density -------------------------------------- @@ -48030,11 +48910,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.004521 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.907988 0.000000 -0.194759 2 2 0 0 -2.760092 0.000000 5.868743 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.037008 0.000000 -0.121350 2 0 2 0 -5.637421 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -48052,19 +48932,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9079996574 A.U. + Dipole moment 0.9079996573 A.U. DMX 0.0045209452 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9079884024 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9079884023 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9079996574 A.U. + Total dipole 0.9079996573 A.U. - Dipole moment 2.3079223666 Debye(s) + Dipole moment 2.3079223665 Debye(s) DMX 0.0114911834 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3078937590 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3078937589 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3079223666 DEBYE(S) + Total dipole 2.3079223665 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -48082,8 +48962,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -48097,7 +48977,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 27.1s + Forming initial guess at 52.2s Loading old vectors from job with title : @@ -48105,7 +48985,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 27.1s + Starting SCF solution at 52.2s @@ -48120,55 +49000,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9407920702 7.89D-02 3.61D-02 25.4 - 2 -75.9413284539 2.20D-03 8.53D-04 25.4 - 3 -75.9413291065 3.39D-06 1.39D-06 25.5 - 4 -75.9413291065 7.44D-08 3.33D-08 25.5 + 1 -75.9407920702 7.89D-02 3.61D-02 52.0 + 2 -75.9413284539 2.20D-03 8.53D-04 52.0 + 3 -75.9413291065 3.39D-06 1.39D-06 52.1 + 4 -75.9413291065 7.44D-08 3.33D-08 52.2 Final RHF results ------------------ - Total SCF energy = -75.941329106496 - One-electron energy = -119.904431674726 - Two-electron energy = 36.468179622507 - Nuclear repulsion energy = 7.494922945724 + Total SCF energy = -75.941329106503 + One-electron energy = -119.904431675015 + Two-electron energy = 36.468179622659 + Nuclear repulsion energy = 7.494922945853 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5990 - 2 -1.2584 - 3 -0.6065 - 4 -0.5303 - 5 -0.4898 - 6 0.1538 - 7 0.2355 - 8 0.9485 - 9 0.9650 - 10 1.1323 - 11 1.1669 - 12 1.3553 - 13 1.4178 - 14 2.0672 - 15 2.0766 + 1 -20.5990 + 2 -1.2584 + 3 -0.6065 + 4 -0.5303 + 5 -0.4898 + 6 0.1538 + 7 0.2355 + 8 0.9485 + 9 0.9650 + 10 1.1323 + 11 1.1669 + 12 1.3553 + 13 1.4178 + 14 2.0672 + 15 2.0766 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.258428D+00 - MO Center= -9.9D-03, -1.9D-14, 1.3D-02, r^2= 5.3D-01 + MO Center= -9.9D-03, -2.8D-14, 1.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.506595 1 O s 2 0.488640 1 O s 1 -0.217069 1 O s Vector 3 Occ=2.000000D+00 E=-6.065216D-01 - MO Center= -8.4D-03, 2.7D-14, -1.4D-01, r^2= 1.0D+00 + MO Center= -8.4D-03, 6.6D-15, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.475001 1 O px 7 0.333786 1 O px @@ -48176,7 +49056,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.169883 2 H s 19 0.162892 3 H s Vector 4 Occ=2.000000D+00 E=-5.302913D-01 - MO Center= 2.8D-02, 8.4D-14, 5.6D-02, r^2= 8.9D-01 + MO Center= 2.8D-02, 1.4D-13, 5.6D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.528858 1 O pz 9 0.401631 1 O pz @@ -48184,13 +49064,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.155585 3 H s Vector 5 Occ=2.000000D+00 E=-4.897899D-01 - MO Center= -2.2D-03, -1.7D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.2D-03, -1.1D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648483 1 O py 8 0.502230 1 O py Vector 6 Occ=0.000000D+00 E= 1.538304D-01 - MO Center= 1.2D-01, -2.9D-14, -6.0D-01, r^2= 2.5D+00 + MO Center= 1.2D-01, -4.6D-14, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.961849 1 O s 19 -0.890810 3 H s @@ -48198,14 +49078,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.295814 1 O pz Vector 7 Occ=0.000000D+00 E= 2.355069D-01 - MO Center= -1.3D-01, -3.8D-15, -5.7D-01, r^2= 2.5D+00 + MO Center= -1.3D-01, 2.7D-15, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.084874 2 H s 19 -0.931717 3 H s 7 0.725625 1 O px 3 0.386123 1 O px Vector 8 Occ=0.000000D+00 E= 9.484732D-01 - MO Center= 7.6D-01, -2.0D-14, -4.9D-01, r^2= 1.5D+00 + MO Center= 7.6D-01, 6.3D-15, -4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.143793 3 H s 18 -1.120996 3 H s @@ -48215,7 +49095,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.152966 1 O pz Vector 9 Occ=0.000000D+00 E= 9.649575D-01 - MO Center= -7.1D-01, 1.1D-14, -5.6D-01, r^2= 1.3D+00 + MO Center= -7.1D-01, -2.9D-14, -5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.116766 2 H s 17 -1.057511 2 H s @@ -48225,7 +49105,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.166767 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.132284D+00 - MO Center= 5.8D-03, 3.9D-14, 6.2D-01, r^2= 1.1D+00 + MO Center= 5.8D-03, 2.7D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.085123 1 O s 2 -1.047896 1 O s @@ -48235,13 +49115,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.246570 3 H s Vector 11 Occ=0.000000D+00 E= 1.166921D+00 - MO Center= -1.7D-03, -8.1D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.7D-03, -3.5D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040698 1 O py 4 -0.956826 1 O py Vector 12 Occ=0.000000D+00 E= 1.355312D+00 - MO Center= -1.4D-02, -2.7D-15, 2.4D-01, r^2= 1.2D+00 + MO Center= -1.4D-02, -2.6D-15, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.431881 1 O px 3 -0.981822 1 O px @@ -48249,7 +49129,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.216382 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.417844D+00 - MO Center= -1.8D-03, 3.8D-14, -3.8D-01, r^2= 1.1D+00 + MO Center= -1.8D-03, 6.0D-14, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.560766 1 O s 9 -1.139747 1 O pz @@ -48259,14 +49139,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.348970 1 O dzz 16 -0.345188 2 H s Vector 14 Occ=0.000000D+00 E= 2.067198D+00 - MO Center= -8.2D-04, -9.7D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -8.2D-04, -1.6D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004341 1 O dzz 10 -0.593139 1 O dxx 13 -0.366384 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.076599D+00 - MO Center= 4.7D-05, -2.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 4.7D-05, -8.0D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.728959 1 O dxy @@ -48274,13 +49154,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.238435096108 0.000000000000 0.132120931010 - 0.000000000000 9.520056277483 0.000000000000 - 0.132120931010 0.000000000000 6.281621181375 + 3.238435095324 0.000000000000 0.132120931321 + 0.000000000000 9.520056277226 0.000000000000 + 0.132120931321 0.000000000000 6.281621181902 Mulliken analysis of the total density -------------------------------------- @@ -48296,14 +49176,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.003349 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.910536 0.000000 -0.230170 2 2 0 0 -2.707960 0.000000 6.232775 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.036591 0.000000 -0.125144 2 0 2 0 -5.684216 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -48319,21 +49199,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9105426084 A.U. + Dipole moment 0.9105426083 A.U. DMX 0.0033489806 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9105364496 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9105364495 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9105426084 A.U. + Total dipole 0.9105426083 A.U. - Dipole moment 2.3143859521 Debye(s) - DMX 0.0085123240 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3143702979 DMZEFC 0.0000000000 + Dipole moment 2.3143859519 Debye(s) + DMX 0.0085123241 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3143702977 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3143859521 DEBYE(S) + Total dipole 2.3143859519 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -48351,8 +49231,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -48366,7 +49246,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 27.3s + Forming initial guess at 52.5s Loading old vectors from job with title : @@ -48374,7 +49254,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 27.3s + Starting SCF solution at 52.5s @@ -48389,55 +49269,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9237801810 7.43D-02 3.44D-02 25.6 - 2 -75.9242718776 2.09D-03 8.63D-04 25.6 - 3 -75.9242725649 2.90D-06 1.41D-06 25.6 - 4 -75.9242725649 6.21D-08 2.32D-08 25.7 + 1 -75.9237801810 7.43D-02 3.44D-02 52.2 + 2 -75.9242718776 2.09D-03 8.63D-04 52.3 + 3 -75.9242725649 2.90D-06 1.41D-06 52.4 + 4 -75.9242725649 6.21D-08 2.32D-08 52.5 Final RHF results ------------------ - Total SCF energy = -75.924272564929 - One-electron energy = -119.482062892560 - Two-electron energy = 36.279376753268 - Nuclear repulsion energy = 7.278413574363 + Total SCF energy = -75.924272564920 + One-electron energy = -119.482062892471 + Two-electron energy = 36.279376753255 + Nuclear repulsion energy = 7.278413574295 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6047 - 2 -1.2498 - 3 -0.5931 - 4 -0.5243 - 5 -0.4897 - 6 0.1437 - 7 0.2231 - 8 0.9394 - 9 0.9506 - 10 1.1285 - 11 1.1665 - 12 1.3554 - 13 1.4147 - 14 2.0723 - 15 2.0817 + 1 -20.6047 + 2 -1.2498 + 3 -0.5931 + 4 -0.5243 + 5 -0.4897 + 6 0.1437 + 7 0.2231 + 8 0.9394 + 9 0.9506 + 10 1.1285 + 11 1.1665 + 12 1.3554 + 13 1.4147 + 14 2.0723 + 15 2.0817 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.249810D+00 - MO Center= -9.2D-03, -1.8D-14, 2.4D-02, r^2= 5.3D-01 + MO Center= -9.2D-03, -2.7D-14, 2.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.512850 1 O s 2 0.491511 1 O s 1 -0.218262 1 O s Vector 3 Occ=2.000000D+00 E=-5.931393D-01 - MO Center= -1.4D-02, 2.8D-14, -1.4D-01, r^2= 1.0D+00 + MO Center= -1.4D-02, 5.8D-15, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.470973 1 O px 7 0.336336 1 O px @@ -48445,7 +49325,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.179984 2 H s 19 0.170346 3 H s Vector 4 Occ=2.000000D+00 E=-5.242849D-01 - MO Center= 3.3D-02, 8.8D-14, 3.7D-02, r^2= 9.2D-01 + MO Center= 3.3D-02, 1.5D-13, 3.7D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.524405 1 O pz 9 0.400193 1 O pz @@ -48459,7 +49339,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 4 0.650360 1 O py 8 0.500224 1 O py Vector 6 Occ=0.000000D+00 E= 1.436534D-01 - MO Center= 1.3D-01, -2.5D-14, -5.9D-01, r^2= 2.5D+00 + MO Center= 1.3D-01, -4.0D-14, -5.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.898921 1 O s 19 -0.861336 3 H s @@ -48467,14 +49347,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.306611 1 O pz Vector 7 Occ=0.000000D+00 E= 2.231113D-01 - MO Center= -1.4D-01, -3.5D-15, -5.6D-01, r^2= 2.5D+00 + MO Center= -1.4D-01, 2.6D-15, -5.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.034856 2 H s 19 -0.883972 3 H s 7 0.707417 1 O px 3 0.392923 1 O px Vector 8 Occ=0.000000D+00 E= 9.393942D-01 - MO Center= 9.4D-01, -2.7D-14, -5.9D-01, r^2= 1.2D+00 + MO Center= 9.4D-01, -9.6D-16, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.191822 3 H s 18 -1.160097 3 H s @@ -48483,7 +49363,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.163028 1 O px Vector 9 Occ=0.000000D+00 E= 9.505960D-01 - MO Center= -9.0D-01, 1.8D-14, -5.3D-01, r^2= 1.2D+00 + MO Center= -9.0D-01, -2.2D-14, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.172407 2 H s 16 -1.165350 2 H s @@ -48492,7 +49372,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.194093 1 O px 19 -0.190925 3 H s Vector 10 Occ=0.000000D+00 E= 1.128466D+00 - MO Center= 5.4D-03, 4.0D-14, 6.2D-01, r^2= 1.2D+00 + MO Center= 5.4D-03, 2.5D-13, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.131973 1 O s 2 -1.076495 1 O s @@ -48502,13 +49382,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.251722 3 H s Vector 11 Occ=0.000000D+00 E= 1.166495D+00 - MO Center= -1.7D-03, -7.7D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.7D-03, -3.3D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041694 1 O py 4 -0.955551 1 O py Vector 12 Occ=0.000000D+00 E= 1.355370D+00 - MO Center= -1.0D-02, -2.5D-15, 2.6D-01, r^2= 1.2D+00 + MO Center= -1.0D-02, -2.0D-15, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.402943 1 O px 3 -0.975664 1 O px @@ -48516,7 +49396,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.237103 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.414737D+00 - MO Center= -1.2D-03, 3.5D-14, -3.8D-01, r^2= 1.1D+00 + MO Center= -1.2D-03, 5.7D-14, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.421028 1 O s 9 -1.130089 1 O pz @@ -48526,14 +49406,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.348132 2 H s 15 -0.338983 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.072282D+00 - MO Center= -8.1D-04, -9.0D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -8.1D-04, -1.6D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.002484 1 O dzz 10 -0.599612 1 O dxx 13 -0.361603 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.081668D+00 - MO Center= -1.4D-05, -2.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.4D-05, -8.4D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.728924 1 O dxy @@ -48545,9 +49425,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.434889701918 0.000000000000 0.136054210585 - 0.000000000000 10.094432719133 0.000000000000 - 0.136054210585 0.000000000000 6.659543017214 + 3.434889701182 0.000000000000 0.136054210909 + 0.000000000000 10.094432719398 0.000000000000 + 0.136054210909 0.000000000000 6.659543018216 Mulliken analysis of the total density -------------------------------------- @@ -48566,11 +49446,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.002214 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.911698 0.000000 -0.265581 2 2 0 0 -2.656548 0.000000 6.607762 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.035998 0.000000 -0.128938 2 0 2 0 -5.729647 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -48588,19 +49468,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9117007460 A.U. + Dipole moment 0.9117007459 A.U. DMX 0.0022138949 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9116980579 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9117007460 A.U. + Total dipole 0.9117007459 A.U. - Dipole moment 2.3173296665 Debye(s) - DMX 0.0056272021 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3173228342 DMZEFC 0.0000000000 + Dipole moment 2.3173296663 Debye(s) + DMX 0.0056272022 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3173228340 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3173296665 DEBYE(S) + Total dipole 2.3173296663 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -48618,8 +49498,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -48633,7 +49513,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 27.5s + Forming initial guess at 52.8s Loading old vectors from job with title : @@ -48641,7 +49521,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 27.5s + Starting SCF solution at 52.8s @@ -48656,50 +49536,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.4972096508 1.87D+00 8.94D-01 25.7 - 2 -75.6870737462 5.99D-01 2.94D-01 25.7 - 3 -75.7119421687 1.58D-01 6.85D-02 25.7 - 4 -75.7140040013 6.47D-03 2.58D-03 25.8 - 5 -75.7140071472 6.62D-06 3.15D-06 25.8 - 6 -75.7140071472 5.79D-08 2.42D-08 25.8 + 1 -75.4972096507 1.87D+00 8.94D-01 52.5 + 2 -75.6870737462 5.99D-01 2.94D-01 52.6 + 3 -75.7119421686 1.58D-01 6.85D-02 52.6 + 4 -75.7140040012 6.47D-03 2.58D-03 52.6 + 5 -75.7140071472 6.62D-06 3.15D-06 52.7 + 6 -75.7140071472 5.79D-08 2.42D-08 52.8 Final RHF results ------------------ - Total SCF energy = -75.714007147218 - One-electron energy = -128.947455171003 - Two-electron energy = 40.388276612272 - Nuclear repulsion energy = 12.845171411513 + Total SCF energy = -75.714007147158 + One-electron energy = -128.947455171354 + Two-electron energy = 40.388276612408 + Nuclear repulsion energy = 12.845171411788 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5093 - 2 -1.5368 - 3 -0.8892 - 4 -0.6204 - 5 -0.5298 - 6 0.2502 - 7 0.3508 - 8 1.0958 - 9 1.1262 - 10 1.1589 - 11 1.4594 - 12 1.5918 - 13 1.6560 - 14 1.9664 - 15 1.9694 + 1 -20.5093 + 2 -1.5368 + 3 -0.8892 + 4 -0.6204 + 5 -0.5298 + 6 0.2502 + 7 0.3508 + 8 1.0958 + 9 1.1262 + 10 1.1589 + 11 1.4594 + 12 1.5918 + 13 1.6560 + 14 1.9664 + 15 1.9694 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.536759D+00 - MO Center= 1.6D-02, -4.8D-14, -1.2D-01, r^2= 4.1D-01 + MO Center= 1.6D-02, -4.1D-14, -1.2D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471369 1 O s 6 0.265877 1 O s @@ -48707,41 +49587,41 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.197271 2 H s 5 -0.170732 1 O pz Vector 3 Occ=2.000000D+00 E=-8.892160D-01 - MO Center= -2.4D-02, 2.1D-14, -6.2D-02, r^2= 5.4D-01 + MO Center= -2.4D-02, 1.2D-14, -6.2D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.567841 1 O px 18 0.271678 3 H s 16 -0.268482 2 H s 7 0.212165 1 O px Vector 4 Occ=2.000000D+00 E=-6.203632D-01 - MO Center= 1.7D-03, 1.0D-13, 2.8D-01, r^2= 5.3D-01 + MO Center= 1.7D-03, 9.0D-14, 2.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.586926 1 O pz 9 0.379808 1 O pz 6 0.362485 1 O s 2 0.179699 1 O s Vector 5 Occ=2.000000D+00 E=-5.297755D-01 - MO Center= 2.3D-03, 2.4D-13, 6.9D-02, r^2= 5.9D-01 + MO Center= 2.3D-03, 6.5D-14, 6.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646139 1 O py 8 0.503722 1 O py Vector 6 Occ=0.000000D+00 E= 2.501503D-01 - MO Center= -3.5D-02, -2.2D-13, -6.5D-01, r^2= 2.6D+00 + MO Center= -3.5D-02, 6.3D-14, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.044183 1 O s 17 -1.285741 2 H s 19 -1.272379 3 H s 9 -0.399971 1 O pz Vector 7 Occ=0.000000D+00 E= 3.507908D-01 - MO Center= 2.6D-02, 1.5D-15, -5.9D-01, r^2= 2.9D+00 + MO Center= 2.6D-02, -2.2D-15, -5.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.186179 3 H s 17 -2.085346 2 H s 7 -0.951417 1 O px 3 -0.242989 1 O px Vector 8 Occ=0.000000D+00 E= 1.095765D+00 - MO Center= -1.4D-01, 1.1D-15, 4.4D-01, r^2= 1.2D+00 + MO Center= -1.4D-01, 3.5D-14, 4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.205019 1 O pz 5 -0.747680 1 O pz @@ -48751,7 +49631,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.169186 2 H s 6 0.166893 1 O s Vector 9 Occ=0.000000D+00 E= 1.126194D+00 - MO Center= 1.3D-01, -9.1D-15, 3.0D-01, r^2= 1.3D+00 + MO Center= 1.3D-01, -3.1D-16, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.866264 1 O px 19 -0.935030 3 H s @@ -48761,13 +49641,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.152795 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.158918D+00 - MO Center= 7.9D-04, -1.1D-13, 9.8D-02, r^2= 1.1D+00 + MO Center= 7.9D-04, -2.1D-13, 9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040168 1 O py 4 -0.957725 1 O py Vector 11 Occ=0.000000D+00 E= 1.459373D+00 - MO Center= 2.8D-02, 6.9D-14, -2.6D-01, r^2= 1.5D+00 + MO Center= 2.8D-02, 2.6D-14, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.709806 1 O s 2 -1.502427 1 O s @@ -48777,17 +49657,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.368204 1 O dzz 13 -0.259134 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.591776D+00 - MO Center= -4.0D-01, 3.1D-14, -1.7D-01, r^2= 8.6D-01 + MO Center= -4.0D-01, 1.7D-14, -1.7D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.439760 2 H s 7 1.032272 1 O px 6 -0.916115 1 O s 3 -0.831891 1 O px 19 -0.731343 3 H s 16 -0.635157 2 H s 12 -0.593553 1 O dxz 2 0.581887 1 O s - 13 0.303763 1 O dyy 5 -0.303199 1 O pz + 5 -0.303199 1 O pz 13 0.303763 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.656005D+00 - MO Center= 3.5D-01, 1.2D-14, -1.7D-01, r^2= 7.8D-01 + MO Center= 3.5D-01, 6.5D-14, -1.7D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.487744 1 O s 19 -1.209079 3 H s @@ -48797,7 +49677,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.438322 1 O pz 15 -0.305823 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.966433D+00 - MO Center= 9.7D-04, -3.1D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 9.7D-04, -6.0D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.981788 1 O dzz 13 -0.496208 1 O dyy @@ -48805,7 +49685,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.167758 3 H s 16 0.162954 2 H s Vector 15 Occ=0.000000D+00 E= 1.969366D+00 - MO Center= 1.4D-03, -1.1D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= 1.4D-03, -1.7D-15, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731823 1 O dxy @@ -48817,9 +49697,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.095584088312 0.000000000000 -0.077055391864 - 0.000000000000 3.245619350279 0.000000000000 - -0.077055391864 0.000000000000 2.150035261967 + 1.095584088733 0.000000000000 -0.077055392051 + 0.000000000000 3.245619350142 0.000000000000 + -0.077055392051 0.000000000000 2.150035261409 Mulliken analysis of the total density -------------------------------------- @@ -48835,14 +49715,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.016817 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.731667 0.000000 0.265581 2 2 0 0 -3.359784 0.000000 2.133267 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.023902 0.000000 0.072030 2 0 2 0 -4.903174 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -48860,19 +49740,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7318598594 A.U. - DMX -0.0168170716 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7316666180 DMZEFC 0.0000000000 + Dipole moment 0.7318598595 A.U. + DMX -0.0168170717 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7316666181 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7318598594 A.U. + Total dipole 0.7318598595 A.U. - Dipole moment 1.8602162731 Debye(s) - DMX -0.0427450555 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8597250988 DMZEFC 0.0000000000 + Dipole moment 1.8602162734 Debye(s) + DMX -0.0427450556 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8597250990 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8602162731 DEBYE(S) + Total dipole 1.8602162734 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -48890,8 +49770,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -48905,7 +49785,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 27.6s + Forming initial guess at 53.1s Loading old vectors from job with title : @@ -48913,7 +49793,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 27.6s + Starting SCF solution at 53.1s @@ -48928,48 +49808,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8070093096 1.85D-01 7.88D-02 25.9 - 2 -75.8087359975 8.38D-03 3.32D-03 25.9 - 3 -75.8087422947 3.95D-05 1.45D-05 25.9 - 4 -75.8087422948 4.59D-08 2.14D-08 26.0 + 1 -75.8070093096 1.85D-01 7.88D-02 52.9 + 2 -75.8087359975 8.38D-03 3.32D-03 52.9 + 3 -75.8087422947 3.95D-05 1.45D-05 53.0 + 4 -75.8087422948 4.59D-08 2.14D-08 53.1 Final RHF results ------------------ - Total SCF energy = -75.808742294796 - One-electron energy = -128.020911777471 - Two-electron energy = 39.990319183383 - Nuclear repulsion energy = 12.221850299292 + Total SCF energy = -75.808742294823 + One-electron energy = -128.020911776992 + Two-electron energy = 39.990319183163 + Nuclear repulsion energy = 12.221850299005 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5141 - 2 -1.5055 - 3 -0.8629 - 4 -0.6135 - 5 -0.5241 - 6 0.2472 - 7 0.3478 - 8 1.1044 - 9 1.1194 - 10 1.1615 - 11 1.4508 - 12 1.5421 - 13 1.5997 - 14 1.9697 - 15 1.9755 + 1 -20.5141 + 2 -1.5055 + 3 -0.8629 + 4 -0.6135 + 5 -0.5241 + 6 0.2472 + 7 0.3478 + 8 1.1044 + 9 1.1194 + 10 1.1615 + 11 1.4508 + 12 1.5421 + 13 1.5997 + 14 1.9697 + 15 1.9755 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.505488D+00 - MO Center= 1.7D-02, -4.9D-14, -1.2D-01, r^2= 4.3D-01 + MO Center= 1.7D-02, -4.3D-14, -1.2D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472863 1 O s 6 0.293660 1 O s @@ -48977,41 +49857,41 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.185950 2 H s 5 -0.160133 1 O pz Vector 3 Occ=2.000000D+00 E=-8.628884D-01 - MO Center= -2.4D-02, 2.1D-14, -6.7D-02, r^2= 5.6D-01 + MO Center= -2.4D-02, 1.2D-14, -6.7D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.558607 1 O px 18 0.264789 3 H s 16 -0.261581 2 H s 7 0.230465 1 O px Vector 4 Occ=2.000000D+00 E=-6.135394D-01 - MO Center= 1.1D-03, 1.1D-13, 2.7D-01, r^2= 5.5D-01 + MO Center= 1.1D-03, 8.3D-14, 2.7D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.583246 1 O pz 9 0.385877 1 O pz 6 0.358769 1 O s 2 0.176768 1 O s Vector 5 Occ=2.000000D+00 E=-5.241086D-01 - MO Center= 2.3D-03, 2.2D-13, 7.2D-02, r^2= 6.0D-01 + MO Center= 2.3D-03, 8.1D-14, 7.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643393 1 O py 8 0.506797 1 O py Vector 6 Occ=0.000000D+00 E= 2.471801D-01 - MO Center= -4.1D-02, -2.1D-13, -6.5D-01, r^2= 2.6D+00 + MO Center= -4.1D-02, 6.6D-14, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.963444 1 O s 17 -1.262500 2 H s 19 -1.239315 3 H s 9 -0.420229 1 O pz Vector 7 Occ=0.000000D+00 E= 3.478258D-01 - MO Center= 3.4D-02, 1.5D-15, -6.0D-01, r^2= 2.9D+00 + MO Center= 3.4D-02, -2.6D-15, -6.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.067132 3 H s 17 -1.961399 2 H s 7 -0.937112 1 O px 3 -0.252380 1 O px Vector 8 Occ=0.000000D+00 E= 1.104421D+00 - MO Center= -2.5D-01, 2.1D-16, 4.3D-01, r^2= 1.1D+00 + MO Center= -2.5D-01, 6.0D-15, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.057756 1 O pz 7 -0.853387 1 O px @@ -49021,7 +49901,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.198877 1 O dzz 10 -0.187442 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.119431D+00 - MO Center= 2.4D-01, -1.4D-14, 3.2D-01, r^2= 1.2D+00 + MO Center= 2.4D-01, 1.9D-14, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.564630 1 O px 16 0.863718 2 H s @@ -49031,13 +49911,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.237400 1 O s 3 -0.206295 1 O px Vector 10 Occ=0.000000D+00 E= 1.161549D+00 - MO Center= 8.9D-04, -1.1D-13, 9.9D-02, r^2= 1.1D+00 + MO Center= 8.9D-04, -2.1D-13, 9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038606 1 O py 4 -0.959752 1 O py Vector 11 Occ=0.000000D+00 E= 1.450763D+00 - MO Center= 4.0D-02, 6.7D-14, -2.5D-01, r^2= 1.4D+00 + MO Center= 4.0D-02, 3.0D-14, -2.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.429858 1 O s 2 -1.411239 1 O s @@ -49047,7 +49927,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.346865 1 O dzz 13 -0.218017 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.542060D+00 - MO Center= -4.8D-01, 3.8D-14, -2.1D-01, r^2= 8.5D-01 + MO Center= -4.8D-01, 2.9D-14, -2.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.457116 2 H s 6 -1.345860 1 O s @@ -49057,17 +49937,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.390789 1 O pz 13 0.361395 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.599663D+00 - MO Center= 4.4D-01, 3.0D-15, -2.0D-01, r^2= 7.9D-01 + MO Center= 4.4D-01, 5.3D-14, -2.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.420914 1 O s 19 -1.333419 3 H s 2 -0.846522 1 O s 7 0.769734 1 O px 18 0.704228 3 H s 3 -0.647863 1 O px 12 -0.451170 1 O dxz 13 -0.442328 1 O dyy - 5 0.420990 1 O pz 17 0.258039 2 H s + 5 0.420990 1 O pz 15 -0.257791 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.969701D+00 - MO Center= 9.4D-04, -3.1D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 9.4D-04, -6.0D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.992383 1 O dzz 10 -0.517348 1 O dxx @@ -49075,7 +49955,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.153528 3 H s Vector 15 Occ=0.000000D+00 E= 1.975545D+00 - MO Center= 1.0D-03, -1.3D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= 1.0D-03, -2.6D-15, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731588 1 O dxy @@ -49087,9 +49967,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.211036899234 0.000000000000 -0.080988631162 - 0.000000000000 3.584418030071 0.000000000000 - -0.080988631162 0.000000000000 2.373381130837 + 1.211036899719 0.000000000000 -0.080988631361 + 0.000000000000 3.584418030242 0.000000000000 + -0.080988631361 0.000000000000 2.373381130524 Mulliken analysis of the total density -------------------------------------- @@ -49105,14 +49985,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.016500 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.752654 0.000000 0.230170 2 2 0 0 -3.332844 0.000000 2.354879 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.025955 0.000000 0.075824 2 0 2 0 -4.969867 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -49130,19 +50010,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7528344681 A.U. - DMX -0.0164999044 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7526536319 DMZEFC 0.0000000000 + Dipole moment 0.7528344682 A.U. + DMX -0.0164999045 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7526536320 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7528344681 A.U. + Total dipole 0.7528344682 A.U. - Dipole moment 1.9135288138 Debye(s) - DMX -0.0419388908 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9130691704 DMZEFC 0.0000000000 + Dipole moment 1.9135288141 Debye(s) + DMX -0.0419388909 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9130691707 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9135288138 DEBYE(S) + Total dipole 1.9135288141 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -49160,8 +50040,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -49175,7 +50055,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 27.8s + Forming initial guess at 53.4s Loading old vectors from job with title : @@ -49183,7 +50063,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 27.8s + Starting SCF solution at 53.4s @@ -49198,48 +50078,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8774797545 1.75D-01 7.71D-02 26.0 - 2 -75.8790641917 8.39D-03 3.35D-03 26.0 - 3 -75.8790707518 1.90D-05 8.52D-06 26.1 - 4 -75.8790707518 2.92D-08 1.87D-08 26.1 + 1 -75.8774797544 1.75D-01 7.71D-02 53.1 + 2 -75.8790641917 8.39D-03 3.35D-03 53.2 + 3 -75.8790707517 1.90D-05 8.52D-06 53.3 + 4 -75.8790707517 2.92D-08 1.87D-08 53.3 Final RHF results ------------------ - Total SCF energy = -75.879070751828 - One-electron energy = -127.152589255944 - Two-electron energy = 39.617266206748 - Nuclear repulsion energy = 11.656252297368 + Total SCF energy = -75.879070751748 + One-electron energy = -127.152589256886 + Two-electron energy = 39.617266207139 + Nuclear repulsion energy = 11.656252297998 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5200 - 2 -1.4759 - 3 -0.8374 - 4 -0.6068 - 5 -0.5189 - 6 0.2437 - 7 0.3440 - 8 1.1044 - 9 1.1188 - 10 1.1636 - 11 1.4386 - 12 1.4933 - 13 1.5466 - 14 1.9751 - 15 1.9828 + 1 -20.5200 + 2 -1.4759 + 3 -0.8374 + 4 -0.6068 + 5 -0.5189 + 6 0.2437 + 7 0.3440 + 8 1.1044 + 9 1.1188 + 10 1.1636 + 11 1.4386 + 12 1.4933 + 13 1.5466 + 14 1.9751 + 15 1.9828 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.475947D+00 - MO Center= 1.6D-02, -5.0D-14, -1.1D-01, r^2= 4.4D-01 + MO Center= 1.6D-02, -4.5D-14, -1.1D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473612 1 O s 6 0.320139 1 O s @@ -49247,41 +50127,41 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.175293 2 H s Vector 3 Occ=2.000000D+00 E=-8.374128D-01 - MO Center= -2.3D-02, 2.1D-14, -7.2D-02, r^2= 5.9D-01 + MO Center= -2.3D-02, 1.2D-14, -7.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.549761 1 O px 18 0.258884 3 H s 16 -0.255427 2 H s 7 0.246375 1 O px Vector 4 Occ=2.000000D+00 E=-6.067889D-01 - MO Center= 4.2D-04, 1.2D-13, 2.6D-01, r^2= 5.6D-01 + MO Center= 4.2D-04, 7.6D-14, 2.6D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.579509 1 O pz 9 0.391011 1 O pz 6 0.354769 1 O s 2 0.174286 1 O s Vector 5 Occ=2.000000D+00 E=-5.189100D-01 - MO Center= 2.4D-03, 2.1D-13, 7.6D-02, r^2= 6.0D-01 + MO Center= 2.4D-03, 9.7D-14, 7.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641333 1 O py 8 0.509122 1 O py Vector 6 Occ=0.000000D+00 E= 2.436563D-01 - MO Center= -4.7D-02, -2.0D-13, -6.5D-01, r^2= 2.6D+00 + MO Center= -4.7D-02, 6.8D-14, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.882342 1 O s 17 -1.238434 2 H s 19 -1.205413 3 H s 9 -0.438447 1 O pz Vector 7 Occ=0.000000D+00 E= 3.439866D-01 - MO Center= 4.2D-02, 1.5D-15, -6.1D-01, r^2= 2.9D+00 + MO Center= 4.2D-02, -2.9D-15, -6.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.958288 3 H s 17 -1.847046 2 H s 7 -0.922625 1 O px 3 -0.262564 1 O px Vector 8 Occ=0.000000D+00 E= 1.104449D+00 - MO Center= -2.4D-01, 4.2D-15, 3.2D-01, r^2= 1.1D+00 + MO Center= -2.4D-01, -2.9D-14, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.503976 1 O px 18 -0.821000 3 H s @@ -49291,7 +50171,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.195235 1 O s 3 -0.181072 1 O px Vector 9 Occ=0.000000D+00 E= 1.118819D+00 - MO Center= 2.1D-01, -2.6D-14, 4.3D-01, r^2= 1.1D+00 + MO Center= 2.1D-01, 3.2D-14, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.036189 1 O pz 5 -0.698371 1 O pz @@ -49301,13 +50181,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.206528 1 O dyy 10 -0.185709 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.163566D+00 - MO Center= 9.9D-04, -1.0D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 9.9D-04, -2.1D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037402 1 O py 4 -0.961271 1 O py Vector 11 Occ=0.000000D+00 E= 1.438589D+00 - MO Center= 5.6D-02, 5.3D-14, -2.1D-01, r^2= 1.2D+00 + MO Center= 5.6D-02, 2.9D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.798826 1 O s 2 -1.144671 1 O s @@ -49317,7 +50197,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.278491 1 O dzz 7 0.214556 1 O px Vector 12 Occ=0.000000D+00 E= 1.493299D+00 - MO Center= -5.3D-01, 5.1D-14, -2.9D-01, r^2= 9.7D-01 + MO Center= -5.3D-01, 4.8D-14, -2.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.340658 1 O s 17 -1.511545 2 H s @@ -49327,7 +50207,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.432777 1 O dyy 15 -0.318395 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.546608D+00 - MO Center= 4.7D-01, -3.3D-15, -2.0D-01, r^2= 8.6D-01 + MO Center= 4.7D-01, 3.5D-14, -2.0D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.448412 3 H s 6 -1.346857 1 O s @@ -49337,14 +50217,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.359850 1 O pz 13 0.346633 1 O dyy Vector 14 Occ=0.000000D+00 E= 1.975067D+00 - MO Center= 9.5D-04, -3.1D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 9.5D-04, -6.0D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999527 1 O dzz 10 -0.533591 1 O dxx 13 -0.433939 1 O dyy 6 -0.277921 1 O s Vector 15 Occ=0.000000D+00 E= 1.982803D+00 - MO Center= 7.5D-04, -1.3D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 7.5D-04, -2.6D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731306 1 O dxy @@ -49356,9 +50236,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.332275552642 0.000000000000 -0.084921868973 - 0.000000000000 3.940043692852 0.000000000000 - -0.084921868973 0.000000000000 2.607768140210 + 1.332275552877 0.000000000000 -0.084921869174 + 0.000000000000 3.940043692433 0.000000000000 + -0.084921869174 0.000000000000 2.607768139556 Mulliken analysis of the total density -------------------------------------- @@ -49374,14 +50254,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.016003 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.773119 0.000000 0.194759 2 2 0 0 -3.300326 0.000000 2.587446 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.027877 0.000000 0.079618 2 0 2 0 -5.034371 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -49399,19 +50279,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7732849440 A.U. - DMX -0.0160025783 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7731193453 DMZEFC 0.0000000000 + Dipole moment 0.7732849441 A.U. + DMX -0.0160025784 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7731193454 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7732849440 A.U. + Total dipole 0.7732849441 A.U. - Dipole moment 1.9655091316 Debye(s) + Dipole moment 1.9655091317 Debye(s) DMX -0.0406748044 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9650882185 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9650882187 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9655091316 DEBYE(S) + Total dipole 1.9655091317 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -49429,8 +50309,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -49444,7 +50324,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 27.9s + Forming initial guess at 53.7s Loading old vectors from job with title : @@ -49452,7 +50332,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 27.9s + Starting SCF solution at 53.7s @@ -49467,48 +50347,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9286096372 1.64D-01 7.21D-02 26.1 - 2 -75.9300551022 8.38D-03 3.44D-03 26.2 - 3 -75.9300619763 2.02D-05 8.93D-06 26.2 - 4 -75.9300619764 3.33D-08 2.25D-08 26.2 + 1 -75.9286096372 1.64D-01 7.21D-02 53.4 + 2 -75.9300551022 8.38D-03 3.44D-03 53.4 + 3 -75.9300619763 2.02D-05 8.93D-06 53.5 + 4 -75.9300619763 3.33D-08 2.25D-08 53.6 Final RHF results ------------------ - Total SCF energy = -75.930061976358 - One-electron energy = -126.337903789523 - Two-electron energy = 39.267131270381 - Nuclear repulsion energy = 11.140710542783 + Total SCF energy = -75.930061976338 + One-electron energy = -126.337903789697 + Two-electron energy = 39.267131270446 + Nuclear repulsion energy = 11.140710542914 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5265 - 2 -1.4482 - 3 -0.8128 - 4 -0.6001 - 5 -0.5142 - 6 0.2395 - 7 0.3392 - 8 1.0952 - 9 1.1245 - 10 1.1651 - 11 1.4089 - 12 1.4590 - 13 1.5013 - 14 1.9820 - 15 1.9909 + 1 -20.5265 + 2 -1.4482 + 3 -0.8128 + 4 -0.6001 + 5 -0.5142 + 6 0.2395 + 7 0.3392 + 8 1.0952 + 9 1.1245 + 10 1.1651 + 11 1.4089 + 12 1.4590 + 13 1.5013 + 14 1.9820 + 15 1.9909 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.448230D+00 - MO Center= 1.6D-02, -5.1D-14, -1.0D-01, r^2= 4.5D-01 + MO Center= 1.6D-02, -4.7D-14, -1.0D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473934 1 O s 6 0.345048 1 O s @@ -49516,41 +50396,41 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.165284 2 H s Vector 3 Occ=2.000000D+00 E=-8.128433D-01 - MO Center= -2.2D-02, 2.1D-14, -7.7D-02, r^2= 6.2D-01 + MO Center= -2.2D-02, 1.2D-14, -7.7D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.541333 1 O px 7 0.260196 1 O px 18 0.253771 3 H s 16 -0.249841 2 H s Vector 4 Occ=2.000000D+00 E=-6.001006D-01 - MO Center= -4.3D-04, 1.3D-13, 2.5D-01, r^2= 5.8D-01 + MO Center= -4.3D-04, 6.8D-14, 2.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575695 1 O pz 9 0.395231 1 O pz 6 0.350436 1 O s 2 0.172111 1 O s Vector 5 Occ=2.000000D+00 E=-5.141639D-01 - MO Center= 2.4D-03, 1.9D-13, 7.9D-02, r^2= 6.0D-01 + MO Center= 2.4D-03, 1.1D-13, 7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639886 1 O py 8 0.510779 1 O py Vector 6 Occ=0.000000D+00 E= 2.395274D-01 - MO Center= -5.4D-02, -1.8D-13, -6.6D-01, r^2= 2.6D+00 + MO Center= -5.4D-02, 6.9D-14, -6.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.800934 1 O s 17 -1.213466 2 H s 19 -1.170753 3 H s 9 -0.454564 1 O pz Vector 7 Occ=0.000000D+00 E= 3.392490D-01 - MO Center= 5.2D-02, 1.4D-15, -6.2D-01, r^2= 2.8D+00 + MO Center= 5.2D-02, -3.2D-15, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.858156 3 H s 17 -1.740970 2 H s 7 -0.908056 1 O px 3 -0.273378 1 O px Vector 8 Occ=0.000000D+00 E= 1.095221D+00 - MO Center= -1.1D-01, 2.6D-15, 2.5D-01, r^2= 1.2D+00 + MO Center= -1.1D-01, -2.3D-14, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.450800 1 O px 18 -0.794813 3 H s @@ -49559,7 +50439,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.174596 1 O pz Vector 9 Occ=0.000000D+00 E= 1.124517D+00 - MO Center= 7.0D-02, -3.7D-14, 4.8D-01, r^2= 1.1D+00 + MO Center= 7.0D-02, -1.3D-14, 4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.066909 1 O pz 6 0.838145 1 O s @@ -49569,13 +50449,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.205026 3 H s 7 0.176707 1 O px Vector 10 Occ=0.000000D+00 E= 1.165088D+00 - MO Center= 1.1D-03, -8.4D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.1D-03, -1.8D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036527 1 O py 4 -0.962343 1 O py Vector 11 Occ=0.000000D+00 E= 1.408941D+00 - MO Center= -4.0D-02, 1.5D-14, -1.7D-01, r^2= 8.6D-01 + MO Center= -4.0D-02, 2.8D-14, -1.7D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.937458 1 O s 16 -0.861900 2 H s @@ -49585,7 +50465,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.328792 1 O pz 3 -0.246786 1 O px Vector 12 Occ=0.000000D+00 E= 1.458991D+00 - MO Center= -3.9D-01, 7.8D-14, -3.7D-01, r^2= 1.4D+00 + MO Center= -3.9D-01, 6.2D-14, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.805604 1 O s 2 -1.542293 1 O s @@ -49595,7 +50475,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.434293 1 O px 13 -0.428174 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.501331D+00 - MO Center= 4.5D-01, -2.2D-15, -1.8D-01, r^2= 1.0D+00 + MO Center= 4.5D-01, 2.2D-14, -1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.503610 3 H s 6 -1.346414 1 O s @@ -49605,14 +50485,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.287194 1 O pz 9 0.266079 1 O pz Vector 14 Occ=0.000000D+00 E= 1.981966D+00 - MO Center= 9.6D-04, -3.1D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 9.6D-04, -6.1D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004359 1 O dzz 10 -0.543926 1 O dxx 13 -0.416170 1 O dyy 6 -0.288308 1 O s Vector 15 Occ=0.000000D+00 E= 1.990857D+00 - MO Center= 4.9D-04, -1.3D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 4.9D-04, -3.3D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731000 1 O dxy @@ -49624,9 +50504,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.459300048536 0.000000000000 -0.088855105298 - 0.000000000000 4.312496338623 0.000000000000 - -0.088855105298 0.000000000000 2.853196290087 + 1.459300048828 0.000000000000 -0.088855105510 + 0.000000000000 4.312496338532 0.000000000000 + -0.088855105510 0.000000000000 2.853196289703 Mulliken analysis of the total density -------------------------------------- @@ -49642,14 +50522,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.015346 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.792758 0.000000 0.159349 2 2 0 0 -3.262866 0.000000 2.830969 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.029652 0.000000 0.083412 2 0 2 0 -5.096856 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -49667,19 +50547,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7929062524 A.U. - DMX -0.0153460652 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7927577331 DMZEFC 0.0000000000 + Dipole moment 0.7929062525 A.U. + DMX -0.0153460653 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7927577332 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7929062524 A.U. + Total dipole 0.7929062525 A.U. - Dipole moment 2.0153818999 Debye(s) - DMX -0.0390061019 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0150043986 DMZEFC 0.0000000000 + Dipole moment 2.0153819000 Debye(s) + DMX -0.0390061020 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0150043987 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0153818999 DEBYE(S) + Total dipole 2.0153819000 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -49697,8 +50577,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -49712,7 +50592,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 28.1s + Forming initial guess at 53.9s Loading old vectors from job with title : @@ -49720,7 +50600,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 28.1s + Starting SCF solution at 53.9s @@ -49735,48 +50615,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9643957311 1.53D-01 5.35D-02 26.3 - 2 -75.9657100583 8.32D-03 3.53D-03 26.3 - 3 -75.9657171654 2.17D-05 9.95D-06 26.3 - 4 -75.9657171654 4.10D-08 2.80D-08 26.4 + 1 -75.9643957311 1.53D-01 5.35D-02 53.7 + 2 -75.9657100583 8.32D-03 3.53D-03 53.7 + 3 -75.9657171654 2.17D-05 9.95D-06 53.8 + 4 -75.9657171655 4.10D-08 2.80D-08 53.9 Final RHF results ------------------ - Total SCF energy = -75.965717165448 - One-electron energy = -125.572577663750 - Two-electron energy = 38.938001588220 - Nuclear repulsion energy = 10.668858910082 + Total SCF energy = -75.965717165460 + One-electron energy = -125.572577663249 + Two-electron energy = 38.938001587994 + Nuclear repulsion energy = 10.668858909794 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5334 - 2 -1.4224 - 3 -0.7892 - 4 -0.5935 - 5 -0.5099 - 6 0.2348 - 7 0.3336 - 8 1.0831 - 9 1.1299 - 10 1.1662 - 11 1.3575 - 12 1.4452 - 13 1.4652 - 14 1.9899 - 15 1.9994 + 1 -20.5334 + 2 -1.4224 + 3 -0.7892 + 4 -0.5935 + 5 -0.5099 + 6 0.2348 + 7 0.3336 + 8 1.0831 + 9 1.1299 + 10 1.1662 + 11 1.3575 + 12 1.4452 + 13 1.4652 + 14 1.9899 + 15 1.9994 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.422379D+00 - MO Center= 1.6D-02, -5.1D-14, -9.3D-02, r^2= 4.7D-01 + MO Center= 1.6D-02, -4.9D-14, -9.3D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474092 1 O s 6 0.368218 1 O s @@ -49784,27 +50664,27 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.155879 2 H s Vector 3 Occ=2.000000D+00 E=-7.892224D-01 - MO Center= -2.1D-02, 2.1D-14, -8.2D-02, r^2= 6.5D-01 + MO Center= -2.1D-02, 1.3D-14, -8.2D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.533339 1 O px 7 0.272225 1 O px 18 0.249266 3 H s 16 -0.244668 2 H s Vector 4 Occ=2.000000D+00 E=-5.934702D-01 - MO Center= -1.4D-03, 1.3D-13, 2.3D-01, r^2= 6.0D-01 + MO Center= -1.4D-03, 6.1D-14, 2.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.571798 1 O pz 9 0.398592 1 O pz 6 0.345701 1 O s 2 0.170124 1 O s Vector 5 Occ=2.000000D+00 E=-5.098620D-01 - MO Center= 2.4D-03, 1.8D-13, 8.3D-02, r^2= 6.0D-01 + MO Center= 2.4D-03, 1.3D-13, 8.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638987 1 O py 8 0.511842 1 O py Vector 6 Occ=0.000000D+00 E= 2.347536D-01 - MO Center= -6.1D-02, -1.7D-13, -6.6D-01, r^2= 2.6D+00 + MO Center= -6.1D-02, 6.9D-14, -6.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.719371 1 O s 17 -1.187550 2 H s @@ -49812,14 +50692,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.162964 1 O pz Vector 7 Occ=0.000000D+00 E= 3.336043D-01 - MO Center= 6.1D-02, 1.4D-15, -6.2D-01, r^2= 2.8D+00 + MO Center= 6.1D-02, -3.6D-15, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.765432 3 H s 17 -1.642063 2 H s 7 -0.893381 1 O px 3 -0.284641 1 O px Vector 8 Occ=0.000000D+00 E= 1.083119D+00 - MO Center= -8.4D-02, 1.7D-15, 2.0D-01, r^2= 1.2D+00 + MO Center= -8.4D-02, -1.9D-14, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.287997 1 O px 16 0.838364 2 H s @@ -49827,7 +50707,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.165457 3 H s Vector 9 Occ=0.000000D+00 E= 1.129901D+00 - MO Center= 1.9D-02, -5.6D-14, 4.9D-01, r^2= 1.1D+00 + MO Center= 1.9D-02, -7.9D-14, 4.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.035226 1 O s 9 1.020026 1 O pz @@ -49837,13 +50717,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.214191 1 O dxx 17 -0.153710 2 H s Vector 10 Occ=0.000000D+00 E= 1.166212D+00 - MO Center= 1.2D-03, -5.3D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.2D-03, -1.3D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035953 1 O py 4 -0.963020 1 O py Vector 11 Occ=0.000000D+00 E= 1.357499D+00 - MO Center= -8.9D-02, -9.4D-15, -2.2D-01, r^2= 8.4D-01 + MO Center= -8.9D-02, 3.2D-14, -2.2D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.848994 2 H s 18 0.835543 3 H s @@ -49853,7 +50733,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.221250 1 O pz 3 0.213334 1 O px Vector 12 Occ=0.000000D+00 E= 1.445162D+00 - MO Center= -3.4D-01, 7.2D-14, -3.4D-01, r^2= 1.4D+00 + MO Center= -3.4D-01, 5.2D-14, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.835696 1 O s 2 -1.467123 1 O s @@ -49863,7 +50743,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.390792 1 O dzz 5 0.374784 1 O pz Vector 13 Occ=0.000000D+00 E= 1.465235D+00 - MO Center= 4.7D-01, 1.1D-14, -1.8D-01, r^2= 1.1D+00 + MO Center= 4.7D-01, 2.4D-14, -1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.813475 1 O s 19 -1.556765 3 H s @@ -49873,14 +50753,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.291054 1 O dxz 5 0.275302 1 O pz Vector 14 Occ=0.000000D+00 E= 1.989899D+00 - MO Center= 9.6D-04, -3.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 9.6D-04, -6.0D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007577 1 O dzz 10 -0.550688 1 O dxx 13 -0.404134 1 O dyy 6 -0.286111 1 O s Vector 15 Occ=0.000000D+00 E= 1.999441D+00 - MO Center= 2.8D-04, -1.4D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 2.8D-04, -3.3D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730691 1 O dxy @@ -49892,9 +50772,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.592110386916 0.000000000000 -0.092788340135 - 0.000000000000 4.701775967384 0.000000000000 - -0.092788340135 0.000000000000 3.109665580468 + 1.592110387270 0.000000000000 -0.092788340360 + 0.000000000000 4.701775967650 0.000000000000 + -0.092788340360 0.000000000000 3.109665580380 Mulliken analysis of the total density -------------------------------------- @@ -49910,14 +50790,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.014555 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.811310 0.000000 0.123938 2 2 0 0 -3.221157 0.000000 3.085447 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.031272 0.000000 0.087206 2 0 2 0 -5.157487 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -49935,19 +50815,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8114410155 A.U. + Dipole moment 0.8114410156 A.U. DMX -0.0145548174 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8113104702 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8114410155 A.U. + Total dipole 0.8114410156 A.U. - Dipole moment 2.0624929247 Debye(s) - DMX -0.0369949352 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0621611089 DMZEFC 0.0000000000 + Dipole moment 2.0624929248 Debye(s) + DMX -0.0369949353 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0621611090 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0624929247 DEBYE(S) + Total dipole 2.0624929248 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -49965,8 +50845,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -49980,7 +50860,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 28.2s + Forming initial guess at 54.2s Loading old vectors from job with title : @@ -49988,7 +50868,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 28.2s + Starting SCF solution at 54.2s @@ -50003,42 +50883,42 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9880086690 1.43D-01 5.53D-02 26.4 - 2 -75.9892021919 8.28D-03 3.60D-03 26.4 - 3 -75.9892094626 2.51D-05 1.18D-05 26.5 - 4 -75.9892094626 5.67D-08 3.70D-08 26.5 + 1 -75.9880086690 1.43D-01 5.53D-02 54.0 + 2 -75.9892021919 8.28D-03 3.60D-03 54.0 + 3 -75.9892094625 2.51D-05 1.18D-05 54.1 + 4 -75.9892094626 5.67D-08 3.70D-08 54.2 Final RHF results ------------------ - Total SCF energy = -75.989209462610 - One-electron energy = -124.852642996286 - Two-electron energy = 38.628066248099 - Nuclear repulsion energy = 10.235367285577 + Total SCF energy = -75.989209462584 + One-electron energy = -124.852642996971 + Two-electron energy = 38.628066248388 + Nuclear repulsion energy = 10.235367285999 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5404 - 2 -1.3984 - 3 -0.7666 - 4 -0.5869 - 5 -0.5060 - 6 0.2293 - 7 0.3271 - 8 1.0692 - 9 1.1339 - 10 1.1670 - 11 1.3020 - 12 1.4310 - 13 1.4433 - 14 1.9985 - 15 2.0083 + 1 -20.5404 + 2 -1.3984 + 3 -0.7666 + 4 -0.5869 + 5 -0.5060 + 6 0.2293 + 7 0.3271 + 8 1.0692 + 9 1.1339 + 10 1.1670 + 11 1.3020 + 12 1.4310 + 13 1.4433 + 14 1.9985 + 15 2.0083 ROHF Final Molecular Orbital Analysis ------------------------------------- @@ -50051,27 +50931,27 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 -0.207920 1 O s 18 0.161719 3 H s Vector 3 Occ=2.000000D+00 E=-7.665810D-01 - MO Center= -2.0D-02, 2.0D-14, -8.7D-02, r^2= 6.8D-01 + MO Center= -2.0D-02, 1.3D-14, -8.7D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.525782 1 O px 7 0.282721 1 O px 18 0.245216 3 H s 16 -0.239783 2 H s Vector 4 Occ=2.000000D+00 E=-5.868964D-01 - MO Center= -2.7D-03, 1.4D-13, 2.2D-01, r^2= 6.2D-01 + MO Center= -2.7D-03, 5.4D-14, 2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.567816 1 O pz 9 0.401169 1 O pz 6 0.340488 1 O s 2 0.168229 1 O s Vector 5 Occ=2.000000D+00 E=-5.060001D-01 - MO Center= 2.4D-03, 1.6D-13, 8.6D-02, r^2= 6.0D-01 + MO Center= 2.4D-03, 1.5D-13, 8.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638573 1 O py 8 0.512377 1 O py Vector 6 Occ=0.000000D+00 E= 2.293089D-01 - MO Center= -6.8D-02, -1.6D-13, -6.5D-01, r^2= 2.6D+00 + MO Center= -6.8D-02, 6.8D-14, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.637880 1 O s 17 -1.160664 2 H s @@ -50079,37 +50959,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.176732 1 O pz Vector 7 Occ=0.000000D+00 E= 3.270598D-01 - MO Center= 7.1D-02, 1.4D-15, -6.2D-01, r^2= 2.8D+00 + MO Center= 7.1D-02, -3.9D-15, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.679002 3 H s 17 -1.549436 2 H s 7 -0.878503 1 O px 3 -0.296165 1 O px Vector 8 Occ=0.000000D+00 E= 1.069219D+00 - MO Center= -8.4D-02, 2.1D-15, 1.4D-01, r^2= 1.2D+00 + MO Center= -8.4D-02, -1.6D-14, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.113229 1 O px 16 0.872575 2 H s 18 -0.769345 3 H s 12 0.308279 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.133904D+00 - MO Center= -7.8D-03, -8.3D-14, 5.0D-01, r^2= 1.2D+00 + MO Center= -7.8D-03, -1.7D-13, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.221109 1 O s 9 0.963904 1 O pz 2 -0.727749 1 O s 5 -0.720530 1 O pz - 16 0.332393 2 H s 18 0.290699 3 H s - 13 -0.290365 1 O dyy 15 -0.287901 1 O dzz - 17 -0.220821 2 H s 10 -0.220158 1 O dxx + 16 0.332393 2 H s 13 -0.290365 1 O dyy + 18 0.290699 3 H s 15 -0.287901 1 O dzz + 10 -0.220158 1 O dxx 17 -0.220821 2 H s Vector 10 Occ=0.000000D+00 E= 1.167018D+00 - MO Center= 1.3D-03, -7.0D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-03, -4.9D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035651 1 O py 4 -0.963352 1 O py Vector 11 Occ=0.000000D+00 E= 1.301980D+00 - MO Center= -4.9D-02, -3.5D-14, -2.5D-01, r^2= 9.0D-01 + MO Center= -4.9D-02, 2.6D-14, -2.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.864725 3 H s 16 0.802012 2 H s @@ -50119,7 +50999,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.207192 1 O s Vector 12 Occ=0.000000D+00 E= 1.431047D+00 - MO Center= -2.2D-01, 4.7D-15, -1.1D-01, r^2= 1.3D+00 + MO Center= -2.2D-01, 1.4D-15, -1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.584584 1 O s 7 -1.320570 1 O px @@ -50129,7 +51009,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.292082 1 O dxx 12 0.201673 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.443324D+00 - MO Center= 3.4D-01, 7.8D-14, -3.6D-01, r^2= 1.4D+00 + MO Center= 3.4D-01, 7.3D-14, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.782522 1 O s 2 -1.484054 1 O s @@ -50139,14 +51019,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.411376 1 O px 15 -0.397277 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.998451D+00 - MO Center= 9.4D-04, -3.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 9.4D-04, -5.9D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009618 1 O dzz 10 -0.555435 1 O dxx 13 -0.396029 1 O dyy 6 -0.275879 1 O s Vector 15 Occ=0.000000D+00 E= 2.008315D+00 - MO Center= 1.1D-04, -1.4D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.1D-04, -4.0D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730392 1 O dxy @@ -50154,13 +51034,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.730706567782 0.000000000000 -0.096721573486 - 0.000000000000 5.107882579135 0.000000000000 - -0.096721573486 0.000000000000 3.377176011353 + 1.730706567840 0.000000000000 -0.096721573712 + 0.000000000000 5.107882578731 0.000000000000 + -0.096721573712 0.000000000000 3.377176010891 Mulliken analysis of the total density -------------------------------------- @@ -50176,14 +51056,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.013652 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.828567 0.000000 0.088527 2 2 0 0 -3.175912 0.000000 3.350880 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.032725 0.000000 0.090999 2 0 2 0 -5.216416 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -50199,18 +51079,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8286793175 A.U. DMX -0.0136523865 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8285668492 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8286793175 A.U. Dipole moment 2.1063086489 Debye(s) DMX -0.0347011675 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1060227808 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1063086489 DEBYE(S) @@ -50231,8 +51111,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -50246,7 +51126,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 28.3s + Forming initial guess at 54.5s Loading old vectors from job with title : @@ -50254,7 +51134,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 28.3s + Starting SCF solution at 54.5s @@ -50269,75 +51149,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0019724895 1.33D-01 5.26D-02 26.5 - 2 -76.0030564776 8.16D-03 3.67D-03 26.6 - 3 -76.0030639147 2.69D-05 1.37D-05 26.6 - 4 -76.0030639147 7.30D-08 4.59D-08 26.6 + 1 -76.0019724895 1.33D-01 5.26D-02 54.2 + 2 -76.0030564776 8.16D-03 3.67D-03 54.3 + 3 -76.0030639147 2.69D-05 1.37D-05 54.4 + 4 -76.0030639147 7.30D-08 4.59D-08 54.5 Final RHF results ------------------ - Total SCF energy = -76.003063914729 - One-electron energy = -124.174437941380 - Two-electron energy = 38.335635039719 - Nuclear repulsion energy = 9.835738986932 + Total SCF energy = -76.003063914721 + One-electron energy = -124.174437941437 + Two-electron energy = 38.335635039740 + Nuclear repulsion energy = 9.835738986976 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5474 - 2 -1.3763 - 3 -0.7449 - 4 -0.5804 - 5 -0.5026 - 6 0.2232 - 7 0.3196 - 8 1.0540 - 9 1.1362 - 10 1.1676 - 11 1.2488 - 12 1.4101 - 13 1.4367 - 14 2.0073 - 15 2.0173 + 1 -20.5474 + 2 -1.3763 + 3 -0.7449 + 4 -0.5804 + 5 -0.5026 + 6 0.2232 + 7 0.3196 + 8 1.0540 + 9 1.1362 + 10 1.1676 + 11 1.2488 + 12 1.4101 + 13 1.4367 + 14 2.0073 + 15 2.0173 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.376274D+00 - MO Center= 1.5D-02, -5.1D-14, -7.4D-02, r^2= 4.9D-01 + MO Center= 1.5D-02, -5.2D-14, -7.4D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474657 1 O s 6 0.409082 1 O s 1 -0.208389 1 O s 18 0.152388 3 H s Vector 3 Occ=2.000000D+00 E=-7.449372D-01 - MO Center= -1.8D-02, 2.0D-14, -9.2D-02, r^2= 7.1D-01 + MO Center= -1.8D-02, 1.3D-14, -9.2D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.518653 1 O px 7 0.291902 1 O px 18 0.241502 3 H s 16 -0.235090 2 H s Vector 4 Occ=2.000000D+00 E=-5.803798D-01 - MO Center= -4.1D-03, 1.5D-13, 2.0D-01, r^2= 6.5D-01 + MO Center= -4.1D-03, 4.7D-14, 2.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.563748 1 O pz 9 0.403046 1 O pz 6 0.334727 1 O s 2 0.166360 1 O s Vector 5 Occ=2.000000D+00 E=-5.025753D-01 - MO Center= 2.4D-03, 1.5D-13, 9.0D-02, r^2= 6.0D-01 + MO Center= 2.4D-03, 1.7D-13, 9.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638587 1 O py 8 0.512447 1 O py Vector 6 Occ=0.000000D+00 E= 2.231830D-01 - MO Center= -7.6D-02, -1.5D-13, -6.5D-01, r^2= 2.6D+00 + MO Center= -7.6D-02, 6.7D-14, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.556745 1 O s 17 -1.132823 2 H s @@ -50345,14 +51225,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.190716 1 O pz Vector 7 Occ=0.000000D+00 E= 3.196372D-01 - MO Center= 8.0D-02, 1.4D-15, -6.2D-01, r^2= 2.8D+00 + MO Center= 8.0D-02, -4.3D-15, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.597943 3 H s 17 -1.462409 2 H s 7 -0.863297 1 O px 3 -0.307765 1 O px Vector 8 Occ=0.000000D+00 E= 1.054034D+00 - MO Center= -9.9D-02, 2.7D-15, 7.4D-02, r^2= 1.3D+00 + MO Center= -9.9D-02, -1.4D-14, 7.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.939880 1 O px 16 0.898172 2 H s @@ -50360,23 +51240,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.297527 2 H s 19 0.151068 3 H s Vector 9 Occ=0.000000D+00 E= 1.136161D+00 - MO Center= -2.5D-02, -1.2D-13, 4.8D-01, r^2= 1.2D+00 + MO Center= -2.5D-02, -2.7D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.394899 1 O s 9 0.903555 1 O pz 2 -0.797340 1 O s 5 -0.679419 1 O pz - 18 0.334107 3 H s 16 0.332987 2 H s + 16 0.332987 2 H s 18 0.334107 3 H s 13 -0.317941 1 O dyy 15 -0.303743 1 O dzz 17 -0.286170 2 H s 19 -0.225843 3 H s Vector 10 Occ=0.000000D+00 E= 1.167569D+00 - MO Center= 1.3D-03, 7.3D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-03, 5.7D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035592 1 O py 4 -0.963383 1 O py Vector 11 Occ=0.000000D+00 E= 1.248822D+00 - MO Center= 6.3D-03, -8.4D-14, -2.6D-01, r^2= 9.8D-01 + MO Center= 6.3D-03, 7.6D-15, -2.6D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.872705 3 H s 16 0.752612 2 H s @@ -50386,7 +51266,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.201075 1 O s Vector 12 Occ=0.000000D+00 E= 1.410080D+00 - MO Center= -5.6D-03, -6.7D-15, -2.8D-02, r^2= 1.4D+00 + MO Center= -5.6D-03, -5.2D-15, -2.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.486261 1 O px 17 1.060785 2 H s @@ -50394,7 +51274,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.324482 1 O s 18 0.293618 3 H s Vector 13 Occ=0.000000D+00 E= 1.436749D+00 - MO Center= 9.5D-02, 8.8D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= 9.5D-02, 8.1D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.906119 1 O s 2 -1.525329 1 O s @@ -50404,14 +51284,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.329056 1 O dyy 16 -0.282245 2 H s Vector 14 Occ=0.000000D+00 E= 2.007289D+00 - MO Center= 9.3D-04, -3.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 9.3D-04, -5.9D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010770 1 O dzz 10 -0.559164 1 O dxx 13 -0.390522 1 O dyy 6 -0.260858 1 O s Vector 15 Occ=0.000000D+00 E= 2.017266D+00 - MO Center= -1.7D-05, -1.4D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.7D-05, -4.4D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730113 1 O dxy @@ -50423,9 +51303,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.875088591134 0.000000000000 -0.100654805351 - 0.000000000000 5.530816173875 0.000000000000 - -0.100654805351 0.000000000000 3.655727582741 + 1.875088591247 0.000000000000 -0.100654805588 + 0.000000000000 5.530816173848 0.000000000000 + -0.100654805588 0.000000000000 3.655727582601 Mulliken analysis of the total density -------------------------------------- @@ -50441,14 +51321,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.012660 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.844360 0.000000 0.053116 2 2 0 0 -3.127827 0.000000 3.627269 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.033997 0.000000 0.094793 2 0 2 0 -5.273774 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -50468,17 +51348,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8444551046 A.U. DMX -0.0126598289 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8443602030 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8444551046 A.U. - Dipole moment 2.1464070032 Debye(s) - DMX -0.0321783186 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 2.1464070033 Debye(s) + DMX -0.0321783187 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1461657856 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1464070032 DEBYE(S) + Total dipole 2.1464070033 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -50496,8 +51376,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -50511,7 +51391,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 28.5s + Forming initial guess at 54.8s Loading old vectors from job with title : @@ -50519,7 +51399,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 28.5s + Starting SCF solution at 54.8s @@ -50534,75 +51414,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0083012541 1.24D-01 5.48D-02 26.7 - 2 -76.0092869684 8.04D-03 3.73D-03 26.7 - 3 -76.0092945355 3.00D-05 1.57D-05 26.7 - 4 -76.0092945356 9.45D-08 5.67D-08 26.8 + 1 -76.0083012541 1.24D-01 5.48D-02 54.5 + 2 -76.0092869684 8.04D-03 3.73D-03 54.6 + 3 -76.0092945355 3.00D-05 1.57D-05 54.6 + 4 -76.0092945356 9.45D-08 5.67D-08 54.7 Final RHF results ------------------ - Total SCF energy = -76.009294535571 - One-electron energy = -123.534598305866 - Two-electron energy = 38.059149826959 - Nuclear repulsion energy = 9.466153943336 + Total SCF energy = -76.009294535568 + One-electron energy = -123.534598305366 + Two-electron energy = 38.059149826742 + Nuclear repulsion energy = 9.466153943056 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5544 - 2 -1.3560 - 3 -0.7243 - 4 -0.5739 - 5 -0.4996 - 6 0.2164 - 7 0.3114 - 8 1.0381 - 9 1.1358 - 10 1.1679 - 11 1.2008 - 12 1.3929 - 13 1.4329 - 14 2.0161 - 15 2.0261 + 1 -20.5544 + 2 -1.3560 + 3 -0.7243 + 4 -0.5739 + 5 -0.4996 + 6 0.2164 + 7 0.3114 + 8 1.0381 + 9 1.1358 + 10 1.1679 + 11 1.2008 + 12 1.3929 + 13 1.4329 + 14 2.0161 + 15 2.0261 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.355957D+00 - MO Center= 1.4D-02, -5.1D-14, -6.4D-02, r^2= 5.0D-01 + MO Center= 1.4D-02, -5.4D-14, -6.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475297 1 O s 6 0.426786 1 O s 1 -0.209098 1 O s Vector 3 Occ=2.000000D+00 E=-7.242972D-01 - MO Center= -1.6D-02, 2.0D-14, -9.7D-02, r^2= 7.5D-01 + MO Center= -1.6D-02, 1.3D-14, -9.7D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511939 1 O px 7 0.299942 1 O px 18 0.238036 3 H s 16 -0.230518 2 H s Vector 4 Occ=2.000000D+00 E=-5.739208D-01 - MO Center= -5.8D-03, 1.5D-13, 1.9D-01, r^2= 6.7D-01 + MO Center= -5.8D-03, 4.0D-14, 1.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.559596 1 O pz 9 0.404308 1 O pz 6 0.328366 1 O s 2 0.164467 1 O s Vector 5 Occ=2.000000D+00 E=-4.995835D-01 - MO Center= 2.4D-03, 1.3D-13, 9.3D-02, r^2= 6.0D-01 + MO Center= 2.4D-03, 1.9D-13, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638977 1 O py 8 0.512108 1 O py Vector 6 Occ=0.000000D+00 E= 2.163827D-01 - MO Center= -8.3D-02, -1.4D-13, -6.5D-01, r^2= 2.6D+00 + MO Center= -8.3D-02, 6.5D-14, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.476293 1 O s 17 -1.104078 2 H s @@ -50610,14 +51490,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.204797 1 O pz Vector 7 Occ=0.000000D+00 E= 3.113732D-01 - MO Center= 9.0D-02, 1.3D-15, -6.2D-01, r^2= 2.7D+00 + MO Center= 9.0D-02, -4.6D-15, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.521519 3 H s 17 -1.380492 2 H s 7 -0.847656 1 O px 3 -0.319262 1 O px Vector 8 Occ=0.000000D+00 E= 1.038143D+00 - MO Center= -1.2D-01, 3.8D-15, 2.2D-03, r^2= 1.4D+00 + MO Center= -1.2D-01, -1.3D-14, 2.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.918515 2 H s 7 0.774495 1 O px @@ -50625,7 +51505,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.337667 1 O dxz 19 0.277525 3 H s Vector 9 Occ=0.000000D+00 E= 1.135761D+00 - MO Center= -3.7D-02, -1.5D-13, 4.0D-01, r^2= 1.4D+00 + MO Center= -3.7D-02, -3.4D-13, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.544687 1 O s 2 -0.869625 1 O s @@ -50635,13 +51515,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.326049 3 H s 15 -0.317433 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.167914D+00 - MO Center= 1.4D-03, 2.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.4D-03, 1.6D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035747 1 O py 4 -0.963152 1 O py Vector 11 Occ=0.000000D+00 E= 1.200818D+00 - MO Center= 6.2D-02, -2.6D-13, -2.0D-01, r^2= 1.1D+00 + MO Center= 6.2D-02, -4.0D-14, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.840908 3 H s 16 0.681489 2 H s @@ -50651,7 +51531,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.179634 1 O pz Vector 12 Occ=0.000000D+00 E= 1.392912D+00 - MO Center= 2.7D-02, -5.9D-15, 1.9D-02, r^2= 1.4D+00 + MO Center= 2.7D-02, -4.9D-15, 1.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.524073 1 O px 3 -1.041810 1 O px @@ -50659,7 +51539,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.205301 3 H s Vector 13 Occ=0.000000D+00 E= 1.432934D+00 - MO Center= 4.4D-02, 8.4D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= 4.4D-02, 8.1D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.732771 1 O s 2 -1.471946 1 O s @@ -50669,14 +51549,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.304487 1 O dyy 16 -0.302595 2 H s Vector 14 Occ=0.000000D+00 E= 2.016148D+00 - MO Center= 9.1D-04, -3.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 9.1D-04, -5.8D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011238 1 O dzz 10 -0.562494 1 O dxx 13 -0.386654 1 O dyy 6 -0.243298 1 O s Vector 15 Occ=0.000000D+00 E= 2.026117D+00 - MO Center= -1.1D-04, -1.4D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.1D-04, -4.5D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729863 1 O dxy @@ -50684,13 +51564,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.025256456972 0.000000000000 -0.104588035729 - 0.000000000000 5.970576751606 0.000000000000 - -0.104588035729 0.000000000000 3.945320294634 + 2.025256457144 0.000000000000 -0.104588035978 + 0.000000000000 5.970576751985 0.000000000000 + -0.104588035978 0.000000000000 3.945320294841 Mulliken analysis of the total density -------------------------------------- @@ -50706,14 +51586,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.011596 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.858565 0.000000 0.017705 2 2 0 0 -3.077564 0.000000 3.914613 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.035076 0.000000 0.098587 2 0 2 0 -5.329667 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -50729,18 +51609,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8586428437 A.U. + Dipole moment 0.8586428438 A.U. DMX -0.0115955668 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8585645438 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8585645439 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8586428437 A.U. + Total dipole 0.8586428438 A.U. Dipole moment 2.1824689116 Debye(s) DMX -0.0294732137 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1822698916 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1824689116 DEBYE(S) @@ -50761,8 +51641,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -50776,7 +51656,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 28.6s + Forming initial guess at 55.1s Loading old vectors from job with title : @@ -50784,7 +51664,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 28.6s + Starting SCF solution at 55.1s @@ -50799,75 +51679,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0086047820 1.16D-01 5.14D-02 26.8 - 2 -76.0095027762 7.90D-03 3.78D-03 26.8 - 3 -76.0095104302 3.39D-05 1.79D-05 26.9 - 4 -76.0095104303 2.49D-08 9.87D-09 26.9 + 1 -76.0086047820 1.16D-01 5.14D-02 54.8 + 2 -76.0095027762 7.90D-03 3.78D-03 54.8 + 3 -76.0095104302 3.39D-05 1.79D-05 54.9 + 4 -76.0095104303 2.49D-08 9.87D-09 55.0 Final RHF results ------------------ - Total SCF energy = -76.009510430315 - One-electron energy = -122.930046890049 - Two-electron energy = 37.797190449000 - Nuclear repulsion energy = 9.123346010735 + Total SCF energy = -76.009510430312 + One-electron energy = -122.930046890553 + Two-electron energy = 37.797190449221 + Nuclear repulsion energy = 9.123346011021 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5612 - 2 -1.3374 - 3 -0.7047 - 4 -0.5675 - 5 -0.4970 - 6 0.2089 - 7 0.3023 - 8 1.0222 - 9 1.1276 - 10 1.1639 - 11 1.1681 - 12 1.3800 - 13 1.4301 - 14 2.0248 - 15 2.0347 + 1 -20.5612 + 2 -1.3374 + 3 -0.7047 + 4 -0.5675 + 5 -0.4970 + 6 0.2089 + 7 0.3023 + 8 1.0222 + 9 1.1276 + 10 1.1639 + 11 1.1681 + 12 1.3800 + 13 1.4301 + 14 2.0248 + 15 2.0347 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.337392D+00 - MO Center= 1.4D-02, -4.9D-14, -5.4D-02, r^2= 5.1D-01 + MO Center= 1.4D-02, -5.6D-14, -5.4D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476260 1 O s 6 0.442740 1 O s 1 -0.209993 1 O s Vector 3 Occ=2.000000D+00 E=-7.046560D-01 - MO Center= -1.4D-02, 2.0D-14, -1.0D-01, r^2= 7.8D-01 + MO Center= -1.4D-02, 1.3D-14, -1.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.505620 1 O px 7 0.306986 1 O px 18 0.234756 3 H s 16 -0.226018 2 H s Vector 4 Occ=2.000000D+00 E=-5.675195D-01 - MO Center= -7.7D-03, 1.5D-13, 1.7D-01, r^2= 7.0D-01 + MO Center= -7.7D-03, 3.3D-14, 1.7D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.555364 1 O pz 9 0.405035 1 O pz 6 0.321374 1 O s 2 0.162519 1 O s Vector 5 Occ=2.000000D+00 E=-4.970187D-01 - MO Center= 2.4D-03, 1.2D-13, 9.7D-02, r^2= 6.0D-01 + MO Center= 2.4D-03, 2.1D-13, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639694 1 O py 8 0.511411 1 O py Vector 6 Occ=0.000000D+00 E= 2.089324D-01 - MO Center= -9.0D-02, -1.2D-13, -6.4D-01, r^2= 2.6D+00 + MO Center= -9.0D-02, 6.2D-14, -6.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.396878 1 O s 17 -1.074525 2 H s @@ -50875,14 +51755,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.218846 1 O pz Vector 7 Occ=0.000000D+00 E= 3.023178D-01 - MO Center= 9.9D-02, 1.3D-15, -6.2D-01, r^2= 2.7D+00 + MO Center= 9.9D-02, -4.9D-15, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.449164 3 H s 17 -1.303344 2 H s 7 -0.831510 1 O px 3 -0.330496 1 O px Vector 8 Occ=0.000000D+00 E= 1.022174D+00 - MO Center= -1.6D-01, 4.7D-15, -7.1D-02, r^2= 1.4D+00 + MO Center= -1.6D-01, -1.2D-14, -7.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.935500 2 H s 18 -0.732466 3 H s @@ -50890,7 +51770,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.381755 3 H s 12 0.344436 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.127561D+00 - MO Center= -2.0D-02, -1.2D-13, 1.6D-02, r^2= 1.6D+00 + MO Center= -2.0D-02, -1.8D-13, 1.6D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.505555 1 O s 2 -0.874449 1 O s @@ -50900,7 +51780,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.295316 1 O dzz 5 -0.287326 1 O pz Vector 10 Occ=0.000000D+00 E= 1.163889D+00 - MO Center= 8.9D-02, 1.9D-12, 1.5D-01, r^2= 1.1D+00 + MO Center= 8.9D-02, -8.2D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.811362 1 O pz 6 -0.792536 1 O s @@ -50910,20 +51790,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.254255 3 H s Vector 11 Occ=0.000000D+00 E= 1.168092D+00 - MO Center= 1.5D-03, -1.9D-12, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.5D-03, 7.7D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036089 1 O py 4 -0.962695 1 O py Vector 12 Occ=0.000000D+00 E= 1.380010D+00 - MO Center= 3.1D-02, -5.4D-15, 6.4D-02, r^2= 1.4D+00 + MO Center= 3.1D-02, -4.8D-15, 6.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.538487 1 O px 3 -1.034991 1 O px 19 -0.924583 3 H s 17 0.865858 2 H s Vector 13 Occ=0.000000D+00 E= 1.430113D+00 - MO Center= 2.5D-02, 8.0D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= 2.5D-02, 8.2D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.548923 1 O s 2 -1.418122 1 O s @@ -50933,14 +51813,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.317759 2 H s 18 -0.298465 3 H s Vector 14 Occ=0.000000D+00 E= 2.024827D+00 - MO Center= 8.9D-04, -3.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 8.9D-04, -5.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011173 1 O dzz 10 -0.565798 1 O dxx 13 -0.383742 1 O dyy 6 -0.224721 1 O s Vector 15 Occ=0.000000D+00 E= 2.034722D+00 - MO Center= -1.6D-04, -1.4D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.6D-04, -5.2D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729644 1 O dxy @@ -50948,13 +51828,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.181210165297 0.000000000000 -0.108521264619 - 0.000000000000 6.427164312326 0.000000000000 - -0.108521264619 0.000000000000 4.245954147030 + 2.181210165126 0.000000000000 -0.108521264870 + 0.000000000000 6.427164311955 0.000000000000 + -0.108521264870 0.000000000000 4.245954146829 Mulliken analysis of the total density -------------------------------------- @@ -50970,10 +51850,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.010476 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.871092 0.000000 -0.017705 2 2 0 0 -3.025739 0.000000 4.212913 @@ -50993,19 +51873,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8711551521 A.U. DMX -0.0104757649 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8710921636 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8710921635 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8711551521 A.U. Dipole moment 2.2142722676 Debye(s) - DMX -0.0266269396 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2141121655 DMZEFC 0.0000000000 + DMX -0.0266269397 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2141121654 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2142722676 DEBYE(S) @@ -51025,8 +51905,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -51040,7 +51920,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 28.8s + Forming initial guess at 55.4s Loading old vectors from job with title : @@ -51048,7 +51928,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 28.8s + Starting SCF solution at 55.4s @@ -51063,75 +51943,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0041716170 1.08D-01 4.75D-02 27.0 - 2 -76.0049913902 7.75D-03 3.80D-03 27.0 - 3 -76.0049990654 3.87D-05 2.02D-05 27.0 - 4 -76.0049990655 3.16D-08 1.39D-08 27.1 + 1 -76.0041716170 1.08D-01 4.75D-02 55.1 + 2 -76.0049913902 7.75D-03 3.80D-03 55.1 + 3 -76.0049990654 3.87D-05 2.02D-05 55.2 + 4 -76.0049990655 3.16D-08 1.39D-08 55.3 Final RHF results ------------------ - Total SCF energy = -76.004999065508 - One-electron energy = -122.357981867448 - Two-electron energy = 37.548476747248 - Nuclear repulsion energy = 8.804506054692 + Total SCF energy = -76.004999065506 + One-electron energy = -122.357981867434 + Two-electron energy = 37.548476747247 + Nuclear repulsion energy = 8.804506054681 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5680 - 2 -1.3205 - 3 -0.6860 - 4 -0.5612 - 5 -0.4949 - 6 0.2009 - 7 0.2925 - 8 1.0067 - 9 1.1005 - 10 1.1494 - 11 1.1681 - 12 1.3707 - 13 1.4279 - 14 2.0332 - 15 2.0430 + 1 -20.5680 + 2 -1.3205 + 3 -0.6860 + 4 -0.5612 + 5 -0.4949 + 6 0.2009 + 7 0.2925 + 8 1.0067 + 9 1.1005 + 10 1.1494 + 11 1.1681 + 12 1.3707 + 13 1.4279 + 14 2.0332 + 15 2.0430 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.320512D+00 - MO Center= 1.3D-02, -4.8D-14, -4.3D-02, r^2= 5.1D-01 + MO Center= 1.3D-02, -5.8D-14, -4.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477564 1 O s 6 0.457020 1 O s 1 -0.211029 1 O s Vector 3 Occ=2.000000D+00 E=-6.859992D-01 - MO Center= -1.1D-02, 2.0D-14, -1.1D-01, r^2= 8.1D-01 + MO Center= -1.1D-02, 1.4D-14, -1.1D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499677 1 O px 7 0.313150 1 O px 18 0.231617 3 H s 16 -0.221553 2 H s Vector 4 Occ=2.000000D+00 E=-5.611753D-01 - MO Center= -1.0D-02, 1.6D-13, 1.5D-01, r^2= 7.2D-01 + MO Center= -1.0D-02, 2.6D-14, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551059 1 O pz 9 0.405299 1 O pz 6 0.313746 1 O s 2 0.160491 1 O s Vector 5 Occ=2.000000D+00 E=-4.948715D-01 - MO Center= 2.3D-03, 1.0D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 2.3D-03, 2.3D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640691 1 O py 8 0.510406 1 O py Vector 6 Occ=0.000000D+00 E= 2.008735D-01 - MO Center= -9.7D-02, -1.1D-13, -6.4D-01, r^2= 2.6D+00 + MO Center= -9.7D-02, 5.9D-14, -6.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.318869 1 O s 17 -1.044310 2 H s @@ -51139,14 +52019,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.232732 1 O pz Vector 7 Occ=0.000000D+00 E= 2.925338D-01 - MO Center= 1.1D-01, 1.2D-15, -6.1D-01, r^2= 2.7D+00 + MO Center= 1.1D-01, -5.1D-15, -6.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.380465 3 H s 17 -1.230742 2 H s 7 -0.814833 1 O px 3 -0.341324 1 O px Vector 8 Occ=0.000000D+00 E= 1.006710D+00 - MO Center= -2.0D-01, 5.8D-15, -1.4D-01, r^2= 1.5D+00 + MO Center= -2.0D-01, -1.1D-14, -1.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.950926 2 H s 18 -0.713650 3 H s @@ -51154,7 +52034,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.464325 3 H s 12 0.347338 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.100502D+00 - MO Center= 8.6D-02, 3.6D-15, -4.0D-01, r^2= 1.4D+00 + MO Center= 8.6D-02, 5.5D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.064687 1 O s 18 0.935604 3 H s @@ -51164,7 +52044,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.192028 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.149417D+00 - MO Center= 3.3D-02, 7.9D-14, 5.5D-01, r^2= 9.7D-01 + MO Center= 3.3D-02, -8.9D-13, 5.5D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.484963 1 O s 5 -0.831770 1 O pz @@ -51174,20 +52054,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.157517 2 H s Vector 11 Occ=0.000000D+00 E= 1.168131D+00 - MO Center= 1.5D-03, -2.2D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.5D-03, 5.8D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036593 1 O py 4 -0.962044 1 O py Vector 12 Occ=0.000000D+00 E= 1.370668D+00 - MO Center= 3.0D-02, -4.8D-15, 1.1D-01, r^2= 1.4D+00 + MO Center= 3.0D-02, -5.1D-15, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.538218 1 O px 3 -1.025748 1 O px 19 -0.853182 3 H s 17 0.787361 2 H s Vector 13 Occ=0.000000D+00 E= 1.427885D+00 - MO Center= 1.6D-02, 7.5D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= 1.6D-02, 8.2D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.368088 1 O s 2 -1.365932 1 O s @@ -51197,14 +52077,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.329243 2 H s 18 -0.313572 3 H s Vector 14 Occ=0.000000D+00 E= 2.033173D+00 - MO Center= 8.7D-04, -3.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 8.7D-04, -5.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010690 1 O dzz 10 -0.569298 1 O dxx 13 -0.381299 1 O dyy 6 -0.206128 1 O s Vector 15 Occ=0.000000D+00 E= 2.042966D+00 - MO Center= -1.9D-04, -1.4D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.9D-04, -4.9D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729457 1 O dxy @@ -51212,13 +52092,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.342949716107 0.000000000000 -0.112454492024 - 0.000000000000 6.900578856037 0.000000000000 - -0.112454492024 0.000000000000 4.557629139930 + 2.342949715989 0.000000000000 -0.112454492285 + 0.000000000000 6.900578856090 0.000000000000 + -0.112454492285 0.000000000000 4.557629140101 Mulliken analysis of the total density -------------------------------------- @@ -51234,10 +52114,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.009315 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.881892 0.000000 -0.053116 2 2 0 0 -2.972907 0.000000 4.522168 @@ -51257,18 +52137,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8819416474 A.U. DMX -0.0093148993 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8818924549 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8819416474 A.U. Dipole moment 2.2416890111 Debye(s) DMX -0.0236762913 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2415639754 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2416890111 DEBYE(S) @@ -51289,8 +52169,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -51304,7 +52184,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 28.9s + Forming initial guess at 55.6s Loading old vectors from job with title : @@ -51312,7 +52192,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 28.9s + Starting SCF solution at 55.6s @@ -51327,62 +52207,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9960346815 1.01D-01 4.39D-02 27.1 - 2 -75.9967844036 7.58D-03 3.84D-03 27.1 - 3 -75.9967921447 4.31D-05 2.18D-05 27.2 - 4 -75.9967921449 3.80D-08 1.72D-08 27.2 + 1 -75.9960346815 1.01D-01 4.39D-02 55.4 + 2 -75.9967844036 7.58D-03 3.84D-03 55.4 + 3 -75.9967921447 4.31D-05 2.18D-05 55.5 + 4 -75.9967921449 3.80D-08 1.72D-08 55.6 Final RHF results ------------------ - Total SCF energy = -75.996792144906 - One-electron energy = -121.815863998817 - Two-electron energy = 37.311867155085 - Nuclear repulsion energy = 8.507204698826 + Total SCF energy = -75.996792144894 + One-electron energy = -121.815863998336 + Two-electron energy = 37.311867154883 + Nuclear repulsion energy = 8.507204698558 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5745 - 2 -1.3052 - 3 -0.6683 - 4 -0.5549 - 5 -0.4931 - 6 0.1923 - 7 0.2821 - 8 0.9922 - 9 1.0670 - 10 1.1450 - 11 1.1681 - 12 1.3642 - 13 1.4260 - 14 2.0411 - 15 2.0508 + 1 -20.5745 + 2 -1.3052 + 3 -0.6683 + 4 -0.5549 + 5 -0.4931 + 6 0.1923 + 7 0.2821 + 8 0.9922 + 9 1.0670 + 10 1.1450 + 11 1.1681 + 12 1.3642 + 13 1.4260 + 14 2.0411 + 15 2.0508 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.305240D+00 - MO Center= 1.2D-02, -4.7D-14, -3.1D-02, r^2= 5.2D-01 + MO Center= 1.2D-02, -6.0D-14, -3.1D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479208 1 O s 6 0.469714 1 O s 1 -0.212165 1 O s Vector 3 Occ=2.000000D+00 E=-6.683046D-01 - MO Center= -8.0D-03, 1.9D-14, -1.1D-01, r^2= 8.5D-01 + MO Center= -8.0D-03, 1.4D-14, -1.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494092 1 O px 7 0.318534 1 O px 18 0.228592 3 H s 16 -0.217101 2 H s Vector 4 Occ=2.000000D+00 E=-5.548875D-01 - MO Center= -1.3D-02, 1.6D-13, 1.3D-01, r^2= 7.5D-01 + MO Center= -1.3D-02, 1.9D-14, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.546689 1 O pz 9 0.405165 1 O pz @@ -51390,13 +52270,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.152089 2 H s Vector 5 Occ=2.000000D+00 E=-4.931285D-01 - MO Center= 2.3D-03, 8.9D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 2.3D-03, 2.5D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641926 1 O py 8 0.509137 1 O py Vector 6 Occ=0.000000D+00 E= 1.922629D-01 - MO Center= -1.0D-01, -1.0D-13, -6.3D-01, r^2= 2.5D+00 + MO Center= -1.0D-01, 5.5D-14, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.242631 1 O s 17 -1.013618 2 H s @@ -51404,14 +52284,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.246332 1 O pz Vector 7 Occ=0.000000D+00 E= 2.820945D-01 - MO Center= 1.1D-01, 1.2D-15, -6.0D-01, r^2= 2.6D+00 + MO Center= 1.1D-01, -5.3D-15, -6.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.315135 3 H s 17 -1.162539 2 H s 7 -0.797651 1 O px 3 -0.351627 1 O px Vector 8 Occ=0.000000D+00 E= 9.922276D-01 - MO Center= -2.5D-01, 7.1D-15, -2.1D-01, r^2= 1.6D+00 + MO Center= -2.5D-01, -9.6D-15, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.966826 2 H s 17 -0.787384 2 H s @@ -51420,7 +52300,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.173196 1 O px 6 0.151992 1 O s Vector 9 Occ=0.000000D+00 E= 1.067043D+00 - MO Center= 1.7D-01, 1.8D-14, -4.9D-01, r^2= 1.4D+00 + MO Center= 1.7D-01, 7.9D-14, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.969678 3 H s 6 0.867982 1 O s @@ -51429,7 +52309,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.267492 1 O dyy 5 0.253589 1 O pz Vector 10 Occ=0.000000D+00 E= 1.145045D+00 - MO Center= 6.8D-03, -6.1D-14, 6.1D-01, r^2= 9.9D-01 + MO Center= 6.8D-03, -1.0D-12, 6.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.730108 1 O s 2 -0.850644 1 O s @@ -51438,20 +52318,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.284385 1 O dyy 17 -0.150046 2 H s Vector 11 Occ=0.000000D+00 E= 1.168055D+00 - MO Center= 1.6D-03, -9.4D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.6D-03, 6.8D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037232 1 O py 4 -0.961228 1 O py Vector 12 Occ=0.000000D+00 E= 1.364159D+00 - MO Center= 2.7D-02, -5.1D-15, 1.4D-01, r^2= 1.3D+00 + MO Center= 2.7D-02, -5.2D-15, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.527439 1 O px 3 -1.015826 1 O px 19 -0.778487 3 H s 17 0.712653 2 H s Vector 13 Occ=0.000000D+00 E= 1.426001D+00 - MO Center= 1.0D-02, 7.1D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= 1.0D-02, 8.1D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.192709 1 O s 2 -1.315311 1 O s @@ -51461,14 +52341,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.338168 2 H s 18 -0.323894 3 H s Vector 14 Occ=0.000000D+00 E= 2.041078D+00 - MO Center= 8.6D-04, -2.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 8.6D-04, -5.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009878 1 O dzz 10 -0.573125 1 O dxx 13 -0.378973 1 O dyy 6 -0.188153 1 O s Vector 15 Occ=0.000000D+00 E= 2.050762D+00 - MO Center= -2.0D-04, -1.4D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.0D-04, -5.4D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729303 1 O dxy @@ -51480,9 +52360,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.510475109404 0.000000000000 -0.116387717941 - 0.000000000000 7.390820382737 0.000000000000 - -0.116387717941 0.000000000000 4.880345273333 + 2.510475109342 0.000000000000 -0.116387718214 + 0.000000000000 7.390820383245 0.000000000000 + -0.116387718214 0.000000000000 4.880345273904 Mulliken analysis of the total density -------------------------------------- @@ -51498,10 +52378,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.008126 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.890950 0.000000 -0.088527 2 2 0 0 -2.919556 0.000000 4.842379 @@ -51525,15 +52405,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8909868420 A.U. DMX -0.0081262700 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8909497833 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8909868420 A.U. Dipole moment 2.2646797764 Debye(s) - DMX -0.0206550742 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2645855819 DMZEFC 0.0000000000 + DMX -0.0206550743 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2645855818 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2646797764 DEBYE(S) @@ -51553,8 +52433,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -51568,7 +52448,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 29.1s + Forming initial guess at 55.9s Loading old vectors from job with title : @@ -51576,7 +52456,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 29.1s + Starting SCF solution at 55.9s @@ -51591,62 +52471,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9850233863 9.49D-02 4.19D-02 27.2 - 2 -75.9857101574 7.42D-03 3.83D-03 27.3 - 3 -75.9857178617 4.82D-05 2.39D-05 27.3 - 4 -75.9857178619 5.06D-08 2.16D-08 27.4 + 1 -75.9850233863 9.49D-02 4.19D-02 55.7 + 2 -75.9857101574 7.42D-03 3.83D-03 55.7 + 3 -75.9857178617 4.82D-05 2.39D-05 55.8 + 4 -75.9857178620 5.06D-08 2.16D-08 55.9 Final RHF results ------------------ - Total SCF energy = -75.985717861948 - One-electron energy = -121.301402648684 - Two-electron energy = 37.086354552150 - Nuclear repulsion energy = 8.229330234586 + Total SCF energy = -75.985717861954 + One-electron energy = -121.301402649064 + Two-electron energy = 37.086354552331 + Nuclear repulsion energy = 8.229330234779 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5809 - 2 -1.2915 - 3 -0.6515 - 4 -0.5487 - 5 -0.4918 - 6 0.1832 - 7 0.2711 - 8 0.9791 - 9 1.0359 - 10 1.1421 - 11 1.1679 - 12 1.3599 - 13 1.4243 - 14 2.0485 - 15 2.0581 + 1 -20.5809 + 2 -1.2915 + 3 -0.6515 + 4 -0.5487 + 5 -0.4918 + 6 0.1832 + 7 0.2711 + 8 0.9791 + 9 1.0359 + 10 1.1421 + 11 1.1679 + 12 1.3599 + 13 1.4243 + 14 2.0485 + 15 2.0581 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.291488D+00 - MO Center= 1.2D-02, -4.5D-14, -2.0D-02, r^2= 5.2D-01 + MO Center= 1.2D-02, -6.2D-14, -2.0D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481173 1 O s 6 0.480919 1 O s 1 -0.213366 1 O s Vector 3 Occ=2.000000D+00 E=-6.515439D-01 - MO Center= -4.6D-03, 1.9D-14, -1.2D-01, r^2= 8.9D-01 + MO Center= -4.6D-03, 1.4D-14, -1.2D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488847 1 O px 7 0.323222 1 O px 18 0.225662 3 H s 16 -0.212646 2 H s Vector 4 Occ=2.000000D+00 E=-5.486552D-01 - MO Center= -1.6D-02, 1.6D-13, 1.1D-01, r^2= 7.8D-01 + MO Center= -1.6D-02, 1.2D-14, 1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.542267 1 O pz 9 0.404687 1 O pz @@ -51654,13 +52534,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.154308 2 H s Vector 5 Occ=2.000000D+00 E=-4.917724D-01 - MO Center= 2.3D-03, 7.3D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 2.3D-03, 2.7D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643359 1 O py 8 0.507646 1 O py Vector 6 Occ=0.000000D+00 E= 1.831708D-01 - MO Center= -1.1D-01, -9.2D-14, -6.2D-01, r^2= 2.5D+00 + MO Center= -1.1D-01, 5.2D-14, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.168514 1 O s 17 -0.982672 2 H s @@ -51668,14 +52548,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.259528 1 O pz Vector 7 Occ=0.000000D+00 E= 2.710822D-01 - MO Center= 1.2D-01, 1.2D-15, -5.9D-01, r^2= 2.6D+00 + MO Center= 1.2D-01, -5.4D-15, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.252990 3 H s 17 -1.098628 2 H s 7 -0.780029 1 O px 3 -0.361311 1 O px Vector 8 Occ=0.000000D+00 E= 9.790673D-01 - MO Center= -3.1D-01, 8.4D-15, -2.8D-01, r^2= 1.7D+00 + MO Center= -3.1D-01, -8.4D-15, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.985831 2 H s 17 -0.875125 2 H s @@ -51684,7 +52564,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.195164 1 O px 6 0.177517 1 O s Vector 9 Occ=0.000000D+00 E= 1.035871D+00 - MO Center= 2.4D-01, 1.2D-14, -5.2D-01, r^2= 1.4D+00 + MO Center= 2.4D-01, 7.7D-14, -5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.986305 3 H s 6 0.803320 1 O s @@ -51693,7 +52573,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.295198 1 O pz 13 -0.237901 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.142068D+00 - MO Center= -1.8D-03, -1.0D-13, 6.2D-01, r^2= 1.0D+00 + MO Center= -1.8D-03, -1.1D-12, 6.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.861732 1 O s 2 -0.923547 1 O s @@ -51703,20 +52583,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.184492 3 H s Vector 11 Occ=0.000000D+00 E= 1.167882D+00 - MO Center= 1.6D-03, -4.7D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.6D-03, 7.8D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037983 1 O py 4 -0.960274 1 O py Vector 12 Occ=0.000000D+00 E= 1.359852D+00 - MO Center= 2.4D-02, -4.8D-15, 1.8D-01, r^2= 1.3D+00 + MO Center= 2.4D-02, -5.3D-15, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.509291 1 O px 3 -1.006116 1 O px 19 -0.704641 3 H s 17 0.641775 2 H s Vector 13 Occ=0.000000D+00 E= 1.424251D+00 - MO Center= 6.9D-03, 6.6D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 6.9D-03, 8.0D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.023845 1 O s 2 -1.266293 1 O s @@ -51726,14 +52606,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.345226 2 H s 18 -0.331401 3 H s Vector 14 Occ=0.000000D+00 E= 2.048467D+00 - MO Center= 8.5D-04, -2.9D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 8.5D-04, -5.4D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008801 1 O dzz 10 -0.577365 1 O dxx 13 -0.376505 1 O dyy 6 -0.171175 1 O s Vector 15 Occ=0.000000D+00 E= 2.058051D+00 - MO Center= -1.8D-04, -1.4D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.8D-04, -5.6D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729180 1 O dxy @@ -51741,13 +52621,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.683786345186 0.000000000000 -0.120320942372 - 0.000000000000 7.897888892427 0.000000000000 - -0.120320942372 0.000000000000 5.214102547241 + 2.683786344735 0.000000000000 -0.120320942646 + 0.000000000000 7.897888892105 0.000000000000 + -0.120320942646 0.000000000000 5.214102547370 Mulliken analysis of the total density -------------------------------------- @@ -51763,10 +52643,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.006923 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.898282 0.000000 -0.123938 2 2 0 0 -2.866096 0.000000 5.173545 @@ -51786,21 +52666,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8983084011 A.U. DMX -0.0069226010 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8982817270 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8983084011 A.U. - Dipole moment 2.2832894640 Debye(s) + Dipole moment 2.2832894639 Debye(s) DMX -0.0175956296 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2832216648 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2832216646 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2832894640 DEBYE(S) + Total dipole 2.2832894639 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -51818,8 +52698,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -51833,7 +52713,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 29.2s + Forming initial guess at 56.2s Loading old vectors from job with title : @@ -51841,7 +52721,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 29.2s + Starting SCF solution at 56.2s @@ -51856,62 +52736,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9718049005 8.91D-02 3.99D-02 27.4 - 2 -75.9724345800 7.26D-03 3.81D-03 27.4 - 3 -75.9724422636 5.37D-05 2.57D-05 27.4 - 4 -75.9724422639 6.32D-08 2.59D-08 27.5 + 1 -75.9718049005 8.91D-02 3.99D-02 55.9 + 2 -75.9724345800 7.26D-03 3.81D-03 56.0 + 3 -75.9724422636 5.37D-05 2.57D-05 56.1 + 4 -75.9724422639 6.32D-08 2.59D-08 56.2 Final RHF results ------------------ - Total SCF energy = -75.972442263879 - One-electron energy = -120.812539866250 - Two-electron energy = 36.871059272309 - Nuclear repulsion energy = 7.969038330062 + Total SCF energy = -75.972442263872 + One-electron energy = -120.812539866186 + Two-electron energy = 36.871059272298 + Nuclear repulsion energy = 7.969038330016 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5871 - 2 -1.2792 - 3 -0.6357 - 4 -0.5425 - 5 -0.4908 - 6 0.1737 - 7 0.2596 - 8 0.9674 - 9 1.0083 - 10 1.1391 - 11 1.1676 - 12 1.3572 - 13 1.4224 - 14 2.0553 - 15 2.0648 + 1 -20.5871 + 2 -1.2792 + 3 -0.6357 + 4 -0.5425 + 5 -0.4908 + 6 0.1737 + 7 0.2596 + 8 0.9674 + 9 1.0083 + 10 1.1391 + 11 1.1676 + 12 1.3572 + 13 1.4224 + 14 2.0553 + 15 2.0648 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.279167D+00 - MO Center= 1.1D-02, -4.3D-14, -8.9D-03, r^2= 5.3D-01 + MO Center= 1.1D-02, -6.4D-14, -8.9D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.490732 1 O s 2 0.483427 1 O s 1 -0.214601 1 O s Vector 3 Occ=2.000000D+00 E=-6.356844D-01 - MO Center= -7.6D-04, 1.9D-14, -1.2D-01, r^2= 9.2D-01 + MO Center= -7.6D-04, 1.4D-14, -1.2D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483926 1 O px 7 0.327284 1 O px 18 0.222816 3 H s 16 -0.208180 2 H s Vector 4 Occ=2.000000D+00 E=-5.424780D-01 - MO Center= -1.9D-02, 1.7D-13, 9.5D-02, r^2= 8.2D-01 + MO Center= -1.9D-02, 3.9D-15, 9.5D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537809 1 O pz 9 0.403912 1 O pz @@ -51919,13 +52799,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.153792 1 O s Vector 5 Occ=2.000000D+00 E=-4.907813D-01 - MO Center= 2.2D-03, 5.6D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 2.2D-03, 2.9D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644952 1 O py 8 0.505974 1 O py Vector 6 Occ=0.000000D+00 E= 1.736769D-01 - MO Center= -1.1D-01, -8.2D-14, -6.2D-01, r^2= 2.5D+00 + MO Center= -1.1D-01, 4.8D-14, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.096837 1 O s 17 -0.951719 2 H s @@ -51933,14 +52813,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.272224 1 O pz Vector 7 Occ=0.000000D+00 E= 2.595851D-01 - MO Center= 1.3D-01, 1.2D-15, -5.9D-01, r^2= 2.6D+00 + MO Center= 1.3D-01, -5.6D-15, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.193927 3 H s 17 -1.038921 2 H s 7 -0.762067 1 O px 3 -0.370311 1 O px Vector 8 Occ=0.000000D+00 E= 9.674266D-01 - MO Center= -4.0D-01, 1.0D-14, -3.5D-01, r^2= 1.7D+00 + MO Center= -4.0D-01, -7.3D-15, -3.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.012064 2 H s 17 -0.957888 2 H s @@ -51949,7 +52829,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.211232 1 O px Vector 9 Occ=0.000000D+00 E= 1.008323D+00 - MO Center= 3.4D-01, 3.2D-15, -5.4D-01, r^2= 1.5D+00 + MO Center= 3.4D-01, 7.3D-14, -5.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.008855 3 H s 19 -0.855311 3 H s @@ -51958,7 +52838,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.308354 1 O pz 13 -0.217381 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.139082D+00 - MO Center= -5.0D-03, -1.1D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= -5.0D-03, -1.2D-12, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.955080 1 O s 2 -0.974376 1 O s @@ -51968,13 +52848,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.216798 3 H s Vector 11 Occ=0.000000D+00 E= 1.167626D+00 - MO Center= 1.7D-03, -2.4D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.7D-03, 8.4D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038825 1 O py 4 -0.959207 1 O py Vector 12 Occ=0.000000D+00 E= 1.357219D+00 - MO Center= 2.0D-02, -4.5D-15, 2.0D-01, r^2= 1.3D+00 + MO Center= 2.0D-02, -5.7D-15, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.486190 1 O px 3 -0.997087 1 O px @@ -51982,7 +52862,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.160609 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.422433D+00 - MO Center= 4.6D-03, 6.1D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 4.6D-03, 7.9D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.862092 1 O s 2 -1.218971 1 O s @@ -51992,14 +52872,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.350822 2 H s 18 -0.337106 3 H s Vector 14 Occ=0.000000D+00 E= 2.055295D+00 - MO Center= 8.4D-04, -2.8D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 8.4D-04, -5.4D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007504 1 O dzz 10 -0.582077 1 O dxx 13 -0.373691 1 O dyy 6 -0.155396 1 O s Vector 15 Occ=0.000000D+00 E= 2.064796D+00 - MO Center= -1.5D-04, -1.5D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.5D-04, -5.3D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729083 1 O dxy @@ -52011,9 +52891,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.862883423455 0.000000000000 -0.124254165316 - 0.000000000000 8.421784385107 0.000000000000 - -0.124254165316 0.000000000000 5.558900961652 + 2.862883423053 0.000000000000 -0.124254165601 + 0.000000000000 8.421784385258 0.000000000000 + -0.124254165601 0.000000000000 5.558900962205 Mulliken analysis of the total density -------------------------------------- @@ -52029,10 +52909,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.005717 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.903936 0.000000 -0.159349 2 2 0 0 -2.812859 0.000000 5.515666 @@ -52056,17 +52936,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.9039543361 A.U. DMX -0.0057165306 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9039362605 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9039543361 A.U. - Dipole moment 2.2976401078 Debye(s) + Dipole moment 2.2976401077 Debye(s) DMX -0.0145300812 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2975941639 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2975941637 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2976401078 DEBYE(S) + Total dipole 2.2976401077 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -52084,8 +52964,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -52099,7 +52979,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 29.4s + Forming initial guess at 56.5s Loading old vectors from job with title : @@ -52107,7 +52987,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 29.4s + Starting SCF solution at 56.5s @@ -52122,55 +53002,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9569166926 8.38D-02 3.79D-02 27.5 - 2 -75.9575011939 2.45D-03 9.13D-04 27.6 - 3 -75.9575018445 3.69D-06 1.60D-06 27.6 - 4 -75.9575018445 8.91D-08 3.86D-08 27.6 + 1 -75.9569166926 8.38D-02 3.79D-02 56.2 + 2 -75.9575011939 2.45D-03 9.13D-04 56.3 + 3 -75.9575018444 3.69D-06 1.60D-06 56.4 + 4 -75.9575018444 8.91D-08 3.86D-08 56.5 Final RHF results ------------------ - Total SCF energy = -75.957501844470 - One-electron energy = -120.347432377400 - Two-electron energy = 36.665219531207 - Nuclear repulsion energy = 7.724711001723 + Total SCF energy = -75.957501844450 + One-electron energy = -120.347432376941 + Two-electron energy = 36.665219531024 + Nuclear repulsion energy = 7.724711001467 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5931 - 2 -1.2682 - 3 -0.6207 - 4 -0.5364 - 5 -0.4901 - 6 0.1639 - 7 0.2477 - 8 0.9573 - 9 0.9846 - 10 1.1358 - 11 1.1673 - 12 1.3558 - 13 1.4204 - 14 2.0615 - 15 2.0710 + 1 -20.5931 + 2 -1.2682 + 3 -0.6207 + 4 -0.5364 + 5 -0.4901 + 6 0.1639 + 7 0.2477 + 8 0.9573 + 9 0.9846 + 10 1.1358 + 11 1.1673 + 12 1.3558 + 13 1.4204 + 14 2.0615 + 15 2.0710 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.268180D+00 - MO Center= 1.0D-02, -4.1D-14, 2.3D-03, r^2= 5.3D-01 + MO Center= 1.0D-02, -5.6D-15, 2.3D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.499257 1 O s 2 0.485930 1 O s 1 -0.215842 1 O s Vector 3 Occ=2.000000D+00 E=-6.206899D-01 - MO Center= 3.6D-03, 1.8D-14, -1.3D-01, r^2= 9.6D-01 + MO Center= 3.6D-03, 1.5D-14, -1.3D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.479315 1 O px 7 0.330787 1 O px @@ -52178,7 +53058,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.159763 3 H s 17 -0.155078 2 H s Vector 4 Occ=2.000000D+00 E=-5.363564D-01 - MO Center= -2.3D-02, 1.7D-13, 7.6D-02, r^2= 8.5D-01 + MO Center= -2.3D-02, -5.8D-14, 7.6D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.533333 1 O pz 9 0.402881 1 O pz @@ -52186,13 +53066,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.151328 1 O s Vector 5 Occ=2.000000D+00 E=-4.901300D-01 - MO Center= 2.2D-03, 3.9D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= 2.2D-03, 3.1D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646670 1 O py 8 0.504158 1 O py Vector 6 Occ=0.000000D+00 E= 1.638674D-01 - MO Center= -1.2D-01, -7.3D-14, -6.1D-01, r^2= 2.5D+00 + MO Center= -1.2D-01, 6.4D-14, -6.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027875 1 O s 17 -0.921015 2 H s @@ -52200,14 +53080,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.284339 1 O pz Vector 7 Occ=0.000000D+00 E= 2.476955D-01 - MO Center= 1.3D-01, 1.1D-15, -5.8D-01, r^2= 2.6D+00 + MO Center= 1.3D-01, -3.2D-15, -5.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.137895 3 H s 17 -0.983322 2 H s 7 -0.743888 1 O px 3 -0.378588 1 O px Vector 8 Occ=0.000000D+00 E= 9.573333D-01 - MO Center= -5.3D-01, 1.3D-14, -4.2D-01, r^2= 1.7D+00 + MO Center= -5.3D-01, -5.0D-15, -4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.053221 2 H s 17 -1.044092 2 H s @@ -52216,7 +53096,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.220445 1 O px Vector 9 Occ=0.000000D+00 E= 9.846102D-01 - MO Center= 4.8D-01, -5.2D-15, -5.5D-01, r^2= 1.4D+00 + MO Center= 4.8D-01, 5.4D-14, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.047740 3 H s 19 -0.939305 3 H s @@ -52225,7 +53105,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.306844 1 O pz 13 -0.199802 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.135832D+00 - MO Center= -5.9D-03, -1.2D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= -5.9D-03, -7.9D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.027361 1 O s 2 -1.014498 1 O s @@ -52235,13 +53115,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.237532 3 H s Vector 11 Occ=0.000000D+00 E= 1.167302D+00 - MO Center= 1.7D-03, -8.2D-15, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.7D-03, 7.0D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039736 1 O py 4 -0.958051 1 O py Vector 12 Occ=0.000000D+00 E= 1.355826D+00 - MO Center= 1.7D-02, -4.3D-15, 2.3D-01, r^2= 1.2D+00 + MO Center= 1.7D-02, -2.3D-15, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.459946 1 O px 3 -0.988963 1 O px @@ -52249,7 +53129,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.190965 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.420357D+00 - MO Center= 2.9D-03, 5.7D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= 2.9D-03, 6.2D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.707726 1 O s 2 -1.173407 1 O s @@ -52259,14 +53139,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.355164 2 H s 18 -0.341585 3 H s Vector 14 Occ=0.000000D+00 E= 2.061539D+00 - MO Center= 8.3D-04, -2.8D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 8.3D-04, -5.2D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006013 1 O dzz 10 -0.587316 1 O dxx 13 -0.370367 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.070979D+00 - MO Center= -1.0D-04, -1.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.0D-04, -1.1D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729011 1 O dxy @@ -52274,13 +53154,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.047766344209 0.000000000000 -0.128187386773 - 0.000000000000 8.962506860777 0.000000000000 - -0.128187386773 0.000000000000 5.914740516568 + 3.047766343862 0.000000000000 -0.128187387070 + 0.000000000000 8.962506861432 0.000000000000 + -0.128187387070 0.000000000000 5.914740517570 Mulliken analysis of the total density -------------------------------------- @@ -52306,7 +53186,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.037008 0.000000 0.121350 2 0 2 0 -5.637421 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.448879 0.000000 2.728017 NWChem Property Module @@ -52319,21 +53199,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9079996577 A.U. DMX -0.0045209357 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9079884028 DMZEFC 0.0000000000 + DMZ -0.9079884027 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9079996577 A.U. - Dipole moment 2.3079223674 Debye(s) + Dipole moment 2.3079223673 Debye(s) DMX -0.0114911592 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3078937600 DMZEFC 0.0000000000 + DMZ -2.3078937598 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3079223674 DEBYE(S) + Total dipole 2.3079223673 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -52351,8 +53231,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -52366,7 +53246,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 29.6s + Forming initial guess at 56.8s Loading old vectors from job with title : @@ -52374,7 +53254,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 29.6s + Starting SCF solution at 56.8s @@ -52389,55 +53269,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9407920692 7.89D-02 3.61D-02 27.7 - 2 -75.9413284529 2.20D-03 8.53D-04 27.7 - 3 -75.9413291055 3.39D-06 1.39D-06 27.7 - 4 -75.9413291055 7.44D-08 3.33D-08 27.8 + 1 -75.9407920692 7.89D-02 3.61D-02 56.5 + 2 -75.9413284529 2.20D-03 8.53D-04 56.6 + 3 -75.9413291055 3.39D-06 1.39D-06 56.7 + 4 -75.9413291055 7.44D-08 3.33D-08 56.7 Final RHF results ------------------ - Total SCF energy = -75.941329105533 - One-electron energy = -119.904431623152 - Two-electron energy = 36.468179600099 - Nuclear repulsion energy = 7.494922917520 + Total SCF energy = -75.941329105539 + One-electron energy = -119.904431623438 + Two-electron energy = 36.468179600251 + Nuclear repulsion energy = 7.494922917648 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5990 - 2 -1.2584 - 3 -0.6065 - 4 -0.5303 - 5 -0.4898 - 6 0.1538 - 7 0.2355 - 8 0.9485 - 9 0.9650 - 10 1.1323 - 11 1.1669 - 12 1.3553 - 13 1.4178 - 14 2.0672 - 15 2.0766 + 1 -20.5990 + 2 -1.2584 + 3 -0.6065 + 4 -0.5303 + 5 -0.4898 + 6 0.1538 + 7 0.2355 + 8 0.9485 + 9 0.9650 + 10 1.1323 + 11 1.1669 + 12 1.3553 + 13 1.4178 + 14 2.0672 + 15 2.0766 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.258428D+00 - MO Center= 9.9D-03, -3.9D-14, 1.3D-02, r^2= 5.3D-01 + MO Center= 9.9D-03, -8.0D-15, 1.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.506595 1 O s 2 0.488640 1 O s 1 -0.217069 1 O s Vector 3 Occ=2.000000D+00 E=-6.065216D-01 - MO Center= 8.4D-03, 1.8D-14, -1.4D-01, r^2= 1.0D+00 + MO Center= 8.4D-03, 1.5D-14, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.475001 1 O px 7 0.333786 1 O px @@ -52445,7 +53325,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.169883 3 H s 17 -0.162892 2 H s Vector 4 Occ=2.000000D+00 E=-5.302913D-01 - MO Center= -2.8D-02, 1.8D-13, 5.6D-02, r^2= 8.9D-01 + MO Center= -2.8D-02, -6.6D-14, 5.6D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.528858 1 O pz 9 0.401631 1 O pz @@ -52453,13 +53333,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.155585 2 H s Vector 5 Occ=2.000000D+00 E=-4.897899D-01 - MO Center= 2.2D-03, 1.9D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.2D-03, 5.4D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648483 1 O py 8 0.502230 1 O py Vector 6 Occ=0.000000D+00 E= 1.538304D-01 - MO Center= -1.2D-01, -6.4D-14, -6.0D-01, r^2= 2.5D+00 + MO Center= -1.2D-01, 5.7D-14, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.961849 1 O s 17 -0.890810 2 H s @@ -52467,14 +53347,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.295814 1 O pz Vector 7 Occ=0.000000D+00 E= 2.355069D-01 - MO Center= 1.3D-01, 1.1D-15, -5.7D-01, r^2= 2.5D+00 + MO Center= 1.3D-01, -3.1D-15, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.084874 3 H s 17 -0.931718 2 H s 7 -0.725625 1 O px 3 -0.386123 1 O px Vector 8 Occ=0.000000D+00 E= 9.484732D-01 - MO Center= -7.6D-01, 1.8D-14, -4.9D-01, r^2= 1.5D+00 + MO Center= -7.6D-01, -1.7D-15, -4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.143792 2 H s 16 -1.120995 2 H s @@ -52484,7 +53364,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.152966 1 O pz Vector 9 Occ=0.000000D+00 E= 9.649575D-01 - MO Center= 7.1D-01, -1.5D-14, -5.6D-01, r^2= 1.3D+00 + MO Center= 7.1D-01, 4.8D-14, -5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.116766 3 H s 19 -1.057511 3 H s @@ -52494,7 +53374,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.166767 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.132284D+00 - MO Center= -5.8D-03, -1.2D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= -5.8D-03, -7.9D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.085123 1 O s 2 -1.047896 1 O s @@ -52504,13 +53384,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.246570 2 H s Vector 11 Occ=0.000000D+00 E= 1.166921D+00 - MO Center= 1.7D-03, -6.7D-16, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.7D-03, 7.0D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040698 1 O py 4 -0.956826 1 O py Vector 12 Occ=0.000000D+00 E= 1.355312D+00 - MO Center= 1.4D-02, -4.2D-15, 2.4D-01, r^2= 1.2D+00 + MO Center= 1.4D-02, -2.7D-15, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.431881 1 O px 3 -0.981822 1 O px @@ -52518,7 +53398,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.216382 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.417844D+00 - MO Center= 1.8D-03, 5.3D-14, -3.8D-01, r^2= 1.1D+00 + MO Center= 1.8D-03, 6.1D-14, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.560766 1 O s 9 -1.139747 1 O pz @@ -52528,14 +53408,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.348970 1 O dzz 18 -0.345188 3 H s Vector 14 Occ=0.000000D+00 E= 2.067198D+00 - MO Center= 8.2D-04, -2.7D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 8.2D-04, -5.1D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004341 1 O dzz 10 -0.593139 1 O dxx 13 -0.366384 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.076599D+00 - MO Center= -4.7D-05, -1.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -4.7D-05, -1.1D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.728959 1 O dxy @@ -52543,13 +53423,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.238435107450 0.000000000000 -0.132120606744 - 0.000000000000 9.520056319437 0.000000000000 - -0.132120606744 0.000000000000 6.281621211987 + 3.238435106667 0.000000000000 -0.132120607041 + 0.000000000000 9.520056319181 0.000000000000 + -0.132120607041 0.000000000000 6.281621212515 Mulliken analysis of the total density -------------------------------------- @@ -52575,7 +53455,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.036591 0.000000 0.125144 2 0 2 0 -5.684216 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.440909 0.000000 2.899946 NWChem Property Module @@ -52588,21 +53468,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9105426086 A.U. DMX -0.0033489723 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9105364499 DMZEFC 0.0000000000 + DMZ -0.9105364498 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9105426086 A.U. - Dipole moment 2.3143859528 Debye(s) + Dipole moment 2.3143859526 Debye(s) DMX -0.0085123028 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3143702987 DMZEFC 0.0000000000 + DMZ -2.3143702985 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3143859528 DEBYE(S) + Total dipole 2.3143859526 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -52620,8 +53500,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -52635,7 +53515,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 29.7s + Forming initial guess at 57.1s Loading old vectors from job with title : @@ -52643,7 +53523,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 29.7s + Starting SCF solution at 57.1s @@ -52658,55 +53538,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9237801799 7.43D-02 3.44D-02 27.8 - 2 -75.9242718764 2.09D-03 8.63D-04 27.8 - 3 -75.9242725638 2.90D-06 1.41D-06 27.9 - 4 -75.9242725638 6.21D-08 2.32D-08 27.9 + 1 -75.9237801799 7.43D-02 3.44D-02 56.8 + 2 -75.9242718764 2.09D-03 8.63D-04 56.9 + 3 -75.9242725638 2.90D-06 1.41D-06 57.0 + 4 -75.9242725638 6.21D-08 2.32D-08 57.0 Final RHF results ------------------ - Total SCF energy = -75.924272563783 - One-electron energy = -119.482062841876 - Two-electron energy = 36.279376731212 - Nuclear repulsion energy = 7.278413546880 + Total SCF energy = -75.924272563775 + One-electron energy = -119.482062841785 + Two-electron energy = 36.279376731199 + Nuclear repulsion energy = 7.278413546811 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6047 - 2 -1.2498 - 3 -0.5931 - 4 -0.5243 - 5 -0.4897 - 6 0.1437 - 7 0.2231 - 8 0.9394 - 9 0.9506 - 10 1.1285 - 11 1.1665 - 12 1.3554 - 13 1.4147 - 14 2.0723 - 15 2.0817 + 1 -20.6047 + 2 -1.2498 + 3 -0.5931 + 4 -0.5243 + 5 -0.4897 + 6 0.1437 + 7 0.2231 + 8 0.9394 + 9 0.9506 + 10 1.1285 + 11 1.1665 + 12 1.3554 + 13 1.4147 + 14 2.0723 + 15 2.0817 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.249810D+00 - MO Center= 9.2D-03, -3.7D-14, 2.4D-02, r^2= 5.3D-01 + MO Center= 9.2D-03, 1.2D-14, 2.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.512850 1 O s 2 0.491511 1 O s 1 -0.218262 1 O s Vector 3 Occ=2.000000D+00 E=-5.931393D-01 - MO Center= 1.4D-02, 1.8D-14, -1.4D-01, r^2= 1.0D+00 + MO Center= 1.4D-02, 1.6D-14, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.470973 1 O px 7 0.336336 1 O px @@ -52714,7 +53594,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.179984 3 H s 17 -0.170346 2 H s Vector 4 Occ=2.000000D+00 E=-5.242849D-01 - MO Center= -3.3D-02, 1.9D-13, 3.7D-02, r^2= 9.2D-01 + MO Center= -3.3D-02, -6.5D-14, 3.7D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.524405 1 O pz 9 0.400193 1 O pz @@ -52722,13 +53602,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.161993 2 H s Vector 5 Occ=2.000000D+00 E=-4.897301D-01 - MO Center= 2.2D-03, -3.2D-15, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.2D-03, -1.3D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650360 1 O py 8 0.500224 1 O py Vector 6 Occ=0.000000D+00 E= 1.436534D-01 - MO Center= -1.3D-01, -5.6D-14, -5.9D-01, r^2= 2.5D+00 + MO Center= -1.3D-01, 5.5D-14, -5.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.898921 1 O s 17 -0.861336 2 H s @@ -52736,14 +53616,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.306611 1 O pz Vector 7 Occ=0.000000D+00 E= 2.231113D-01 - MO Center= 1.4D-01, 1.1D-15, -5.6D-01, r^2= 2.5D+00 + MO Center= 1.4D-01, -1.8D-15, -5.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.034856 3 H s 17 -0.883972 2 H s 7 -0.707417 1 O px 3 -0.392923 1 O px Vector 8 Occ=0.000000D+00 E= 9.393942D-01 - MO Center= -9.4D-01, 2.0D-14, -5.9D-01, r^2= 1.2D+00 + MO Center= -9.4D-01, 1.2D-14, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.191822 2 H s 16 -1.160097 2 H s @@ -52752,7 +53632,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.163028 1 O px Vector 9 Occ=0.000000D+00 E= 9.505960D-01 - MO Center= 9.0D-01, -2.1D-14, -5.3D-01, r^2= 1.2D+00 + MO Center= 9.0D-01, 3.0D-14, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.172407 3 H s 18 -1.165350 3 H s @@ -52761,7 +53641,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.194093 1 O px 17 -0.190925 2 H s Vector 10 Occ=0.000000D+00 E= 1.128466D+00 - MO Center= -5.4D-03, -1.1D-13, 6.2D-01, r^2= 1.2D+00 + MO Center= -5.4D-03, -4.2D-13, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.131973 1 O s 2 -1.076495 1 O s @@ -52771,13 +53651,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.251722 2 H s Vector 11 Occ=0.000000D+00 E= 1.166495D+00 - MO Center= 1.7D-03, 4.0D-15, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.7D-03, 3.8D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041694 1 O py 4 -0.955551 1 O py Vector 12 Occ=0.000000D+00 E= 1.355370D+00 - MO Center= 1.0D-02, -4.2D-15, 2.6D-01, r^2= 1.2D+00 + MO Center= 1.0D-02, -1.8D-15, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.402943 1 O px 3 -0.975664 1 O px @@ -52785,7 +53665,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.237103 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.414737D+00 - MO Center= 1.2D-03, 4.9D-14, -3.8D-01, r^2= 1.1D+00 + MO Center= 1.2D-03, 1.2D-14, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.421028 1 O s 9 -1.130089 1 O pz @@ -52795,14 +53675,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.348132 3 H s 15 -0.338983 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.072282D+00 - MO Center= 8.1D-04, -2.6D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 8.1D-04, 4.0D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.002484 1 O dzz 10 -0.599612 1 O dxx 13 -0.361603 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.081668D+00 - MO Center= 1.4D-05, -1.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.4D-05, -1.3D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.728924 1 O dxy @@ -52810,13 +53690,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.434889713177 0.000000000000 -0.136053825228 - 0.000000000000 10.094432761086 0.000000000000 - -0.136053825228 0.000000000000 6.659543047910 + 3.434889712441 0.000000000000 -0.136053825536 + 0.000000000000 10.094432761353 0.000000000000 + -0.136053825536 0.000000000000 6.659543048912 Mulliken analysis of the total density -------------------------------------- @@ -52855,21 +53735,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9117007462 A.U. + Dipole moment 0.9117007461 A.U. DMX -0.0022138885 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9116980582 DMZEFC 0.0000000000 + DMZ -0.9116980581 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9117007462 A.U. + Total dipole 0.9117007461 A.U. - Dipole moment 2.3173296671 Debye(s) + Dipole moment 2.3173296669 Debye(s) DMX -0.0056271859 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3173228348 DMZEFC 0.0000000000 + DMZ -2.3173228347 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3173296671 DEBYE(S) + Total dipole 2.3173296669 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -52887,8 +53767,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -52902,7 +53782,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 29.9s + Forming initial guess at 57.4s Loading old vectors from job with title : @@ -52910,7 +53790,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 29.9s + Starting SCF solution at 57.4s @@ -52925,50 +53805,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.4622720497 1.89D+00 9.05D-01 27.9 - 2 -75.6553518200 6.03D-01 2.94D-01 28.0 - 3 -75.6803978657 1.59D-01 6.87D-02 28.0 - 4 -75.6824712849 6.58D-03 2.64D-03 28.0 - 5 -75.6824745062 7.39D-06 2.66D-06 28.0 - 6 -75.6824745062 7.22D-08 3.35D-08 28.1 + 1 -75.4622720496 1.89D+00 9.05D-01 57.1 + 2 -75.6553518199 6.03D-01 2.94D-01 57.1 + 3 -75.6803978656 1.59D-01 6.87D-02 57.1 + 4 -75.6824712848 6.58D-03 2.64D-03 57.2 + 5 -75.6824745062 7.39D-06 2.66D-06 57.3 + 6 -75.6824745062 7.22D-08 3.35D-08 57.4 Final RHF results ------------------ - Total SCF energy = -75.682474506243 - One-electron energy = -129.005240798674 - Two-electron energy = 40.413376779319 - Nuclear repulsion energy = 12.909389513112 + Total SCF energy = -75.682474506156 + One-electron energy = -129.005240799070 + Two-electron energy = 40.413376779473 + Nuclear repulsion energy = 12.909389513440 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5108 - 2 -1.5403 - 3 -0.8878 - 4 -0.6202 - 5 -0.5301 - 6 0.2494 - 7 0.3501 - 8 1.0850 - 9 1.1328 - 10 1.1582 - 11 1.4619 - 12 1.5367 - 13 1.7113 - 14 1.9682 - 15 1.9709 + 1 -20.5108 + 2 -1.5403 + 3 -0.8878 + 4 -0.6202 + 5 -0.5301 + 6 0.2494 + 7 0.3501 + 8 1.0850 + 9 1.1328 + 10 1.1582 + 11 1.4619 + 12 1.5367 + 13 1.7113 + 14 1.9682 + 15 1.9709 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.540305D+00 - MO Center= 4.9D-02, -6.9D-14, -1.2D-01, r^2= 4.1D-01 + MO Center= 4.9D-02, 2.3D-14, -1.2D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469997 1 O s 6 0.260599 1 O s @@ -52976,34 +53856,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.178065 2 H s 5 -0.171991 1 O pz Vector 3 Occ=2.000000D+00 E=-8.878408D-01 - MO Center= -7.1D-02, 1.9D-14, -6.0D-02, r^2= 5.3D-01 + MO Center= -7.1D-02, 1.3D-14, -6.0D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.566302 1 O px 18 0.274624 3 H s 16 -0.264910 2 H s 7 0.210794 1 O px Vector 4 Occ=2.000000D+00 E=-6.201795D-01 - MO Center= 5.0D-03, 1.4D-13, 2.8D-01, r^2= 5.3D-01 + MO Center= 5.0D-03, 6.2D-14, 2.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.586825 1 O pz 9 0.379192 1 O pz 6 0.361213 1 O s 2 0.179535 1 O s Vector 5 Occ=2.000000D+00 E=-5.301104D-01 - MO Center= 6.9D-03, 2.5D-13, 6.9D-02, r^2= 5.9D-01 + MO Center= 6.9D-03, -1.3D-13, 6.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646881 1 O py 8 0.502914 1 O py Vector 6 Occ=0.000000D+00 E= 2.494134D-01 - MO Center= -1.1D-01, -9.4D-14, -6.4D-01, r^2= 2.6D+00 + MO Center= -1.1D-01, -1.1D-13, -6.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.036744 1 O s 17 -1.295874 2 H s 19 -1.253387 3 H s 9 -0.398338 1 O pz Vector 7 Occ=0.000000D+00 E= 3.500809D-01 - MO Center= 7.8D-02, 1.7D-15, -5.8D-01, r^2= 2.9D+00 + MO Center= 7.8D-02, -3.8D-15, -5.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.289860 3 H s 17 -1.986053 2 H s @@ -53011,7 +53891,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.242564 1 O px Vector 8 Occ=0.000000D+00 E= 1.084997D+00 - MO Center= -2.6D-01, -2.5D-14, 4.3D-01, r^2= 1.1D+00 + MO Center= -2.6D-01, 4.0D-15, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.089035 1 O pz 7 -0.993864 1 O px @@ -53021,7 +53901,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.177986 1 O dzz Vector 9 Occ=0.000000D+00 E= 1.132821D+00 - MO Center= 2.3D-01, -3.5D-14, 3.0D-01, r^2= 1.2D+00 + MO Center= 2.3D-01, 3.0D-14, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.608238 1 O px 16 0.893202 2 H s @@ -53031,13 +53911,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.240238 1 O s 3 -0.218142 1 O px Vector 10 Occ=0.000000D+00 E= 1.158203D+00 - MO Center= 2.4D-03, -1.8D-13, 9.8D-02, r^2= 1.1D+00 + MO Center= 2.4D-03, 8.1D-14, 9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040538 1 O py 4 -0.957145 1 O py Vector 11 Occ=0.000000D+00 E= 1.461936D+00 - MO Center= 9.0D-02, 5.4D-14, -2.5D-01, r^2= 1.5D+00 + MO Center= 9.0D-02, 2.1D-14, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.708483 1 O s 2 -1.484347 1 O s @@ -53047,7 +53927,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.363991 1 O dzz 13 -0.251047 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.536655D+00 - MO Center= -4.7D-01, 6.5D-14, -2.0D-01, r^2= 8.6D-01 + MO Center= -4.7D-01, -1.2D-14, -2.0D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.478623 2 H s 6 -1.165829 1 O s @@ -53057,7 +53937,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.387199 1 O pz 13 0.339868 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.711293D+00 - MO Center= 3.5D-01, 5.4D-14, -1.3D-01, r^2= 7.5D-01 + MO Center= 3.5D-01, 4.8D-15, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.420551 1 O s 19 -1.258352 3 H s @@ -53067,7 +53947,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.364664 1 O pz 15 -0.287305 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.968210D+00 - MO Center= 3.0D-03, -7.5D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.0D-03, 5.4D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.979833 1 O dzz 13 -0.503194 1 O dyy @@ -53075,7 +53955,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.171069 3 H s 16 0.156895 2 H s Vector 15 Occ=0.000000D+00 E= 1.970898D+00 - MO Center= 4.2D-03, -2.8D-15, 9.7D-02, r^2= 6.1D-01 + MO Center= 4.2D-03, -1.7D-14, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730067 1 O dxy @@ -53087,9 +53967,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.101132184200 0.000000000000 -0.231165958184 - 0.000000000000 3.261971361800 0.000000000000 - -0.231165958184 0.000000000000 2.160839177601 + 1.101132184626 0.000000000000 -0.231165958337 + 0.000000000000 3.261971361678 0.000000000000 + -0.231165958337 0.000000000000 2.160839177052 Mulliken analysis of the total density -------------------------------------- @@ -53105,7 +53985,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.050411 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -53130,19 +54010,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7339603770 A.U. + Dipole moment 0.7339603771 A.U. DMX -0.0504105492 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7322271584 DMZEFC 0.0000000000 + DMZ -0.7322271585 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7339603770 A.U. + Total dipole 0.7339603771 A.U. - Dipole moment 1.8655552968 Debye(s) + Dipole moment 1.8655552970 Debye(s) DMX -0.1281318039 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8611498613 DMZEFC 0.0000000000 + DMZ -1.8611498615 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8655552968 DEBYE(S) + Total dipole 1.8655552970 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -53160,8 +54040,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -53175,7 +54055,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 30.0s + Forming initial guess at 57.7s Loading old vectors from job with title : @@ -53183,7 +54063,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 30.0s + Starting SCF solution at 57.7s @@ -53198,48 +54078,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7820560590 1.86D-01 7.85D-02 28.1 - 2 -75.7837809308 8.36D-03 3.34D-03 28.1 - 3 -75.7837872316 4.22D-05 1.62D-05 28.2 - 4 -75.7837872317 5.51D-08 2.51D-08 28.2 + 1 -75.7820560590 1.86D-01 7.85D-02 57.4 + 2 -75.7837809309 8.36D-03 3.34D-03 57.5 + 3 -75.7837872316 4.22D-05 1.62D-05 57.5 + 4 -75.7837872317 5.51D-08 2.51D-08 57.6 Final RHF results ------------------ - Total SCF energy = -75.783787231700 - One-electron energy = -128.074537509528 - Two-electron energy = 40.013614007931 - Nuclear repulsion energy = 12.277136269898 + Total SCF energy = -75.783787231710 + One-electron energy = -128.074537509087 + Two-electron energy = 40.013614007728 + Nuclear repulsion energy = 12.277136269649 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5150 - 2 -1.5091 - 3 -0.8618 - 4 -0.6133 - 5 -0.5244 - 6 0.2463 - 7 0.3471 - 8 1.0909 - 9 1.1276 - 10 1.1610 - 11 1.4515 - 12 1.4904 - 13 1.6582 - 14 1.9710 - 15 1.9767 + 1 -20.5150 + 2 -1.5091 + 3 -0.8618 + 4 -0.6133 + 5 -0.5244 + 6 0.2463 + 7 0.3471 + 8 1.0909 + 9 1.1276 + 10 1.1610 + 11 1.4515 + 12 1.4904 + 13 1.6582 + 14 1.9710 + 15 1.9767 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.509103D+00 - MO Center= 4.9D-02, -7.1D-14, -1.2D-01, r^2= 4.2D-01 + MO Center= 4.9D-02, 2.4D-14, -1.2D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471818 1 O s 6 0.288713 1 O s @@ -53247,34 +54127,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.167894 2 H s 5 -0.161460 1 O pz Vector 3 Occ=2.000000D+00 E=-8.618007D-01 - MO Center= -7.0D-02, 1.8D-14, -6.5D-02, r^2= 5.6D-01 + MO Center= -7.0D-02, 1.3D-14, -6.5D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.557167 1 O px 18 0.267703 3 H s 16 -0.257927 2 H s 7 0.228865 1 O px Vector 4 Occ=2.000000D+00 E=-6.133078D-01 - MO Center= 3.2D-03, 1.5D-13, 2.7D-01, r^2= 5.5D-01 + MO Center= 3.2D-03, 6.9D-14, 2.7D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.582955 1 O pz 9 0.385285 1 O pz 6 0.357234 1 O s 2 0.176486 1 O s Vector 5 Occ=2.000000D+00 E=-5.244426D-01 - MO Center= 7.0D-03, 2.5D-13, 7.2D-02, r^2= 6.0D-01 + MO Center= 7.0D-03, -1.5D-13, 7.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644054 1 O py 8 0.506076 1 O py Vector 6 Occ=0.000000D+00 E= 2.462771D-01 - MO Center= -1.2D-01, -8.5D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= -1.2D-01, -1.1D-13, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.953515 1 O s 17 -1.280919 2 H s 19 -1.209552 3 H s 9 -0.418320 1 O pz Vector 7 Occ=0.000000D+00 E= 3.471323D-01 - MO Center= 1.0D-01, 1.9D-15, -6.0D-01, r^2= 2.9D+00 + MO Center= 1.0D-01, -4.9D-15, -6.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.175568 3 H s 17 -1.857522 2 H s @@ -53282,7 +54162,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.251494 1 O px Vector 8 Occ=0.000000D+00 E= 1.090942D+00 - MO Center= -3.1D-01, -2.6D-14, 4.1D-01, r^2= 1.1D+00 + MO Center= -3.1D-01, 5.3D-15, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.201456 1 O px 9 -0.923586 1 O pz @@ -53292,7 +54172,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.174480 1 O dxx 15 0.163912 1 O dzz Vector 9 Occ=0.000000D+00 E= 1.127584D+00 - MO Center= 2.6D-01, -6.6D-14, 3.2D-01, r^2= 1.1D+00 + MO Center= 2.6D-01, 4.8D-14, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.259674 1 O px 16 0.870791 2 H s @@ -53302,13 +54182,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.285343 3 H s 12 0.186446 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.160984D+00 - MO Center= 2.7D-03, -1.6D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 2.7D-03, 7.3D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038947 1 O py 4 -0.959239 1 O py Vector 11 Occ=0.000000D+00 E= 1.451470D+00 - MO Center= 1.4D-01, 5.6D-14, -2.2D-01, r^2= 1.3D+00 + MO Center= 1.4D-01, 2.2D-14, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.187970 1 O s 19 -1.437514 3 H s @@ -53318,7 +54198,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.411503 1 O px 15 -0.307035 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.490434D+00 - MO Center= -5.5D-01, 6.8D-14, -2.5D-01, r^2= 9.5D-01 + MO Center= -5.5D-01, -1.5D-14, -2.5D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.073331 1 O s 17 -1.575599 2 H s @@ -53328,7 +54208,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.374463 1 O dyy 12 0.331472 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.658222D+00 - MO Center= 4.0D-01, 4.5D-14, -1.6D-01, r^2= 7.6D-01 + MO Center= 4.0D-01, 2.8D-15, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.377424 1 O s 19 -1.298398 3 H s @@ -53338,7 +54218,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.380891 1 O pz 17 0.274980 2 H s Vector 14 Occ=0.000000D+00 E= 1.971027D+00 - MO Center= 2.8D-03, -7.4D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 2.8D-03, 5.0D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.991383 1 O dzz 10 -0.513890 1 O dxx @@ -53346,7 +54226,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.156578 3 H s Vector 15 Occ=0.000000D+00 E= 1.976653D+00 - MO Center= 3.2D-03, -5.6D-15, 9.9D-02, r^2= 6.1D-01 + MO Center= 3.2D-03, -1.7D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.728004 1 O dxy @@ -53358,9 +54238,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.216584995038 0.000000000000 -0.242965695540 - 0.000000000000 3.600770041592 0.000000000000 - -0.242965695540 0.000000000000 2.384185046554 + 1.216584995528 0.000000000000 -0.242965695710 + 0.000000000000 3.600770041778 0.000000000000 + -0.242965695710 0.000000000000 2.384185046250 Mulliken analysis of the total density -------------------------------------- @@ -53376,7 +54256,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.049466 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -53401,19 +54281,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7545690128 A.U. - DMX -0.0494656979 DMXEFC 0.0000000000 + Dipole moment 0.7545690129 A.U. + DMX -0.0494656980 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7529459076 DMZEFC 0.0000000000 + DMZ -0.7529459077 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7545690128 A.U. + Total dipole 0.7545690129 A.U. - Dipole moment 1.9179376198 Debye(s) - DMX -0.1257302133 DMXEFC 0.0000000000 + Dipole moment 1.9179376201 Debye(s) + DMX -0.1257302134 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9138120668 DMZEFC 0.0000000000 + DMZ -1.9138120670 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9179376198 DEBYE(S) + Total dipole 1.9179376201 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -53431,8 +54311,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -53446,7 +54326,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 30.2s + Forming initial guess at 57.9s Loading old vectors from job with title : @@ -53454,7 +54334,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 30.2s + Starting SCF solution at 57.9s @@ -53469,48 +54349,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8576878005 1.75D-01 7.57D-02 28.2 - 2 -75.8592753862 8.40D-03 3.40D-03 28.3 - 3 -75.8592819867 1.97D-05 8.05D-06 28.3 - 4 -75.8592819867 3.51D-08 2.11D-08 28.3 + 1 -75.8576878004 1.75D-01 7.57D-02 57.7 + 2 -75.8592753861 8.40D-03 3.40D-03 57.7 + 3 -75.8592819866 1.97D-05 8.05D-06 57.8 + 4 -75.8592819866 3.51D-08 2.11D-08 57.9 Final RHF results ------------------ - Total SCF energy = -75.859281986728 - One-electron energy = -127.202268517595 - Two-electron energy = 39.638796537116 - Nuclear repulsion energy = 11.704189993751 + Total SCF energy = -75.859281986626 + One-electron energy = -127.202268518574 + Two-electron energy = 39.638796537523 + Nuclear repulsion energy = 11.704189994425 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5204 - 2 -1.4795 - 3 -0.8366 - 4 -0.6065 - 5 -0.5192 - 6 0.2426 - 7 0.3434 - 8 1.0915 - 9 1.1251 - 10 1.1631 - 11 1.4271 - 12 1.4604 - 13 1.6032 - 14 1.9760 - 15 1.9835 + 1 -20.5204 + 2 -1.4795 + 3 -0.8366 + 4 -0.6065 + 5 -0.5192 + 6 0.2426 + 7 0.3434 + 8 1.0915 + 9 1.1251 + 10 1.1631 + 11 1.4271 + 12 1.4604 + 13 1.6032 + 14 1.9760 + 15 1.9835 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.479528D+00 - MO Center= 4.9D-02, -7.3D-14, -1.1D-01, r^2= 4.3D-01 + MO Center= 4.9D-02, 2.5D-14, -1.1D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472829 1 O s 6 0.315553 1 O s @@ -53518,34 +54398,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.158364 2 H s 5 -0.150960 1 O pz Vector 3 Occ=2.000000D+00 E=-8.366132D-01 - MO Center= -6.8D-02, 1.8D-14, -6.9D-02, r^2= 5.9D-01 + MO Center= -6.8D-02, 1.4D-14, -6.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.548417 1 O px 18 0.261946 3 H s 16 -0.251429 2 H s 7 0.244652 1 O px Vector 4 Occ=2.000000D+00 E=-6.065091D-01 - MO Center= 1.1D-03, 1.5D-13, 2.6D-01, r^2= 5.7D-01 + MO Center= 1.1D-03, 7.5D-14, 2.6D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.579013 1 O pz 9 0.390441 1 O pz 6 0.352936 1 O s 2 0.173886 1 O s Vector 5 Occ=2.000000D+00 E=-5.192450D-01 - MO Center= 7.1D-03, 2.5D-13, 7.6D-02, r^2= 6.0D-01 + MO Center= 7.1D-03, -1.6D-13, 7.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641918 1 O py 8 0.508483 1 O py Vector 6 Occ=0.000000D+00 E= 2.425735D-01 - MO Center= -1.4D-01, -7.7D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= -1.4D-01, -1.0D-13, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.869824 1 O s 17 -1.264951 2 H s 19 -1.164811 3 H s 9 -0.436206 1 O pz Vector 7 Occ=0.000000D+00 E= 3.433558D-01 - MO Center= 1.3D-01, 2.0D-15, -6.1D-01, r^2= 2.9D+00 + MO Center= 1.3D-01, -6.0D-15, -6.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.071758 3 H s 17 -1.737796 2 H s @@ -53553,7 +54433,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.261116 1 O px Vector 8 Occ=0.000000D+00 E= 1.091516D+00 - MO Center= -3.1D-01, -1.3D-14, 3.5D-01, r^2= 1.1D+00 + MO Center= -3.1D-01, -3.9D-16, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.378241 1 O px 18 -0.766796 3 H s @@ -53563,7 +54443,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.161532 1 O px 12 0.155712 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.125075D+00 - MO Center= 2.2D-01, -1.3D-13, 3.6D-01, r^2= 1.1D+00 + MO Center= 2.2D-01, 8.1D-14, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.932925 1 O pz 7 0.768395 1 O px @@ -53573,13 +54453,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.209423 1 O dyy 12 0.174169 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.163130D+00 - MO Center= 3.0D-03, -1.2D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 3.0D-03, 5.7D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037714 1 O py 4 -0.960822 1 O py Vector 11 Occ=0.000000D+00 E= 1.427053D+00 - MO Center= -2.2D-02, 5.5D-14, -1.4D-01, r^2= 1.0D+00 + MO Center= -2.2D-02, 1.1D-14, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.182372 1 O s 19 -1.160358 3 H s @@ -53589,7 +54469,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.492094 1 O dxx 2 -0.468453 1 O s Vector 12 Occ=0.000000D+00 E= 1.460433D+00 - MO Center= -4.0D-01, 7.3D-14, -3.4D-01, r^2= 1.4D+00 + MO Center= -4.0D-01, -5.9D-15, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.913668 1 O s 2 -1.515038 1 O s @@ -53599,7 +54479,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.406551 1 O dzz 13 -0.387692 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.603183D+00 - MO Center= 4.4D-01, 3.6D-14, -1.9D-01, r^2= 7.9D-01 + MO Center= 4.4D-01, -5.7D-16, -1.9D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.376194 1 O s 19 -1.356012 3 H s @@ -53609,14 +54489,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.380318 1 O pz 17 0.326344 2 H s Vector 14 Occ=0.000000D+00 E= 1.976000D+00 - MO Center= 2.9D-03, -7.5D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 2.9D-03, 4.7D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998950 1 O dzz 10 -0.531861 1 O dxx 13 -0.436621 1 O dyy 6 -0.268542 1 O s Vector 15 Occ=0.000000D+00 E= 1.983485D+00 - MO Center= 2.3D-03, -6.3D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= 2.3D-03, -1.8D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.725550 1 O dxy @@ -53628,9 +54508,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.337823648363 0.000000000000 -0.254765431410 - 0.000000000000 3.956395704373 0.000000000000 - -0.254765431410 0.000000000000 2.618572056010 + 1.337823648603 0.000000000000 -0.254765431566 + 0.000000000000 3.956395703969 0.000000000000 + -0.254765431566 0.000000000000 2.618572055366 Mulliken analysis of the total density -------------------------------------- @@ -53646,7 +54526,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.047993 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -53678,12 +54558,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7746743049 A.U. - Dipole moment 1.9690405613 Debye(s) - DMX -0.1219869079 DMXEFC 0.0000000000 + Dipole moment 1.9690405614 Debye(s) + DMX -0.1219869080 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9652582340 DMZEFC 0.0000000000 + DMZ -1.9652582341 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9690405613 DEBYE(S) + Total dipole 1.9690405614 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -53701,8 +54581,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -53716,7 +54596,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 30.3s + Forming initial guess at 58.2s Loading old vectors from job with title : @@ -53724,7 +54604,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 30.3s + Starting SCF solution at 58.2s @@ -53739,75 +54619,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9128968121 1.65D-01 5.34D-02 28.4 - 2 -75.9143486059 8.38D-03 3.45D-03 28.4 - 3 -75.9143554550 2.13D-05 9.13D-06 28.4 - 4 -75.9143554550 4.05D-08 2.54D-08 28.5 + 1 -75.9128968121 1.65D-01 5.34D-02 57.9 + 2 -75.9143486059 8.38D-03 3.45D-03 58.0 + 3 -75.9143554549 2.13D-05 9.13D-06 58.1 + 4 -75.9143554550 4.05D-08 2.54D-08 58.2 Final RHF results ------------------ - Total SCF energy = -75.914355454994 - One-electron energy = -126.383878135901 - Two-electron energy = 39.286975167858 - Nuclear repulsion energy = 11.182547513049 + Total SCF energy = -75.914355454960 + One-electron energy = -126.383878136110 + Two-electron energy = 39.286975167937 + Nuclear repulsion energy = 11.182547513213 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5267 - 2 -1.4517 - 3 -0.8123 - 4 -0.5998 - 5 -0.5145 - 6 0.2383 - 7 0.3387 - 8 1.0853 - 9 1.1263 - 10 1.1648 - 11 1.3860 - 12 1.4493 - 13 1.5499 - 14 1.9826 - 15 1.9911 + 1 -20.5267 + 2 -1.4517 + 3 -0.8123 + 4 -0.5998 + 5 -0.5145 + 6 0.2383 + 7 0.3387 + 8 1.0853 + 9 1.1263 + 10 1.1648 + 11 1.3860 + 12 1.4493 + 13 1.5499 + 14 1.9826 + 15 1.9911 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.451705D+00 - MO Center= 4.8D-02, -7.4D-14, -1.0D-01, r^2= 4.5D-01 + MO Center= 4.8D-02, 2.6D-14, -1.0D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473353 1 O s 6 0.340830 1 O s 1 -0.208128 1 O s 18 0.199930 3 H s Vector 3 Occ=2.000000D+00 E=-8.123286D-01 - MO Center= -6.6D-02, 1.7D-14, -7.4D-02, r^2= 6.2D-01 + MO Center= -6.6D-02, 1.4D-14, -7.4D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.540063 1 O px 7 0.258399 1 O px 18 0.257176 3 H s 16 -0.245277 2 H s Vector 4 Occ=2.000000D+00 E=-5.997686D-01 - MO Center= -1.4D-03, 1.5D-13, 2.4D-01, r^2= 5.9D-01 + MO Center= -1.4D-03, 8.1D-14, 2.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.574970 1 O pz 9 0.394665 1 O pz 6 0.348283 1 O s 2 0.171598 1 O s Vector 5 Occ=2.000000D+00 E=-5.144989D-01 - MO Center= 7.2D-03, 2.5D-13, 7.9D-02, r^2= 6.0D-01 + MO Center= 7.2D-03, -1.8D-13, 7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640400 1 O py 8 0.510216 1 O py Vector 6 Occ=0.000000D+00 E= 2.382512D-01 - MO Center= -1.6D-01, -6.9D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= -1.6D-01, -9.9D-14, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.785749 1 O s 17 -1.247709 2 H s @@ -53815,7 +54695,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.150377 1 O pz Vector 7 Occ=0.000000D+00 E= 3.387296D-01 - MO Center= 1.5D-01, 2.2D-15, -6.1D-01, r^2= 2.8D+00 + MO Center= 1.5D-01, -7.0D-15, -6.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.976765 3 H s 17 -1.625797 2 H s @@ -53823,7 +54703,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.271275 1 O px Vector 8 Occ=0.000000D+00 E= 1.085285D+00 - MO Center= -2.5D-01, 8.3D-16, 2.7D-01, r^2= 1.1D+00 + MO Center= -2.5D-01, -5.7D-15, 2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.367214 1 O px 16 0.769090 2 H s @@ -53832,23 +54712,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.225003 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.126325D+00 - MO Center= 1.1D-01, -2.0D-13, 4.2D-01, r^2= 1.2D+00 + MO Center= 1.1D-01, 1.3D-13, 4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.013701 1 O pz 6 0.858291 1 O s - 5 -0.692359 1 O pz 16 0.593441 2 H s - 2 -0.593137 1 O s 7 0.321622 1 O px + 5 -0.692359 1 O pz 2 -0.593137 1 O s + 16 0.593441 2 H s 7 0.321622 1 O px 15 -0.249894 1 O dzz 13 -0.246587 1 O dyy 10 -0.187074 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.164760D+00 - MO Center= 3.3D-03, -5.9D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 3.3D-03, 3.3D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036810 1 O py 4 -0.961953 1 O py Vector 11 Occ=0.000000D+00 E= 1.385987D+00 - MO Center= -1.8D-01, 5.3D-14, -1.4D-01, r^2= 9.9D-01 + MO Center= -1.8D-01, -3.0D-15, -1.4D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.005520 1 O px 6 0.916995 1 O s @@ -53858,7 +54738,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.320829 1 O dxx 9 -0.217922 1 O pz Vector 12 Occ=0.000000D+00 E= 1.449328D+00 - MO Center= -2.3D-01, 7.3D-14, -3.4D-01, r^2= 1.5D+00 + MO Center= -2.3D-01, 2.2D-15, -3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.162148 1 O s 2 -1.535658 1 O s @@ -53868,7 +54748,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.359084 1 O px 13 -0.331604 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.549907D+00 - MO Center= 4.8D-01, 2.8D-14, -2.0D-01, r^2= 8.5D-01 + MO Center= 4.8D-01, -3.9D-15, -2.0D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.451781 1 O s 19 -1.428416 3 H s @@ -53878,14 +54758,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.365986 1 O pz 13 -0.363026 1 O dyy Vector 14 Occ=0.000000D+00 E= 1.982559D+00 - MO Center= 2.9D-03, -7.5D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 2.9D-03, 4.5D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003957 1 O dzz 10 -0.543318 1 O dxx 13 -0.417549 1 O dyy 6 -0.282496 1 O s Vector 15 Occ=0.000000D+00 E= 1.991138D+00 - MO Center= 1.6D-03, -7.0D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= 1.6D-03, -1.8D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.722928 1 O dxy 14 -0.176664 1 O dyz @@ -53897,9 +54777,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.464848144173 0.000000000000 -0.266565165793 - 0.000000000000 4.328848350144 0.000000000000 - -0.266565165793 0.000000000000 2.864000205971 + 1.464848144471 0.000000000000 -0.266565165965 + 0.000000000000 4.328848350067 0.000000000000 + -0.266565165965 0.000000000000 2.864000205596 Mulliken analysis of the total density -------------------------------------- @@ -53915,7 +54795,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.046047 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -53941,18 +54821,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.7939804775 A.U. - DMX -0.0460466291 DMXEFC 0.0000000000 + DMX -0.0460466292 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7926441235 DMZEFC 0.0000000000 + DMZ -0.7926441236 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7939804775 A.U. - Dipole moment 2.0181123282 Debye(s) - DMX -0.1170397416 DMXEFC 0.0000000000 + Dipole moment 2.0181123284 Debye(s) + DMX -0.1170397417 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0147156296 DMZEFC 0.0000000000 + DMZ -2.0147156298 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0181123282 DEBYE(S) + Total dipole 2.0181123284 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -53970,8 +54850,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -53985,7 +54865,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 30.5s + Forming initial guess at 58.5s Loading old vectors from job with title : @@ -53993,7 +54873,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 30.5s + Starting SCF solution at 58.5s @@ -54008,75 +54888,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9519214748 1.54D-01 6.20D-02 28.5 - 2 -75.9532437379 8.34D-03 3.53D-03 28.5 - 3 -75.9532508488 2.35D-05 1.07D-05 28.6 - 4 -75.9532508489 5.25D-08 3.21D-08 28.6 + 1 -75.9519214748 1.54D-01 6.20D-02 58.2 + 2 -75.9532437379 8.34D-03 3.53D-03 58.3 + 3 -75.9532508488 2.35D-05 1.07D-05 58.4 + 4 -75.9532508489 5.25D-08 3.21D-08 58.4 Final RHF results ------------------ - Total SCF energy = -75.953250848882 - One-electron energy = -125.615096459607 - Two-electron energy = 38.956256982861 - Nuclear repulsion energy = 10.705588627864 + Total SCF energy = -75.953250848886 + One-electron energy = -125.615096459135 + Two-electron energy = 38.956256982648 + Nuclear repulsion energy = 10.705588627601 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5333 - 2 -1.4257 - 3 -0.7890 - 4 -0.5931 - 5 -0.5102 - 6 0.2333 - 7 0.3332 - 8 1.0740 - 9 1.1294 - 10 1.1660 - 11 1.3423 - 12 1.4422 - 13 1.5023 - 14 1.9902 - 15 1.9994 + 1 -20.5333 + 2 -1.4257 + 3 -0.7890 + 4 -0.5931 + 5 -0.5102 + 6 0.2333 + 7 0.3332 + 8 1.0740 + 9 1.1294 + 10 1.1660 + 11 1.3423 + 12 1.4422 + 13 1.5023 + 14 1.9902 + 15 1.9994 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.425700D+00 - MO Center= 4.7D-02, -7.6D-14, -9.3D-02, r^2= 4.6D-01 + MO Center= 4.7D-02, 2.7D-14, -9.3D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473659 1 O s 6 0.364363 1 O s 1 -0.207855 1 O s 18 0.188220 3 H s Vector 3 Occ=2.000000D+00 E=-7.889857D-01 - MO Center= -6.2D-02, 1.7D-14, -7.8D-02, r^2= 6.5D-01 + MO Center= -6.2D-02, 1.5D-14, -7.8D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.532110 1 O px 7 0.270363 1 O px 18 0.253202 3 H s 16 -0.239351 2 H s Vector 4 Occ=2.000000D+00 E=-5.930791D-01 - MO Center= -4.5D-03, 1.4D-13, 2.3D-01, r^2= 6.1D-01 + MO Center= -4.5D-03, 8.6D-14, 2.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.570811 1 O pz 9 0.398001 1 O pz 6 0.343212 1 O s 2 0.169498 1 O s Vector 5 Occ=2.000000D+00 E=-5.101949D-01 - MO Center= 7.2D-03, 2.6D-13, 8.3D-02, r^2= 6.0D-01 + MO Center= 7.2D-03, -1.9D-13, 8.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639435 1 O py 8 0.511349 1 O py Vector 6 Occ=0.000000D+00 E= 2.332720D-01 - MO Center= -1.8D-01, -6.2D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= -1.8D-01, -9.5D-14, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.701487 1 O s 17 -1.228970 2 H s @@ -54084,7 +54964,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.163707 1 O pz Vector 7 Occ=0.000000D+00 E= 3.332464D-01 - MO Center= 1.8D-01, 2.3D-15, -6.2D-01, r^2= 2.8D+00 + MO Center= 1.8D-01, -8.1D-15, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.889116 3 H s 17 -1.520685 2 H s @@ -54092,7 +54972,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.281802 1 O px Vector 8 Occ=0.000000D+00 E= 1.074025D+00 - MO Center= -2.2D-01, 7.7D-15, 1.8D-01, r^2= 1.2D+00 + MO Center= -2.2D-01, -7.3D-15, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.223845 1 O px 16 0.886084 2 H s @@ -54101,33 +54981,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.200351 1 O pz Vector 9 Occ=0.000000D+00 E= 1.129419D+00 - MO Center= 1.9D-02, -3.0D-13, 4.6D-01, r^2= 1.2D+00 + MO Center= 1.9D-02, 1.8D-13, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.038921 1 O s 9 1.003692 1 O pz 5 -0.711079 1 O pz 2 -0.667078 1 O s - 16 0.464552 2 H s 15 -0.272234 1 O dzz - 13 -0.271836 1 O dyy 17 -0.236089 2 H s + 16 0.464552 2 H s 13 -0.271836 1 O dyy + 15 -0.272234 1 O dzz 17 -0.236089 2 H s 18 0.224870 3 H s 10 -0.204488 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165974D+00 - MO Center= 3.5D-03, 2.4D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 3.5D-03, 7.2D-16, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036206 1 O py 4 -0.962685 1 O py Vector 11 Occ=0.000000D+00 E= 1.342317D+00 - MO Center= -1.7D-01, 4.4D-14, -1.5D-01, r^2= 1.0D+00 + MO Center= -1.7D-01, -1.3D-14, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.960441 1 O px 17 0.841224 2 H s 18 -0.743721 3 H s 16 -0.718337 2 H s 6 0.505438 1 O s 3 -0.489870 1 O px - 19 -0.480922 3 H s 5 -0.479855 1 O pz + 5 -0.479855 1 O pz 19 -0.480922 3 H s 10 -0.259421 1 O dxx 13 0.202343 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.442168D+00 - MO Center= -2.1D-01, 7.2D-14, -3.3D-01, r^2= 1.4D+00 + MO Center= -2.1D-01, 4.6D-15, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.940026 1 O s 2 -1.447888 1 O s @@ -54137,7 +55017,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.386888 1 O dzz 3 0.375134 1 O px Vector 13 Occ=0.000000D+00 E= 1.502288D+00 - MO Center= 5.1D-01, 2.4D-14, -2.1D-01, r^2= 9.5D-01 + MO Center= 5.1D-01, -7.1D-15, -2.1D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.689836 1 O s 19 -1.511878 3 H s @@ -54147,14 +55027,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.335350 1 O dxz 9 -0.329894 1 O pz Vector 14 Occ=0.000000D+00 E= 1.990204D+00 - MO Center= 2.9D-03, -7.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.9D-03, 4.4D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007248 1 O dzz 10 -0.550808 1 O dxx 13 -0.404598 1 O dyy 6 -0.282649 1 O s Vector 15 Occ=0.000000D+00 E= 1.999364D+00 - MO Center= 9.6D-04, -7.2D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 9.6D-04, -1.8D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.720308 1 O dxy 14 -0.200641 1 O dyz @@ -54166,9 +55046,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.597658482470 0.000000000000 -0.278364898689 - 0.000000000000 4.718127978905 0.000000000000 - -0.278364898689 0.000000000000 3.120469496435 + 1.597658482829 0.000000000000 -0.278364898877 + 0.000000000000 4.718127979186 0.000000000000 + -0.278364898877 0.000000000000 3.120469496357 Mulliken analysis of the total density -------------------------------------- @@ -54184,7 +55064,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.043695 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -54209,19 +55089,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8122321131 A.U. + Dipole moment 0.8122321132 A.U. DMX -0.0436952650 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8110559348 DMZEFC 0.0000000000 + DMZ -0.8110559349 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8122321131 A.U. + Total dipole 0.8122321132 A.U. - Dipole moment 2.0645037094 Debye(s) - DMX -0.1110631249 DMXEFC 0.0000000000 + Dipole moment 2.0645037095 Debye(s) + DMX -0.1110631250 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0615141397 DMZEFC 0.0000000000 + DMZ -2.0615141399 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0645037094 DEBYE(S) + Total dipole 2.0645037095 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -54239,8 +55119,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -54254,7 +55134,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 30.6s + Forming initial guess at 58.8s Loading old vectors from job with title : @@ -54262,7 +55142,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 30.6s + Starting SCF solution at 58.8s @@ -54277,62 +55157,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9781135730 1.44D-01 5.99D-02 28.7 - 2 -75.9793156199 8.27D-03 3.59D-03 28.7 - 3 -75.9793229284 2.59D-05 1.20D-05 28.7 - 4 -75.9793229285 6.47D-08 3.98D-08 28.8 + 1 -75.9781135730 1.44D-01 5.99D-02 58.5 + 2 -75.9793156199 8.27D-03 3.59D-03 58.5 + 3 -75.9793229284 2.59D-05 1.20D-05 58.6 + 4 -75.9793229284 6.47D-08 3.98D-08 58.7 Final RHF results ------------------ - Total SCF energy = -75.979322928466 - One-electron energy = -124.891951556632 - Two-electron energy = 38.644839792816 - Nuclear repulsion energy = 10.267788835349 + Total SCF energy = -75.979322928432 + One-electron energy = -124.891951557349 + Two-electron energy = 38.644839793117 + Nuclear repulsion energy = 10.267788835800 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5402 - 2 -1.4015 - 3 -0.7666 - 4 -0.5864 - 5 -0.5063 - 6 0.2276 - 7 0.3269 - 8 1.0598 - 9 1.1324 - 10 1.1669 - 11 1.2982 - 12 1.4348 - 13 1.4643 - 14 1.9985 - 15 2.0079 + 1 -20.5402 + 2 -1.4015 + 3 -0.7666 + 4 -0.5864 + 5 -0.5063 + 6 0.2276 + 7 0.3269 + 8 1.0598 + 9 1.1324 + 10 1.1669 + 11 1.2982 + 12 1.4348 + 13 1.4643 + 14 1.9985 + 15 2.0079 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.401536D+00 - MO Center= 4.6D-02, -7.7D-14, -8.4D-02, r^2= 4.7D-01 + MO Center= 4.6D-02, 2.8D-14, -8.4D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473959 1 O s 6 0.386061 1 O s 1 -0.207964 1 O s 18 0.177218 3 H s Vector 3 Occ=2.000000D+00 E=-7.666125D-01 - MO Center= -5.8D-02, 1.7D-14, -8.2D-02, r^2= 6.8D-01 + MO Center= -5.8D-02, 1.5D-14, -8.2D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.524552 1 O px 7 0.280781 1 O px 18 0.249851 3 H s 16 -0.233555 2 H s Vector 4 Occ=2.000000D+00 E=-5.864380D-01 - MO Center= -8.1D-03, 1.4D-13, 2.1D-01, r^2= 6.3D-01 + MO Center= -8.1D-03, 9.1D-14, 2.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.566528 1 O pz 9 0.400514 1 O pz @@ -54340,13 +55220,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.150199 2 H s Vector 5 Occ=2.000000D+00 E=-5.063287D-01 - MO Center= 7.2D-03, 2.6D-13, 8.6D-02, r^2= 6.0D-01 + MO Center= 7.2D-03, -2.1D-13, 8.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638959 1 O py 8 0.511951 1 O py Vector 6 Occ=0.000000D+00 E= 2.276130D-01 - MO Center= -2.0D-01, -5.5D-14, -6.5D-01, r^2= 2.6D+00 + MO Center= -2.0D-01, -8.9D-14, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.617329 1 O s 17 -1.208556 2 H s @@ -54354,7 +55234,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.177297 1 O pz Vector 7 Occ=0.000000D+00 E= 3.269121D-01 - MO Center= 2.1D-01, 2.5D-15, -6.2D-01, r^2= 2.8D+00 + MO Center= 2.1D-01, -9.2D-15, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.807520 3 H s 17 -1.421859 2 H s @@ -54362,7 +55242,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.292527 1 O px Vector 8 Occ=0.000000D+00 E= 1.059796D+00 - MO Center= -2.3D-01, 1.1D-14, 1.0D-01, r^2= 1.2D+00 + MO Center= -2.3D-01, -7.9D-15, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.043933 1 O px 16 0.954281 2 H s @@ -54371,7 +55251,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.153412 1 O pz Vector 9 Occ=0.000000D+00 E= 1.132447D+00 - MO Center= -4.1D-02, -4.0D-13, 4.7D-01, r^2= 1.2D+00 + MO Center= -4.1D-02, 2.3D-13, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.208688 1 O s 9 0.960445 1 O pz @@ -54381,13 +55261,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.288519 1 O dzz 10 -0.214891 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.166852D+00 - MO Center= 3.8D-03, 1.4D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 3.8D-03, -3.1D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035873 1 O py 4 -0.963068 1 O py Vector 11 Occ=0.000000D+00 E= 1.298217D+00 - MO Center= -9.3D-02, 2.3D-14, -1.6D-01, r^2= 1.0D+00 + MO Center= -9.3D-02, -3.1D-14, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.854640 1 O px 18 -0.842980 3 H s @@ -54397,7 +55277,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.221803 3 H s 13 0.199333 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.434789D+00 - MO Center= -2.6D-01, 5.4D-14, -2.7D-01, r^2= 1.3D+00 + MO Center= -2.6D-01, 5.2D-15, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.345797 1 O s 2 -1.222731 1 O s @@ -54407,7 +55287,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.333514 1 O dzz 19 -0.317386 3 H s Vector 13 Occ=0.000000D+00 E= 1.464274D+00 - MO Center= 5.5D-01, 3.9D-14, -2.4D-01, r^2= 1.1D+00 + MO Center= 5.5D-01, -9.6D-15, -2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.401957 1 O s 19 -1.608462 3 H s @@ -54417,14 +55297,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.323693 1 O dyy 15 -0.269237 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.998516D+00 - MO Center= 2.8D-03, -7.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.8D-03, 4.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009320 1 O dzz 10 -0.556030 1 O dxx 13 -0.395850 1 O dyy 6 -0.273953 1 O s Vector 15 Occ=0.000000D+00 E= 2.007932D+00 - MO Center= 4.8D-04, -7.6D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 4.8D-04, -1.9D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.717813 1 O dxy 14 -0.221029 1 O dyz @@ -54436,9 +55316,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.736254663253 0.000000000000 -0.290164630099 - 0.000000000000 5.124234590656 0.000000000000 - -0.290164630099 0.000000000000 3.387979927403 + 1.736254663316 0.000000000000 -0.290164630272 + 0.000000000000 5.124234590267 0.000000000000 + -0.290164630272 0.000000000000 3.387979926951 Mulliken analysis of the total density -------------------------------------- @@ -54454,7 +55334,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.041008 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -54487,7 +55367,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.8292180534 A.U. Dipole moment 2.1076779893 Debye(s) - DMX -0.1042318095 DMXEFC 0.0000000000 + DMX -0.1042318096 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.1050991037 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -54509,8 +55389,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -54524,7 +55404,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 30.7s + Forming initial guess at 59.0s Loading old vectors from job with title : @@ -54532,7 +55412,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 30.7s + Starting SCF solution at 59.1s @@ -54547,48 +55427,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9941355339 1.34D-01 5.18D-02 28.8 - 2 -75.9952280462 8.18D-03 3.65D-03 28.8 - 3 -75.9952354984 2.81D-05 1.34D-05 28.9 - 4 -75.9952354985 8.20D-08 4.89D-08 28.9 + 1 -75.9941355339 1.34D-01 5.18D-02 58.8 + 2 -75.9952280461 8.18D-03 3.65D-03 58.8 + 3 -75.9952354984 2.81D-05 1.34D-05 58.9 + 4 -75.9952354985 8.20D-08 4.89D-08 59.0 Final RHF results ------------------ - Total SCF energy = -75.995235498511 - One-electron energy = -124.210772351913 - Two-electron energy = 38.351035850769 - Nuclear repulsion energy = 9.864501002634 + Total SCF energy = -75.995235498497 + One-electron energy = -124.210772351997 + Two-electron energy = 38.351035850801 + Nuclear repulsion energy = 9.864501002699 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5472 - 2 -1.3792 - 3 -0.7452 - 4 -0.5798 - 5 -0.5029 - 6 0.2213 - 7 0.3197 - 8 1.0439 - 9 1.1344 - 10 1.1675 - 11 1.2543 - 12 1.4208 - 13 1.4427 - 14 2.0072 - 15 2.0166 + 1 -20.5472 + 2 -1.3792 + 3 -0.7452 + 4 -0.5798 + 5 -0.5029 + 6 0.2213 + 7 0.3197 + 8 1.0439 + 9 1.1344 + 10 1.1675 + 11 1.2543 + 12 1.4208 + 13 1.4427 + 14 2.0072 + 15 2.0166 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.379207D+00 - MO Center= 4.4D-02, -7.8D-14, -7.5D-02, r^2= 4.8D-01 + MO Center= 4.4D-02, 2.8D-14, -7.5D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474404 1 O s 6 0.405900 1 O s @@ -54602,7 +55482,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.246979 3 H s 16 -0.227814 2 H s Vector 4 Occ=2.000000D+00 E=-5.798446D-01 - MO Center= -1.2D-02, 1.4D-13, 2.0D-01, r^2= 6.5D-01 + MO Center= -1.2D-02, 9.6D-14, 2.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.562115 1 O pz 9 0.402282 1 O pz @@ -54610,13 +55490,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.153262 2 H s Vector 5 Occ=2.000000D+00 E=-5.028973D-01 - MO Center= 7.2D-03, 2.7D-13, 9.0D-02, r^2= 6.0D-01 + MO Center= 7.2D-03, -2.3D-13, 9.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638917 1 O py 8 0.512081 1 O py Vector 6 Occ=0.000000D+00 E= 2.212687D-01 - MO Center= -2.2D-01, -4.9D-14, -6.5D-01, r^2= 2.5D+00 + MO Center= -2.2D-01, -8.3D-14, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.533642 1 O s 17 -1.186353 2 H s @@ -54624,7 +55504,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.191032 1 O pz Vector 7 Occ=0.000000D+00 E= 3.197449D-01 - MO Center= 2.4D-01, 2.6D-15, -6.2D-01, r^2= 2.7D+00 + MO Center= 2.4D-01, -1.0D-14, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.730867 3 H s 17 -1.328929 2 H s @@ -54632,7 +55512,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.303284 1 O px Vector 8 Occ=0.000000D+00 E= 1.043910D+00 - MO Center= -2.8D-01, 1.4D-14, 1.8D-02, r^2= 1.3D+00 + MO Center= -2.8D-01, -8.0D-15, 1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.999283 2 H s 7 0.863083 1 O px @@ -54640,7 +55520,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.312071 1 O dxz 6 0.223584 1 O s Vector 9 Occ=0.000000D+00 E= 1.134428D+00 - MO Center= -8.0D-02, -5.1D-13, 4.7D-01, r^2= 1.2D+00 + MO Center= -8.0D-02, 2.9D-13, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.366754 1 O s 9 0.905423 1 O pz @@ -54650,13 +55530,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.302819 1 O dzz 10 -0.220888 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167458D+00 - MO Center= 4.0D-03, 2.6D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 4.0D-03, -4.0D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035784 1 O py 4 -0.963143 1 O py Vector 11 Occ=0.000000D+00 E= 1.254263D+00 - MO Center= 2.3D-02, -1.1D-14, -1.6D-01, r^2= 1.1D+00 + MO Center= 2.3D-02, -7.0D-14, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.913557 3 H s 7 -0.718558 1 O px @@ -54666,7 +55546,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.178242 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.420774D+00 - MO Center= -1.2D-01, 3.3D-15, -9.8D-02, r^2= 1.2D+00 + MO Center= -1.2D-01, 2.7D-15, -9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.520285 1 O s 7 -1.219861 1 O px @@ -54676,7 +55556,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.350409 1 O dxx 16 -0.152854 2 H s Vector 13 Occ=0.000000D+00 E= 1.442728D+00 - MO Center= 3.7D-01, 8.7D-14, -3.6D-01, r^2= 1.4D+00 + MO Center= 3.7D-01, -8.9D-15, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.633448 1 O s 19 -1.470512 3 H s @@ -54686,14 +55566,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.390202 1 O dzz 13 -0.347272 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.007157D+00 - MO Center= 2.8D-03, -7.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.8D-03, 4.1D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010485 1 O dzz 10 -0.560078 1 O dxx 13 -0.389881 1 O dyy 6 -0.259928 1 O s Vector 15 Occ=0.000000D+00 E= 2.016635D+00 - MO Center= 1.2D-04, -7.4D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.2D-04, -1.9D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.715523 1 O dxy 14 -0.238177 1 O dyz @@ -54705,9 +55585,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.880636686522 0.000000000000 -0.301964360022 - 0.000000000000 5.547168185396 0.000000000000 - -0.301964360022 0.000000000000 3.666531498875 + 1.880636686639 0.000000000000 -0.301964360211 + 0.000000000000 5.547168185383 0.000000000000 + -0.301964360211 0.000000000000 3.666531498744 Mulliken analysis of the total density -------------------------------------- @@ -54723,7 +55603,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.038047 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -54756,9 +55636,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.8447701650 A.U. Dipole moment 2.1472078129 Debye(s) - DMX -0.0967052953 DMXEFC 0.0000000000 + DMX -0.0967052954 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1450290155 DMZEFC 0.0000000000 + DMZ -2.1450290156 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1472078129 DEBYE(S) @@ -54778,8 +55658,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -54793,7 +55673,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 30.9s + Forming initial guess at 59.3s Loading old vectors from job with title : @@ -54801,7 +55681,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 30.9s + Starting SCF solution at 59.3s @@ -54816,48 +55696,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0021090285 1.25D-01 4.90D-02 28.9 - 2 -76.0031028599 8.06D-03 3.70D-03 29.0 - 3 -76.0031104371 3.27D-05 1.55D-05 29.0 - 4 -76.0031104372 2.30D-08 9.10D-09 29.0 + 1 -76.0021090285 1.25D-01 4.90D-02 59.0 + 2 -76.0031028599 8.06D-03 3.70D-03 59.1 + 3 -76.0031104371 3.27D-05 1.55D-05 59.2 + 4 -76.0031104372 2.30D-08 9.10D-09 59.3 Final RHF results ------------------ - Total SCF energy = -76.003110437166 - One-electron energy = -123.568184254549 - Two-electron energy = 38.073286440179 - Nuclear repulsion energy = 9.491787377204 + Total SCF energy = -76.003110437159 + One-electron energy = -123.568184254071 + Two-electron energy = 38.073286439971 + Nuclear repulsion energy = 9.491787376941 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5541 - 2 -1.3587 - 3 -0.7248 - 4 -0.5733 - 5 -0.4999 - 6 0.2143 - 7 0.3118 - 8 1.0273 - 9 1.1345 - 10 1.1678 - 11 1.2120 - 12 1.4014 - 13 1.4355 - 14 2.0159 - 15 2.0253 + 1 -20.5541 + 2 -1.3587 + 3 -0.7248 + 4 -0.5733 + 5 -0.4999 + 6 0.2143 + 7 0.3118 + 8 1.0273 + 9 1.1345 + 10 1.1678 + 11 1.2120 + 12 1.4014 + 13 1.4355 + 14 2.0159 + 15 2.0253 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.358679D+00 - MO Center= 4.3D-02, -7.8D-14, -6.5D-02, r^2= 4.9D-01 + MO Center= 4.3D-02, 2.9D-14, -6.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475095 1 O s 6 0.423906 1 O s @@ -54871,7 +55751,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.244472 3 H s 16 -0.222073 2 H s Vector 4 Occ=2.000000D+00 E=-5.732986D-01 - MO Center= -1.7D-02, 1.4D-13, 1.8D-01, r^2= 6.8D-01 + MO Center= -1.7D-02, 1.0D-13, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557567 1 O pz 9 0.403383 1 O pz @@ -54879,13 +55759,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.156458 2 H s Vector 5 Occ=2.000000D+00 E=-4.998971D-01 - MO Center= 7.1D-03, 2.7D-13, 9.3D-02, r^2= 6.0D-01 + MO Center= 7.1D-03, -2.5D-13, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639256 1 O py 8 0.511796 1 O py Vector 6 Occ=0.000000D+00 E= 2.142517D-01 - MO Center= -2.4D-01, -4.4D-14, -6.4D-01, r^2= 2.5D+00 + MO Center= -2.4D-01, -7.7D-14, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.450842 1 O s 17 -1.162329 2 H s @@ -54893,7 +55773,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.204786 1 O pz Vector 7 Occ=0.000000D+00 E= 3.117743D-01 - MO Center= 2.6D-01, 2.7D-15, -6.2D-01, r^2= 2.7D+00 + MO Center= 2.6D-01, -1.1D-14, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.658241 3 H s 17 -1.241671 2 H s @@ -54901,7 +55781,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.313920 1 O px Vector 8 Occ=0.000000D+00 E= 1.027347D+00 - MO Center= -3.4D-01, 1.7D-14, -6.5D-02, r^2= 1.3D+00 + MO Center= -3.4D-01, -8.7D-15, -6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.031374 2 H s 7 0.693623 1 O px @@ -54910,7 +55790,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.154076 3 H s Vector 9 Occ=0.000000D+00 E= 1.134477D+00 - MO Center= -1.1D-01, -5.8D-13, 4.2D-01, r^2= 1.3D+00 + MO Center= -1.1D-01, 3.1D-13, 4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.502192 1 O s 2 -0.853936 1 O s @@ -54920,13 +55800,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.314579 1 O dzz 19 -0.252087 3 H s Vector 10 Occ=0.000000D+00 E= 1.167845D+00 - MO Center= 4.3D-03, 3.7D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 4.3D-03, 7.9D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035911 1 O py 4 -0.962952 1 O py Vector 11 Occ=0.000000D+00 E= 1.212001D+00 - MO Center= 1.5D-01, -6.8D-14, -1.3D-01, r^2= 1.1D+00 + MO Center= 1.5D-01, -2.0D-13, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.933836 3 H s 5 0.626684 1 O pz @@ -54936,7 +55816,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.154880 1 O px 9 -0.152085 1 O pz Vector 12 Occ=0.000000D+00 E= 1.401360D+00 - MO Center= 4.8D-02, -9.9D-15, -1.2D-02, r^2= 1.3D+00 + MO Center= 4.8D-02, -9.0D-16, -1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.430071 1 O px 3 -1.015754 1 O px @@ -54945,7 +55825,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.207426 1 O pz 10 0.152770 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.435480D+00 - MO Center= 1.6D-01, 9.9D-14, -3.9D-01, r^2= 1.4D+00 + MO Center= 1.6D-01, -6.8D-15, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.738464 1 O s 2 -1.479775 1 O s @@ -54955,14 +55835,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.316660 1 O dyy 16 -0.307648 2 H s Vector 14 Occ=0.000000D+00 E= 2.015859D+00 - MO Center= 2.7D-03, -7.3D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.7D-03, 4.1D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010955 1 O dzz 10 -0.563636 1 O dxx 13 -0.385669 1 O dyy 6 -0.243004 1 O s Vector 15 Occ=0.000000D+00 E= 2.025293D+00 - MO Center= -1.3D-04, -8.0D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.3D-04, -1.9D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.713486 1 O dxy 14 -0.252435 1 O dyz @@ -54974,9 +55854,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.030804552276 0.000000000000 -0.313764088458 - 0.000000000000 5.986928763127 0.000000000000 - -0.313764088458 0.000000000000 3.956124210851 + 2.030804552453 0.000000000000 -0.313764088662 + 0.000000000000 5.986928763521 0.000000000000 + -0.313764088662 0.000000000000 3.956124211067 Mulliken analysis of the total density -------------------------------------- @@ -54992,7 +55872,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.034867 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -55017,19 +55897,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8587607731 A.U. + Dipole moment 0.8587607732 A.U. DMX -0.0348672562 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8580526440 DMZEFC 0.0000000000 + DMZ -0.8580526441 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8587607731 A.U. + Total dipole 0.8587607732 A.U. - Dipole moment 2.1827686605 Debye(s) - DMX -0.0886243951 DMXEFC 0.0000000000 + Dipole moment 2.1827686606 Debye(s) + DMX -0.0886243952 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.1809687623 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1827686605 DEBYE(S) + Total dipole 2.1827686606 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -55047,8 +55927,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -55062,7 +55942,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 31.0s + Forming initial guess at 59.6s Loading old vectors from job with title : @@ -55070,7 +55950,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 31.0s + Starting SCF solution at 59.6s @@ -55085,62 +55965,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0037286741 1.17D-01 5.10D-02 29.1 - 2 -76.0046341449 7.92D-03 3.74D-03 29.1 - 3 -76.0046418152 3.50D-05 1.79D-05 29.1 - 4 -76.0046418153 2.71D-08 1.05D-08 29.2 + 1 -76.0037286741 1.17D-01 5.10D-02 59.3 + 2 -76.0046341449 7.92D-03 3.74D-03 59.4 + 3 -76.0046418152 3.50D-05 1.79D-05 59.5 + 4 -76.0046418153 2.71D-08 1.05D-08 59.6 Final RHF results ------------------ - Total SCF energy = -76.004641815291 - One-electron energy = -122.961100223135 - Two-electron energy = 37.810169543136 - Nuclear repulsion energy = 9.146288864707 + Total SCF energy = -76.004641815284 + One-electron energy = -122.961100223664 + Two-electron energy = 37.810169543368 + Nuclear repulsion energy = 9.146288865013 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5609 - 2 -1.3399 - 3 -0.7054 - 4 -0.5668 - 5 -0.4973 - 6 0.2066 - 7 0.3030 - 8 1.0109 - 9 1.1300 - 10 1.1681 - 11 1.1752 - 12 1.3856 - 13 1.4318 - 14 2.0244 - 15 2.0338 + 1 -20.5609 + 2 -1.3399 + 3 -0.7054 + 4 -0.5668 + 5 -0.4973 + 6 0.2066 + 7 0.3030 + 8 1.0109 + 9 1.1300 + 10 1.1681 + 11 1.1752 + 12 1.3856 + 13 1.4318 + 14 2.0244 + 15 2.0338 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.339905D+00 - MO Center= 4.1D-02, -7.8D-14, -5.4D-02, r^2= 5.0D-01 + MO Center= 4.1D-02, 2.8D-14, -5.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476092 1 O s 6 0.440137 1 O s 1 -0.209920 1 O s Vector 3 Occ=2.000000D+00 E=-7.054264D-01 - MO Center= -4.1D-02, 1.6D-14, -9.6D-02, r^2= 7.8D-01 + MO Center= -4.1D-02, 1.7D-14, -9.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504085 1 O px 7 0.304617 1 O px 18 0.242249 3 H s 16 -0.216289 2 H s Vector 4 Occ=2.000000D+00 E=-5.667997D-01 - MO Center= -2.3D-02, 1.4D-13, 1.6D-01, r^2= 7.1D-01 + MO Center= -2.3D-02, 1.1D-13, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.552881 1 O pz 9 0.403890 1 O pz @@ -55148,13 +56028,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.159736 2 H s Vector 5 Occ=2.000000D+00 E=-4.973221D-01 - MO Center= 7.1D-03, 2.8D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= 7.1D-03, -2.7D-13, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639926 1 O py 8 0.511149 1 O py Vector 6 Occ=0.000000D+00 E= 2.065930D-01 - MO Center= -2.6D-01, -3.9D-14, -6.4D-01, r^2= 2.5D+00 + MO Center= -2.6D-01, -7.1D-14, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.369372 1 O s 17 -1.136548 2 H s @@ -55162,7 +56042,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.218431 1 O pz Vector 7 Occ=0.000000D+00 E= 3.030411D-01 - MO Center= 2.9D-01, 2.7D-15, -6.2D-01, r^2= 2.6D+00 + MO Center= 2.9D-01, -1.1D-14, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.588917 3 H s 17 -1.159979 2 H s @@ -55170,7 +56050,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.324300 1 O px Vector 8 Occ=0.000000D+00 E= 1.010911D+00 - MO Center= -4.0D-01, 2.0D-14, -1.5D-01, r^2= 1.4D+00 + MO Center= -4.0D-01, -9.9D-15, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.055569 2 H s 17 -0.746804 2 H s @@ -55179,7 +56059,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.234662 3 H s Vector 9 Occ=0.000000D+00 E= 1.129966D+00 - MO Center= -9.5D-02, -4.5D-13, 2.2D-01, r^2= 1.5D+00 + MO Center= -9.5D-02, 1.9D-13, 2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.537785 1 O s 2 -0.884175 1 O s @@ -55189,13 +56069,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.371924 1 O dyy 7 -0.319239 1 O px Vector 10 Occ=0.000000D+00 E= 1.168053D+00 - MO Center= 4.4D-03, 4.3D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 4.4D-03, 2.3D-12, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036227 1 O py 4 -0.962530 1 O py Vector 11 Occ=0.000000D+00 E= 1.175186D+00 - MO Center= 2.4D-01, 1.1D-13, 5.0D-02, r^2= 1.1D+00 + MO Center= 2.4D-01, -2.2D-12, 5.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.831353 3 H s 5 0.740514 1 O pz @@ -55205,7 +56085,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.245646 3 H s 2 0.173141 1 O s Vector 12 Occ=0.000000D+00 E= 1.385615D+00 - MO Center= 8.4D-02, -9.0D-15, 4.3D-02, r^2= 1.3D+00 + MO Center= 8.4D-02, -1.5D-16, 4.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.491846 1 O px 3 -1.027455 1 O px @@ -55213,7 +56093,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.250913 3 H s Vector 13 Occ=0.000000D+00 E= 1.431758D+00 - MO Center= 8.2D-02, 9.9D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= 8.2D-02, -1.0D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.572340 1 O s 2 -1.427840 1 O s @@ -55223,14 +56103,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.327882 2 H s 13 -0.290714 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.024415D+00 - MO Center= 2.7D-03, -7.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.7D-03, 3.9D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010885 1 O dzz 10 -0.567117 1 O dxx 13 -0.382487 1 O dyy 6 -0.224823 1 O s Vector 15 Occ=0.000000D+00 E= 2.033757D+00 - MO Center= -2.8D-04, -7.9D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.8D-04, -1.9D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.711723 1 O dxy 14 -0.264139 1 O dyz @@ -55242,9 +56122,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.186758260517 0.000000000000 -0.325563815407 - 0.000000000000 6.443516323847 0.000000000000 - -0.325563815407 0.000000000000 4.256758063330 + 2.186758260352 0.000000000000 -0.325563815597 + 0.000000000000 6.443516323491 0.000000000000 + -0.325563815597 0.000000000000 4.256758063139 Mulliken analysis of the total density -------------------------------------- @@ -55260,7 +56140,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.031519 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -55293,9 +56173,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.8711009127 A.U. Dipole moment 2.2141344038 Debye(s) - DMX -0.0801134607 DMXEFC 0.0000000000 + DMX -0.0801134608 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2126845667 DMZEFC 0.0000000000 + DMZ -2.2126845666 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2141344038 DEBYE(S) @@ -55315,8 +56195,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -55330,7 +56210,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 31.2s + Forming initial guess at 59.9s Loading old vectors from job with title : @@ -55338,7 +56218,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 31.2s + Starting SCF solution at 59.9s @@ -55353,62 +56233,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0003503172 1.09D-01 4.77D-02 29.2 - 2 -76.0011768264 7.77D-03 3.75D-03 29.2 - 3 -76.0011845167 3.93D-05 2.01D-05 29.3 - 4 -76.0011845169 3.30D-08 1.38D-08 29.3 + 1 -76.0003503172 1.09D-01 4.77D-02 59.6 + 2 -76.0011768264 7.77D-03 3.75D-03 59.7 + 3 -76.0011845167 3.93D-05 2.01D-05 59.8 + 4 -76.0011845168 3.30D-08 1.38D-08 59.9 Final RHF results ------------------ - Total SCF energy = -76.001184516851 - One-electron energy = -122.386709017207 - Two-electron energy = 37.560402248635 - Nuclear repulsion energy = 8.825122251721 + Total SCF energy = -76.001184516843 + One-electron energy = -122.386709017211 + Two-electron energy = 37.560402248643 + Nuclear repulsion energy = 8.825122251725 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5676 - 2 -1.3228 - 3 -0.6870 - 4 -0.5603 - 5 -0.4952 - 6 0.1983 - 7 0.2936 - 8 0.9952 - 9 1.1122 - 10 1.1535 - 11 1.1681 - 12 1.3743 - 13 1.4291 - 14 2.0327 - 15 2.0419 + 1 -20.5676 + 2 -1.3228 + 3 -0.6870 + 4 -0.5603 + 5 -0.4952 + 6 0.1983 + 7 0.2936 + 8 0.9952 + 9 1.1122 + 10 1.1535 + 11 1.1681 + 12 1.3743 + 13 1.4291 + 14 2.0327 + 15 2.0419 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.322818D+00 - MO Center= 3.9D-02, -7.9D-14, -4.3D-02, r^2= 5.1D-01 + MO Center= 3.9D-02, 3.0D-14, -4.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477418 1 O s 6 0.454672 1 O s 1 -0.210934 1 O s Vector 3 Occ=2.000000D+00 E=-6.869964D-01 - MO Center= -3.3D-02, 1.5D-14, -1.0D-01, r^2= 8.1D-01 + MO Center= -3.3D-02, 1.8D-14, -1.0D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497917 1 O px 7 0.310554 1 O px 18 0.240246 3 H s 16 -0.210434 2 H s Vector 4 Occ=2.000000D+00 E=-5.603476D-01 - MO Center= -3.0D-02, 1.3D-13, 1.4D-01, r^2= 7.3D-01 + MO Center= -3.0D-02, 1.1D-13, 1.4D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.548051 1 O pz 9 0.403869 1 O pz @@ -55416,13 +56296,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.159108 1 O s Vector 5 Occ=2.000000D+00 E=-4.951631D-01 - MO Center= 7.0D-03, 2.9D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 7.0D-03, -2.9D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640882 1 O py 8 0.510189 1 O py Vector 6 Occ=0.000000D+00 E= 1.983412D-01 - MO Center= -2.8D-01, -3.4D-14, -6.3D-01, r^2= 2.5D+00 + MO Center= -2.8D-01, -6.4D-14, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.289676 1 O s 17 -1.109170 2 H s @@ -55430,7 +56310,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.231842 1 O pz Vector 7 Occ=0.000000D+00 E= 2.935962D-01 - MO Center= 3.1D-01, 2.8D-15, -6.1D-01, r^2= 2.6D+00 + MO Center= 3.1D-01, -1.2D-14, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.522363 3 H s 17 -1.083805 2 H s @@ -55438,7 +56318,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.334307 1 O px Vector 8 Occ=0.000000D+00 E= 9.952303D-01 - MO Center= -4.8D-01, 2.3D-14, -2.2D-01, r^2= 1.4D+00 + MO Center= -4.8D-01, -1.1D-14, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.075030 2 H s 17 -0.858023 2 H s @@ -55447,7 +56327,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.291735 3 H s 2 -0.151788 1 O s Vector 9 Occ=0.000000D+00 E= 1.112247D+00 - MO Center= 9.8D-02, -3.5D-14, -2.1D-01, r^2= 1.5D+00 + MO Center= 9.8D-02, 3.7D-15, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.194169 1 O s 18 1.003054 3 H s @@ -55457,7 +56337,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.337506 1 O dyy 15 -0.228857 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.153465D+00 - MO Center= 1.5D-01, -1.3D-12, 4.6D-01, r^2= 9.9D-01 + MO Center= 1.5D-01, 1.8D-12, 4.6D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.329495 1 O s 5 -0.831148 1 O pz @@ -55467,13 +56347,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.164276 2 H s 7 0.155036 1 O px Vector 11 Occ=0.000000D+00 E= 1.168112D+00 - MO Center= 4.6D-03, 9.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 4.6D-03, -1.6D-12, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036706 1 O py 4 -0.961909 1 O py Vector 12 Occ=0.000000D+00 E= 1.374266D+00 - MO Center= 8.6D-02, -9.2D-15, 9.0D-02, r^2= 1.3D+00 + MO Center= 8.6D-02, 2.3D-16, 9.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.513129 1 O px 3 -1.023890 1 O px @@ -55481,7 +56361,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.157926 3 H s 6 0.150614 1 O s Vector 13 Occ=0.000000D+00 E= 1.429095D+00 - MO Center= 5.0D-02, 9.6D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= 5.0D-02, -1.1D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.388926 1 O s 2 -1.373418 1 O s @@ -55491,14 +56371,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.340568 2 H s 18 -0.291681 3 H s Vector 14 Occ=0.000000D+00 E= 2.032669D+00 - MO Center= 2.6D-03, -7.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.6D-03, 3.9D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010391 1 O dzz 10 -0.570770 1 O dxx 13 -0.379816 1 O dyy 6 -0.206462 1 O s Vector 15 Occ=0.000000D+00 E= 2.041905D+00 - MO Center= -3.6D-04, -7.6D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -3.6D-04, -1.9D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.710237 1 O dxy 14 -0.273610 1 O dyz @@ -55510,9 +56390,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.348497811244 0.000000000000 -0.337363540870 - 0.000000000000 6.916930867558 0.000000000000 - -0.337363540870 0.000000000000 4.568433056314 + 2.348497811131 0.000000000000 -0.337363541075 + 0.000000000000 6.916930867626 0.000000000000 + -0.337363541075 0.000000000000 4.568433056495 Mulliken analysis of the total density -------------------------------------- @@ -55528,7 +56408,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.028045 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -55553,19 +56433,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8817383456 A.U. + Dipole moment 0.8817383455 A.U. DMX -0.0280450147 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8812922258 DMZEFC 0.0000000000 + DMZ -0.8812922257 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8817383456 A.U. + Total dipole 0.8817383455 A.U. - Dipole moment 2.2411722655 Debye(s) + Dipole moment 2.2411722654 Debye(s) DMX -0.0712838558 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2400383335 DMZEFC 0.0000000000 + DMZ -2.2400383334 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2411722655 DEBYE(S) + Total dipole 2.2411722654 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -55583,8 +56463,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -55598,7 +56478,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 31.4s + Forming initial guess at 60.2s Loading old vectors from job with title : @@ -55606,7 +56486,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 31.4s + Starting SCF solution at 60.2s @@ -55621,62 +56501,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9930603631 1.02D-01 4.39D-02 29.4 - 2 -75.9938160526 7.64D-03 3.76D-03 29.4 - 3 -75.9938238050 4.43D-05 2.17D-05 29.4 - 4 -75.9938238052 4.37D-08 1.75D-08 29.5 + 1 -75.9930603631 1.02D-01 4.39D-02 59.9 + 2 -75.9938160526 7.64D-03 3.76D-03 60.0 + 3 -75.9938238050 4.43D-05 2.17D-05 60.1 + 4 -75.9938238052 4.37D-08 1.75D-08 60.2 Final RHF results ------------------ - Total SCF energy = -75.993823805178 - One-electron energy = -121.842461904838 - Two-electron energy = 37.322839470210 - Nuclear repulsion energy = 8.525798629451 + Total SCF energy = -75.993823805164 + One-electron energy = -121.842461904374 + Two-electron energy = 37.322839470016 + Nuclear repulsion energy = 8.525798629194 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5742 - 2 -1.3073 - 3 -0.6695 - 4 -0.5539 - 5 -0.4934 - 6 0.1896 - 7 0.2835 - 8 0.9808 - 9 1.0827 - 10 1.1461 - 11 1.1680 - 12 1.3664 - 13 1.4269 - 14 2.0405 - 15 2.0496 + 1 -20.5742 + 2 -1.3073 + 3 -0.6695 + 4 -0.5539 + 5 -0.4934 + 6 0.1896 + 7 0.2835 + 8 0.9808 + 9 1.0827 + 10 1.1461 + 11 1.1680 + 12 1.3664 + 13 1.4269 + 14 2.0405 + 15 2.0496 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.307346D+00 - MO Center= 3.7D-02, -7.9D-14, -3.2D-02, r^2= 5.2D-01 + MO Center= 3.7D-02, 3.2D-14, -3.2D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479076 1 O s 6 0.467600 1 O s 1 -0.212053 1 O s Vector 3 Occ=2.000000D+00 E=-6.695209D-01 - MO Center= -2.4D-02, 1.5D-14, -1.0D-01, r^2= 8.4D-01 + MO Center= -2.4D-02, 1.9D-14, -1.0D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.492032 1 O px 7 0.315657 1 O px 18 0.238420 3 H s 16 -0.204487 2 H s Vector 4 Occ=2.000000D+00 E=-5.539415D-01 - MO Center= -3.8D-02, 1.3D-13, 1.3D-01, r^2= 7.7D-01 + MO Center= -3.8D-02, 1.2D-13, 1.3D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.543078 1 O pz 9 0.403376 1 O pz @@ -55684,13 +56564,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.156763 1 O s Vector 5 Occ=2.000000D+00 E=-4.934068D-01 - MO Center= 6.9D-03, 3.0D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 6.9D-03, -3.1D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642079 1 O py 8 0.508961 1 O py Vector 6 Occ=0.000000D+00 E= 1.895598D-01 - MO Center= -3.0D-01, -3.0D-14, -6.3D-01, r^2= 2.5D+00 + MO Center= -3.0D-01, -5.8D-14, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.212175 1 O s 17 -1.080445 2 H s @@ -55698,15 +56578,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.244907 1 O pz Vector 7 Occ=0.000000D+00 E= 2.835001D-01 - MO Center= 3.3D-01, 2.8D-15, -6.1D-01, r^2= 2.6D+00 + MO Center= 3.3D-01, -1.2D-14, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.458220 3 H s 17 -1.013111 2 H s - 7 -0.787555 1 O px 6 -0.343966 1 O s - 3 -0.343848 1 O px + 7 -0.787555 1 O px 3 -0.343848 1 O px + 6 -0.343966 1 O s Vector 8 Occ=0.000000D+00 E= 9.807544D-01 - MO Center= -5.6D-01, 2.6D-14, -3.0D-01, r^2= 1.4D+00 + MO Center= -5.6D-01, -1.2D-14, -3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.092051 2 H s 17 -0.952148 2 H s @@ -55716,7 +56596,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.166506 1 O s Vector 9 Occ=0.000000D+00 E= 1.082693D+00 - MO Center= 3.1D-01, 7.5D-14, -3.8D-01, r^2= 1.3D+00 + MO Center= 3.1D-01, -8.4D-15, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.100383 3 H s 6 0.872302 1 O s @@ -55726,7 +56606,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.198393 1 O pz 5 0.176092 1 O pz Vector 10 Occ=0.000000D+00 E= 1.146145D+00 - MO Center= 3.8D-02, -1.4D-12, 6.0D-01, r^2= 9.8D-01 + MO Center= 3.8D-02, 1.4D-12, 6.0D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.679866 1 O s 2 -0.816075 1 O s @@ -55735,13 +56615,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.266682 1 O dyy 18 -0.180932 3 H s Vector 11 Occ=0.000000D+00 E= 1.168049D+00 - MO Center= 4.7D-03, 9.9D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 4.7D-03, -1.1D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037323 1 O py 4 -0.961120 1 O py Vector 12 Occ=0.000000D+00 E= 1.366432D+00 - MO Center= 7.9D-02, -8.8D-15, 1.3D-01, r^2= 1.3D+00 + MO Center= 7.9D-02, 4.9D-16, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.513762 1 O px 3 -1.015891 1 O px @@ -55749,7 +56629,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.211563 1 O s Vector 13 Occ=0.000000D+00 E= 1.426904D+00 - MO Center= 3.3D-02, 9.3D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= 3.3D-02, -1.2D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.209799 1 O s 2 -1.321080 1 O s @@ -55759,14 +56639,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.350069 2 H s 18 -0.306448 3 H s Vector 14 Occ=0.000000D+00 E= 2.040507D+00 - MO Center= 2.6D-03, -7.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.6D-03, 3.8D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009557 1 O dzz 10 -0.574747 1 O dxx 13 -0.377283 1 O dyy 6 -0.188610 1 O s Vector 15 Occ=0.000000D+00 E= 2.049646D+00 - MO Center= -3.6D-04, -7.6D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -3.6D-04, -1.9D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.709017 1 O dxy 14 -0.281146 1 O dyz @@ -55778,9 +56658,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.516023204457 0.000000000000 -0.349163264846 - 0.000000000000 7.407172394258 0.000000000000 - -0.349163264846 0.000000000000 4.891149189801 + 2.516023204400 0.000000000000 -0.349163265067 + 0.000000000000 7.407172394781 0.000000000000 + -0.349163265067 0.000000000000 4.891149190381 Mulliken analysis of the total density -------------------------------------- @@ -55796,7 +56676,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.024486 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -55821,19 +56701,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8906563673 A.U. + Dipole moment 0.8906563672 A.U. DMX -0.0244862798 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8903197103 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8906563673 A.U. + Total dipole 0.8906563672 A.U. - Dipole moment 2.2638397870 Debye(s) - DMX -0.0622383855 DMXEFC 0.0000000000 + Dipole moment 2.2638397869 Debye(s) + DMX -0.0622383856 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2629840840 DMZEFC 0.0000000000 + DMZ -2.2629840839 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2638397870 DEBYE(S) + Total dipole 2.2638397869 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -55851,8 +56731,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -55866,7 +56746,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 31.5s + Forming initial guess at 60.5s Loading old vectors from job with title : @@ -55874,7 +56754,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 31.5s + Starting SCF solution at 60.5s @@ -55889,62 +56769,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9827305694 9.56D-02 4.16D-02 29.5 - 2 -75.9834225243 7.45D-03 3.75D-03 29.5 - 3 -75.9834302769 4.85D-05 2.34D-05 29.6 - 4 -75.9834302771 5.11D-08 2.10D-08 29.6 + 1 -75.9827305694 9.56D-02 4.16D-02 60.2 + 2 -75.9834225243 7.45D-03 3.75D-03 60.3 + 3 -75.9834302769 4.85D-05 2.34D-05 60.3 + 4 -75.9834302771 5.11D-08 2.10D-08 60.4 Final RHF results ------------------ - Total SCF energy = -75.983430277096 - One-electron energy = -121.326057840213 - Two-electron energy = 37.096469487309 - Nuclear repulsion energy = 8.246158075807 + Total SCF energy = -75.983430277099 + One-electron energy = -121.326057840609 + Two-electron energy = 37.096469487496 + Nuclear repulsion energy = 8.246158076014 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5806 - 2 -1.2934 - 3 -0.6530 - 4 -0.5476 - 5 -0.4920 - 6 0.1803 - 7 0.2728 - 8 0.9678 - 9 1.0525 - 10 1.1424 - 11 1.1679 - 12 1.3612 - 13 1.4249 - 14 2.0479 - 15 2.0569 + 1 -20.5806 + 2 -1.2934 + 3 -0.6530 + 4 -0.5476 + 5 -0.4920 + 6 0.1803 + 7 0.2728 + 8 0.9678 + 9 1.0525 + 10 1.1424 + 11 1.1679 + 12 1.3612 + 13 1.4249 + 14 2.0479 + 15 2.0569 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.293405D+00 - MO Center= 3.5D-02, -8.0D-14, -2.1D-02, r^2= 5.2D-01 + MO Center= 3.5D-02, 3.3D-14, -2.1D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481048 1 O s 6 0.479020 1 O s 1 -0.213242 1 O s Vector 3 Occ=2.000000D+00 E=-6.529730D-01 - MO Center= -1.4D-02, 1.4D-14, -1.1D-01, r^2= 8.8D-01 + MO Center= -1.4D-02, 2.0D-14, -1.1D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486401 1 O px 7 0.320001 1 O px 18 0.236736 3 H s 16 -0.198437 2 H s Vector 4 Occ=2.000000D+00 E=-5.475812D-01 - MO Center= -4.6D-02, 1.3D-13, 1.1D-01, r^2= 8.0D-01 + MO Center= -4.6D-02, 1.2D-13, 1.1D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537962 1 O pz 9 0.402456 1 O pz @@ -55952,13 +56832,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.154281 1 O s Vector 5 Occ=2.000000D+00 E=-4.920358D-01 - MO Center= 6.8D-03, 3.0D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= 6.8D-03, -3.2D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643478 1 O py 8 0.507507 1 O py Vector 6 Occ=0.000000D+00 E= 1.803246D-01 - MO Center= -3.1D-01, -2.6D-14, -6.2D-01, r^2= 2.4D+00 + MO Center= -3.1D-01, -5.2D-14, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.137248 1 O s 17 -1.050690 2 H s @@ -55966,7 +56846,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.257526 1 O pz Vector 7 Occ=0.000000D+00 E= 2.728222D-01 - MO Center= 3.4D-01, 2.7D-15, -6.0D-01, r^2= 2.5D+00 + MO Center= 3.4D-01, -1.2D-14, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.396286 3 H s 17 -0.947833 2 H s @@ -55974,17 +56854,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.335367 1 O s Vector 8 Occ=0.000000D+00 E= 9.677607D-01 - MO Center= -6.5D-01, 2.9D-14, -3.7D-01, r^2= 1.4D+00 + MO Center= -6.5D-01, -1.4D-14, -3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.108362 2 H s 17 -1.032356 2 H s - 18 -0.396947 3 H s 6 0.396929 1 O s + 6 0.396929 1 O s 18 -0.396947 3 H s 19 0.340102 3 H s 12 0.309446 1 O dxz 3 0.185421 1 O px 2 -0.180542 1 O s 7 0.179128 1 O px Vector 9 Occ=0.000000D+00 E= 1.052502D+00 - MO Center= 4.4D-01, 7.4D-14, -4.2D-01, r^2= 1.3D+00 + MO Center= 4.4D-01, -5.1D-15, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.125226 3 H s 19 -0.823369 3 H s @@ -55994,23 +56874,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.230378 1 O dyy 12 -0.171922 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.142433D+00 - MO Center= 5.3D-04, -1.5D-12, 6.2D-01, r^2= 1.0D+00 + MO Center= 5.3D-04, 1.3D-12, 6.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.837617 1 O s 2 -0.908159 1 O s 5 -0.747127 1 O pz 9 0.663641 1 O pz - 15 -0.337576 1 O dzz 10 -0.337196 1 O dxx + 10 -0.337196 1 O dxx 15 -0.337576 1 O dzz 13 -0.306995 1 O dyy 17 -0.197568 2 H s 19 -0.154649 3 H s Vector 11 Occ=0.000000D+00 E= 1.167883D+00 - MO Center= 4.9D-03, 1.0D-12, 1.2D-01, r^2= 1.1D+00 + MO Center= 4.9D-03, -1.1D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038054 1 O py 4 -0.960190 1 O py Vector 12 Occ=0.000000D+00 E= 1.361247D+00 - MO Center= 7.0D-02, -8.8D-15, 1.7D-01, r^2= 1.3D+00 + MO Center= 7.0D-02, 8.0D-16, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.501994 1 O px 3 -1.006756 1 O px @@ -56018,7 +56898,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.234305 1 O s Vector 13 Occ=0.000000D+00 E= 1.424887D+00 - MO Center= 2.2D-02, 9.1D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 2.2D-02, -1.3D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.038024 1 O s 2 -1.270951 1 O s @@ -56028,14 +56908,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.357544 2 H s 18 -0.315754 3 H s Vector 14 Occ=0.000000D+00 E= 2.047852D+00 - MO Center= 2.5D-03, -7.0D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 2.5D-03, 3.7D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008450 1 O dzz 10 -0.579142 1 O dxx 13 -0.374611 1 O dyy 6 -0.171679 1 O s Vector 15 Occ=0.000000D+00 E= 2.056913D+00 - MO Center= -3.1D-04, -8.0D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -3.1D-04, -1.9D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.708042 1 O dxy 14 -0.287024 1 O dyz @@ -56047,9 +56927,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.689334440156 0.000000000000 -0.360962987335 - 0.000000000000 7.914240903948 0.000000000000 - -0.360962987335 0.000000000000 5.224906463792 + 2.689334439710 0.000000000000 -0.360962987541 + 0.000000000000 7.914240903641 0.000000000000 + -0.360962987541 0.000000000000 5.224906463931 Mulliken analysis of the total density -------------------------------------- @@ -56065,7 +56945,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.020881 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -56090,19 +56970,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8978717856 A.U. - DMX -0.0208813106 DMXEFC 0.0000000000 + Dipole moment 0.8978717855 A.U. + DMX -0.0208813107 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8976289401 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8978717856 A.U. + Total dipole 0.8978717855 A.U. - Dipole moment 2.2821796896 Debye(s) - DMX -0.0530753987 DMXEFC 0.0000000000 + Dipole moment 2.2821796894 Debye(s) + DMX -0.0530753988 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2815624334 DMZEFC 0.0000000000 + DMZ -2.2815624333 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2821796896 DEBYE(S) + Total dipole 2.2821796894 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -56120,8 +57000,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -56135,7 +57015,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 31.7s + Forming initial guess at 60.8s Loading old vectors from job with title : @@ -56143,7 +57023,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 31.7s + Starting SCF solution at 60.8s @@ -56158,55 +57038,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9700614397 8.97D-02 3.97D-02 29.6 - 2 -75.9706956973 7.24D-03 3.69D-03 29.7 - 3 -75.9707033540 5.35D-05 2.52D-05 29.7 - 4 -75.9707033543 5.90D-08 2.41D-08 29.8 + 1 -75.9700614397 8.97D-02 3.97D-02 60.5 + 2 -75.9706956973 7.24D-03 3.69D-03 60.5 + 3 -75.9707033539 5.35D-05 2.52D-05 60.6 + 4 -75.9707033543 5.90D-08 2.41D-08 60.7 Final RHF results ------------------ - Total SCF energy = -75.970703354261 - One-electron energy = -120.835427081618 - Two-electron energy = 36.880406797307 - Nuclear repulsion energy = 7.984316930050 + Total SCF energy = -75.970703354253 + One-electron energy = -120.835427081572 + Two-electron energy = 36.880406797304 + Nuclear repulsion energy = 7.984316930015 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5868 - 2 -1.2809 - 3 -0.6373 - 4 -0.5413 - 5 -0.4910 - 6 0.1707 - 7 0.2616 - 8 0.9564 - 9 1.0250 - 10 1.1392 - 11 1.1676 - 12 1.3580 - 13 1.4228 - 14 2.0547 - 15 2.0637 + 1 -20.5868 + 2 -1.2809 + 3 -0.6373 + 4 -0.5413 + 5 -0.4910 + 6 0.1707 + 7 0.2616 + 8 0.9564 + 9 1.0250 + 10 1.1392 + 11 1.1676 + 12 1.3580 + 13 1.4228 + 14 2.0547 + 15 2.0637 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.280903D+00 - MO Center= 3.3D-02, -8.0D-14, -9.9D-03, r^2= 5.3D-01 + MO Center= 3.3D-02, 3.5D-14, -9.9D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.489032 1 O s 2 0.483303 1 O s 1 -0.214469 1 O s Vector 3 Occ=2.000000D+00 E=-6.373203D-01 - MO Center= -3.1D-03, 1.4D-14, -1.1D-01, r^2= 9.1D-01 + MO Center= -3.1D-03, 2.1D-14, -1.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.480997 1 O px 7 0.323651 1 O px @@ -56221,13 +57101,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.155651 2 H s 2 0.151652 1 O s Vector 5 Occ=2.000000D+00 E=-4.910287D-01 - MO Center= 6.7D-03, 3.1D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= 6.7D-03, -3.4D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645041 1 O py 8 0.505868 1 O py Vector 6 Occ=0.000000D+00 E= 1.707193D-01 - MO Center= -3.2D-01, -2.3D-14, -6.1D-01, r^2= 2.4D+00 + MO Center= -3.2D-01, -4.6D-14, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.065212 1 O s 17 -1.020267 2 H s @@ -56235,7 +57115,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.269619 1 O pz Vector 7 Occ=0.000000D+00 E= 2.616390D-01 - MO Center= 3.6D-01, 2.6D-15, -5.9D-01, r^2= 2.5D+00 + MO Center= 3.6D-01, -1.1D-14, -5.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.336487 3 H s 17 -0.887856 2 H s @@ -56243,7 +57123,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.324868 1 O s Vector 8 Occ=0.000000D+00 E= 9.563741D-01 - MO Center= -7.4D-01, 3.3D-14, -4.3D-01, r^2= 1.4D+00 + MO Center= -7.4D-01, -1.5D-14, -4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.125160 2 H s 17 -1.101203 2 H s @@ -56253,7 +57133,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.161534 1 O pz Vector 9 Occ=0.000000D+00 E= 1.024991D+00 - MO Center= 5.6D-01, 6.1D-14, -4.5D-01, r^2= 1.2D+00 + MO Center= 5.6D-01, -5.0D-15, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.140164 3 H s 19 -0.909095 3 H s @@ -56263,7 +57143,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.201413 1 O px 12 -0.186971 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.139237D+00 - MO Center= -1.3D-02, -1.5D-12, 6.2D-01, r^2= 1.1D+00 + MO Center= -1.3D-02, 1.3D-12, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.939960 1 O s 2 -0.965539 1 O s @@ -56273,13 +57153,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.201166 3 H s Vector 11 Occ=0.000000D+00 E= 1.167631D+00 - MO Center= 4.9D-03, 1.1D-12, 1.2D-01, r^2= 1.1D+00 + MO Center= 4.9D-03, -1.1D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038878 1 O py 4 -0.959145 1 O py Vector 12 Occ=0.000000D+00 E= 1.358021D+00 - MO Center= 6.0D-02, -8.6D-15, 2.0D-01, r^2= 1.3D+00 + MO Center= 6.0D-02, 1.7D-15, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.482561 1 O px 3 -0.997826 1 O px @@ -56287,7 +57167,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.235648 1 O s 12 0.153958 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.422814D+00 - MO Center= 1.4D-02, 8.7D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 1.4D-02, -1.6D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.874294 1 O s 2 -1.222948 1 O s @@ -56297,14 +57177,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.363390 2 H s 18 -0.322196 3 H s Vector 14 Occ=0.000000D+00 E= 2.054655D+00 - MO Center= 2.5D-03, -6.9D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 2.5D-03, 3.6D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007111 1 O dzz 10 -0.584025 1 O dxx 13 -0.371585 1 O dyy 6 -0.155898 1 O s Vector 15 Occ=0.000000D+00 E= 2.063662D+00 - MO Center= -2.1D-04, -7.9D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -2.1D-04, -1.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.707286 1 O dxy 14 -0.291502 1 O dyz @@ -56316,9 +57196,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.868431518342 0.000000000000 -0.372762708338 - 0.000000000000 8.438136396628 0.000000000000 - -0.372762708338 0.000000000000 5.569704878287 + 2.868431517945 0.000000000000 -0.372762708559 + 0.000000000000 8.438136396794 0.000000000000 + -0.372762708559 0.000000000000 5.569704878849 Mulliken analysis of the total density -------------------------------------- @@ -56334,7 +57214,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.017268 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -56359,19 +57239,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9034322626 A.U. + Dipole moment 0.9034322625 A.U. DMX -0.0172684288 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9032672110 DMZEFC 0.0000000000 + DMZ -0.9032672109 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9034322626 A.U. + Total dipole 0.9034322625 A.U. - Dipole moment 2.2963131192 Debye(s) + Dipole moment 2.2963131191 Debye(s) DMX -0.0438922997 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2958935967 DMZEFC 0.0000000000 + DMZ -2.2958935966 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2963131192 DEBYE(S) + Total dipole 2.2963131191 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -56389,8 +57269,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -56404,7 +57284,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 31.8s + Forming initial guess at 61.1s Loading old vectors from job with title : @@ -56412,7 +57292,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 31.8s + Starting SCF solution at 61.1s @@ -56427,55 +57307,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9556165412 8.43D-02 3.78D-02 29.8 - 2 -75.9561981235 7.06D-03 3.63D-03 29.8 - 3 -75.9562056553 1.16D-05 5.78D-06 29.9 - 4 -75.9562056553 3.92D-08 1.82D-08 29.9 + 1 -75.9556165412 8.43D-02 3.78D-02 60.8 + 2 -75.9561981235 7.06D-03 3.63D-03 60.8 + 3 -75.9562056553 1.16D-05 5.78D-06 60.9 + 4 -75.9562056553 3.92D-08 1.82D-08 61.0 Final RHF results ------------------ - Total SCF energy = -75.956205655313 - One-electron energy = -120.368713071815 - Two-electron energy = 36.673882505592 - Nuclear repulsion energy = 7.738624910910 + Total SCF energy = -75.956205655292 + One-electron energy = -120.368713071369 + Two-electron energy = 36.673882505414 + Nuclear repulsion energy = 7.738624910662 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5928 - 2 -1.2697 - 3 -0.6225 - 4 -0.5350 - 5 -0.4904 - 6 0.1608 - 7 0.2500 - 8 0.9466 - 9 1.0009 - 10 1.1359 - 11 1.1673 - 12 1.3562 - 13 1.4205 - 14 2.0609 - 15 2.0699 + 1 -20.5928 + 2 -1.2697 + 3 -0.6225 + 4 -0.5350 + 5 -0.4904 + 6 0.1608 + 7 0.2500 + 8 0.9466 + 9 1.0009 + 10 1.1359 + 11 1.1673 + 12 1.3562 + 13 1.4205 + 14 2.0609 + 15 2.0699 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.269747D+00 - MO Center= 3.1D-02, -8.0D-14, 1.4D-03, r^2= 5.3D-01 + MO Center= 3.1D-02, 3.7D-14, 1.4D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.497740 1 O s 2 0.485806 1 O s 1 -0.215706 1 O s Vector 3 Occ=2.000000D+00 E=-6.225269D-01 - MO Center= 9.2D-03, 1.4D-14, -1.2D-01, r^2= 9.5D-01 + MO Center= 9.2D-03, 2.2D-14, -1.2D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.475794 1 O px 7 0.326662 1 O px @@ -56483,7 +57363,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.161070 3 H s Vector 4 Occ=2.000000D+00 E=-5.350004D-01 - MO Center= -6.8D-02, 1.2D-13, 6.5D-02, r^2= 8.6D-01 + MO Center= -6.8D-02, 1.3D-13, 6.5D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.527325 1 O pz 9 0.399484 1 O pz @@ -56491,13 +57371,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.168044 2 H s Vector 5 Occ=2.000000D+00 E=-4.903603D-01 - MO Center= 6.7D-03, 3.2D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 6.7D-03, -3.7D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646733 1 O py 8 0.504081 1 O py Vector 6 Occ=0.000000D+00 E= 1.608320D-01 - MO Center= -3.3D-01, -2.0D-14, -6.0D-01, r^2= 2.4D+00 + MO Center= -3.3D-01, -4.1D-14, -6.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.996316 1 O s 17 -0.989555 2 H s @@ -56505,7 +57385,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.281126 1 O pz Vector 7 Occ=0.000000D+00 E= 2.500327D-01 - MO Center= 3.7D-01, 2.4D-15, -5.8D-01, r^2= 2.4D+00 + MO Center= 3.7D-01, -1.1D-14, -5.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.278843 3 H s 17 -0.833006 2 H s @@ -56513,7 +57393,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.312753 1 O s Vector 8 Occ=0.000000D+00 E= 9.465752D-01 - MO Center= -8.4D-01, 3.8D-14, -5.0D-01, r^2= 1.3D+00 + MO Center= -8.4D-01, -1.8D-14, -5.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.159925 2 H s 16 -1.142713 2 H s @@ -56523,7 +57403,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.178450 1 O pz Vector 9 Occ=0.000000D+00 E= 1.000919D+00 - MO Center= 6.8D-01, 4.6D-14, -4.7D-01, r^2= 1.2D+00 + MO Center= 6.8D-01, -5.4D-15, -4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.154464 3 H s 19 -0.989931 3 H s @@ -56533,7 +57413,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.181007 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.135933D+00 - MO Center= -1.7D-02, -1.5D-12, 6.2D-01, r^2= 1.1D+00 + MO Center= -1.7D-02, 1.3D-12, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.016790 1 O s 2 -1.008664 1 O s @@ -56543,13 +57423,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.231518 3 H s Vector 11 Occ=0.000000D+00 E= 1.167307D+00 - MO Center= 5.0D-03, 1.1D-12, 1.2D-01, r^2= 1.1D+00 + MO Center= 5.0D-03, -1.1D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039773 1 O py 4 -0.958007 1 O py Vector 12 Occ=0.000000D+00 E= 1.356216D+00 - MO Center= 5.0D-02, -8.5D-15, 2.2D-01, r^2= 1.2D+00 + MO Center= 5.0D-02, 1.6D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.458432 1 O px 3 -0.989664 1 O px @@ -56557,7 +57437,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.223298 1 O s 12 0.185280 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.420487D+00 - MO Center= 9.4D-03, 8.5D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= 9.4D-03, -1.7D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.718755 1 O s 2 -1.176999 1 O s @@ -56567,14 +57447,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.358721 1 O dzz 18 -0.327088 3 H s Vector 14 Occ=0.000000D+00 E= 2.060889D+00 - MO Center= 2.5D-03, -6.8D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 2.5D-03, 3.6D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.005568 1 O dzz 10 -0.589455 1 O dxx 13 -0.368030 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.069869D+00 - MO Center= -8.1D-05, -8.1D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -8.1D-05, -1.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.706719 1 O dxy 14 -0.294821 1 O dyz @@ -56586,9 +57466,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.053314439013 0.000000000000 -0.384562427853 - 0.000000000000 8.978858872298 0.000000000000 - -0.384562427853 0.000000000000 5.925544433285 + 3.053314438671 0.000000000000 -0.384562428090 + 0.000000000000 8.978858872968 0.000000000000 + -0.384562428090 0.000000000000 5.925544434297 Mulliken analysis of the total density -------------------------------------- @@ -56604,7 +57484,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.013687 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -56629,19 +57509,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9074128498 A.U. + Dipole moment 0.9074128497 A.U. DMX -0.0136865031 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9073096272 DMZEFC 0.0000000000 + DMZ -0.9073096271 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9074128498 A.U. + Total dipole 0.9074128497 A.U. - Dipole moment 2.3064308391 Debye(s) + Dipole moment 2.3064308390 Debye(s) DMX -0.0347878839 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3061684715 DMZEFC 0.0000000000 + DMZ -2.3061684713 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3064308391 DEBYE(S) + Total dipole 2.3064308390 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -56659,8 +57539,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -56674,7 +57554,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 32.0s + Forming initial guess at 61.3s Loading old vectors from job with title : @@ -56682,7 +57562,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 32.0s + Starting SCF solution at 61.3s @@ -56697,55 +57577,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9398495712 7.94D-02 3.60D-02 29.9 - 2 -75.9403894275 2.18D-03 8.40D-04 30.0 - 3 -75.9403900863 3.23D-06 1.19D-06 30.0 - 4 -75.9403900863 7.70D-08 3.05D-08 30.0 + 1 -75.9398495712 7.94D-02 3.60D-02 61.1 + 2 -75.9403894275 2.18D-03 8.40D-04 61.1 + 3 -75.9403900863 3.23D-06 1.19D-06 61.2 + 4 -75.9403900863 7.70D-08 3.05D-08 61.3 Final RHF results ------------------ - Total SCF energy = -75.940390086301 - One-electron energy = -119.924253087531 - Two-electron energy = 36.476233005896 - Nuclear repulsion energy = 7.507629995335 + Total SCF energy = -75.940390086306 + One-electron energy = -119.924253087831 + Two-electron energy = 36.476233006053 + Nuclear repulsion energy = 7.507629995472 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5987 - 2 -1.2598 - 3 -0.6086 - 4 -0.5288 - 5 -0.4900 - 6 0.1508 - 7 0.2381 - 8 0.9382 - 9 0.9806 - 10 1.1324 - 11 1.1669 - 12 1.3554 - 13 1.4177 - 14 2.0665 - 15 2.0755 + 1 -20.5987 + 2 -1.2598 + 3 -0.6086 + 4 -0.5288 + 5 -0.4900 + 6 0.1508 + 7 0.2381 + 8 0.9382 + 9 0.9806 + 10 1.1324 + 11 1.1669 + 12 1.3554 + 13 1.4177 + 14 2.0665 + 15 2.0755 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.259836D+00 - MO Center= 3.0D-02, 9.3D-15, 1.3D-02, r^2= 5.3D-01 + MO Center= 3.0D-02, -5.9D-15, 1.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.505247 1 O s 2 0.488512 1 O s 1 -0.216931 1 O s Vector 3 Occ=2.000000D+00 E=-6.085542D-01 - MO Center= 2.3D-02, 1.3D-14, -1.2D-01, r^2= 9.8D-01 + MO Center= 2.3D-02, 2.4D-14, -1.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.470769 1 O px 7 0.329082 1 O px @@ -56753,7 +57633,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.172661 3 H s 17 -0.152992 2 H s Vector 4 Occ=2.000000D+00 E=-5.287837D-01 - MO Center= -8.0D-02, 6.4D-14, 4.5D-02, r^2= 9.0D-01 + MO Center= -8.0D-02, 1.8D-13, 4.5D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.521820 1 O pz 9 0.397493 1 O pz @@ -56761,13 +57641,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.178851 2 H s Vector 5 Occ=2.000000D+00 E=-4.900023D-01 - MO Center= 6.6D-03, -6.5D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 6.6D-03, -1.9D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648522 1 O py 8 0.502180 1 O py Vector 6 Occ=0.000000D+00 E= 1.507513D-01 - MO Center= -3.4D-01, 8.5D-15, -6.0D-01, r^2= 2.4D+00 + MO Center= -3.4D-01, -5.0D-14, -6.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.958924 2 H s 6 -0.930737 1 O s @@ -56775,7 +57655,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.292006 1 O pz Vector 7 Occ=0.000000D+00 E= 2.380895D-01 - MO Center= 3.7D-01, 7.5D-15, -5.7D-01, r^2= 2.4D+00 + MO Center= 3.7D-01, -1.3D-14, -5.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.223440 3 H s 17 -0.783050 2 H s @@ -56783,7 +57663,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.299356 1 O s Vector 8 Occ=0.000000D+00 E= 9.381853D-01 - MO Center= -9.4D-01, 3.9D-14, -5.6D-01, r^2= 1.2D+00 + MO Center= -9.4D-01, -1.8D-14, -5.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.206479 2 H s 16 -1.158749 2 H s @@ -56792,7 +57672,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.201222 1 O pz 3 -0.191141 1 O px Vector 9 Occ=0.000000D+00 E= 9.805618D-01 - MO Center= 7.9D-01, 2.2D-14, -4.8D-01, r^2= 1.1D+00 + MO Center= 7.9D-01, 1.8D-15, -4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.168011 3 H s 19 -1.065894 3 H s @@ -56801,7 +57681,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.159240 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.132384D+00 - MO Center= -1.7D-02, -6.4D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= -1.7D-02, 9.5D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.077508 1 O s 2 -1.043770 1 O s @@ -56811,13 +57691,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.239792 2 H s Vector 11 Occ=0.000000D+00 E= 1.166925D+00 - MO Center= 5.1D-03, 5.9D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 5.1D-03, -9.1D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040721 1 O py 4 -0.956798 1 O py Vector 12 Occ=0.000000D+00 E= 1.355405D+00 - MO Center= 4.0D-02, -4.1D-15, 2.4D-01, r^2= 1.2D+00 + MO Center= 4.0D-02, -1.3D-16, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.431526 1 O px 3 -0.982477 1 O px @@ -56825,7 +57705,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.211436 1 O dxz 6 0.200980 1 O s Vector 13 Occ=0.000000D+00 E= 1.417729D+00 - MO Center= 6.0D-03, 7.7D-15, -3.8D-01, r^2= 1.2D+00 + MO Center= 6.0D-03, -5.9D-15, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.571290 1 O s 9 -1.139317 1 O pz @@ -56835,14 +57715,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.349172 1 O dzz 18 -0.331218 3 H s Vector 14 Occ=0.000000D+00 E= 2.066548D+00 - MO Center= 2.4D-03, -2.0D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= 2.4D-03, 3.4D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003829 1 O dzz 10 -0.595495 1 O dxx 13 -0.363787 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.075529D+00 - MO Center= 7.6D-05, -1.6D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 7.6D-05, -1.5D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.706310 1 O dxy 14 -0.297201 1 O dyz @@ -56850,13 +57730,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.243983202170 0.000000000000 -0.396362145883 - 0.000000000000 9.536408330958 0.000000000000 - -0.396362145883 0.000000000000 6.292425128788 + 3.243983201392 0.000000000000 -0.396362146104 + 0.000000000000 9.536408330717 0.000000000000 + -0.396362146104 0.000000000000 6.292425129325 Mulliken analysis of the total density -------------------------------------- @@ -56875,7 +57755,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.010175 0.000000 -0.072583 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.909855 0.000000 -0.230170 2 2 0 0 -2.706861 0.000000 6.242900 @@ -56895,21 +57775,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9099121114 A.U. + Dipole moment 0.9099121113 A.U. DMX -0.0101750085 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9098552191 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9098552190 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9099121114 A.U. + Total dipole 0.9099121113 A.U. - Dipole moment 2.3127833766 Debye(s) - DMX -0.0258624873 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3126387696 DMZEFC 0.0000000000 + Dipole moment 2.3127833764 Debye(s) + DMX -0.0258624874 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3126387695 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3127833766 DEBYE(S) + Total dipole 2.3127833764 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -56927,8 +57807,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -56942,7 +57822,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 32.1s + Forming initial guess at 61.6s Loading old vectors from job with title : @@ -56950,7 +57830,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 32.1s + Starting SCF solution at 61.6s @@ -56965,55 +57845,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9231256598 7.48D-02 3.42D-02 30.1 - 2 -75.9236204502 2.11D-03 8.35D-04 30.1 - 3 -75.9236211503 1.91D-06 8.04D-07 30.1 - 4 -75.9236211503 5.82D-08 2.68D-08 30.2 + 1 -75.9231256598 7.48D-02 3.42D-02 61.3 + 2 -75.9236204502 2.11D-03 8.35D-04 61.4 + 3 -75.9236211503 1.91D-06 8.04D-07 61.5 + 4 -75.9236211503 5.82D-08 2.68D-08 61.6 Final RHF results ------------------ - Total SCF energy = -75.923621150281 - One-electron energy = -119.500557383365 - Two-electron energy = 36.286886768401 - Nuclear repulsion energy = 7.290049464684 + Total SCF energy = -75.923621150270 + One-electron energy = -119.500557383285 + Two-electron energy = 36.286886768391 + Nuclear repulsion energy = 7.290049464623 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6044 - 2 -1.2511 - 3 -0.5954 - 4 -0.5226 - 5 -0.4899 - 6 0.1406 - 7 0.2259 - 8 0.9308 - 9 0.9642 - 10 1.1286 - 11 1.1665 - 12 1.3552 - 13 1.4144 - 14 2.0716 - 15 2.0806 + 1 -20.6044 + 2 -1.2511 + 3 -0.5954 + 4 -0.5226 + 5 -0.4899 + 6 0.1406 + 7 0.2259 + 8 0.9308 + 9 0.9642 + 10 1.1286 + 11 1.1665 + 12 1.3552 + 13 1.4144 + 14 2.0716 + 15 2.0806 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.251072D+00 - MO Center= 2.8D-02, 1.4D-14, 2.3D-02, r^2= 5.3D-01 + MO Center= 2.8D-02, -3.1D-14, 2.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.511659 1 O s 2 0.491378 1 O s 1 -0.218126 1 O s Vector 3 Occ=2.000000D+00 E=-5.953614D-01 - MO Center= 3.8D-02, 1.2D-14, -1.3D-01, r^2= 1.0D+00 + MO Center= 3.8D-02, 2.3D-14, -1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.465898 1 O px 7 0.330956 1 O px @@ -57021,7 +57901,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.173247 2 H s 17 -0.157413 2 H s Vector 4 Occ=2.000000D+00 E=-5.226203D-01 - MO Center= -9.4D-02, -7.6D-14, 2.5D-02, r^2= 9.4D-01 + MO Center= -9.4D-02, 1.5D-13, 2.5D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516207 1 O pz 9 0.395200 1 O pz @@ -57029,13 +57909,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.181677 2 H s Vector 5 Occ=2.000000D+00 E=-4.899244D-01 - MO Center= 6.5D-03, 7.8D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 6.5D-03, -5.0D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650379 1 O py 8 0.500197 1 O py Vector 6 Occ=0.000000D+00 E= 1.405629D-01 - MO Center= -3.5D-01, 1.5D-14, -5.9D-01, r^2= 2.4D+00 + MO Center= -3.5D-01, -4.7D-14, -5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.928716 2 H s 6 -0.868578 1 O s @@ -57043,7 +57923,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.302234 1 O pz Vector 7 Occ=0.000000D+00 E= 2.258969D-01 - MO Center= 3.8D-01, 5.5D-15, -5.6D-01, r^2= 2.4D+00 + MO Center= 3.8D-01, -1.3D-14, -5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.170395 3 H s 17 -0.737708 2 H s @@ -57051,7 +57931,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.285031 1 O s Vector 8 Occ=0.000000D+00 E= 9.308176D-01 - MO Center= -1.0D+00, -5.6D-15, -6.2D-01, r^2= 1.2D+00 + MO Center= -1.0D+00, 1.0D-14, -6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.230541 2 H s 16 -1.163929 2 H s @@ -57060,7 +57940,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.173135 1 O px Vector 9 Occ=0.000000D+00 E= 9.641709D-01 - MO Center= 8.6D-01, 5.7D-15, -5.0D-01, r^2= 1.1D+00 + MO Center= 8.6D-01, -9.9D-17, -5.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.172504 3 H s 19 -1.129976 3 H s @@ -57069,7 +57949,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.182920 1 O px Vector 10 Occ=0.000000D+00 E= 1.128580D+00 - MO Center= -1.6D-02, -5.1D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= -1.6D-02, 2.5D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.126549 1 O s 2 -1.073493 1 O s @@ -57079,13 +57959,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.242408 2 H s Vector 11 Occ=0.000000D+00 E= 1.166497D+00 - MO Center= 5.1D-03, 4.7D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 5.1D-03, -3.0D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041705 1 O py 4 -0.955538 1 O py Vector 12 Occ=0.000000D+00 E= 1.355238D+00 - MO Center= 3.0D-02, -2.7D-15, 2.6D-01, r^2= 1.2D+00 + MO Center= 3.0D-02, -3.1D-16, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.403075 1 O px 3 -0.976285 1 O px @@ -57094,7 +57974,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.160294 2 H s Vector 13 Occ=0.000000D+00 E= 1.414390D+00 - MO Center= 4.3D-03, 9.2D-16, -3.8D-01, r^2= 1.1D+00 + MO Center= 4.3D-03, 3.0D-14, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.431589 1 O s 9 -1.130057 1 O pz @@ -57104,14 +57984,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.335140 3 H s 17 -0.325634 2 H s Vector 14 Occ=0.000000D+00 E= 2.071642D+00 - MO Center= 2.4D-03, -3.6D-16, 1.7D-01, r^2= 6.2D-01 + MO Center= 2.4D-03, -4.3D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001888 1 O dzz 10 -0.602215 1 O dxx 13 -0.358707 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.080649D+00 - MO Center= 2.5D-04, -1.7D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 2.5D-04, -1.3D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.706027 1 O dxy 14 -0.298841 1 O dyz @@ -57119,13 +57999,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.440437807813 0.000000000000 -0.408161862425 - 0.000000000000 10.110784772607 0.000000000000 - -0.408161862425 0.000000000000 6.670346964794 + 3.440437807083 0.000000000000 -0.408161862662 + 0.000000000000 10.110784772889 0.000000000000 + -0.408161862662 0.000000000000 6.670346965806 Mulliken analysis of the total density -------------------------------------- @@ -57144,11 +58024,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.006773 0.000000 -0.072583 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.911022 0.000000 -0.265581 2 2 0 0 -2.655831 0.000000 6.617887 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.107993 0.000000 0.386814 2 0 2 0 -5.728271 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -57164,21 +58044,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9110475910 A.U. + Dipole moment 0.9110475909 A.U. DMX -0.0067734291 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9110224112 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9110224111 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9110475910 A.U. + Total dipole 0.9110475909 A.U. - Dipole moment 2.3156694996 Debye(s) + Dipole moment 2.3156694994 Debye(s) DMX -0.0172164695 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3156054985 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3156054983 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3156694996 DEBYE(S) + Total dipole 2.3156694994 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -57196,8 +58076,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -57211,7 +58091,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 32.3s + Forming initial guess at 61.9s Loading old vectors from job with title : @@ -57219,7 +58099,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 32.3s + Starting SCF solution at 61.9s @@ -57234,50 +58114,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.3922063134 1.92D+00 9.12D-01 30.2 - 2 -75.5901542392 6.07D-01 2.94D-01 30.2 - 3 -75.6154265918 1.61D-01 6.93D-02 30.2 - 4 -75.6175269241 6.74D-03 2.73D-03 30.3 - 5 -75.6175302529 8.12D-06 2.74D-06 30.3 - 6 -75.6175302529 9.20D-08 4.40D-08 30.3 + 1 -75.3922063133 1.92D+00 9.12D-01 61.6 + 2 -75.5901542391 6.07D-01 2.94D-01 61.7 + 3 -75.6154265917 1.61D-01 6.93D-02 61.7 + 4 -75.6175269240 6.74D-03 2.73D-03 61.7 + 5 -75.6175302528 8.12D-06 2.74D-06 61.8 + 6 -75.6175302528 9.20D-08 4.40D-08 61.9 Final RHF results ------------------ - Total SCF energy = -75.617530252939 - One-electron energy = -129.120993266350 - Two-electron energy = 40.463580238815 - Nuclear repulsion energy = 13.039882774595 + Total SCF energy = -75.617530252837 + One-electron energy = -129.120993266757 + Two-electron energy = 40.463580238973 + Nuclear repulsion energy = 13.039882774946 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5140 - 2 -1.5472 - 3 -0.8852 - 4 -0.6198 - 5 -0.5308 - 6 0.2479 - 7 0.3487 - 8 1.0702 - 9 1.1390 - 10 1.1568 - 11 1.4656 - 12 1.4854 - 13 1.7647 - 14 1.9718 - 15 1.9740 + 1 -20.5140 + 2 -1.5472 + 3 -0.8852 + 4 -0.6198 + 5 -0.5308 + 6 0.2479 + 7 0.3487 + 8 1.0702 + 9 1.1390 + 10 1.1568 + 11 1.4656 + 12 1.4854 + 13 1.7647 + 14 1.9718 + 15 1.9740 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.547172D+00 - MO Center= 7.9D-02, 2.7D-14, -1.2D-01, r^2= 4.0D-01 + MO Center= 7.9D-02, -3.2D-14, -1.2D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467197 1 O s 18 0.262256 3 H s @@ -57285,34 +58165,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.174448 1 O pz 16 0.160257 2 H s Vector 3 Occ=2.000000D+00 E=-8.851606D-01 - MO Center= -1.2D-01, 1.7D-14, -5.7D-02, r^2= 5.3D-01 + MO Center= -1.2D-01, 1.2D-14, -5.7D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.563363 1 O px 18 0.277387 3 H s 16 -0.260817 2 H s 7 0.208229 1 O px Vector 4 Occ=2.000000D+00 E=-6.198207D-01 - MO Center= 8.0D-03, -9.3D-14, 2.8D-01, r^2= 5.4D-01 + MO Center= 8.0D-03, 5.3D-14, 2.8D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.586624 1 O pz 9 0.377958 1 O pz 6 0.358614 1 O s 2 0.179198 1 O s Vector 5 Occ=2.000000D+00 E=-5.307849D-01 - MO Center= 1.1D-02, -1.6D-13, 6.9D-02, r^2= 5.9D-01 + MO Center= 1.1D-02, 7.2D-14, 6.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648373 1 O py 8 0.501291 1 O py Vector 6 Occ=0.000000D+00 E= 2.479184D-01 - MO Center= -1.8D-01, 1.7D-13, -6.4D-01, r^2= 2.6D+00 + MO Center= -1.8D-01, 7.6D-14, -6.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.020898 1 O s 17 -1.304697 2 H s 19 -1.226006 3 H s 9 -0.395115 1 O pz Vector 7 Occ=0.000000D+00 E= 3.487147D-01 - MO Center= 1.3D-01, 1.1D-14, -5.8D-01, r^2= 2.9D+00 + MO Center= 1.3D-01, -1.6D-14, -5.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.397589 3 H s 17 -1.887003 2 H s @@ -57320,7 +58200,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.241596 1 O px Vector 8 Occ=0.000000D+00 E= 1.070225D+00 - MO Center= -2.8D-01, -7.1D-14, 4.2D-01, r^2= 1.1D+00 + MO Center= -2.8D-01, -1.8D-14, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.188956 1 O px 9 -1.017512 1 O pz @@ -57330,7 +58210,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.180874 1 O dxx 6 0.171397 1 O s Vector 9 Occ=0.000000D+00 E= 1.139041D+00 - MO Center= 2.3D-01, 5.4D-15, 2.7D-01, r^2= 1.2D+00 + MO Center= 2.3D-01, 2.7D-15, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.376101 1 O px 16 0.920454 2 H s @@ -57340,13 +58220,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.285346 3 H s 12 0.194018 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.156757D+00 - MO Center= 4.0D-03, 9.9D-14, 9.8D-02, r^2= 1.1D+00 + MO Center= 4.0D-03, -1.1D-13, 9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041281 1 O py 4 -0.955986 1 O py Vector 11 Occ=0.000000D+00 E= 1.465561D+00 - MO Center= 2.0D-01, -1.3D-15, -1.9D-01, r^2= 1.4D+00 + MO Center= 2.0D-01, -9.0D-15, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.318384 1 O s 19 -1.789073 3 H s @@ -57356,7 +58236,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.296251 1 O dzz 3 -0.246451 1 O px Vector 12 Occ=0.000000D+00 E= 1.485362D+00 - MO Center= -5.5D-01, -2.3D-14, -2.6D-01, r^2= 9.9D-01 + MO Center= -5.5D-01, 3.3D-14, -2.6D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.314522 1 O s 17 -1.618047 2 H s @@ -57366,7 +58246,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.369556 1 O dyy 12 0.342445 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.764728D+00 - MO Center= 3.1D-01, -2.1D-14, -9.4D-02, r^2= 7.5D-01 + MO Center= 3.1D-01, 5.2D-14, -9.4D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.469364 1 O s 19 -1.248421 3 H s @@ -57376,14 +58256,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.337026 1 O dxx 5 0.320174 1 O pz Vector 14 Occ=0.000000D+00 E= 1.971783D+00 - MO Center= 5.1D-03, 2.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 5.1D-03, -3.6D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.975423 1 O dzz 13 -0.517503 1 O dyy 10 -0.473175 1 O dxx 18 0.172644 3 H s Vector 15 Occ=0.000000D+00 E= 1.973980D+00 - MO Center= 7.1D-03, -1.6D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= 7.1D-03, -6.3D-15, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.726906 1 O dxy @@ -57395,9 +58275,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.112228363466 0.000000000000 -0.385276525889 - 0.000000000000 3.294675342889 0.000000000000 - -0.385276525889 0.000000000000 2.182446979423 + 1.112228363895 0.000000000000 -0.385276526009 + 0.000000000000 3.294675342773 0.000000000000 + -0.385276526009 0.000000000000 2.182446978878 Mulliken analysis of the total density -------------------------------------- @@ -57413,17 +58293,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.083904 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.733402 0.000000 0.265581 2 2 0 0 -3.334916 0.000000 2.163643 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.119218 0.000000 0.360151 2 0 2 0 -4.895215 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.303727 0.000000 1.002892 NWChem Property Module @@ -57438,19 +58318,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7381855703 A.U. + Dipole moment 0.7381855704 A.U. DMX -0.0839036935 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7334017360 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7334017361 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7381855703 A.U. + Total dipole 0.7381855704 A.U. - Dipole moment 1.8762947480 Debye(s) + Dipole moment 1.8762947483 Debye(s) DMX -0.2132635286 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8641353623 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8641353625 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8762947480 DEBYE(S) + Total dipole 1.8762947483 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -57468,8 +58348,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -57483,7 +58363,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 32.4s + Forming initial guess at 62.2s Loading old vectors from job with title : @@ -57491,7 +58371,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 32.4s + Starting SCF solution at 62.2s @@ -57506,48 +58386,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7307243560 1.86D-01 7.58D-02 30.4 - 2 -75.7324430359 8.32D-03 3.36D-03 30.4 - 3 -75.7324493367 4.08D-05 1.49D-05 30.4 - 4 -75.7324493369 7.63D-08 3.68D-08 30.5 + 1 -75.7307243561 1.86D-01 7.58D-02 61.9 + 2 -75.7324430360 8.32D-03 3.36D-03 62.0 + 3 -75.7324493367 4.08D-05 1.49D-05 62.1 + 4 -75.7324493369 7.63D-08 3.68D-08 62.2 Final RHF results ------------------ - Total SCF energy = -75.732449336853 - One-electron energy = -128.182027215989 - Two-electron energy = 40.060268890368 - Nuclear repulsion energy = 12.389308988768 + Total SCF energy = -75.732449336862 + One-electron energy = -128.182027215552 + Two-electron energy = 40.060268890166 + Nuclear repulsion energy = 12.389308988524 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5169 - 2 -1.5162 - 3 -0.8597 - 4 -0.6128 - 5 -0.5251 - 6 0.2445 - 7 0.3458 - 8 1.0750 - 9 1.1326 - 10 1.1598 - 11 1.4343 - 12 1.4650 - 13 1.7159 - 14 1.9737 - 15 1.9789 + 1 -20.5169 + 2 -1.5162 + 3 -0.8597 + 4 -0.6128 + 5 -0.5251 + 6 0.2445 + 7 0.3458 + 8 1.0750 + 9 1.1326 + 10 1.1598 + 11 1.4343 + 12 1.4650 + 13 1.7159 + 14 1.9737 + 15 1.9789 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.516160D+00 - MO Center= 8.0D-02, 2.9D-14, -1.2D-01, r^2= 4.1D-01 + MO Center= 8.0D-02, -3.4D-14, -1.2D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469668 1 O s 6 0.278974 1 O s @@ -57555,34 +58435,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.164047 1 O pz 16 0.151103 2 H s Vector 3 Occ=2.000000D+00 E=-8.596809D-01 - MO Center= -1.1D-01, 1.7D-14, -6.1D-02, r^2= 5.6D-01 + MO Center= -1.1D-01, 1.3D-14, -6.1D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.554380 1 O px 18 0.270453 3 H s 16 -0.253682 2 H s 7 0.225800 1 O px Vector 4 Occ=2.000000D+00 E=-6.128496D-01 - MO Center= 5.0D-03, -1.0D-13, 2.7D-01, r^2= 5.5D-01 + MO Center= 5.0D-03, 4.7D-14, 2.7D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.582371 1 O pz 9 0.384092 1 O pz 6 0.354144 1 O s 2 0.175925 1 O s Vector 5 Occ=2.000000D+00 E=-5.251105D-01 - MO Center= 1.2D-02, -1.5D-13, 7.2D-02, r^2= 5.9D-01 + MO Center= 1.2D-02, 8.7D-14, 7.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645383 1 O py 8 0.504629 1 O py Vector 6 Occ=0.000000D+00 E= 2.444531D-01 - MO Center= -2.1D-01, 1.6D-13, -6.5D-01, r^2= 2.5D+00 + MO Center= -2.1D-01, 7.6D-14, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.932938 1 O s 17 -1.295957 2 H s 19 -1.171194 3 H s 9 -0.414527 1 O pz Vector 7 Occ=0.000000D+00 E= 3.458001D-01 - MO Center= 1.7D-01, 1.2D-14, -5.9D-01, r^2= 2.9D+00 + MO Center= 1.7D-01, -1.7D-14, -5.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.287349 3 H s 17 -1.754637 2 H s @@ -57590,7 +58470,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.249625 1 O px Vector 8 Occ=0.000000D+00 E= 1.075014D+00 - MO Center= -3.2D-01, -7.7D-14, 4.0D-01, r^2= 1.1D+00 + MO Center= -3.2D-01, -2.8D-14, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.287811 1 O px 9 -0.878946 1 O pz @@ -57600,23 +58480,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.173887 1 O dxx 3 -0.157632 1 O px Vector 9 Occ=0.000000D+00 E= 1.132593D+00 - MO Center= 2.1D-01, -2.3D-15, 2.8D-01, r^2= 1.2D+00 + MO Center= 2.1D-01, -1.3D-14, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.044141 1 O px 16 0.895386 2 H s 9 0.808669 1 O pz 6 0.576628 1 O s 5 -0.489434 1 O pz 19 -0.463955 3 H s 2 -0.404267 1 O s 12 0.212930 1 O dxz - 17 0.189517 2 H s 13 -0.189480 1 O dyy + 13 -0.189480 1 O dyy 17 0.189517 2 H s Vector 10 Occ=0.000000D+00 E= 1.159838D+00 - MO Center= 4.5D-03, 1.1D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 4.5D-03, -1.0D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039631 1 O py 4 -0.958211 1 O py Vector 11 Occ=0.000000D+00 E= 1.434276D+00 - MO Center= -1.6D-01, 2.0D-15, -1.3D-01, r^2= 1.1D+00 + MO Center= -1.6D-01, 3.5D-14, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.307834 1 O s 19 -1.287655 3 H s @@ -57626,17 +58506,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.335469 1 O dxx 12 -0.250422 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.465011D+00 - MO Center= -1.9D-01, -2.4D-14, -3.2D-01, r^2= 1.6D+00 + MO Center= -1.9D-01, -5.6D-15, -3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.537029 1 O s 2 -1.615499 1 O s 17 -1.237845 2 H s 19 -1.083272 3 H s 9 -0.972610 1 O pz 10 -0.615549 1 O dxx 15 -0.426804 1 O dzz 13 -0.359152 1 O dyy - 3 0.343182 1 O px 18 -0.298699 3 H s + 3 0.343182 1 O px 7 -0.297271 1 O px Vector 13 Occ=0.000000D+00 E= 1.715850D+00 - MO Center= 3.5D-01, -2.2D-14, -1.3D-01, r^2= 7.5D-01 + MO Center= 3.5D-01, 5.0D-14, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.416316 1 O s 19 -1.264083 3 H s @@ -57646,7 +58526,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.350579 1 O pz 15 -0.254009 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.973706D+00 - MO Center= 4.8D-03, 2.4D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 4.8D-03, -4.0D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.989166 1 O dzz 10 -0.506681 1 O dxx @@ -57654,7 +58534,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.158574 3 H s Vector 15 Occ=0.000000D+00 E= 1.978918D+00 - MO Center= 5.5D-03, -1.8D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= 5.5D-03, -6.4D-15, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.721440 1 O dxy 14 -0.188789 1 O dyz @@ -57666,9 +58546,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.227681174221 0.000000000000 -0.404942761304 - 0.000000000000 3.633474022681 0.000000000000 - -0.404942761304 0.000000000000 2.405792848459 + 1.227681174713 0.000000000000 -0.404942761444 + 0.000000000000 3.633474022873 0.000000000000 + -0.404942761444 0.000000000000 2.405792848160 Mulliken analysis of the total density -------------------------------------- @@ -57684,17 +58564,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.082340 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.753600 0.000000 0.230170 2 2 0 0 -3.309403 0.000000 2.385254 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.129398 0.000000 0.379120 2 0 2 0 -4.962511 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.338145 0.000000 1.104331 NWChem Property Module @@ -57709,19 +58589,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7580848922 A.U. + Dipole moment 0.7580848923 A.U. DMX -0.0823399137 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7535999220 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7535999221 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7580848922 A.U. + Total dipole 0.7580848923 A.U. - Dipole moment 1.9268741615 Debye(s) + Dipole moment 1.9268741618 Debye(s) DMX -0.2092887668 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9154744181 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9154744184 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9268741615 DEBYE(S) + Total dipole 1.9268741618 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -57739,8 +58619,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -57754,7 +58634,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 32.6s + Forming initial guess at 62.5s Loading old vectors from job with title : @@ -57762,7 +58642,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 32.6s + Starting SCF solution at 62.5s @@ -57777,48 +58657,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8170094370 1.76D-01 6.53D-02 30.5 - 2 -75.8186010838 8.38D-03 3.42D-03 30.5 - 3 -75.8186077053 2.07D-05 8.90D-06 30.6 - 4 -75.8186077053 4.45D-08 2.71D-08 30.6 + 1 -75.8170094369 1.76D-01 6.53D-02 62.2 + 2 -75.8186010837 8.38D-03 3.42D-03 62.3 + 3 -75.8186077052 2.07D-05 8.90D-06 62.3 + 4 -75.8186077052 4.45D-08 2.71D-08 62.4 Final RHF results ------------------ - Total SCF energy = -75.818607705323 - One-electron energy = -127.301893076790 - Two-electron energy = 39.681959146432 - Nuclear repulsion energy = 11.801326225036 + Total SCF energy = -75.818607705205 + One-electron energy = -127.301893077791 + Two-electron energy = 39.681959146848 + Nuclear repulsion energy = 11.801326225737 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5215 - 2 -1.4866 - 3 -0.8351 - 4 -0.6060 - 5 -0.5199 - 6 0.2404 - 7 0.3421 - 8 1.0754 - 9 1.1277 - 10 1.1622 - 11 1.3951 - 12 1.4571 - 13 1.6621 - 14 1.9779 - 15 1.9849 + 1 -20.5215 + 2 -1.4866 + 3 -0.8351 + 4 -0.6060 + 5 -0.5199 + 6 0.2404 + 7 0.3421 + 8 1.0754 + 9 1.1277 + 10 1.1622 + 11 1.3951 + 12 1.4571 + 13 1.6621 + 14 1.9779 + 15 1.9849 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.486560D+00 - MO Center= 8.0D-02, 3.1D-14, -1.1D-01, r^2= 4.3D-01 + MO Center= 8.0D-02, -3.7D-14, -1.1D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471213 1 O s 6 0.306485 1 O s @@ -57826,34 +58706,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.153653 1 O pz Vector 3 Occ=2.000000D+00 E=-8.350532D-01 - MO Center= -1.1D-01, 1.6D-14, -6.4D-02, r^2= 5.8D-01 + MO Center= -1.1D-01, 1.4D-14, -6.4D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.545792 1 O px 18 0.264763 3 H s 16 -0.246778 2 H s 7 0.241302 1 O px Vector 4 Occ=2.000000D+00 E=-6.059531D-01 - MO Center= 1.4D-03, -1.1D-13, 2.5D-01, r^2= 5.7D-01 + MO Center= 1.4D-03, 4.2D-14, 2.5D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.578024 1 O pz 9 0.389285 1 O pz 6 0.349279 1 O s 2 0.173096 1 O s Vector 5 Occ=2.000000D+00 E=-5.199119D-01 - MO Center= 1.2D-02, -1.3D-13, 7.6D-02, r^2= 6.0D-01 + MO Center= 1.2D-02, 1.0D-13, 7.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643094 1 O py 8 0.507199 1 O py Vector 6 Occ=0.000000D+00 E= 2.403964D-01 - MO Center= -2.3D-01, 1.5D-13, -6.5D-01, r^2= 2.5D+00 + MO Center= -2.3D-01, 7.5D-14, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.844421 1 O s 17 -1.285770 2 H s 19 -1.115523 3 H s 9 -0.431750 1 O pz Vector 7 Occ=0.000000D+00 E= 3.421463D-01 - MO Center= 2.1D-01, 1.3D-14, -6.0D-01, r^2= 2.8D+00 + MO Center= 2.1D-01, -1.8D-14, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.187492 3 H s 17 -1.630305 2 H s @@ -57861,7 +58741,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.258169 1 O px Vector 8 Occ=0.000000D+00 E= 1.075364D+00 - MO Center= -3.3D-01, -7.3D-14, 3.5D-01, r^2= 1.1D+00 + MO Center= -3.3D-01, -3.1D-14, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.340576 1 O px 18 -0.729110 3 H s @@ -57871,7 +58751,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.154443 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.127721D+00 - MO Center= 1.5D-01, -2.0D-14, 3.1D-01, r^2= 1.2D+00 + MO Center= 1.5D-01, -4.2D-14, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.917747 1 O pz 16 0.810926 2 H s @@ -57881,13 +58761,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.216272 1 O dzz 12 0.208358 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.162242D+00 - MO Center= 5.0D-03, 1.2D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 5.0D-03, -7.9D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038339 1 O py 4 -0.959920 1 O py Vector 11 Occ=0.000000D+00 E= 1.395147D+00 - MO Center= -2.3D-01, 3.7D-15, -1.2D-01, r^2= 1.1D+00 + MO Center= -2.3D-01, 4.0D-14, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.264017 1 O px 17 1.109573 2 H s @@ -57897,7 +58777,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.236947 1 O dxx 12 -0.175810 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.457121D+00 - MO Center= -1.0D-01, -2.1D-14, -3.2D-01, r^2= 1.5D+00 + MO Center= -1.0D-01, -4.6D-15, -3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.481822 1 O s 2 -1.578886 1 O s @@ -57907,7 +58787,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.322331 1 O dyy 3 0.257896 1 O px Vector 13 Occ=0.000000D+00 E= 1.662082D+00 - MO Center= 4.0D-01, -2.1D-14, -1.6D-01, r^2= 7.6D-01 + MO Center= 4.0D-01, 4.6D-14, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.389045 1 O s 19 -1.295174 3 H s @@ -57917,14 +58797,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.367446 1 O pz 17 0.269034 2 H s Vector 14 Occ=0.000000D+00 E= 1.977902D+00 - MO Center= 4.8D-03, 2.5D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 4.8D-03, -4.1D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.997707 1 O dzz 10 -0.528218 1 O dxx 13 -0.442192 1 O dyy 6 -0.248988 1 O s Vector 15 Occ=0.000000D+00 E= 1.984926D+00 - MO Center= 4.1D-03, -1.7D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 4.1D-03, -7.8D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.715046 1 O dxy 14 -0.240205 1 O dyz @@ -57936,9 +58816,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.348919827462 0.000000000000 -0.424608995232 - 0.000000000000 3.989099685462 0.000000000000 - -0.424608995232 0.000000000000 2.640179857999 + 1.348919827705 0.000000000000 -0.424608995343 + 0.000000000000 3.989099685065 0.000000000000 + -0.424608995343 0.000000000000 2.640179857359 Mulliken analysis of the total density -------------------------------------- @@ -57954,17 +58834,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.079941 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.773391 0.000000 0.194759 2 2 0 0 -3.278458 0.000000 2.617822 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.139003 0.000000 0.398089 2 0 2 0 -5.027635 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.367722 0.000000 1.211192 NWChem Property Module @@ -57981,17 +58861,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7775120246 A.U. DMX -0.0799412611 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7733914553 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7733914554 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7775120246 A.U. - Dipole moment 1.9762533799 Debye(s) - DMX -0.2031919538 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9657798583 DMZEFC 0.0000000000 + Dipole moment 1.9762533800 Debye(s) + DMX -0.2031919539 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9657798584 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9762533799 DEBYE(S) + Total dipole 1.9762533800 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -58009,8 +58889,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -58024,7 +58904,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 32.7s + Forming initial guess at 62.8s Loading old vectors from job with title : @@ -58032,7 +58912,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 32.7s + Starting SCF solution at 62.8s @@ -58047,62 +58927,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8806209073 1.66D-01 6.82D-02 30.6 - 2 -75.8820835861 8.39D-03 3.48D-03 30.7 - 3 -75.8820904810 2.26D-05 1.03D-05 30.7 - 4 -75.8820904811 5.29D-08 3.29D-08 30.8 + 1 -75.8806209072 1.66D-01 6.82D-02 62.5 + 2 -75.8820835860 8.39D-03 3.48D-03 62.5 + 3 -75.8820904810 2.26D-05 1.03D-05 62.6 + 4 -75.8820904810 5.29D-08 3.29D-08 62.7 Final RHF results ------------------ - Total SCF energy = -75.882090481058 - One-electron energy = -126.476099586729 - Two-electron energy = 39.326783621738 - Nuclear repulsion energy = 11.267225483933 + Total SCF energy = -75.882090481018 + One-electron energy = -126.476099586949 + Two-electron energy = 39.326783621820 + Nuclear repulsion energy = 11.267225484111 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5271 - 2 -1.4586 - 3 -0.8113 - 4 -0.5991 - 5 -0.5152 - 6 0.2357 - 7 0.3377 - 8 1.0697 - 9 1.1259 - 10 1.1641 - 11 1.3592 - 12 1.4506 - 13 1.6063 - 14 1.9838 - 15 1.9918 + 1 -20.5271 + 2 -1.4586 + 3 -0.8113 + 4 -0.5991 + 5 -0.5152 + 6 0.2357 + 7 0.3377 + 8 1.0697 + 9 1.1259 + 10 1.1641 + 11 1.3592 + 12 1.4506 + 13 1.6063 + 14 1.9838 + 15 1.9918 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.458558D+00 - MO Center= 7.9D-02, 3.2D-14, -1.0D-01, r^2= 4.4D-01 + MO Center= 7.9D-02, -3.9D-14, -1.0D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472152 1 O s 6 0.332464 1 O s 18 0.218679 3 H s 1 -0.208527 1 O s Vector 3 Occ=2.000000D+00 E=-8.113220D-01 - MO Center= -1.1D-01, 1.6D-14, -6.8D-02, r^2= 6.1D-01 + MO Center= -1.1D-01, 1.4D-14, -6.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.537569 1 O px 18 0.260193 3 H s 7 0.254876 1 O px 16 -0.240012 2 H s Vector 4 Occ=2.000000D+00 E=-5.991087D-01 - MO Center= -2.9D-03, -1.1D-13, 2.4D-01, r^2= 5.9D-01 + MO Center= -2.9D-03, 3.7D-14, 2.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.573531 1 O pz 9 0.393517 1 O pz @@ -58110,13 +58990,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.152282 2 H s Vector 5 Occ=2.000000D+00 E=-5.151647D-01 - MO Center= 1.2D-02, -1.2D-13, 7.9D-02, r^2= 6.0D-01 + MO Center= 1.2D-02, 1.2D-13, 7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641434 1 O py 8 0.509084 1 O py Vector 6 Occ=0.000000D+00 E= 2.356988D-01 - MO Center= -2.6D-01, 1.4D-13, -6.5D-01, r^2= 2.5D+00 + MO Center= -2.6D-01, 7.4D-14, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.755517 1 O s 17 -1.273633 2 H s @@ -58124,7 +59004,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.152055 1 O pz Vector 7 Occ=0.000000D+00 E= 3.377350D-01 - MO Center= 2.5D-01, 1.5D-14, -6.1D-01, r^2= 2.8D+00 + MO Center= 2.5D-01, -1.8D-14, -6.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.096128 3 H s 17 -1.513278 2 H s @@ -58132,7 +59012,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.267097 1 O px Vector 8 Occ=0.000000D+00 E= 1.069657D+00 - MO Center= -3.2D-01, -5.9D-14, 2.5D-01, r^2= 1.1D+00 + MO Center= -3.2D-01, -2.2D-14, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.281977 1 O px 16 0.800099 2 H s @@ -58141,23 +59021,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.203827 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.125900D+00 - MO Center= 5.7D-02, -5.0D-14, 3.6D-01, r^2= 1.2D+00 + MO Center= 5.7D-02, -9.4D-14, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.986657 1 O pz 6 0.871533 1 O s 16 0.667739 2 H s 5 -0.643295 1 O pz 2 -0.606049 1 O s 13 -0.257043 1 O dyy - 17 -0.252230 2 H s 15 -0.251034 1 O dzz + 15 -0.251034 1 O dzz 17 -0.252230 2 H s 7 0.239269 1 O px 12 0.175554 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.164091D+00 - MO Center= 5.4D-03, 1.4D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 5.4D-03, -4.5D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037375 1 O py 4 -0.961169 1 O py Vector 11 Occ=0.000000D+00 E= 1.359201D+00 - MO Center= -2.1D-01, 9.0D-15, -9.3D-02, r^2= 1.2D+00 + MO Center= -2.1D-01, 4.0D-14, -9.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.290987 1 O px 17 1.070469 2 H s @@ -58167,7 +59047,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.207999 1 O dxx 13 0.164433 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.450575D+00 - MO Center= -9.4D-02, -2.0D-14, -3.3D-01, r^2= 1.5D+00 + MO Center= -9.4D-02, -1.0D-15, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.295970 1 O s 2 -1.529261 1 O s @@ -58177,7 +59057,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.299502 1 O dyy 16 -0.283844 2 H s Vector 13 Occ=0.000000D+00 E= 1.606338D+00 - MO Center= 4.4D-01, -2.0D-14, -1.8D-01, r^2= 7.9D-01 + MO Center= 4.4D-01, 4.0D-14, -1.8D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.411832 1 O s 19 -1.344998 3 H s @@ -58187,14 +59067,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.371726 1 O pz 17 0.296618 2 H s Vector 14 Occ=0.000000D+00 E= 1.983788D+00 - MO Center= 4.8D-03, 2.5D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 4.8D-03, -4.2D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003121 1 O dzz 10 -0.541985 1 O dxx 13 -0.420455 1 O dyy 6 -0.270296 1 O s Vector 15 Occ=0.000000D+00 E= 1.991800D+00 - MO Center= 2.9D-03, -1.6D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 2.9D-03, -8.6D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.708370 1 O dxy 14 -0.283969 1 O dyz @@ -58206,9 +59086,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.475944323190 0.000000000000 -0.444275227674 - 0.000000000000 4.361552331233 0.000000000000 - -0.444275227674 0.000000000000 2.885608008043 + 1.475944323490 0.000000000000 -0.444275227804 + 0.000000000000 4.361552331163 0.000000000000 + -0.444275227804 0.000000000000 2.885608007673 Mulliken analysis of the total density -------------------------------------- @@ -58224,17 +59104,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.076770 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.792483 0.000000 0.159349 2 2 0 0 -3.242624 0.000000 2.861344 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.147912 0.000000 0.417058 2 0 2 0 -5.090735 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.392557 0.000000 1.323475 NWChem Property Module @@ -58249,19 +59129,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7961928138 A.U. + Dipole moment 0.7961928139 A.U. DMX -0.0767700461 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7924830325 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7924830326 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7961928138 A.U. + Total dipole 0.7961928139 A.U. - Dipole moment 2.0237355689 Debye(s) - DMX -0.1951314684 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0143061740 DMZEFC 0.0000000000 + Dipole moment 2.0237355690 Debye(s) + DMX -0.1951314685 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0143061742 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0237355689 DEBYE(S) + Total dipole 2.0237355690 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -58279,8 +59159,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -58294,7 +59174,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 32.9s + Forming initial guess at 63.0s Loading old vectors from job with title : @@ -58302,7 +59182,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 32.9s + Starting SCF solution at 63.0s @@ -58317,48 +59197,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9263058114 1.56D-01 6.62D-02 30.8 - 2 -75.9276428530 8.34D-03 3.53D-03 30.8 - 3 -75.9276499781 2.48D-05 1.12D-05 30.8 - 4 -75.9276499781 6.35D-08 3.97D-08 30.9 + 1 -75.9263058114 1.56D-01 6.62D-02 62.8 + 2 -75.9276428530 8.34D-03 3.53D-03 62.8 + 3 -75.9276499781 2.48D-05 1.12D-05 62.9 + 4 -75.9276499781 6.35D-08 3.97D-08 63.0 Final RHF results ------------------ - Total SCF energy = -75.927649978097 - One-electron energy = -125.700401649840 - Two-electron energy = 38.992896052056 - Nuclear repulsion energy = 10.779855619688 + Total SCF energy = -75.927649978101 + One-electron energy = -125.700401649373 + Two-electron energy = 38.992896051844 + Nuclear repulsion energy = 10.779855619428 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5334 - 2 -1.4323 - 3 -0.7885 - 4 -0.5923 - 5 -0.5109 - 6 0.2303 - 7 0.3326 - 8 1.0584 - 9 1.1268 - 10 1.1655 - 11 1.3261 - 12 1.4446 - 13 1.5522 - 14 1.9909 - 15 1.9993 + 1 -20.5334 + 2 -1.4323 + 3 -0.7885 + 4 -0.5923 + 5 -0.5109 + 6 0.2303 + 7 0.3326 + 8 1.0584 + 9 1.1268 + 10 1.1655 + 11 1.3261 + 12 1.4446 + 13 1.5522 + 14 1.9909 + 15 1.9993 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.432270D+00 - MO Center= 7.7D-02, 3.4D-14, -9.4D-02, r^2= 4.5D-01 + MO Center= 7.7D-02, -4.1D-14, -9.4D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472766 1 O s 6 0.356698 1 O s @@ -58372,7 +59252,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.256577 3 H s 16 -0.233302 2 H s Vector 4 Occ=2.000000D+00 E=-5.923037D-01 - MO Center= -8.1D-03, -1.2D-13, 2.2D-01, r^2= 6.2D-01 + MO Center= -8.1D-03, 3.1D-14, 2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.568866 1 O pz 9 0.396807 1 O pz @@ -58380,13 +59260,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.155638 2 H s Vector 5 Occ=2.000000D+00 E=-5.108565D-01 - MO Center= 1.2D-02, -1.1D-13, 8.3D-02, r^2= 6.0D-01 + MO Center= 1.2D-02, 1.4D-13, 8.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640335 1 O py 8 0.510359 1 O py Vector 6 Occ=0.000000D+00 E= 2.303270D-01 - MO Center= -2.9D-01, 1.3D-13, -6.5D-01, r^2= 2.5D+00 + MO Center= -2.9D-01, 7.1D-14, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.666547 1 O s 17 -1.259154 2 H s @@ -58394,7 +59274,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.165148 1 O pz Vector 7 Occ=0.000000D+00 E= 3.325586D-01 - MO Center= 3.0D-01, 1.6D-14, -6.2D-01, r^2= 2.7D+00 + MO Center= 3.0D-01, -1.9D-14, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.011630 3 H s 17 -1.403079 2 H s @@ -58402,7 +59282,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.276272 1 O px Vector 8 Occ=0.000000D+00 E= 1.058366D+00 - MO Center= -3.2D-01, -4.3D-14, 1.4D-01, r^2= 1.2D+00 + MO Center= -3.2D-01, -1.2D-14, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.124319 1 O px 16 0.933759 2 H s @@ -58412,7 +59292,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.223288 1 O s Vector 9 Occ=0.000000D+00 E= 1.126833D+00 - MO Center= -3.5D-02, -8.2D-14, 4.1D-01, r^2= 1.2D+00 + MO Center= -3.5D-02, -1.6D-13, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.019502 1 O s 9 0.992013 1 O pz @@ -58422,13 +59302,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.260631 3 H s 10 -0.194775 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165485D+00 - MO Center= 5.9D-03, 1.4D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 5.9D-03, 1.6D-15, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036710 1 O py 4 -0.962011 1 O py Vector 11 Occ=0.000000D+00 E= 1.326146D+00 - MO Center= -1.5D-01, 1.8D-14, -6.0D-02, r^2= 1.2D+00 + MO Center= -1.5D-01, 4.0D-14, -6.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.272877 1 O px 17 0.978657 2 H s @@ -58438,7 +59318,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.198304 1 O dxx 13 0.155199 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.444634D+00 - MO Center= -1.1D-01, -1.9D-14, -3.3D-01, r^2= 1.4D+00 + MO Center= -1.1D-01, 3.4D-15, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.063995 1 O s 2 -1.465999 1 O s @@ -58448,7 +59328,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.307253 2 H s 5 0.287425 1 O pz Vector 13 Occ=0.000000D+00 E= 1.552154D+00 - MO Center= 4.9D-01, -1.9D-14, -2.0D-01, r^2= 8.5D-01 + MO Center= 4.9D-01, 3.3D-14, -2.0D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.521760 1 O s 19 -1.414742 3 H s @@ -58458,14 +59338,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.366969 1 O pz 17 0.318193 2 H s Vector 14 Occ=0.000000D+00 E= 1.990858D+00 - MO Center= 4.8D-03, 2.5D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 4.8D-03, -4.3D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006576 1 O dzz 10 -0.550973 1 O dxx 13 -0.405631 1 O dyy 6 -0.275310 1 O s Vector 15 Occ=0.000000D+00 E= 1.999328D+00 - MO Center= 2.0D-03, -1.6D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 2.0D-03, -9.6D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.701867 1 O dxy 14 -0.320761 1 O dyz @@ -58477,9 +59357,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.608754661403 0.000000000000 -0.463941458629 - 0.000000000000 4.750831959994 0.000000000000 - -0.463941458629 0.000000000000 3.142077298591 + 1.608754661764 0.000000000000 -0.463941458779 + 0.000000000000 4.750831960282 0.000000000000 + -0.463941458779 0.000000000000 3.142077298517 Mulliken analysis of the total density -------------------------------------- @@ -58495,17 +59375,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.072924 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.810605 0.000000 0.123938 2 2 0 0 -3.202546 0.000000 3.115822 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.156043 0.000000 0.436028 2 0 2 0 -5.151945 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.412846 0.000000 1.441180 NWChem Property Module @@ -58520,19 +59400,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8138789047 A.U. + Dipole moment 0.8138789048 A.U. DMX -0.0729238340 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8106053207 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8106053208 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8138789047 A.U. + Total dipole 0.8138789048 A.U. - Dipole moment 2.0686894677 Debye(s) + Dipole moment 2.0686894678 Debye(s) DMX -0.1853552986 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0603687842 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0603687844 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0686894677 DEBYE(S) + Total dipole 2.0686894678 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -58550,8 +59430,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -58565,7 +59445,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 33.0s + Forming initial guess at 63.3s Loading old vectors from job with title : @@ -58573,7 +59453,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 33.0s + Starting SCF solution at 63.3s @@ -58588,62 +59468,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9577961189 1.46D-01 6.26D-02 30.9 - 2 -75.9590146165 8.28D-03 3.58D-03 30.9 - 3 -75.9590219412 2.72D-05 1.25D-05 31.0 - 4 -75.9590219412 7.85D-08 4.83D-08 31.0 + 1 -75.9577961189 1.46D-01 6.26D-02 63.0 + 2 -75.9590146164 8.28D-03 3.58D-03 63.1 + 3 -75.9590219411 2.72D-05 1.25D-05 63.2 + 4 -75.9590219412 7.85D-08 4.83D-08 63.3 Final RHF results ------------------ - Total SCF energy = -75.959021941209 - One-electron energy = -124.970826275352 - Two-electron energy = 38.678516902376 - Nuclear repulsion energy = 10.333287431767 + Total SCF energy = -75.959021941167 + One-electron energy = -124.970826276085 + Two-electron energy = 38.678516902684 + Nuclear repulsion energy = 10.333287432234 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5400 - 2 -1.4078 - 3 -0.7667 - 4 -0.5855 - 5 -0.5070 - 6 0.2243 - 7 0.3266 - 8 1.0435 - 9 1.1289 - 10 1.1665 - 11 1.2944 - 12 1.4388 - 13 1.5034 - 14 1.9987 - 15 2.0073 + 1 -20.5400 + 2 -1.4078 + 3 -0.7667 + 4 -0.5855 + 5 -0.5070 + 6 0.2243 + 7 0.3266 + 8 1.0435 + 9 1.1289 + 10 1.1665 + 11 1.2944 + 12 1.4388 + 13 1.5034 + 14 1.9987 + 15 2.0073 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.407757D+00 - MO Center= 7.5D-02, 3.5D-14, -8.5D-02, r^2= 4.7D-01 + MO Center= 7.5D-02, -4.4D-14, -8.5D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473287 1 O s 6 0.379072 1 O s 1 -0.208076 1 O s 18 0.193519 3 H s Vector 3 Occ=2.000000D+00 E=-7.666687D-01 - MO Center= -9.5D-02, 1.4D-14, -7.4D-02, r^2= 6.7D-01 + MO Center= -9.5D-02, 1.6D-14, -7.4D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.522136 1 O px 7 0.276963 1 O px 18 0.253738 3 H s 16 -0.226583 2 H s Vector 4 Occ=2.000000D+00 E=-5.855321D-01 - MO Center= -1.4D-02, -1.2D-13, 2.1D-01, r^2= 6.4D-01 + MO Center= -1.4D-02, 2.6D-14, 2.1D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.564010 1 O pz 9 0.399204 1 O pz @@ -58651,13 +59531,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.159221 2 H s Vector 5 Occ=2.000000D+00 E=-5.069817D-01 - MO Center= 1.2D-02, -9.6D-14, 8.6D-02, r^2= 6.0D-01 + MO Center= 1.2D-02, 1.5D-13, 8.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639737 1 O py 8 0.511092 1 O py Vector 6 Occ=0.000000D+00 E= 2.242664D-01 - MO Center= -3.2D-01, 1.2D-13, -6.5D-01, r^2= 2.5D+00 + MO Center= -3.2D-01, 6.8D-14, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.577951 1 O s 17 -1.242061 2 H s @@ -58665,7 +59545,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.178395 1 O pz 7 -0.155238 1 O px Vector 7 Occ=0.000000D+00 E= 3.266189D-01 - MO Center= 3.4D-01, 1.7D-14, -6.2D-01, r^2= 2.7D+00 + MO Center= 3.4D-01, -1.9D-14, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.932594 3 H s 17 -1.299451 2 H s @@ -58673,7 +59553,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.285566 1 O px Vector 8 Occ=0.000000D+00 E= 1.043537D+00 - MO Center= -3.5D-01, -3.4D-14, 3.4D-02, r^2= 1.2D+00 + MO Center= -3.5D-01, -4.0D-15, 3.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.012102 2 H s 7 0.934222 1 O px @@ -58682,7 +59562,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.214949 1 O pz 9 -0.196104 1 O pz Vector 9 Occ=0.000000D+00 E= 1.128933D+00 - MO Center= -9.9D-02, -1.1D-13, 4.4D-01, r^2= 1.2D+00 + MO Center= -9.9D-02, -2.4D-13, 4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.164053 1 O s 9 0.959389 1 O pz @@ -58692,13 +59572,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.288154 1 O dzz 10 -0.209269 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.166507D+00 - MO Center= 6.3D-03, 1.5D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 6.3D-03, 6.7D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036318 1 O py 4 -0.962493 1 O py Vector 11 Occ=0.000000D+00 E= 1.294427D+00 - MO Center= -6.1D-02, 2.9D-14, -3.5D-02, r^2= 1.2D+00 + MO Center= -6.1D-02, 3.5D-14, -3.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.198975 1 O px 17 0.852269 2 H s @@ -58708,7 +59588,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.196926 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.438846D+00 - MO Center= -1.5D-01, -1.6D-14, -3.1D-01, r^2= 1.3D+00 + MO Center= -1.5D-01, 6.1D-15, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.741946 1 O s 2 -1.364378 1 O s @@ -58718,7 +59598,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.362304 1 O px 16 -0.322402 2 H s Vector 13 Occ=0.000000D+00 E= 1.503367D+00 - MO Center= 5.3D-01, -1.9D-14, -2.2D-01, r^2= 9.4D-01 + MO Center= 5.3D-01, 2.8D-14, -2.2D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.808212 1 O s 19 -1.506581 3 H s @@ -58728,14 +59608,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.343114 1 O dyy 12 -0.318968 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.998687D+00 - MO Center= 4.7D-03, 2.5D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 4.7D-03, -4.3D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008712 1 O dzz 10 -0.557179 1 O dxx 13 -0.395559 1 O dyy 6 -0.269801 1 O s Vector 15 Occ=0.000000D+00 E= 2.007299D+00 - MO Center= 1.2D-03, -1.5D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.2D-03, -1.0D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.695827 1 O dxy 14 -0.351380 1 O dyz @@ -58747,9 +59627,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.747350842102 0.000000000000 -0.483607688097 - 0.000000000000 5.156938571745 0.000000000000 - -0.483607688097 0.000000000000 3.409587729642 + 1.747350842168 0.000000000000 -0.483607688217 + 0.000000000000 5.156938571362 0.000000000000 + -0.483607688217 0.000000000000 3.409587729195 Mulliken analysis of the total density -------------------------------------- @@ -58765,17 +59645,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.068510 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.827528 0.000000 0.088527 2 2 0 0 -3.158919 0.000000 3.381256 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.163327 0.000000 0.454997 2 0 2 0 -5.211394 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.428859 0.000000 1.564308 NWChem Property Module @@ -58792,17 +59672,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8303587315 A.U. DMX -0.0685095741 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8275276800 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8303587315 A.U. - Dipole moment 2.1105773257 Debye(s) - DMX -0.1741352841 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 2.1105773258 Debye(s) + DMX -0.1741352842 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1033814563 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1105773257 DEBYE(S) + Total dipole 2.1105773258 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -58820,8 +59700,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -58835,7 +59715,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 33.2s + Forming initial guess at 63.6s Loading old vectors from job with title : @@ -58843,7 +59723,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 33.2s + Starting SCF solution at 63.6s @@ -58858,62 +59738,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9780431439 1.36D-01 5.74D-02 31.1 - 2 -75.9791523178 8.20D-03 3.62D-03 31.1 - 3 -75.9791598071 3.02D-05 1.38D-05 31.1 - 4 -75.9791598071 9.69D-08 5.78D-08 31.2 + 1 -75.9780431438 1.36D-01 5.74D-02 63.3 + 2 -75.9791523178 8.20D-03 3.62D-03 63.4 + 3 -75.9791598070 3.02D-05 1.38D-05 63.5 + 4 -75.9791598071 9.69D-08 5.78D-08 63.5 Final RHF results ------------------ - Total SCF energy = -75.979159807132 - One-electron energy = -124.283687992974 - Two-electron energy = 38.381966591521 - Nuclear repulsion energy = 9.922561594321 + Total SCF energy = -75.979159807117 + One-electron energy = -124.283687993069 + Two-electron energy = 38.381966591556 + Nuclear repulsion energy = 9.922561594395 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5467 - 2 -1.3850 - 3 -0.7458 - 4 -0.5788 - 5 -0.5035 - 6 0.2175 - 7 0.3199 - 8 1.0271 - 9 1.1309 - 10 1.1672 - 11 1.2623 - 12 1.4316 - 13 1.4645 - 14 2.0069 - 15 2.0155 + 1 -20.5467 + 2 -1.3850 + 3 -0.7458 + 4 -0.5788 + 5 -0.5035 + 6 0.2175 + 7 0.3199 + 8 1.0271 + 9 1.1309 + 10 1.1672 + 11 1.2623 + 12 1.4316 + 13 1.4645 + 14 2.0069 + 15 2.0155 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.385039D+00 - MO Center= 7.3D-02, 3.6D-14, -7.6D-02, r^2= 4.8D-01 + MO Center= 7.3D-02, -4.6D-14, -7.6D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473888 1 O s 6 0.399550 1 O s 1 -0.208395 1 O s 18 0.182074 3 H s Vector 3 Occ=2.000000D+00 E=-7.457829D-01 - MO Center= -8.7D-02, 1.3D-14, -7.7D-02, r^2= 7.0D-01 + MO Center= -8.7D-02, 1.7D-14, -7.7D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514882 1 O px 7 0.285843 1 O px 18 0.251511 3 H s 16 -0.219801 2 H s Vector 4 Occ=2.000000D+00 E=-5.787912D-01 - MO Center= -2.1D-02, -1.2D-13, 1.9D-01, r^2= 6.7D-01 + MO Center= -2.1D-02, 2.0D-14, 1.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.558948 1 O pz 9 0.400773 1 O pz @@ -58921,13 +59801,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.162977 2 H s Vector 5 Occ=2.000000D+00 E=-5.035375D-01 - MO Center= 1.2D-02, -8.3D-14, 9.0D-02, r^2= 6.0D-01 + MO Center= 1.2D-02, 1.7D-13, 9.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639583 1 O py 8 0.511342 1 O py Vector 6 Occ=0.000000D+00 E= 2.175215D-01 - MO Center= -3.5D-01, 1.1D-13, -6.4D-01, r^2= 2.5D+00 + MO Center= -3.5D-01, 6.5D-14, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.490253 1 O s 17 -1.222217 2 H s @@ -58935,7 +59815,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.191669 1 O pz 7 -0.164129 1 O px Vector 7 Occ=0.000000D+00 E= 3.199248D-01 - MO Center= 3.8D-01, 1.8D-14, -6.2D-01, r^2= 2.6D+00 + MO Center= 3.8D-01, -1.9D-14, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.857823 3 H s 17 -1.202307 2 H s @@ -58943,7 +59823,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.294861 1 O px Vector 8 Occ=0.000000D+00 E= 1.027066D+00 - MO Center= -4.1D-01, -2.7D-14, -6.3D-02, r^2= 1.3D+00 + MO Center= -4.1D-01, 3.1D-15, -6.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.058412 2 H s 7 0.750251 1 O px @@ -58952,7 +59832,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.188413 1 O pz Vector 9 Occ=0.000000D+00 E= 1.130876D+00 - MO Center= -1.4D-01, -1.2D-13, 4.5D-01, r^2= 1.2D+00 + MO Center= -1.4D-01, -3.2D-13, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.302827 1 O s 9 0.910897 1 O pz @@ -58962,13 +59842,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.300041 1 O dzz 7 -0.296478 1 O px Vector 10 Occ=0.000000D+00 E= 1.167226D+00 - MO Center= 6.7D-03, 1.3D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 6.7D-03, 1.4D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036171 1 O py 4 -0.962658 1 O py Vector 11 Occ=0.000000D+00 E= 1.262279D+00 - MO Center= 5.2D-02, 5.3D-14, -2.3D-02, r^2= 1.1D+00 + MO Center= 5.2D-02, 2.9D-14, -2.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.066460 1 O px 18 -0.882125 3 H s @@ -58978,7 +59858,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.199714 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.431570D+00 - MO Center= -2.0D-01, -1.2D-14, -2.5D-01, r^2= 1.2D+00 + MO Center= -2.0D-01, 2.1D-15, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.047547 1 O s 2 -1.106952 1 O s @@ -58988,7 +59868,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.317426 2 H s 15 -0.312165 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.464475D+00 - MO Center= 5.6D-01, -2.1D-14, -2.6D-01, r^2= 1.1D+00 + MO Center= 5.6D-01, 3.0D-14, -2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.550344 1 O s 19 -1.616629 3 H s @@ -58998,14 +59878,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.343542 1 O dyy 15 -0.284031 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.006930D+00 - MO Center= 4.6D-03, 2.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 4.6D-03, -4.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009901 1 O dzz 10 -0.561893 1 O dxx 13 -0.388636 1 O dyy 6 -0.257849 1 O s Vector 15 Occ=0.000000D+00 E= 2.015514D+00 - MO Center= 7.1D-04, -1.5D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 7.1D-04, -1.2D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.690412 1 O dxy 14 -0.376632 1 O dyz @@ -59013,13 +59893,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.891732865288 0.000000000000 -0.503273916078 - 0.000000000000 5.579872166485 0.000000000000 - -0.503273916078 0.000000000000 3.688139301198 + 1.891732865408 0.000000000000 -0.503273916218 + 0.000000000000 5.579872166479 0.000000000000 + -0.503273916218 0.000000000000 3.688139301071 Mulliken analysis of the total density -------------------------------------- @@ -59035,17 +59915,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.063630 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.843063 0.000000 0.053116 2 2 0 0 -3.112443 0.000000 3.657644 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.169699 0.000000 0.473966 2 0 2 0 -5.269199 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.440923 0.000000 1.692858 NWChem Property Module @@ -59058,21 +59938,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8454609764 A.U. + Dipole moment 0.8454609765 A.U. DMX -0.0636295741 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8430631886 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8454609764 A.U. + Total dipole 0.8454609765 A.U. - Dipole moment 2.1489636937 Debye(s) + Dipole moment 2.1489636938 Debye(s) DMX -0.1617314676 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1428690789 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1489636937 DEBYE(S) + Total dipole 2.1489636938 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -59090,8 +59970,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -59105,7 +59985,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 33.3s + Forming initial guess at 63.9s Loading old vectors from job with title : @@ -59113,7 +59993,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 33.3s + Starting SCF solution at 63.9s @@ -59128,62 +60008,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9893918243 1.27D-01 4.74D-02 31.2 - 2 -75.9904016723 8.09D-03 3.65D-03 31.2 - 3 -75.9904092774 3.44D-05 1.51D-05 31.3 - 4 -75.9904092775 2.58D-08 1.01D-08 31.3 + 1 -75.9893918243 1.27D-01 4.74D-02 63.6 + 2 -75.9904016723 8.09D-03 3.65D-03 63.6 + 3 -75.9904092774 3.44D-05 1.51D-05 63.7 + 4 -75.9904092775 2.58D-08 1.01D-08 63.8 Final RHF results ------------------ - Total SCF energy = -75.990409277468 - One-electron energy = -123.635592971190 - Two-electron energy = 38.101686827332 - Nuclear repulsion energy = 9.543496866390 + Total SCF energy = -75.990409277462 + One-electron energy = -123.635592970715 + Two-electron energy = 38.101686827124 + Nuclear repulsion energy = 9.543496866129 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5535 - 2 -1.3641 - 3 -0.7259 - 4 -0.5721 - 5 -0.5005 - 6 0.2101 - 7 0.3125 - 8 1.0103 - 9 1.1317 - 10 1.1677 - 11 1.2289 - 12 1.4168 - 13 1.4429 - 14 2.0153 - 15 2.0238 + 1 -20.5535 + 2 -1.3641 + 3 -0.7259 + 4 -0.5721 + 5 -0.5005 + 6 0.2101 + 7 0.3125 + 8 1.0103 + 9 1.1317 + 10 1.1677 + 11 1.2289 + 12 1.4168 + 13 1.4429 + 14 2.0153 + 15 2.0238 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.364105D+00 - MO Center= 7.0D-02, 3.7D-14, -6.6D-02, r^2= 4.9D-01 + MO Center= 7.0D-02, -4.8D-14, -6.6D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474686 1 O s 6 0.418151 1 O s 1 -0.208985 1 O s 18 0.171291 3 H s Vector 3 Occ=2.000000D+00 E=-7.258673D-01 - MO Center= -7.8D-02, 1.2D-14, -8.0D-02, r^2= 7.4D-01 + MO Center= -7.8D-02, 1.8D-14, -8.0D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507900 1 O px 7 0.293492 1 O px 18 0.249757 3 H s 16 -0.212915 2 H s Vector 4 Occ=2.000000D+00 E=-5.720800D-01 - MO Center= -3.0D-02, -1.3D-13, 1.7D-01, r^2= 6.9D-01 + MO Center= -3.0D-02, 1.5D-14, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.553667 1 O pz 9 0.401582 1 O pz @@ -59191,13 +60071,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.161468 1 O s Vector 5 Occ=2.000000D+00 E=-5.005206D-01 - MO Center= 1.2D-02, -7.1D-14, 9.3D-02, r^2= 6.0D-01 + MO Center= 1.2D-02, 1.9D-13, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639819 1 O py 8 0.511168 1 O py Vector 6 Occ=0.000000D+00 E= 2.101172D-01 - MO Center= -3.8D-01, 1.0D-13, -6.4D-01, r^2= 2.4D+00 + MO Center= -3.8D-01, 6.1D-14, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.404018 1 O s 17 -1.199641 2 H s @@ -59205,7 +60085,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.204844 1 O pz 7 -0.172201 1 O px Vector 7 Occ=0.000000D+00 E= 3.124918D-01 - MO Center= 4.1D-01, 1.8D-14, -6.2D-01, r^2= 2.6D+00 + MO Center= 4.1D-01, -1.9D-14, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.786342 3 H s 17 -1.111660 2 H s @@ -59213,7 +60093,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.304057 1 O px Vector 8 Occ=0.000000D+00 E= 1.010298D+00 - MO Center= -4.8D-01, -2.3D-14, -1.5D-01, r^2= 1.3D+00 + MO Center= -4.8D-01, 7.9D-15, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.087079 2 H s 17 -0.753008 2 H s @@ -59222,7 +60102,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.176701 1 O pz 2 -0.157663 1 O s Vector 9 Occ=0.000000D+00 E= 1.131733D+00 - MO Center= -1.6D-01, -1.2D-13, 4.4D-01, r^2= 1.3D+00 + MO Center= -1.6D-01, -3.9D-13, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.426954 1 O s 9 0.853406 1 O pz @@ -59232,13 +60112,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.309794 1 O dzz 16 0.294468 2 H s Vector 10 Occ=0.000000D+00 E= 1.167698D+00 - MO Center= 7.1D-03, 7.1D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 7.1D-03, 2.1D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036242 1 O py 4 -0.962546 1 O py Vector 11 Occ=0.000000D+00 E= 1.228857D+00 - MO Center= 1.8D-01, 1.1D-13, -1.6D-02, r^2= 1.1D+00 + MO Center= 1.8D-01, 1.8D-14, -1.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.945917 3 H s 7 -0.887697 1 O px @@ -59248,7 +60128,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.163694 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.416788D+00 - MO Center= -5.7D-02, -6.3D-15, -8.7D-02, r^2= 1.2D+00 + MO Center= -5.7D-02, -8.1D-15, -8.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.294167 1 O s 7 -1.154245 1 O px @@ -59258,7 +60138,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.353825 1 O dxx 16 -0.220700 2 H s Vector 13 Occ=0.000000D+00 E= 1.442946D+00 - MO Center= 3.8D-01, -2.5D-14, -3.7D-01, r^2= 1.3D+00 + MO Center= 3.8D-01, 4.0D-14, -3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.565918 1 O s 19 -1.484410 3 H s @@ -59268,14 +60148,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.390131 1 O dzz 13 -0.344974 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.015312D+00 - MO Center= 4.5D-03, 2.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 4.5D-03, -4.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010374 1 O dzz 10 -0.565926 1 O dxx 13 -0.383710 1 O dyy 6 -0.242254 1 O s Vector 15 Occ=0.000000D+00 E= 2.023791D+00 - MO Center= 3.4D-04, -1.4D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 3.4D-04, -1.2D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.685691 1 O dxy 14 -0.397270 1 O dyz @@ -59287,9 +60167,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.041900730959 0.000000000000 -0.522940142573 - 0.000000000000 6.019632744216 0.000000000000 - -0.522940142573 0.000000000000 3.977732013257 + 2.041900731138 0.000000000000 -0.522940142733 + 0.000000000000 6.019632744616 0.000000000000 + -0.522940142733 0.000000000000 3.977732013478 Mulliken analysis of the total density -------------------------------------- @@ -59305,17 +60185,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.058376 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.857069 0.000000 0.017705 2 2 0 0 -3.063785 0.000000 3.944989 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.175096 0.000000 0.492936 2 0 2 0 -5.325459 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.449392 0.000000 1.826830 NWChem Property Module @@ -59332,17 +60212,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8590542945 A.U. DMX -0.0583763400 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8570685409 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8590542945 A.U. - Dipole moment 2.1835147230 Debye(s) + Dipole moment 2.1835147231 Debye(s) DMX -0.1483789776 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1784674027 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1835147230 DEBYE(S) + Total dipole 2.1835147231 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -59360,8 +60240,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -59375,7 +60255,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 33.5s + Forming initial guess at 64.2s Loading old vectors from job with title : @@ -59383,7 +60263,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 33.5s + Starting SCF solution at 64.2s @@ -59398,62 +60278,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9937117445 1.19D-01 4.69D-02 31.3 - 2 -75.9946320718 7.96D-03 3.66D-03 31.4 - 3 -75.9946397693 3.70D-05 1.80D-05 31.4 - 4 -75.9946397694 3.03D-08 1.17D-08 31.5 + 1 -75.9937117445 1.19D-01 4.69D-02 63.9 + 2 -75.9946320718 7.96D-03 3.66D-03 63.9 + 3 -75.9946397692 3.70D-05 1.80D-05 64.0 + 4 -75.9946397694 3.03D-08 1.17D-08 64.1 Final RHF results ------------------ - Total SCF energy = -75.994639769385 - One-electron energy = -123.023434303264 - Two-electron energy = 37.836252204638 - Nuclear repulsion energy = 9.192542329241 + Total SCF energy = -75.994639769374 + One-electron energy = -123.023434303805 + Two-electron energy = 37.836252204875 + Nuclear repulsion energy = 9.192542329556 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5603 - 2 -1.3449 - 3 -0.7069 - 4 -0.5654 - 5 -0.4979 - 6 0.2021 - 7 0.3043 - 8 0.9941 - 9 1.1303 - 10 1.1680 - 11 1.1954 - 12 1.3974 - 13 1.4355 - 14 2.0236 - 15 2.0320 + 1 -20.5603 + 2 -1.3449 + 3 -0.7069 + 4 -0.5654 + 5 -0.4979 + 6 0.2021 + 7 0.3043 + 8 0.9941 + 9 1.1303 + 10 1.1680 + 11 1.1954 + 12 1.3974 + 13 1.4355 + 14 2.0236 + 15 2.0320 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.344918D+00 - MO Center= 6.8D-02, 3.8D-14, -5.6D-02, r^2= 5.0D-01 + MO Center= 6.8D-02, -5.0D-14, -5.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475753 1 O s 6 0.434931 1 O s 1 -0.209788 1 O s 18 0.161100 3 H s Vector 3 Occ=2.000000D+00 E=-7.069182D-01 - MO Center= -6.7D-02, 1.0D-14, -8.3D-02, r^2= 7.7D-01 + MO Center= -6.7D-02, 1.9D-14, -8.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501157 1 O px 7 0.300040 1 O px 18 0.248360 3 H s 16 -0.205899 2 H s Vector 4 Occ=2.000000D+00 E=-5.653983D-01 - MO Center= -3.9D-02, -1.3D-13, 1.5D-01, r^2= 7.2D-01 + MO Center= -3.9D-02, 9.1D-15, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.548154 1 O pz 9 0.401697 1 O pz @@ -59461,13 +60341,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.159047 1 O s Vector 5 Occ=2.000000D+00 E=-4.979253D-01 - MO Center= 1.2D-02, -5.7D-14, 9.6D-02, r^2= 6.0D-01 + MO Center= 1.2D-02, 2.1D-13, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640396 1 O py 8 0.510621 1 O py Vector 6 Occ=0.000000D+00 E= 2.020973D-01 - MO Center= -4.1D-01, 9.0D-14, -6.3D-01, r^2= 2.4D+00 + MO Center= -4.1D-01, 5.7D-14, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.319809 1 O s 17 -1.174505 2 H s @@ -59475,7 +60355,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.217801 1 O pz 7 -0.179214 1 O px Vector 7 Occ=0.000000D+00 E= 3.043422D-01 - MO Center= 4.5D-01, 1.9D-14, -6.2D-01, r^2= 2.5D+00 + MO Center= 4.5D-01, -1.9D-14, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.717404 3 H s 17 -1.027560 2 H s @@ -59483,7 +60363,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.313067 1 O px Vector 8 Occ=0.000000D+00 E= 9.941419D-01 - MO Center= -5.6D-01, -1.9D-14, -2.3D-01, r^2= 1.3D+00 + MO Center= -5.6D-01, 1.2D-14, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.105811 2 H s 17 -0.869776 2 H s @@ -59493,7 +60373,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.151087 3 H s Vector 9 Occ=0.000000D+00 E= 1.130299D+00 - MO Center= -1.6D-01, -8.2D-14, 3.6D-01, r^2= 1.4D+00 + MO Center= -1.6D-01, -4.1D-13, 3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.507946 1 O s 2 -0.867965 1 O s @@ -59503,13 +60383,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.313186 1 O dzz 19 -0.281215 3 H s Vector 10 Occ=0.000000D+00 E= 1.167967D+00 - MO Center= 7.4D-03, -1.9D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 7.4D-03, 1.8D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036505 1 O py 4 -0.962195 1 O py Vector 11 Occ=0.000000D+00 E= 1.195359D+00 - MO Center= 2.9D-01, 3.2D-13, 2.9D-02, r^2= 1.0D+00 + MO Center= 2.9D-01, 4.0D-14, 2.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.941972 3 H s 7 -0.677359 1 O px @@ -59519,7 +60399,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.184719 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.397353D+00 - MO Center= 9.7D-02, -4.8D-15, -5.1D-05, r^2= 1.3D+00 + MO Center= 9.7D-02, -8.2D-15, -5.1D-05, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.378514 1 O px 3 -1.003061 1 O px @@ -59528,7 +60408,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.208038 1 O s 10 0.162761 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.435506D+00 - MO Center= 1.7D-01, -2.3D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= 1.7D-01, 4.1D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.608148 1 O s 2 -1.445948 1 O s @@ -59538,14 +60418,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.342114 1 O px 16 -0.323987 2 H s Vector 14 Occ=0.000000D+00 E= 2.023618D+00 - MO Center= 4.4D-03, 2.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 4.4D-03, -4.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010291 1 O dzz 10 -0.569778 1 O dxx 13 -0.379965 1 O dyy 6 -0.224902 1 O s Vector 15 Occ=0.000000D+00 E= 2.031973D+00 - MO Center= 1.2D-04, -1.4D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.2D-04, -1.3D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.681675 1 O dxy 14 -0.413974 1 O dyz @@ -59557,9 +60437,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.197854439117 0.000000000000 -0.542606367581 - 0.000000000000 6.476220304936 0.000000000000 - -0.542606367581 0.000000000000 4.278365865820 + 2.197854438953 0.000000000000 -0.542606367710 + 0.000000000000 6.476220304586 0.000000000000 + -0.542606367710 0.000000000000 4.278365865633 Mulliken analysis of the total density -------------------------------------- @@ -59575,17 +60455,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.052833 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.869443 0.000000 -0.017705 2 2 0 0 -3.013561 0.000000 4.243288 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.179460 0.000000 0.511905 2 0 2 0 -5.380254 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.454632 0.000000 1.966225 NWChem Property Module @@ -59602,17 +60482,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8710463788 A.U. DMX -0.0528325203 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8694426484 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8710463788 A.U. - Dipole moment 2.2139957914 Debye(s) - DMX -0.1342878869 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 2.2139957913 Debye(s) + DMX -0.1342878870 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2099194844 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2139957914 DEBYE(S) + Total dipole 2.2139957913 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -59630,8 +60510,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -59645,7 +60525,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 33.6s + Forming initial guess at 64.5s Loading old vectors from job with title : @@ -59653,7 +60533,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 33.6s + Starting SCF solution at 64.5s @@ -59668,62 +60548,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9924970667 1.11D-01 4.78D-02 31.5 - 2 -75.9933370225 7.83D-03 3.66D-03 31.5 - 3 -75.9933447358 4.18D-05 2.05D-05 31.6 - 4 -75.9933447359 3.80D-08 1.53D-08 31.6 + 1 -75.9924970667 1.11D-01 4.78D-02 64.2 + 2 -75.9933370225 7.83D-03 3.66D-03 64.2 + 3 -75.9933447358 4.18D-05 2.05D-05 64.3 + 4 -75.9933447359 3.80D-08 1.53D-08 64.4 Final RHF results ------------------ - Total SCF energy = -75.993344735933 - One-electron energy = -122.444381233420 - Two-electron energy = 37.584374257620 - Nuclear repulsion energy = 8.866662239867 + Total SCF energy = -75.993344735926 + One-electron energy = -122.444381233434 + Two-electron energy = 37.584374257631 + Nuclear repulsion energy = 8.866662239877 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5670 - 2 -1.3274 - 3 -0.6889 - 4 -0.5587 - 5 -0.4957 - 6 0.1935 - 7 0.2955 - 8 0.9792 - 9 1.1231 - 10 1.1665 - 11 1.1681 - 12 1.3820 - 13 1.4316 - 14 2.0317 - 15 2.0399 + 1 -20.5670 + 2 -1.3274 + 3 -0.6889 + 4 -0.5587 + 5 -0.4957 + 6 0.1935 + 7 0.2955 + 8 0.9792 + 9 1.1231 + 10 1.1665 + 11 1.1681 + 12 1.3820 + 13 1.4316 + 14 2.0317 + 15 2.0399 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.327426D+00 - MO Center= 6.5D-02, 3.6D-14, -4.5D-02, r^2= 5.1D-01 + MO Center= 6.5D-02, -5.4D-14, -4.5D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477125 1 O s 6 0.449971 1 O s 1 -0.210753 1 O s 18 0.151436 3 H s Vector 3 Occ=2.000000D+00 E=-6.889238D-01 - MO Center= -5.4D-02, 9.1D-15, -8.6D-02, r^2= 8.0D-01 + MO Center= -5.4D-02, 2.0D-14, -8.6D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494618 1 O px 7 0.305591 1 O px 18 0.247231 3 H s 16 -0.198734 2 H s Vector 4 Occ=2.000000D+00 E=-5.587464D-01 - MO Center= -5.0D-02, -1.3D-13, 1.3D-01, r^2= 7.5D-01 + MO Center= -5.0D-02, 4.8D-15, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.542398 1 O pz 9 0.401177 1 O pz @@ -59731,13 +60611,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.156485 1 O s Vector 5 Occ=2.000000D+00 E=-4.957426D-01 - MO Center= 1.2D-02, -5.0D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 1.2D-02, 2.3D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641267 1 O py 8 0.509752 1 O py Vector 6 Occ=0.000000D+00 E= 1.935224D-01 - MO Center= -4.3D-01, 8.0D-14, -6.3D-01, r^2= 2.4D+00 + MO Center= -4.3D-01, 5.3D-14, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.238147 1 O s 17 -1.147123 2 H s @@ -59745,7 +60625,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.230434 1 O pz 7 -0.185000 1 O px Vector 7 Occ=0.000000D+00 E= 2.955059D-01 - MO Center= 4.8D-01, 1.9D-14, -6.2D-01, r^2= 2.5D+00 + MO Center= 4.8D-01, -1.9D-14, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.650477 3 H s 17 -0.950026 2 H s @@ -59753,7 +60633,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.321820 1 O px Vector 8 Occ=0.000000D+00 E= 9.791883D-01 - MO Center= -6.3D-01, -1.7D-14, -3.1D-01, r^2= 1.3D+00 + MO Center= -6.3D-01, 1.6D-14, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.118962 2 H s 17 -0.965171 2 H s @@ -59763,17 +60643,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.173487 1 O pz 3 0.153595 1 O px Vector 9 Occ=0.000000D+00 E= 1.123103D+00 - MO Center= -7.3D-02, -1.8D-15, 1.3D-01, r^2= 1.6D+00 + MO Center= -7.3D-02, -2.3D-13, 1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.418719 1 O s 18 0.849721 3 H s 2 -0.836771 1 O s 9 0.627967 1 O pz - 7 -0.490635 1 O px 19 -0.453486 3 H s - 17 -0.453226 2 H s 13 -0.357685 1 O dyy + 7 -0.490635 1 O px 17 -0.453226 2 H s + 19 -0.453486 3 H s 13 -0.357685 1 O dyy 5 -0.310019 1 O pz 16 0.295431 2 H s Vector 10 Occ=0.000000D+00 E= 1.166486D+00 - MO Center= 3.1D-01, -7.5D-12, 2.3D-01, r^2= 9.9D-01 + MO Center= 3.1D-01, -4.3D-12, 2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.003588 1 O s 18 -0.771967 3 H s @@ -59783,13 +60663,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.172173 3 H s 12 0.170326 1 O dxz Vector 11 Occ=0.000000D+00 E= 1.168070D+00 - MO Center= 7.6D-03, 7.6D-12, 1.1D-01, r^2= 1.1D+00 + MO Center= 7.6D-03, 4.3D-12, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036935 1 O py 4 -0.961637 1 O py Vector 12 Occ=0.000000D+00 E= 1.382025D+00 - MO Center= 1.3D-01, -3.7D-15, 5.8D-02, r^2= 1.3D+00 + MO Center= 1.3D-01, -6.5D-15, 5.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.454207 1 O px 3 -1.017560 1 O px @@ -59797,7 +60677,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.263242 3 H s 6 0.161842 1 O s Vector 13 Occ=0.000000D+00 E= 1.431642D+00 - MO Center= 9.7D-02, -2.4D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= 9.7D-02, 4.2D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.432347 1 O s 2 -1.389855 1 O s @@ -59807,7 +60687,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.346447 2 H s 13 -0.279716 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.031683D+00 - MO Center= 4.3D-03, 2.3D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 4.3D-03, -4.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009766 1 O dzz 10 -0.573755 1 O dxx @@ -59822,13 +60702,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.359593989760 0.000000000000 -0.562272591102 - 0.000000000000 6.949634848647 0.000000000000 - -0.562272591102 0.000000000000 4.590040858886 + 2.359593989649 0.000000000000 -0.562272591251 + 0.000000000000 6.949634848721 0.000000000000 + -0.562272591251 0.000000000000 4.590040859072 Mulliken analysis of the total density -------------------------------------- @@ -59844,17 +60724,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.047073 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.880124 0.000000 -0.053116 2 2 0 0 -2.962320 0.000000 4.552543 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.182743 0.000000 0.530874 2 0 2 0 -5.433644 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.457003 0.000000 2.111042 NWChem Property Module @@ -59867,19 +60747,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8813820994 A.U. + Dipole moment 0.8813820993 A.U. DMX -0.0470726505 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8801241791 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8813820994 A.U. + Total dipole 0.8813820993 A.U. Dipole moment 2.2402667711 Debye(s) - DMX -0.1196476475 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2370694326 DMZEFC 0.0000000000 + DMX -0.1196476476 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2370694325 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2402667711 DEBYE(S) @@ -59899,8 +60779,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -59914,7 +60794,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 33.8s + Forming initial guess at 64.8s Loading old vectors from job with title : @@ -59922,7 +60802,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 33.8s + Starting SCF solution at 65.0s @@ -59937,62 +60817,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9869438787 1.04D-01 4.44D-02 31.6 - 2 -75.9877114832 7.69D-03 3.65D-03 31.7 - 3 -75.9877192944 4.58D-05 2.16D-05 31.7 - 4 -75.9877192947 4.62D-08 1.74D-08 31.7 + 1 -75.9869438787 1.04D-01 4.44D-02 64.5 + 2 -75.9877114832 7.69D-03 3.65D-03 64.5 + 3 -75.9877192944 4.58D-05 2.16D-05 64.6 + 4 -75.9877192946 4.62D-08 1.74D-08 64.7 Final RHF results ------------------ - Total SCF energy = -75.987719294653 - One-electron energy = -121.895865180005 - Two-electron energy = 37.344900523286 - Nuclear repulsion energy = 8.563245362067 + Total SCF energy = -75.987719294639 + One-electron energy = -121.895865179544 + Two-electron energy = 37.344900523093 + Nuclear repulsion energy = 8.563245361811 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5735 - 2 -1.3116 - 3 -0.6719 - 4 -0.5521 - 5 -0.4940 - 6 0.1845 - 7 0.2860 - 8 0.9658 - 9 1.1036 - 10 1.1503 - 11 1.1680 - 12 1.3714 - 13 1.4287 - 14 2.0394 - 15 2.0476 + 1 -20.5735 + 2 -1.3116 + 3 -0.6719 + 4 -0.5521 + 5 -0.4940 + 6 0.1845 + 7 0.2860 + 8 0.9658 + 9 1.1036 + 10 1.1503 + 11 1.1680 + 12 1.3714 + 13 1.4287 + 14 2.0394 + 15 2.0476 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.311560D+00 - MO Center= 6.2D-02, 3.6D-14, -3.4D-02, r^2= 5.1D-01 + MO Center= 6.2D-02, -5.6D-14, -3.4D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478810 1 O s 6 0.463365 1 O s 1 -0.211837 1 O s Vector 3 Occ=2.000000D+00 E=-6.718644D-01 - MO Center= -4.0D-02, 7.5D-15, -8.9D-02, r^2= 8.3D-01 + MO Center= -4.0D-02, 2.1D-14, -8.9D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488249 1 O px 7 0.310232 1 O px 18 0.246296 3 H s 16 -0.191413 2 H s Vector 4 Occ=2.000000D+00 E=-5.521250D-01 - MO Center= -6.2D-02, -1.3D-13, 1.1D-01, r^2= 7.9D-01 + MO Center= -6.2D-02, -1.1D-15, 1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.536392 1 O pz 9 0.400071 1 O pz @@ -60000,13 +60880,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.153762 1 O s Vector 5 Occ=2.000000D+00 E=-4.939596D-01 - MO Center= 1.2D-02, -3.8D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 1.2D-02, 2.5D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642389 1 O py 8 0.508606 1 O py Vector 6 Occ=0.000000D+00 E= 1.844666D-01 - MO Center= -4.5D-01, 7.2D-14, -6.2D-01, r^2= 2.3D+00 + MO Center= -4.5D-01, 4.8D-14, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.159478 1 O s 17 -1.117915 2 H s @@ -60014,7 +60894,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.242653 1 O pz 7 -0.189470 1 O px Vector 7 Occ=0.000000D+00 E= 2.860211D-01 - MO Center= 5.0D-01, 1.9D-14, -6.1D-01, r^2= 2.4D+00 + MO Center= 5.0D-01, -1.8D-14, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.585239 3 H s 17 -0.879011 2 H s @@ -60022,17 +60902,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.330258 1 O px Vector 8 Occ=0.000000D+00 E= 9.657921D-01 - MO Center= -7.1D-01, -1.5D-14, -3.7D-01, r^2= 1.3D+00 + MO Center= -7.1D-01, 2.0D-14, -3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.129140 2 H s 17 -1.043412 2 H s 6 0.473653 1 O s 18 -0.316436 3 H s 12 0.290097 1 O dxz 19 0.226409 3 H s - 7 0.208391 1 O px 2 -0.207997 1 O s + 2 -0.207997 1 O s 7 0.208391 1 O px 5 0.176659 1 O pz 3 0.169443 1 O px Vector 9 Occ=0.000000D+00 E= 1.103574D+00 - MO Center= 2.0D-01, 1.6D-14, -1.9D-01, r^2= 1.5D+00 + MO Center= 2.0D-01, 2.4D-14, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.092775 3 H s 6 1.032750 1 O s @@ -60042,7 +60922,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.294266 2 H s 15 -0.198483 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.150290D+00 - MO Center= 1.4D-01, -7.6D-13, 5.1D-01, r^2= 9.8D-01 + MO Center= 1.4D-01, -1.2D-12, 5.1D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.525233 1 O s 5 -0.803454 1 O pz @@ -60051,13 +60931,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.279143 1 O dzz 13 -0.213082 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.168034D+00 - MO Center= 7.9D-03, 8.1D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 7.9D-03, 9.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037507 1 O py 4 -0.960903 1 O py Vector 12 Occ=0.000000D+00 E= 1.371361D+00 - MO Center= 1.3D-01, -3.2D-15, 1.1D-01, r^2= 1.3D+00 + MO Center= 1.3D-01, -5.5D-15, 1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.481725 1 O px 3 -1.015212 1 O px @@ -60065,7 +60945,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.307448 1 O s 18 0.160207 3 H s Vector 13 Occ=0.000000D+00 E= 1.428749D+00 - MO Center= 6.1D-02, -2.3D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= 6.1D-02, 4.4D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.246390 1 O s 2 -1.333800 1 O s @@ -60075,14 +60955,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.359139 2 H s 18 -0.283162 3 H s Vector 14 Occ=0.000000D+00 E= 2.039385D+00 - MO Center= 4.2D-03, 2.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 4.2D-03, -4.1D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008886 1 O dzz 10 -0.578043 1 O dxx 13 -0.373852 1 O dyy 6 -0.189442 1 O s Vector 15 Occ=0.000000D+00 E= 2.047554D+00 - MO Center= 2.0D-05, -1.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 2.0D-05, -1.4D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.675621 1 O dxy 14 -0.437888 1 O dyz @@ -60094,9 +60974,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.527119382890 0.000000000000 -0.581938813136 - 0.000000000000 7.439876375347 0.000000000000 - -0.581938813136 0.000000000000 4.912756992457 + 2.527119382835 0.000000000000 -0.581938813305 + 0.000000000000 7.439876375877 0.000000000000 + -0.581938813305 0.000000000000 4.912756993041 Mulliken analysis of the total density -------------------------------------- @@ -60112,17 +60992,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.041166 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.889090 0.000000 -0.088527 2 2 0 0 -2.910533 0.000000 4.872754 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.184920 0.000000 0.549843 2 0 2 0 -5.485669 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.456851 0.000000 2.261281 NWChem Property Module @@ -60139,17 +61019,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8900424663 A.U. DMX -0.0411658343 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8890899650 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8900424663 A.U. - Dipole moment 2.2622793946 Debye(s) + Dipole moment 2.2622793945 Debye(s) DMX -0.1046339049 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2598583595 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2622793946 DEBYE(S) + Total dipole 2.2622793945 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -60167,8 +61047,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -60182,7 +61062,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 33.9s + Forming initial guess at 65.3s Loading old vectors from job with title : @@ -60190,7 +61070,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 33.9s + Starting SCF solution at 65.3s @@ -60205,62 +61085,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9780107817 9.70D-02 4.08D-02 31.8 - 2 -75.9787132327 7.49D-03 3.60D-03 31.8 - 3 -75.9787210050 5.03D-05 2.31D-05 31.8 - 4 -75.9787210053 5.42D-08 2.00D-08 31.9 + 1 -75.9780107817 9.70D-02 4.08D-02 64.8 + 2 -75.9787132327 7.49D-03 3.60D-03 64.8 + 3 -75.9787210050 5.03D-05 2.31D-05 64.9 + 4 -75.9787210053 5.42D-08 2.00D-08 65.0 Final RHF results ------------------ - Total SCF energy = -75.978721005267 - One-electron energy = -121.375563742286 - Two-electron energy = 37.116809850753 - Nuclear repulsion energy = 8.280032886266 + Total SCF energy = -75.978721005269 + One-electron energy = -121.375563742693 + Two-electron energy = 37.116809850944 + Nuclear repulsion energy = 8.280032886480 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5799 - 2 -1.2972 - 3 -0.6557 - 4 -0.5455 - 5 -0.4926 - 6 0.1750 - 7 0.2759 - 8 0.9541 - 9 1.0760 - 10 1.1437 - 11 1.1679 - 12 1.3643 - 13 1.4262 - 14 2.0466 - 15 2.0548 + 1 -20.5799 + 2 -1.2972 + 3 -0.6557 + 4 -0.5455 + 5 -0.4926 + 6 0.1750 + 7 0.2759 + 8 0.9541 + 9 1.0760 + 10 1.1437 + 11 1.1679 + 12 1.3643 + 13 1.4262 + 14 2.0466 + 15 2.0548 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.297240D+00 - MO Center= 5.8D-02, 3.6D-14, -2.3D-02, r^2= 5.2D-01 + MO Center= 5.8D-02, -5.9D-14, -2.3D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480796 1 O s 6 0.475213 1 O s 1 -0.213000 1 O s Vector 3 Occ=2.000000D+00 E=-6.557137D-01 - MO Center= -2.5D-02, 5.7D-15, -9.2D-02, r^2= 8.6D-01 + MO Center= -2.5D-02, 2.2D-14, -9.2D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.482016 1 O px 7 0.314036 1 O px 18 0.245494 3 H s 16 -0.183940 2 H s Vector 4 Occ=2.000000D+00 E=-5.455361D-01 - MO Center= -7.6D-02, -1.3D-13, 9.0D-02, r^2= 8.2D-01 + MO Center= -7.6D-02, -7.6D-15, 9.0D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.530132 1 O pz 9 0.398423 1 O pz @@ -60268,21 +61148,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.161884 2 H s 2 0.150865 1 O s Vector 5 Occ=2.000000D+00 E=-4.925592D-01 - MO Center= 1.1D-02, -2.5D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 1.1D-02, 2.7D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643721 1 O py 8 0.507226 1 O py Vector 6 Occ=0.000000D+00 E= 1.750132D-01 - MO Center= -4.7D-01, 6.4D-14, -6.1D-01, r^2= 2.3D+00 + MO Center= -4.7D-01, 4.4D-14, -6.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.087365 2 H s 6 -1.084154 1 O s + 6 -1.084154 1 O s 17 1.087365 2 H s 19 0.670844 3 H s 9 0.489645 1 O pz 5 0.254387 1 O pz 7 0.192612 1 O px Vector 7 Occ=0.000000D+00 E= 2.759354D-01 - MO Center= 5.2D-01, 1.9D-14, -6.1D-01, r^2= 2.4D+00 + MO Center= 5.2D-01, -1.7D-14, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.521544 3 H s 17 -0.814373 2 H s @@ -60290,7 +61170,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.338330 1 O px 9 0.150335 1 O pz Vector 8 Occ=0.000000D+00 E= 9.541338D-01 - MO Center= -7.8D-01, -1.4D-14, -4.4D-01, r^2= 1.3D+00 + MO Center= -7.8D-01, 2.4D-14, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.137938 2 H s 17 -1.107824 2 H s @@ -60300,7 +61180,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.179984 1 O px Vector 9 Occ=0.000000D+00 E= 1.075956D+00 - MO Center= 4.2D-01, -4.9D-16, -3.2D-01, r^2= 1.3D+00 + MO Center= 4.2D-01, 8.3D-14, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.159843 3 H s 6 0.763781 1 O s @@ -60310,7 +61190,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.213317 1 O dxz 9 0.189866 1 O pz Vector 10 Occ=0.000000D+00 E= 1.143693D+00 - MO Center= 2.9D-02, -5.4D-13, 6.0D-01, r^2= 1.0D+00 + MO Center= 2.9D-02, -1.2D-12, 6.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.777149 1 O s 2 -0.867021 1 O s @@ -60320,13 +61200,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.178175 3 H s Vector 11 Occ=0.000000D+00 E= 1.167884D+00 - MO Center= 8.1D-03, 6.0D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 8.1D-03, 9.2D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038198 1 O py 4 -0.960021 1 O py Vector 12 Occ=0.000000D+00 E= 1.364279D+00 - MO Center= 1.1D-01, -3.1D-15, 1.5D-01, r^2= 1.3D+00 + MO Center= 1.1D-01, -4.8D-15, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.484725 1 O px 3 -1.007868 1 O px @@ -60334,7 +61214,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.363561 1 O s Vector 13 Occ=0.000000D+00 E= 1.426168D+00 - MO Center= 4.0D-02, -2.2D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 4.0D-02, 4.7D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.068517 1 O s 2 -1.281169 1 O s @@ -60344,14 +61224,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.367996 2 H s 18 -0.297017 3 H s Vector 14 Occ=0.000000D+00 E= 2.046638D+00 - MO Center= 4.1D-03, 2.3D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 4.1D-03, -4.1D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007711 1 O dzz 10 -0.582761 1 O dxx 13 -0.370755 1 O dyy 6 -0.172617 1 O s Vector 15 Occ=0.000000D+00 E= 2.054768D+00 - MO Center= 1.1D-04, -1.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.1D-04, -1.4D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.673466 1 O dxy 14 -0.446078 1 O dyz @@ -60363,9 +61243,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.700430618505 0.000000000000 -0.601605033684 - 0.000000000000 7.946944885037 0.000000000000 - -0.601605033684 0.000000000000 5.246514266531 + 2.700430618062 0.000000000000 -0.601605033822 + 0.000000000000 7.946944884736 0.000000000000 + -0.601605033822 0.000000000000 5.246514266675 Mulliken analysis of the total density -------------------------------------- @@ -60381,17 +61261,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.035178 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.896353 0.000000 -0.123938 2 2 0 0 -2.858595 0.000000 5.203920 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.185987 0.000000 0.568813 2 0 2 0 -5.536350 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.454496 0.000000 2.416942 NWChem Property Module @@ -60408,17 +61288,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8970427573 A.U. DMX -0.0351782002 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8963527223 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8963527222 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8970427573 A.U. - Dipole moment 2.2800724941 Debye(s) - DMX -0.0894147419 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2783185867 DMZEFC 0.0000000000 + Dipole moment 2.2800724940 Debye(s) + DMX -0.0894147420 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2783185866 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2800724941 DEBYE(S) + Total dipole 2.2800724940 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -60436,8 +61316,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -60451,7 +61331,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 34.1s + Forming initial guess at 65.6s Loading old vectors from job with title : @@ -60459,7 +61339,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 34.1s + Starting SCF solution at 65.6s @@ -60474,62 +61354,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9664667513 9.10D-02 3.93D-02 31.9 - 2 -75.9671101462 7.29D-03 3.52D-03 31.9 - 3 -75.9671178435 5.47D-05 2.45D-05 32.0 - 4 -75.9671178438 6.12D-08 2.38D-08 32.0 + 1 -75.9664667512 9.10D-02 3.93D-02 65.1 + 2 -75.9671101462 7.29D-03 3.52D-03 65.1 + 3 -75.9671178435 5.47D-05 2.45D-05 65.2 + 4 -75.9671178438 6.12D-08 2.38D-08 65.3 Final RHF results ------------------ - Total SCF energy = -75.967117843816 - One-electron energy = -120.881383498758 - Two-electron energy = 36.899205034422 - Nuclear repulsion energy = 8.015060620520 + Total SCF energy = -75.967117843809 + One-electron energy = -120.881383498719 + Two-electron energy = 36.899205034421 + Nuclear repulsion energy = 8.015060620489 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5862 - 2 -1.2844 - 3 -0.6404 - 4 -0.5390 - 5 -0.4915 - 6 0.1653 - 7 0.2653 - 8 0.9443 - 9 1.0480 - 10 1.1397 - 11 1.1676 - 12 1.3598 - 13 1.4236 - 14 2.0534 - 15 2.0615 + 1 -20.5862 + 2 -1.2844 + 3 -0.6404 + 4 -0.5390 + 5 -0.4915 + 6 0.1653 + 7 0.2653 + 8 0.9443 + 9 1.0480 + 10 1.1397 + 11 1.1676 + 12 1.3598 + 13 1.4236 + 14 2.0534 + 15 2.0615 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.284380D+00 - MO Center= 5.5D-02, 3.5D-14, -1.2D-02, r^2= 5.2D-01 + MO Center= 5.5D-02, -6.1D-14, -1.2D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.485621 1 O s 2 0.483056 1 O s 1 -0.214210 1 O s Vector 3 Occ=2.000000D+00 E=-6.404396D-01 - MO Center= -7.7D-03, 3.8D-15, -9.6D-02, r^2= 9.0D-01 + MO Center= -7.7D-03, 2.4D-14, -9.6D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.475887 1 O px 7 0.317063 1 O px 18 0.244773 3 H s 16 -0.176332 2 H s Vector 4 Occ=2.000000D+00 E=-5.389828D-01 - MO Center= -9.1D-02, -1.4D-13, 6.9D-02, r^2= 8.5D-01 + MO Center= -9.1D-02, -1.5D-14, 6.9D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.523624 1 O pz 9 0.396270 1 O pz @@ -60537,13 +61417,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.175497 2 H s Vector 5 Occ=2.000000D+00 E=-4.915201D-01 - MO Center= 1.1D-02, -1.1D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 1.1D-02, 2.9D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645223 1 O py 8 0.505653 1 O py Vector 6 Occ=0.000000D+00 E= 1.652503D-01 - MO Center= -4.8D-01, 5.6D-14, -6.0D-01, r^2= 2.3D+00 + MO Center= -4.8D-01, 3.9D-14, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.055984 2 H s 6 -1.012428 1 O s @@ -60551,7 +61431,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.265583 1 O pz 7 0.194479 1 O px Vector 7 Occ=0.000000D+00 E= 2.653061D-01 - MO Center= 5.4D-01, 1.8D-14, -6.0D-01, r^2= 2.3D+00 + MO Center= 5.4D-01, -1.7D-14, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.459387 3 H s 17 -0.755878 2 H s @@ -60559,7 +61439,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.345994 1 O px 9 0.157981 1 O pz Vector 8 Occ=0.000000D+00 E= 9.442650D-01 - MO Center= -8.6D-01, -1.2D-14, -5.0D-01, r^2= 1.3D+00 + MO Center= -8.6D-01, 2.7D-14, -5.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.160810 2 H s 16 -1.146263 2 H s @@ -60569,7 +61449,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.185920 1 O px Vector 9 Occ=0.000000D+00 E= 1.048001D+00 - MO Center= 5.5D-01, -4.7D-15, -3.7D-01, r^2= 1.2D+00 + MO Center= 5.5D-01, 8.3D-14, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.174500 3 H s 19 -0.859326 3 H s @@ -60579,23 +61459,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.202151 2 H s 16 0.199630 2 H s Vector 10 Occ=0.000000D+00 E= 1.139706D+00 - MO Center= -1.1D-02, -4.4D-13, 6.2D-01, r^2= 1.0D+00 + MO Center= -1.1D-02, -1.3D-12, 6.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.906605 1 O s 2 -0.944857 1 O s 5 -0.724103 1 O pz 9 0.635582 1 O pz - 15 -0.348527 1 O dzz 10 -0.347454 1 O dxx + 10 -0.347454 1 O dxx 15 -0.348527 1 O dzz 13 -0.319834 1 O dyy 17 -0.214693 2 H s 19 -0.169925 3 H s Vector 11 Occ=0.000000D+00 E= 1.167639D+00 - MO Center= 8.2D-03, 5.0D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 8.2D-03, 9.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038986 1 O py 4 -0.959018 1 O py Vector 12 Occ=0.000000D+00 E= 1.359777D+00 - MO Center= 9.9D-02, -2.8D-15, 1.8D-01, r^2= 1.3D+00 + MO Center= 9.9D-02, -4.4D-15, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.473673 1 O px 3 -0.999361 1 O px @@ -60603,7 +61483,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.374536 1 O s Vector 13 Occ=0.000000D+00 E= 1.423574D+00 - MO Center= 2.7D-02, -2.1D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 2.7D-02, 5.0D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.900566 1 O s 2 -1.231628 1 O s @@ -60613,14 +61493,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.368821 1 O dzz 18 -0.305463 3 H s Vector 14 Occ=0.000000D+00 E= 2.053385D+00 - MO Center= 4.1D-03, 2.1D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 4.1D-03, -4.0D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006284 1 O dzz 10 -0.587996 1 O dxx 13 -0.367288 1 O dyy 6 -0.156838 1 O s Vector 15 Occ=0.000000D+00 E= 2.061516D+00 - MO Center= 2.6D-04, -1.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 2.6D-04, -1.4D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.671800 1 O dxy 14 -0.452309 1 O dyz @@ -60632,9 +61512,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.879527696607 0.000000000000 -0.621271252745 - 0.000000000000 8.470840377717 0.000000000000 - -0.621271252745 0.000000000000 5.591312681110 + 2.879527696213 0.000000000000 -0.621271252902 + 0.000000000000 8.470840377890 0.000000000000 + -0.621271252902 0.000000000000 5.591312681676 Mulliken analysis of the total density -------------------------------------- @@ -60650,17 +61530,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.029175 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.901958 0.000000 -0.159349 2 2 0 0 -2.806814 0.000000 5.546041 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.185965 0.000000 0.587782 2 0 2 0 -5.585692 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.450225 0.000000 2.578026 NWChem Property Module @@ -60677,17 +61557,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.9024299067 A.U. DMX -0.0291749353 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9019581807 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9019581806 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9024299067 A.U. - Dipole moment 2.2937653655 Debye(s) + Dipole moment 2.2937653654 Debye(s) DMX -0.0741558492 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2925663484 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2925663483 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2937653655 DEBYE(S) + Total dipole 2.2937653654 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -60705,8 +61585,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -60720,7 +61600,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 34.2s + Forming initial guess at 65.9s Loading old vectors from job with title : @@ -60728,7 +61608,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 34.2s + Starting SCF solution at 65.9s @@ -60743,55 +61623,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9529291022 8.55D-02 3.76D-02 32.1 - 2 -75.9535186822 7.08D-03 3.42D-03 32.1 - 3 -75.9535262303 1.19D-05 5.76D-06 32.1 - 4 -75.9535262303 4.57D-08 1.93D-08 32.2 + 1 -75.9529291022 8.55D-02 3.76D-02 65.4 + 2 -75.9535186822 7.08D-03 3.42D-03 65.4 + 3 -75.9535262303 1.19D-05 5.76D-06 65.5 + 4 -75.9535262303 4.57D-08 1.93D-08 65.6 Final RHF results ------------------ - Total SCF energy = -75.953526230286 - One-electron energy = -120.411441763205 - Two-electron energy = 36.691303284469 - Nuclear repulsion energy = 7.766612248450 + Total SCF energy = -75.953526230266 + One-electron energy = -120.411441762762 + Two-electron energy = 36.691303284293 + Nuclear repulsion energy = 7.766612248203 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5922 - 2 -1.2729 - 3 -0.6260 - 4 -0.5325 - 5 -0.4908 - 6 0.1553 - 7 0.2542 - 8 0.9361 - 9 1.0223 - 10 1.1362 - 11 1.1673 - 12 1.3571 - 13 1.4207 - 14 2.0596 - 15 2.0678 + 1 -20.5922 + 2 -1.2729 + 3 -0.6260 + 4 -0.5325 + 5 -0.4908 + 6 0.1553 + 7 0.2542 + 8 0.9361 + 9 1.0223 + 10 1.1362 + 11 1.1673 + 12 1.3571 + 13 1.4207 + 14 2.0596 + 15 2.0678 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.272887D+00 - MO Center= 5.2D-02, 3.4D-14, -4.9D-04, r^2= 5.3D-01 + MO Center= 5.2D-02, -6.4D-14, -4.9D-04, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.494695 1 O s 2 0.485556 1 O s 1 -0.215438 1 O s Vector 3 Occ=2.000000D+00 E=-6.260055D-01 - MO Center= 1.1D-02, 1.8D-15, -9.9D-02, r^2= 9.3D-01 + MO Center= 1.1D-02, 2.5D-14, -9.9D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.469838 1 O px 7 0.319370 1 O px @@ -60799,7 +61679,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.158986 3 H s Vector 4 Occ=2.000000D+00 E=-5.324698D-01 - MO Center= -1.1D-01, -1.4D-13, 4.7D-02, r^2= 8.9D-01 + MO Center= -1.1D-01, -2.4D-14, 4.7D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516880 1 O pz 9 0.393649 1 O pz @@ -60807,13 +61687,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.189276 2 H s Vector 5 Occ=2.000000D+00 E=-4.908178D-01 - MO Center= 1.1D-02, 4.0D-15, 1.1D-01, r^2= 5.9D-01 + MO Center= 1.1D-02, 3.1D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646862 1 O py 8 0.503925 1 O py Vector 6 Occ=0.000000D+00 E= 1.552670D-01 - MO Center= -5.0D-01, 4.9D-14, -6.0D-01, r^2= 2.2D+00 + MO Center= -5.0D-01, 3.5D-14, -6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.024267 2 H s 6 -0.944456 1 O s @@ -60821,7 +61701,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.276208 1 O pz 7 0.195175 1 O px Vector 7 Occ=0.000000D+00 E= 2.541994D-01 - MO Center= 5.5D-01, 1.7D-14, -5.9D-01, r^2= 2.3D+00 + MO Center= 5.5D-01, -1.6D-14, -5.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.398872 3 H s 7 -0.715607 1 O px @@ -60829,7 +61709,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.353214 1 O px 9 0.164227 1 O pz Vector 8 Occ=0.000000D+00 E= 9.361347D-01 - MO Center= -9.3D-01, -1.2D-14, -5.5D-01, r^2= 1.3D+00 + MO Center= -9.3D-01, 3.1D-14, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.203768 2 H s 16 -1.154374 2 H s @@ -60839,7 +61719,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.168841 3 H s Vector 9 Occ=0.000000D+00 E= 1.022317D+00 - MO Center= 6.5D-01, -4.6D-15, -4.0D-01, r^2= 1.1D+00 + MO Center= 6.5D-01, 7.3D-14, -4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.178894 3 H s 19 -0.943585 3 H s @@ -60848,7 +61728,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.215176 1 O px 13 -0.179150 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.136183D+00 - MO Center= -2.4D-02, -4.0D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= -2.4D-02, -1.3D-12, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.994569 1 O s 2 -0.995930 1 O s @@ -60858,13 +61738,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.216162 3 H s Vector 11 Occ=0.000000D+00 E= 1.167318D+00 - MO Center= 8.4D-03, 4.5D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 8.4D-03, 9.8D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039849 1 O py 4 -0.957918 1 O py Vector 12 Occ=0.000000D+00 E= 1.357092D+00 - MO Center= 8.3D-02, -2.4D-15, 2.1D-01, r^2= 1.2D+00 + MO Center= 8.3D-02, -4.5D-15, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.454326 1 O px 3 -0.991186 1 O px @@ -60872,7 +61752,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.358563 1 O s 12 0.173752 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.420744D+00 - MO Center= 1.8D-02, -2.0D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 1.8D-02, 5.3D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.742463 1 O s 2 -1.184792 1 O s @@ -60882,14 +61762,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.349483 2 H s 18 -0.311395 3 H s Vector 14 Occ=0.000000D+00 E= 2.059594D+00 - MO Center= 4.0D-03, 2.1D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 4.0D-03, -4.0D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004627 1 O dzz 10 -0.593819 1 O dxx 13 -0.363252 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.067763D+00 - MO Center= 4.6D-04, -1.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 4.6D-04, -1.4D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.670549 1 O dxy 14 -0.456937 1 O dyz @@ -60897,13 +61777,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.064410617195 0.000000000000 -0.640937470319 - 0.000000000000 9.011562853387 0.000000000000 - -0.640937470319 0.000000000000 5.947152236192 + 3.064410616855 0.000000000000 -0.640937470496 + 0.000000000000 9.011562854063 0.000000000000 + -0.640937470496 0.000000000000 5.947152237208 Mulliken analysis of the total density -------------------------------------- @@ -60919,17 +61799,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.023222 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.905981 0.000000 -0.194759 2 2 0 0 -2.755415 0.000000 5.899118 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.184905 0.000000 0.606751 2 0 2 0 -5.633684 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.444290 0.000000 2.744532 NWChem Property Module @@ -60942,21 +61822,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9062788911 A.U. DMX -0.0232215243 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9059813405 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9059813404 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9062788911 A.U. - Dipole moment 2.3035485820 Debye(s) + Dipole moment 2.3035485819 Debye(s) DMX -0.0590236735 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3027922780 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3027922779 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3035485820 DEBYE(S) + Total dipole 2.3035485819 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -60974,8 +61854,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -60989,7 +61869,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 34.4s + Forming initial guess at 66.2s Loading old vectors from job with title : @@ -60997,7 +61877,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 34.4s + Starting SCF solution at 66.2s @@ -61012,55 +61892,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9378936322 8.04D-02 3.58D-02 32.2 - 2 -75.9384405455 2.19D-03 8.23D-04 32.2 - 3 -75.9384411997 3.42D-06 1.39D-06 32.3 - 4 -75.9384411997 8.60D-08 3.34D-08 32.3 + 1 -75.9378936322 8.04D-02 3.58D-02 65.7 + 2 -75.9384405455 2.19D-03 8.23D-04 65.7 + 3 -75.9384411997 3.42D-06 1.39D-06 65.8 + 4 -75.9384411997 8.60D-08 3.34D-08 65.9 Final RHF results ------------------ - Total SCF energy = -75.938441199680 - One-electron energy = -119.964047732465 - Two-electron energy = 36.492425283397 - Nuclear repulsion energy = 7.533181249388 + Total SCF energy = -75.938441199683 + One-electron energy = -119.964047732770 + Two-electron energy = 36.492425283557 + Nuclear repulsion energy = 7.533181249530 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5981 - 2 -1.2627 - 3 -0.6124 - 4 -0.5260 - 5 -0.4904 - 6 0.1451 - 7 0.2427 - 8 0.9296 - 9 0.9997 - 10 1.1326 - 11 1.1669 - 12 1.3557 - 13 1.4175 - 14 2.0653 - 15 2.0735 + 1 -20.5981 + 2 -1.2627 + 3 -0.6124 + 4 -0.5260 + 5 -0.4904 + 6 0.1451 + 7 0.2427 + 8 0.9296 + 9 0.9997 + 10 1.1326 + 11 1.1669 + 12 1.3557 + 13 1.4175 + 14 2.0653 + 15 2.0735 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.262662D+00 - MO Center= 4.9D-02, 3.3D-14, 1.1D-02, r^2= 5.3D-01 + MO Center= 4.9D-02, -2.4D-14, 1.1D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.502541 1 O s 2 0.488255 1 O s 1 -0.216661 1 O s Vector 3 Occ=2.000000D+00 E=-6.123710D-01 - MO Center= 3.1D-02, -4.3D-16, -1.0D-01, r^2= 9.6D-01 + MO Center= 3.1D-02, 2.4D-14, -1.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.463846 1 O px 7 0.321009 1 O px @@ -61068,7 +61948,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.160819 2 H s Vector 4 Occ=2.000000D+00 E=-5.260031D-01 - MO Center= -1.3D-01, -1.4D-13, 2.5D-02, r^2= 9.2D-01 + MO Center= -1.3D-01, -1.1D-13, 2.5D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.509923 1 O pz 9 0.390596 1 O pz @@ -61076,13 +61956,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.193001 2 H s Vector 5 Occ=2.000000D+00 E=-4.904247D-01 - MO Center= 1.1D-02, 2.1D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 1.1D-02, 1.8D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648604 1 O py 8 0.502077 1 O py Vector 6 Occ=0.000000D+00 E= 1.451495D-01 - MO Center= -5.1D-01, 4.3D-14, -5.9D-01, r^2= 2.2D+00 + MO Center= -5.1D-01, 4.7D-14, -5.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.992667 2 H s 6 -0.880303 1 O s @@ -61091,7 +61971,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.153262 2 H s Vector 7 Occ=0.000000D+00 E= 2.426898D-01 - MO Center= 5.6D-01, 1.6D-14, -5.8D-01, r^2= 2.3D+00 + MO Center= 5.6D-01, -1.3D-14, -5.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.340170 3 H s 7 -0.697553 1 O px @@ -61099,7 +61979,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.359964 1 O px 9 0.169110 1 O pz Vector 8 Occ=0.000000D+00 E= 9.295971D-01 - MO Center= -9.9D-01, -1.0D-14, -6.0D-01, r^2= 1.2D+00 + MO Center= -9.9D-01, -1.6D-14, -6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.236636 2 H s 16 -1.161543 2 H s @@ -61108,7 +61988,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.183972 1 O px 19 -0.159568 3 H s Vector 9 Occ=0.000000D+00 E= 9.997206D-01 - MO Center= 7.4D-01, -3.3D-15, -4.3D-01, r^2= 1.1D+00 + MO Center= 7.4D-01, 5.6D-14, -4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.180429 3 H s 19 -1.017586 3 H s @@ -61117,7 +61997,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.157982 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.132595D+00 - MO Center= -2.8D-02, -3.4D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= -2.8D-02, -1.3D-12, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.061734 1 O s 2 -1.035055 1 O s @@ -61127,13 +62007,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.231804 2 H s Vector 11 Occ=0.000000D+00 E= 1.166934D+00 - MO Center= 8.5D-03, 3.9D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 8.5D-03, 1.1D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040769 1 O py 4 -0.956741 1 O py Vector 12 Occ=0.000000D+00 E= 1.355652D+00 - MO Center= 6.6D-02, -1.8D-15, 2.3D-01, r^2= 1.2D+00 + MO Center= 6.6D-02, -2.0D-15, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.430024 1 O px 3 -0.983894 1 O px @@ -61142,7 +62022,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.150046 2 H s Vector 13 Occ=0.000000D+00 E= 1.417501D+00 - MO Center= 1.2D-02, -1.9D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= 1.2D-02, 6.1D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.593793 1 O s 2 -1.140353 1 O s @@ -61152,14 +62032,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.316350 3 H s 17 -0.311964 2 H s Vector 14 Occ=0.000000D+00 E= 2.065252D+00 - MO Center= 4.0D-03, 2.0D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 4.0D-03, -3.8D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.002744 1 O dzz 10 -0.600302 1 O dxx 13 -0.358471 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.073492D+00 - MO Center= 7.0D-04, -1.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 7.0D-04, -1.8D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.669641 1 O dxy 14 -0.460275 1 O dyz @@ -61167,13 +62047,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.255079380269 0.000000000000 -0.660603686407 - 0.000000000000 9.569112312046 0.000000000000 - -0.660603686407 0.000000000000 6.314032931778 + 3.255079379493 0.000000000000 -0.660603686553 + 0.000000000000 9.569112311813 0.000000000000 + -0.660603686553 0.000000000000 6.314032932319 Mulliken analysis of the total density -------------------------------------- @@ -61192,14 +62072,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.017384 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.908522 0.000000 -0.230170 2 2 0 0 -2.704546 0.000000 6.263150 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.182879 0.000000 0.625720 2 0 2 0 -5.680302 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.436903 0.000000 2.916461 NWChem Property Module @@ -61212,21 +62092,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9086884077 A.U. - DMX -0.0173837515 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0173837516 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9085221117 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9086884077 A.U. - Dipole moment 2.3096730086 Debye(s) + Dipole moment 2.3096730084 Debye(s) DMX -0.0441854231 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3092503231 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3092503230 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3096730086 DEBYE(S) + Total dipole 2.3096730084 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -61244,8 +62124,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -61259,7 +62139,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 34.5s + Forming initial guess at 66.5s Loading old vectors from job with title : @@ -61267,7 +62147,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 34.5s + Starting SCF solution at 66.5s @@ -61282,55 +62162,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9217585285 7.58D-02 3.40D-02 32.3 - 2 -75.9222596155 2.13D-03 7.94D-04 32.4 - 3 -75.9222603192 3.39D-06 1.40D-06 32.4 - 4 -75.9222603192 9.28D-08 3.42D-08 32.5 + 1 -75.9217585285 7.58D-02 3.40D-02 66.0 + 2 -75.9222596155 2.13D-03 7.94D-04 66.0 + 3 -75.9222603192 3.39D-06 1.40D-06 66.1 + 4 -75.9222603192 9.28D-08 3.42D-08 66.2 Final RHF results ------------------ - Total SCF energy = -75.922260319185 - One-electron energy = -119.537682690113 - Two-electron energy = 36.301982713777 - Nuclear repulsion energy = 7.313439657151 + Total SCF energy = -75.922260319174 + One-electron energy = -119.537682690038 + Two-electron energy = 36.301982713770 + Nuclear repulsion energy = 7.313439657093 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6039 - 2 -1.2536 - 3 -0.5995 - 4 -0.5196 - 5 -0.4903 - 6 0.1350 - 7 0.2309 - 8 0.9244 - 9 0.9806 - 10 1.1288 - 11 1.1665 - 12 1.3550 - 13 1.4137 - 14 2.0704 - 15 2.0787 + 1 -20.6039 + 2 -1.2536 + 3 -0.5995 + 4 -0.5196 + 5 -0.4903 + 6 0.1350 + 7 0.2309 + 8 0.9244 + 9 0.9806 + 10 1.1288 + 11 1.1665 + 12 1.3550 + 13 1.4137 + 14 2.0704 + 15 2.0787 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.253606D+00 - MO Center= 4.6D-02, 3.2D-14, 2.2D-02, r^2= 5.3D-01 + MO Center= 4.6D-02, -2.8D-14, 2.2D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.509265 1 O s 2 0.491112 1 O s 1 -0.217858 1 O s Vector 3 Occ=2.000000D+00 E=-5.994936D-01 - MO Center= 5.3D-02, -2.8D-15, -1.1D-01, r^2= 9.9D-01 + MO Center= 5.3D-02, 2.5D-14, -1.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.457899 1 O px 7 0.322030 1 O px @@ -61338,7 +62218,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.154655 1 O pz 16 -0.152994 2 H s Vector 4 Occ=2.000000D+00 E=-5.195905D-01 - MO Center= -1.5D-01, -1.5D-13, 3.9D-03, r^2= 9.6D-01 + MO Center= -1.5D-01, -1.2D-13, 3.9D-03, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.502781 1 O pz 9 0.387154 1 O pz @@ -61346,13 +62226,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.196067 2 H s Vector 5 Occ=2.000000D+00 E=-4.903109D-01 - MO Center= 1.1D-02, 4.2D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 1.1D-02, 2.1D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650419 1 O py 8 0.500140 1 O py Vector 6 Occ=0.000000D+00 E= 1.349783D-01 - MO Center= -5.1D-01, 3.7D-14, -5.8D-01, r^2= 2.2D+00 + MO Center= -5.1D-01, 4.1D-14, -5.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.961580 2 H s 6 -0.819957 1 O s @@ -61361,7 +62241,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.161511 2 H s Vector 7 Occ=0.000000D+00 E= 2.308578D-01 - MO Center= 5.7D-01, 1.5D-14, -5.7D-01, r^2= 2.2D+00 + MO Center= 5.7D-01, -1.3D-14, -5.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.283487 3 H s 7 -0.679739 1 O px @@ -61369,7 +62249,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.366223 1 O px 9 0.172705 1 O pz Vector 8 Occ=0.000000D+00 E= 9.243941D-01 - MO Center= -1.0D+00, -1.0D-14, -6.5D-01, r^2= 1.2D+00 + MO Center= -1.0D+00, -1.3D-14, -6.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.256555 2 H s 16 -1.164892 2 H s @@ -61378,7 +62258,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.173894 1 O px 9 0.164222 1 O pz Vector 9 Occ=0.000000D+00 E= 9.805677D-01 - MO Center= 8.1D-01, -1.1D-15, -4.6D-01, r^2= 1.1D+00 + MO Center= 8.1D-01, 5.0D-14, -4.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.178509 3 H s 19 -1.081083 3 H s @@ -61387,7 +62267,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.177268 1 O px Vector 10 Occ=0.000000D+00 E= 1.128807D+00 - MO Center= -2.7D-02, -3.3D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= -2.7D-02, -1.2D-12, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.115332 1 O s 2 -1.067247 1 O s @@ -61397,13 +62277,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.232758 2 H s Vector 11 Occ=0.000000D+00 E= 1.166502D+00 - MO Center= 8.6D-03, 3.8D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 8.6D-03, 1.1D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041729 1 O py 4 -0.955510 1 O py Vector 12 Occ=0.000000D+00 E= 1.355013D+00 - MO Center= 4.9D-02, -1.6D-15, 2.5D-01, r^2= 1.2D+00 + MO Center= 4.9D-02, -2.4D-15, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.402673 1 O px 3 -0.977584 1 O px @@ -61412,7 +62292,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.171578 2 H s Vector 13 Occ=0.000000D+00 E= 1.413712D+00 - MO Center= 9.4D-03, -1.9D-14, -3.8D-01, r^2= 1.1D+00 + MO Center= 9.4D-03, 6.1D-14, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.453967 1 O s 9 -1.130075 1 O pz @@ -61422,14 +62302,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.321344 3 H s 17 -0.275331 2 H s Vector 14 Occ=0.000000D+00 E= 2.070361D+00 - MO Center= 3.9D-03, 1.9D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 3.9D-03, -3.8D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000623 1 O dzz 10 -0.607521 1 O dxx 13 -0.352776 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.078703D+00 - MO Center= 9.7D-04, -1.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 9.7D-04, -1.8D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.669007 1 O dxy 14 -0.462601 1 O dyz @@ -61437,13 +62317,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.451533985829 0.000000000000 -0.680269901007 - 0.000000000000 10.143488753696 0.000000000000 - -0.680269901007 0.000000000000 6.691954767867 + 3.451533985101 0.000000000000 -0.680269901173 + 0.000000000000 10.143488753984 0.000000000000 + -0.680269901173 0.000000000000 6.691954768884 Mulliken analysis of the total density -------------------------------------- @@ -61462,14 +62342,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.011727 0.000000 -0.120971 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.909700 0.000000 -0.265581 2 2 0 0 -2.654278 0.000000 6.638137 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.179984 0.000000 0.644690 2 0 2 0 -5.725512 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.428238 0.000000 3.093811 NWChem Property Module @@ -61482,21 +62362,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9097757770 A.U. + Dipole moment 0.9097757769 A.U. DMX -0.0117267595 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9097001965 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9097757770 A.U. + Total dipole 0.9097757769 A.U. - Dipole moment 2.3124368465 Debye(s) + Dipole moment 2.3124368463 Debye(s) DMX -0.0298066748 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3122447386 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3122447384 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3124368465 DEBYE(S) + Total dipole 2.3124368463 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -61514,8 +62394,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -61529,7 +62409,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 34.7s + Forming initial guess at 66.8s Loading old vectors from job with title : @@ -61537,7 +62417,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 34.7s + Starting SCF solution at 66.8s @@ -61552,50 +62432,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.2831907364 1.97D+00 9.13D-01 32.5 - 2 -75.4875754917 6.13D-01 2.92D-01 32.5 - 3 -75.5131153050 1.63D-01 7.01D-02 32.5 - 4 -75.5152514093 6.91D-03 2.37D-03 32.5 - 5 -75.5152549773 9.22D-06 3.40D-06 32.6 - 6 -75.5152549773 1.75D-08 5.60D-09 32.6 + 1 -75.2831907362 1.97D+00 9.13D-01 66.2 + 2 -75.4875754916 6.13D-01 2.92D-01 66.3 + 3 -75.5131153049 1.63D-01 7.01D-02 66.3 + 4 -75.5152514092 6.91D-03 2.37D-03 66.4 + 5 -75.5152549772 9.22D-06 3.40D-06 66.4 + 6 -75.5152549772 1.75D-08 5.60D-09 66.5 Final RHF results ------------------ - Total SCF energy = -75.515254977322 - One-electron energy = -129.295047978133 - Two-electron energy = 40.538864396341 - Nuclear repulsion energy = 13.240928604471 + Total SCF energy = -75.515254977218 + One-electron energy = -129.295047978524 + Two-electron energy = 40.538864396491 + Nuclear repulsion energy = 13.240928604814 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5193 - 2 -1.5569 - 3 -0.8813 - 4 -0.6193 - 5 -0.5318 - 6 0.2456 - 7 0.3468 - 8 1.0538 - 9 1.1419 - 10 1.1545 - 11 1.4344 - 12 1.4771 - 13 1.8136 - 14 1.9772 - 15 1.9786 + 1 -20.5193 + 2 -1.5569 + 3 -0.8813 + 4 -0.6193 + 5 -0.5318 + 6 0.2456 + 7 0.3468 + 8 1.0538 + 9 1.1419 + 10 1.1545 + 11 1.4344 + 12 1.4771 + 13 1.8136 + 14 1.9772 + 15 1.9786 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.556905D+00 - MO Center= 1.1D-01, 5.1D-14, -1.2D-01, r^2= 3.8D-01 + MO Center= 1.1D-01, 1.1D-14, -1.2D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.462872 1 O s 18 0.285825 3 H s @@ -61603,7 +62483,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.178000 1 O pz Vector 3 Occ=2.000000D+00 E=-8.813039D-01 - MO Center= -1.6D-01, 2.0D-14, -5.3D-02, r^2= 5.3D-01 + MO Center= -1.6D-01, 1.2D-14, -5.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.559287 1 O px 18 0.279948 3 H s @@ -61611,20 +62491,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.153562 1 O s Vector 4 Occ=2.000000D+00 E=-6.193047D-01 - MO Center= 1.0D-02, -1.3D-13, 2.7D-01, r^2= 5.4D-01 + MO Center= 1.0D-02, -4.2D-14, 2.7D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.586327 1 O pz 9 0.376100 1 O pz 6 0.354577 1 O s 2 0.178667 1 O s Vector 5 Occ=2.000000D+00 E=-5.318104D-01 - MO Center= 1.6D-02, -2.3D-13, 6.9D-02, r^2= 5.9D-01 + MO Center= 1.6D-02, 7.0D-14, 6.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650624 1 O py 8 0.498837 1 O py Vector 6 Occ=0.000000D+00 E= 2.456214D-01 - MO Center= -2.6D-01, 8.0D-14, -6.4D-01, r^2= 2.5D+00 + MO Center= -2.6D-01, -1.1D-13, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.994797 1 O s 17 -1.313533 2 H s @@ -61632,7 +62512,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.153290 1 O px Vector 7 Occ=0.000000D+00 E= 3.468011D-01 - MO Center= 1.9D-01, 2.5D-14, -5.7D-01, r^2= 2.9D+00 + MO Center= 1.9D-01, -2.5D-15, -5.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.510357 3 H s 17 -1.787059 2 H s @@ -61640,7 +62520,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.239872 1 O px Vector 8 Occ=0.000000D+00 E= 1.053834D+00 - MO Center= -2.9D-01, -4.6D-14, 4.1D-01, r^2= 1.2D+00 + MO Center= -2.9D-01, -9.3D-14, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.268568 1 O px 19 -0.990322 3 H s @@ -61650,7 +62530,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.282044 1 O s 10 0.173105 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.141921D+00 - MO Center= 1.8D-01, 4.7D-14, 2.3D-01, r^2= 1.2D+00 + MO Center= 1.8D-01, 1.6D-17, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.145328 1 O px 16 0.954014 2 H s @@ -61660,23 +62540,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.224574 1 O dxz 13 -0.182618 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.154549D+00 - MO Center= 5.7D-03, 1.6D-13, 9.9D-02, r^2= 1.1D+00 + MO Center= 5.7D-03, 1.4D-13, 9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042399 1 O py 4 -0.954246 1 O py Vector 11 Occ=0.000000D+00 E= 1.434428D+00 - MO Center= -3.3D-01, -3.5D-14, -1.6D-01, r^2= 1.1D+00 + MO Center= -3.3D-01, -3.3D-14, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.356864 2 H s 7 1.296700 1 O px 19 -1.179659 3 H s 3 -0.773969 1 O px 16 -0.664093 2 H s 5 -0.445888 1 O pz 18 -0.345647 3 H s 12 -0.287095 1 O dxz - 6 0.274684 1 O s 2 0.274305 1 O s + 2 0.274305 1 O s 6 0.274684 1 O s Vector 12 Occ=0.000000D+00 E= 1.477137D+00 - MO Center= 2.9D-02, -2.7D-15, -2.7D-01, r^2= 1.6D+00 + MO Center= 2.9D-02, 7.3D-14, -2.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.965519 1 O s 19 -1.654146 3 H s @@ -61686,7 +62566,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.325154 1 O dyy 16 -0.294962 2 H s Vector 13 Occ=0.000000D+00 E= 1.813571D+00 - MO Center= 2.7D-01, -6.7D-14, -6.0D-02, r^2= 7.5D-01 + MO Center= 2.7D-01, 5.2D-15, -6.0D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.532174 1 O s 19 -1.236456 3 H s @@ -61696,7 +62576,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.402767 1 O dxx 15 -0.319479 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.977197D+00 - MO Center= 7.7D-03, 6.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 7.7D-03, 2.0D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.967426 1 O dzz 13 -0.539842 1 O dyy @@ -61704,7 +62584,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.153283 1 O dxz Vector 15 Occ=0.000000D+00 E= 1.978640D+00 - MO Center= 1.0D-02, -1.7D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= 1.0D-02, -1.8D-14, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.722981 1 O dxy 14 -0.171268 1 O dyz @@ -61716,9 +62596,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.128872626111 0.000000000000 -0.539387094979 - 0.000000000000 3.343731293546 0.000000000000 - -0.539387094979 0.000000000000 2.214858667434 + 1.128872626539 0.000000000000 -0.539387095066 + 0.000000000000 3.343731293428 0.000000000000 + -0.539387095066 0.000000000000 2.214858666889 Mulliken analysis of the total density -------------------------------------- @@ -61734,17 +62614,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.117301 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.735278 0.000000 0.265581 2 2 0 0 -3.310360 0.000000 2.194018 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.166661 0.000000 0.504211 2 0 2 0 -4.887178 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.288634 0.000000 1.019407 NWChem Property Module @@ -61759,19 +62639,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7445754828 A.U. + Dipole moment 0.7445754829 A.U. DMX -0.1173008481 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7352776079 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7352776080 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7445754828 A.U. + Total dipole 0.7445754829 A.U. - Dipole moment 1.8925364084 Debye(s) + Dipole moment 1.8925364087 Debye(s) DMX -0.2981512699 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8689033890 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8689033892 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8925364084 DEBYE(S) + Total dipole 1.8925364087 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -61789,8 +62669,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -61804,7 +62684,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 34.9s + Forming initial guess at 67.1s Loading old vectors from job with title : @@ -61812,7 +62692,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 34.9s + Starting SCF solution at 67.1s @@ -61827,48 +62707,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.6500446320 1.86D-01 7.17D-02 32.6 - 2 -75.6517488046 8.27D-03 3.35D-03 32.7 - 3 -75.6517550334 4.43D-05 1.78D-05 32.7 - 4 -75.6517550335 9.92D-08 5.16D-08 32.7 + 1 -75.6500446320 1.86D-01 7.17D-02 66.6 + 2 -75.6517488046 8.27D-03 3.35D-03 66.6 + 3 -75.6517550334 4.43D-05 1.78D-05 66.7 + 4 -75.6517550335 9.92D-08 5.16D-08 66.8 Final RHF results ------------------ - Total SCF energy = -75.651755033517 - One-electron energy = -128.343828598336 - Two-electron energy = 40.130388901437 - Nuclear repulsion energy = 12.561684663382 + Total SCF energy = -75.651755033542 + One-electron energy = -128.343828597874 + Two-electron energy = 40.130388901223 + Nuclear repulsion energy = 12.561684663109 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5203 - 2 -1.5263 - 3 -0.8566 - 4 -0.6122 - 5 -0.5261 - 6 0.2417 - 7 0.3439 - 8 1.0577 - 9 1.1330 - 10 1.1581 - 11 1.3972 - 12 1.4697 - 13 1.7703 - 14 1.9778 - 15 1.9824 + 1 -20.5203 + 2 -1.5263 + 3 -0.8566 + 4 -0.6122 + 5 -0.5261 + 6 0.2417 + 7 0.3439 + 8 1.0577 + 9 1.1330 + 10 1.1581 + 11 1.3972 + 12 1.4697 + 13 1.7703 + 14 1.9778 + 15 1.9824 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.526310D+00 - MO Center= 1.1D-01, 5.4D-14, -1.2D-01, r^2= 4.0D-01 + MO Center= 1.1D-01, 1.1D-14, -1.2D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466304 1 O s 18 0.269405 3 H s @@ -61876,7 +62756,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.167778 1 O pz Vector 3 Occ=2.000000D+00 E=-8.566323D-01 - MO Center= -1.6D-01, 1.9D-14, -5.5D-02, r^2= 5.5D-01 + MO Center= -1.6D-01, 1.2D-14, -5.5D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.550428 1 O px 18 0.273103 3 H s @@ -61884,7 +62764,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.153965 1 O s Vector 4 Occ=2.000000D+00 E=-6.121761D-01 - MO Center= 6.2D-03, -1.3D-13, 2.6D-01, r^2= 5.6D-01 + MO Center= 6.2D-03, -2.9D-14, 2.6D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.581493 1 O pz 9 0.382281 1 O pz @@ -61892,13 +62772,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.152430 2 H s Vector 5 Occ=2.000000D+00 E=-5.261138D-01 - MO Center= 1.6D-02, -2.3D-13, 7.3D-02, r^2= 5.9D-01 + MO Center= 1.6D-02, 5.4D-14, 7.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647388 1 O py 8 0.502442 1 O py Vector 6 Occ=0.000000D+00 E= 2.416724D-01 - MO Center= -2.9D-01, 7.1D-14, -6.4D-01, r^2= 2.5D+00 + MO Center= -2.9D-01, -1.1D-13, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.900433 1 O s 17 -1.308438 2 H s @@ -61906,7 +62786,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.164535 1 O px Vector 7 Occ=0.000000D+00 E= 3.439372D-01 - MO Center= 2.4D-01, 2.6D-14, -5.8D-01, r^2= 2.8D+00 + MO Center= 2.4D-01, -5.5D-15, -5.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.402771 3 H s 17 -1.652079 2 H s @@ -61914,17 +62794,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.246602 1 O px Vector 8 Occ=0.000000D+00 E= 1.057684D+00 - MO Center= -3.2D-01, -4.9D-14, 3.9D-01, r^2= 1.1D+00 + MO Center= -3.2D-01, -9.1D-14, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.309460 1 O px 19 -0.854079 3 H s - 9 -0.852074 1 O pz 18 -0.723603 3 H s + 7 1.309460 1 O px 9 -0.852074 1 O pz + 19 -0.854079 3 H s 18 -0.723603 3 H s 5 0.545442 1 O pz 16 0.472377 2 H s 6 0.274680 1 O s 17 0.246907 2 H s 2 0.245654 1 O s 10 0.172122 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.132988D+00 - MO Center= 1.4D-01, 5.9D-14, 2.3D-01, r^2= 1.2D+00 + MO Center= 1.4D-01, -7.0D-15, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.926237 2 H s 9 0.838797 1 O pz @@ -61934,13 +62814,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.212484 1 O dyy 15 -0.187930 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.158080D+00 - MO Center= 6.3D-03, 1.5D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 6.3D-03, 1.4D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040657 1 O py 4 -0.956665 1 O py Vector 11 Occ=0.000000D+00 E= 1.397227D+00 - MO Center= -3.0D-01, -3.0D-14, -1.3D-01, r^2= 1.2D+00 + MO Center= -3.0D-01, -3.2D-14, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.376414 1 O px 17 1.308911 2 H s @@ -61950,7 +62830,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.227701 1 O s 12 -0.206204 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.469672D+00 - MO Center= 2.0D-02, -6.8D-15, -2.9D-01, r^2= 1.6D+00 + MO Center= 2.0D-02, 7.7D-14, -2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.782745 1 O s 2 -1.598699 1 O s @@ -61960,7 +62840,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.313198 1 O dyy 16 -0.310912 2 H s Vector 13 Occ=0.000000D+00 E= 1.770253D+00 - MO Center= 3.1D-01, -6.8D-14, -9.4D-02, r^2= 7.5D-01 + MO Center= 3.1D-01, 3.3D-15, -9.4D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.475714 1 O s 19 -1.240072 3 H s @@ -61970,7 +62850,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.317646 1 O pz 10 0.317201 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.977795D+00 - MO Center= 6.9D-03, 7.1D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 6.9D-03, -9.6D-16, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.985226 1 O dzz 10 -0.495050 1 O dxx @@ -61978,7 +62858,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.154972 1 O s Vector 15 Occ=0.000000D+00 E= 1.982426D+00 - MO Center= 8.0D-03, -2.1D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 8.0D-03, -1.7D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.712938 1 O dxy 14 -0.252886 1 O dyz @@ -61990,9 +62870,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.244325436783 0.000000000000 -0.566919828453 - 0.000000000000 3.682529973337 0.000000000000 - -0.566919828453 0.000000000000 2.438204536554 + 1.244325437275 0.000000000000 -0.566919828564 + 0.000000000000 3.682529973529 0.000000000000 + -0.566919828564 0.000000000000 2.438204536254 Mulliken analysis of the total density -------------------------------------- @@ -62008,17 +62888,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.115099 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.754739 0.000000 0.230170 2 2 0 0 -3.286116 0.000000 2.415629 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.180733 0.000000 0.530768 2 0 2 0 -4.955097 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.323710 0.000000 1.120846 NWChem Property Module @@ -62033,19 +62913,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7634653170 A.U. + Dipole moment 0.7634653171 A.U. DMX -0.1150990601 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7547393567 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7547393568 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7634653170 A.U. + Total dipole 0.7634653171 A.U. - Dipole moment 1.9405499405 Debye(s) - DMX -0.2925548407 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9183705943 DMZEFC 0.0000000000 + Dipole moment 1.9405499408 Debye(s) + DMX -0.2925548406 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9183705945 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9405499405 DEBYE(S) + Total dipole 1.9405499408 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -62063,8 +62943,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -62078,7 +62958,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 35.0s + Forming initial guess at 67.4s Loading old vectors from job with title : @@ -62086,7 +62966,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 35.0s + Starting SCF solution at 67.4s @@ -62101,48 +62981,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7531704241 1.77D-01 7.17D-02 32.8 - 2 -75.7547628894 8.35D-03 3.45D-03 32.8 - 3 -75.7547695192 2.23D-05 8.29D-06 32.8 - 4 -75.7547695192 5.29D-08 3.52D-08 32.9 + 1 -75.7531704240 1.77D-01 7.17D-02 66.9 + 2 -75.7547628893 8.35D-03 3.45D-03 66.9 + 3 -75.7547695190 2.23D-05 8.29D-06 67.0 + 4 -75.7547695191 5.29D-08 3.52D-08 67.1 Final RHF results ------------------ - Total SCF energy = -75.754769519206 - One-electron energy = -127.451973021390 - Two-electron energy = 39.746938940047 - Nuclear repulsion energy = 11.950264562137 + Total SCF energy = -75.754769519076 + One-electron energy = -127.451973022387 + Two-electron energy = 39.746938940462 + Nuclear repulsion energy = 11.950264562849 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5234 - 2 -1.4968 - 3 -0.8328 - 4 -0.6051 - 5 -0.5209 - 6 0.2371 - 7 0.3405 - 8 1.0572 - 9 1.1255 - 10 1.1609 - 11 1.3654 - 12 1.4626 - 13 1.7202 - 14 1.9808 - 15 1.9873 + 1 -20.5234 + 2 -1.4968 + 3 -0.8328 + 4 -0.6051 + 5 -0.5209 + 6 0.2371 + 7 0.3405 + 8 1.0572 + 9 1.1255 + 10 1.1609 + 11 1.3654 + 12 1.4626 + 13 1.7202 + 14 1.9808 + 15 1.9873 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.496777D+00 - MO Center= 1.1D-01, 5.6D-14, -1.1D-01, r^2= 4.1D-01 + MO Center= 1.1D-01, 1.1D-14, -1.1D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468662 1 O s 6 0.293152 1 O s @@ -62150,7 +63030,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.157535 1 O pz Vector 3 Occ=2.000000D+00 E=-8.328066D-01 - MO Center= -1.5D-01, 1.7D-14, -5.7D-02, r^2= 5.8D-01 + MO Center= -1.5D-01, 1.2D-14, -5.7D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.542010 1 O px 18 0.267455 3 H s @@ -62158,7 +63038,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.154591 1 O s Vector 4 Occ=2.000000D+00 E=-6.051291D-01 - MO Center= 1.1D-03, -1.3D-13, 2.5D-01, r^2= 5.8D-01 + MO Center= 1.1D-03, -1.8D-14, 2.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.576546 1 O pz 9 0.387516 1 O pz @@ -62166,13 +63046,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.155845 2 H s Vector 5 Occ=2.000000D+00 E=-5.209064D-01 - MO Center= 1.6D-02, -2.4D-13, 7.6D-02, r^2= 5.9D-01 + MO Center= 1.6D-02, 3.6D-14, 7.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644870 1 O py 8 0.505259 1 O py Vector 6 Occ=0.000000D+00 E= 2.371041D-01 - MO Center= -3.3D-01, 6.3D-14, -6.5D-01, r^2= 2.5D+00 + MO Center= -3.3D-01, -1.1D-13, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.805591 1 O s 17 -1.301289 2 H s @@ -62180,7 +63060,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.176145 1 O px Vector 7 Occ=0.000000D+00 E= 3.404594D-01 - MO Center= 2.9D-01, 2.7D-14, -6.0D-01, r^2= 2.8D+00 + MO Center= 2.9D-01, -9.0D-15, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.305185 3 H s 17 -1.524563 2 H s @@ -62188,7 +63068,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.253647 1 O px Vector 8 Occ=0.000000D+00 E= 1.057185D+00 - MO Center= -3.4D-01, -5.1D-14, 3.2D-01, r^2= 1.1D+00 + MO Center= -3.4D-01, -8.5D-14, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.295914 1 O px 18 -0.695416 3 H s @@ -62198,7 +63078,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.159399 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.125531D+00 - MO Center= 5.8D-02, 7.6D-14, 2.5D-01, r^2= 1.3D+00 + MO Center= 5.8D-02, -1.9D-14, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.921448 1 O pz 16 0.840678 2 H s @@ -62214,7 +63094,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 8 1.039275 1 O py 4 -0.958560 1 O py Vector 11 Occ=0.000000D+00 E= 1.365425D+00 - MO Center= -2.3D-01, -2.5D-14, -7.9D-02, r^2= 1.2D+00 + MO Center= -2.3D-01, -3.1D-14, -7.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.435235 1 O px 17 1.229188 2 H s @@ -62224,7 +63104,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.166798 1 O s Vector 12 Occ=0.000000D+00 E= 1.462615D+00 - MO Center= 5.2D-03, -1.1D-14, -3.0D-01, r^2= 1.5D+00 + MO Center= 5.2D-03, 7.9D-14, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.590607 1 O s 2 -1.568152 1 O s @@ -62234,7 +63114,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.322290 2 H s 13 -0.301852 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.720152D+00 - MO Center= 3.5D-01, -6.5D-14, -1.3D-01, r^2= 7.5D-01 + MO Center= 3.5D-01, 8.1D-16, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.429421 1 O s 19 -1.253758 3 H s @@ -62244,14 +63124,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.346223 1 O pz 10 0.236186 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.980842D+00 - MO Center= 6.7D-03, 7.2D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 6.7D-03, -1.8D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.995594 1 O dzz 10 -0.522273 1 O dxx 13 -0.451086 1 O dyy 6 -0.217617 1 O s Vector 15 Occ=0.000000D+00 E= 1.987262D+00 - MO Center= 6.1D-03, -1.9D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 6.1D-03, -1.6D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.701438 1 O dxy 14 -0.321513 1 O dyz @@ -62263,9 +63143,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.365564089941 0.000000000000 -0.594452560440 - 0.000000000000 4.038155636118 0.000000000000 - -0.594452560440 0.000000000000 2.672591546178 + 1.365564090183 0.000000000000 -0.594452560505 + 0.000000000000 4.038155635720 0.000000000000 + -0.594452560505 0.000000000000 2.672591545537 Mulliken analysis of the total density -------------------------------------- @@ -62281,17 +63161,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.111830 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.773869 0.000000 0.194759 2 2 0 0 -3.256628 0.000000 2.648197 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.194124 0.000000 0.557325 2 0 2 0 -5.020835 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.354037 0.000000 1.227707 NWChem Property Module @@ -62306,19 +63186,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7819070910 A.U. + Dipole moment 0.7819070911 A.U. DMX -0.1118299079 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7738687038 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7819070910 A.U. + Total dipole 0.7819070911 A.U. - Dipole moment 1.9874246088 Debye(s) + Dipole moment 1.9874246090 Debye(s) DMX -0.2842454219 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9669929120 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9669929122 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9874246088 DEBYE(S) + Total dipole 1.9874246090 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -62336,8 +63216,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -62351,7 +63231,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 35.1s + Forming initial guess at 67.7s Loading old vectors from job with title : @@ -62359,7 +63239,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 35.1s + Starting SCF solution at 67.7s @@ -62374,55 +63254,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8300211145 1.68D-01 7.02D-02 32.9 - 2 -75.8314959939 8.38D-03 3.50D-03 32.9 - 3 -75.8315029003 2.46D-05 9.94D-06 33.0 - 4 -75.8315029004 6.45D-08 4.26D-08 33.0 + 1 -75.8300211145 1.68D-01 7.02D-02 67.1 + 2 -75.8314959938 8.38D-03 3.50D-03 67.2 + 3 -75.8315029003 2.46D-05 9.94D-06 67.3 + 4 -75.8315029003 6.45D-08 4.26D-08 67.4 Final RHF results ------------------ - Total SCF energy = -75.831502900369 - One-electron energy = -126.615100367046 - Two-electron energy = 39.386785540109 - Nuclear repulsion energy = 11.396811926567 + Total SCF energy = -75.831502900329 + One-electron energy = -126.615100367253 + Two-electron energy = 39.386785540186 + Nuclear repulsion energy = 11.396811926738 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5280 - 2 -1.4686 - 3 -0.8099 - 4 -0.5981 - 5 -0.5162 - 6 0.2319 - 7 0.3363 - 8 1.0508 - 9 1.1215 - 10 1.1630 - 11 1.3384 - 12 1.4560 - 13 1.6653 - 14 1.9857 - 15 1.9930 + 1 -20.5280 + 2 -1.4686 + 3 -0.8099 + 4 -0.5981 + 5 -0.5162 + 6 0.2319 + 7 0.3363 + 8 1.0508 + 9 1.1215 + 10 1.1630 + 11 1.3384 + 12 1.4560 + 13 1.6653 + 14 1.9857 + 15 1.9930 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.468593D+00 - MO Center= 1.1D-01, 5.9D-14, -1.0D-01, r^2= 4.3D-01 + MO Center= 1.1D-01, 1.1D-14, -1.0D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470248 1 O s 6 0.320092 1 O s 18 0.238363 3 H s 1 -0.209206 1 O s Vector 3 Occ=2.000000D+00 E=-8.098674D-01 - MO Center= -1.5D-01, 1.6D-14, -5.9D-02, r^2= 6.1D-01 + MO Center= -1.5D-01, 1.3D-14, -5.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.533941 1 O px 18 0.262964 3 H s @@ -62430,7 +63310,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.155407 1 O s Vector 4 Occ=2.000000D+00 E=-5.981296D-01 - MO Center= -5.1D-03, -1.3D-13, 2.3D-01, r^2= 6.1D-01 + MO Center= -5.1D-03, -6.1D-15, 2.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.571406 1 O pz 9 0.391756 1 O pz @@ -62438,13 +63318,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.159533 2 H s Vector 5 Occ=2.000000D+00 E=-5.161540D-01 - MO Center= 1.7D-02, -2.4D-13, 7.9D-02, r^2= 6.0D-01 + MO Center= 1.7D-02, 1.8D-14, 7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642996 1 O py 8 0.507373 1 O py Vector 6 Occ=0.000000D+00 E= 2.318731D-01 - MO Center= -3.6D-01, 5.5D-14, -6.5D-01, r^2= 2.5D+00 + MO Center= -3.6D-01, -1.0D-13, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.710656 1 O s 17 -1.291320 2 H s @@ -62452,7 +63332,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.187790 1 O px 5 -0.154479 1 O pz Vector 7 Occ=0.000000D+00 E= 3.363489D-01 - MO Center= 3.5D-01, 2.8D-14, -6.0D-01, r^2= 2.7D+00 + MO Center= 3.5D-01, -1.2D-14, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.215432 3 H s 17 -1.404231 2 H s @@ -62460,7 +63340,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.260917 1 O px Vector 8 Occ=0.000000D+00 E= 1.050755D+00 - MO Center= -3.6D-01, -5.2D-14, 2.0D-01, r^2= 1.1D+00 + MO Center= -3.6D-01, -7.3D-14, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.188515 1 O px 16 0.849570 2 H s @@ -62469,7 +63349,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.294439 1 O s 12 0.190190 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.121547D+00 - MO Center= -3.5D-02, 9.7D-14, 3.0D-01, r^2= 1.3D+00 + MO Center= -3.5D-02, -3.8D-14, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.979772 1 O pz 6 0.840356 1 O s @@ -62479,13 +63359,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.221625 3 H s 12 0.200267 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.163049D+00 - MO Center= 7.6D-03, 1.4D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 7.6D-03, 1.6D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038222 1 O py 4 -0.959985 1 O py Vector 11 Occ=0.000000D+00 E= 1.338360D+00 - MO Center= -1.6D-01, -1.9D-14, -2.6D-02, r^2= 1.3D+00 + MO Center= -1.6D-01, -3.0D-14, -2.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.462805 1 O px 17 1.124082 2 H s @@ -62495,7 +63375,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.150195 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.456047D+00 - MO Center= -1.4D-02, -1.5D-14, -3.2D-01, r^2= 1.5D+00 + MO Center= -1.4D-02, 8.1D-14, -3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.386299 1 O s 2 -1.529752 1 O s @@ -62505,7 +63385,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.332791 2 H s 13 -0.288935 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.665285D+00 - MO Center= 4.0D-01, -6.2D-14, -1.6D-01, r^2= 7.6D-01 + MO Center= 4.0D-01, -1.7D-15, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.414343 1 O s 19 -1.283778 3 H s @@ -62515,14 +63395,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.363024 1 O pz 17 0.243136 2 H s Vector 14 Occ=0.000000D+00 E= 1.985731D+00 - MO Center= 6.7D-03, 7.3D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 6.7D-03, -1.4D-15, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001770 1 O dzz 10 -0.539684 1 O dxx 13 -0.425196 1 O dyy 6 -0.250534 1 O s Vector 15 Occ=0.000000D+00 E= 1.993021D+00 - MO Center= 4.6D-03, -1.6D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 4.6D-03, -1.7D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.689785 1 O dxy 14 -0.378223 1 O dyz @@ -62534,9 +63414,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.492588585585 0.000000000000 -0.621985290940 - 0.000000000000 4.410608281889 0.000000000000 - -0.621985290940 0.000000000000 2.918019696305 + 1.492588585884 0.000000000000 -0.621985291029 + 0.000000000000 4.410608281818 0.000000000000 + -0.621985291029 0.000000000000 2.918019695934 Mulliken analysis of the total density -------------------------------------- @@ -62552,17 +63432,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.107526 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.792402 0.000000 0.159349 2 2 0 0 -3.222349 0.000000 2.891719 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.206606 0.000000 0.583882 2 0 2 0 -5.084533 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.379689 0.000000 1.339990 NWChem Property Module @@ -62579,17 +63459,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7996642603 A.U. DMX -0.1075257954 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7924021280 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7924021281 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7996642603 A.U. - Dipole moment 2.0325591723 Debye(s) + Dipole moment 2.0325591724 Debye(s) DMX -0.2733053766 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0141005337 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0141005338 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0325591723 DEBYE(S) + Total dipole 2.0325591724 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -62607,8 +63487,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -62622,7 +63502,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 35.3s + Forming initial guess at 67.9s Loading old vectors from job with title : @@ -62630,7 +63510,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 35.3s + Starting SCF solution at 67.9s @@ -62645,55 +63525,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8861717832 1.58D-01 6.76D-02 33.0 - 2 -75.8875281313 8.37D-03 3.53D-03 33.1 - 3 -75.8875352688 2.68D-05 1.13D-05 33.1 - 4 -75.8875352689 7.77D-08 5.07D-08 33.2 + 1 -75.8861717832 1.58D-01 6.76D-02 67.4 + 2 -75.8875281313 8.37D-03 3.53D-03 67.5 + 3 -75.8875352689 2.68D-05 1.13D-05 67.6 + 4 -75.8875352689 7.77D-08 5.07D-08 67.6 Final RHF results ------------------ - Total SCF energy = -75.887535268905 - One-electron energy = -125.829022044580 - Two-electron energy = 39.048168065533 - Nuclear repulsion energy = 10.893318710142 + Total SCF energy = -75.887535268917 + One-electron energy = -125.829022044092 + Two-electron energy = 39.048168065312 + Nuclear repulsion energy = 10.893318709863 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5336 - 2 -1.4419 - 3 -0.7878 - 4 -0.5912 - 5 -0.5118 - 6 0.2260 - 7 0.3316 - 8 1.0388 - 9 1.1212 - 10 1.1647 - 11 1.3147 - 12 1.4500 - 13 1.6086 - 14 1.9919 - 15 1.9995 + 1 -20.5336 + 2 -1.4419 + 3 -0.7878 + 4 -0.5912 + 5 -0.5118 + 6 0.2260 + 7 0.3316 + 8 1.0388 + 9 1.1212 + 10 1.1647 + 11 1.3147 + 12 1.4500 + 13 1.6086 + 14 1.9919 + 15 1.9995 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.441949D+00 - MO Center= 1.1D-01, 6.1D-14, -9.5D-02, r^2= 4.4D-01 + MO Center= 1.1D-01, 1.1D-14, -9.5D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471353 1 O s 6 0.345310 1 O s 18 0.224067 3 H s 1 -0.208523 1 O s Vector 3 Occ=2.000000D+00 E=-7.878395D-01 - MO Center= -1.4D-01, 1.4D-14, -6.0D-02, r^2= 6.4D-01 + MO Center= -1.4D-01, 1.3D-14, -6.0D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.526159 1 O px 7 0.261353 1 O px @@ -62701,7 +63581,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.156368 1 O s Vector 4 Occ=2.000000D+00 E=-5.911569D-01 - MO Center= -1.2D-02, -1.3D-13, 2.1D-01, r^2= 6.3D-01 + MO Center= -1.2D-02, 4.8D-15, 2.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.566024 1 O pz 9 0.394989 1 O pz @@ -62709,13 +63589,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.163456 2 H s Vector 5 Occ=2.000000D+00 E=-5.118384D-01 - MO Center= 1.7D-02, -2.4D-13, 8.3D-02, r^2= 6.0D-01 + MO Center= 1.7D-02, -6.8D-16, 8.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641698 1 O py 8 0.508861 1 O py Vector 6 Occ=0.000000D+00 E= 2.259568D-01 - MO Center= -4.0D-01, 4.8D-14, -6.4D-01, r^2= 2.4D+00 + MO Center= -4.0D-01, -9.6D-14, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.616171 1 O s 17 -1.278036 2 H s @@ -62723,7 +63603,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.199108 1 O px 5 -0.167207 1 O pz Vector 7 Occ=0.000000D+00 E= 3.315941D-01 - MO Center= 4.0D-01, 2.9D-14, -6.1D-01, r^2= 2.7D+00 + MO Center= 4.0D-01, -1.6D-14, -6.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.131759 3 H s 17 -1.291017 2 H s @@ -62731,7 +63611,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.268333 1 O px Vector 8 Occ=0.000000D+00 E= 1.038816D+00 - MO Center= -4.0D-01, -4.8D-14, 7.3D-02, r^2= 1.2D+00 + MO Center= -4.0D-01, -6.1D-14, 7.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.007993 1 O px 16 0.976846 2 H s @@ -62741,7 +63621,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.235010 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.121249D+00 - MO Center= -1.1D-01, 1.2D-13, 3.7D-01, r^2= 1.3D+00 + MO Center= -1.1D-01, -5.2D-14, 3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.988710 1 O pz 6 0.953654 1 O s @@ -62751,13 +63631,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.272977 1 O dzz 7 -0.212872 1 O px Vector 10 Occ=0.000000D+00 E= 1.164715D+00 - MO Center= 8.2D-03, 1.2D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 8.2D-03, 1.7D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037468 1 O py 4 -0.960989 1 O py Vector 11 Occ=0.000000D+00 E= 1.314725D+00 - MO Center= -7.7D-02, -1.4D-14, 2.7D-02, r^2= 1.3D+00 + MO Center= -7.7D-02, -3.0D-14, 2.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.452027 1 O px 17 0.999812 2 H s @@ -62767,7 +63647,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.157688 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.449977D+00 - MO Center= -3.7D-02, -1.9D-14, -3.2D-01, r^2= 1.4D+00 + MO Center= -3.7D-02, 8.2D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.163326 1 O s 2 -1.480393 1 O s @@ -62777,7 +63657,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.343238 2 H s 13 -0.272803 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.608556D+00 - MO Center= 4.5D-01, -5.6D-14, -1.9D-01, r^2= 7.9D-01 + MO Center= 4.5D-01, -4.6D-15, -1.9D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.454358 1 O s 19 -1.333941 3 H s @@ -62787,14 +63667,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.369301 1 O pz 17 0.261066 2 H s Vector 14 Occ=0.000000D+00 E= 1.991941D+00 - MO Center= 6.6D-03, 7.3D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 6.6D-03, -1.5D-15, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.005524 1 O dzz 10 -0.551034 1 O dxx 13 -0.407443 1 O dyy 6 -0.263245 1 O s Vector 15 Occ=0.000000D+00 E= 1.999541D+00 - MO Center= 3.4D-03, -1.4D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 3.4D-03, -1.7D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.678790 1 O dxy 14 -0.424547 1 O dyz @@ -62806,9 +63686,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.625398923714 0.000000000000 -0.649518019953 - 0.000000000000 4.799887910650 0.000000000000 - -0.649518019953 0.000000000000 3.174488986936 + 1.625398924075 0.000000000000 -0.649518020067 + 0.000000000000 4.799887910937 0.000000000000 + -0.649518020067 0.000000000000 3.174488986861 Mulliken analysis of the total density -------------------------------------- @@ -62824,17 +63704,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.102286 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.810073 0.000000 0.123938 2 2 0 0 -3.183864 0.000000 3.146197 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.218019 0.000000 0.610439 2 0 2 0 -5.146309 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.400831 0.000000 1.457695 NWChem Property Module @@ -62851,17 +63731,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8165056370 A.U. DMX -0.1022860396 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8100734666 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8100734667 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8165056370 A.U. - Dipole moment 2.0753660056 Debye(s) + Dipole moment 2.0753660058 Debye(s) DMX -0.2599871450 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0590169357 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0590169359 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0753660056 DEBYE(S) + Total dipole 2.0753660058 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -62879,8 +63759,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -62894,7 +63774,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 35.4s + Forming initial guess at 68.2s Loading old vectors from job with title : @@ -62902,7 +63782,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 35.4s + Starting SCF solution at 68.2s @@ -62917,55 +63797,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9259710902 1.48D-01 6.41D-02 33.2 - 2 -75.9272124774 8.30D-03 3.55D-03 33.2 - 3 -75.9272198132 2.93D-05 1.32D-05 33.2 - 4 -75.9272198133 9.55D-08 6.00D-08 33.3 + 1 -75.9259710901 1.48D-01 6.41D-02 67.7 + 2 -75.9272124774 8.30D-03 3.55D-03 67.7 + 3 -75.9272198132 2.93D-05 1.32D-05 67.8 + 4 -75.9272198133 9.55D-08 6.00D-08 67.9 Final RHF results ------------------ - Total SCF energy = -75.927219813305 - One-electron energy = -125.089780013604 - Two-electron energy = 38.729353553222 - Nuclear repulsion energy = 10.433206647077 + Total SCF energy = -75.927219813257 + One-electron energy = -125.089780014335 + Two-electron energy = 38.729353553529 + Nuclear repulsion energy = 10.433206647549 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5397 - 2 -1.4170 - 3 -0.7667 - 4 -0.5842 - 5 -0.5080 - 6 0.2194 - 7 0.3262 - 8 1.0236 - 9 1.1231 - 10 1.1660 - 11 1.2928 - 12 1.4443 - 13 1.5535 - 14 1.9990 - 15 2.0066 + 1 -20.5397 + 2 -1.4170 + 3 -0.7667 + 4 -0.5842 + 5 -0.5080 + 6 0.2194 + 7 0.3262 + 8 1.0236 + 9 1.1231 + 10 1.1660 + 11 1.2928 + 12 1.4443 + 13 1.5535 + 14 1.9990 + 15 2.0066 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.416966D+00 - MO Center= 1.0D-01, 6.4D-14, -8.6D-02, r^2= 4.5D-01 + MO Center= 1.0D-01, 1.1D-14, -8.6D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472232 1 O s 6 0.368653 1 O s 18 0.210641 3 H s 1 -0.208302 1 O s Vector 3 Occ=2.000000D+00 E=-7.667381D-01 - MO Center= -1.3D-01, 1.2D-14, -6.1D-02, r^2= 6.6D-01 + MO Center= -1.3D-01, 1.4D-14, -6.1D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.518618 1 O px 7 0.271393 1 O px @@ -62973,7 +63853,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.157414 1 O s Vector 4 Occ=2.000000D+00 E=-5.841995D-01 - MO Center= -2.1D-02, -1.2D-13, 2.0D-01, r^2= 6.6D-01 + MO Center= -2.1D-02, 1.5D-14, 2.0D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.560371 1 O pz 9 0.397238 1 O pz @@ -62981,13 +63861,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.163894 1 O s Vector 5 Occ=2.000000D+00 E=-5.079510D-01 - MO Center= 1.7D-02, -2.5D-13, 8.6D-02, r^2= 6.0D-01 + MO Center= 1.7D-02, -2.0D-14, 8.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640916 1 O py 8 0.509790 1 O py Vector 6 Occ=0.000000D+00 E= 2.193547D-01 - MO Center= -4.3D-01, 4.1D-14, -6.4D-01, r^2= 2.4D+00 + MO Center= -4.3D-01, -8.9D-14, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.522785 1 O s 17 -1.261192 2 H s @@ -62995,7 +63875,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.209726 1 O px 5 -0.179965 1 O pz Vector 7 Occ=0.000000D+00 E= 3.261867D-01 - MO Center= 4.5D-01, 2.9D-14, -6.2D-01, r^2= 2.6D+00 + MO Center= 4.5D-01, -1.9D-14, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.052747 3 H s 17 -1.185002 2 H s @@ -63003,7 +63883,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.275838 1 O px Vector 8 Occ=0.000000D+00 E= 1.023604D+00 - MO Center= -4.5D-01, -4.4D-14, -4.5D-02, r^2= 1.2D+00 + MO Center= -4.5D-01, -5.3D-14, -4.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.049295 2 H s 7 0.812993 1 O px @@ -63013,7 +63893,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.160150 3 H s Vector 9 Occ=0.000000D+00 E= 1.123094D+00 - MO Center= -1.7D-01, 1.6D-13, 4.1D-01, r^2= 1.3D+00 + MO Center= -1.7D-01, -5.7D-14, 4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.075797 1 O s 9 0.962599 1 O pz @@ -63023,13 +63903,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.291975 1 O dyy 15 -0.285361 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.165958D+00 - MO Center= 8.8D-03, 8.0D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 8.8D-03, 1.8D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036987 1 O py 4 -0.961619 1 O py Vector 11 Occ=0.000000D+00 E= 1.292756D+00 - MO Center= 7.5D-03, -9.3D-15, 6.9D-02, r^2= 1.3D+00 + MO Center= 7.5D-03, -3.4D-14, 6.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.397185 1 O px 17 0.861999 2 H s @@ -63039,7 +63919,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.168627 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.444285D+00 - MO Center= -6.9D-02, -2.0D-14, -3.2D-01, r^2= 1.4D+00 + MO Center= -6.9D-02, 8.2D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.904126 1 O s 2 -1.412278 1 O s @@ -63049,7 +63929,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.353704 2 H s 5 0.303665 1 O pz Vector 13 Occ=0.000000D+00 E= 1.553457D+00 - MO Center= 4.9D-01, -5.0D-14, -2.1D-01, r^2= 8.5D-01 + MO Center= 4.9D-01, -7.5D-15, -2.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.587861 1 O s 19 -1.407004 3 H s @@ -63059,14 +63939,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.369098 1 O pz 17 0.272425 2 H s Vector 14 Occ=0.000000D+00 E= 1.999043D+00 - MO Center= 6.5D-03, 7.3D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 6.5D-03, -1.5D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007771 1 O dzz 10 -0.558800 1 O dxx 13 -0.395292 1 O dyy 6 -0.262808 1 O s Vector 15 Occ=0.000000D+00 E= 2.006644D+00 - MO Center= 2.5D-03, -1.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 2.5D-03, -1.7D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.668884 1 O dxy 14 -0.462094 1 O dyz @@ -63078,9 +63958,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.763995104330 0.000000000000 -0.677050747480 - 0.000000000000 5.205994522401 0.000000000000 - -0.677050747480 0.000000000000 3.441999418071 + 1.763995104395 0.000000000000 -0.677050747547 + 0.000000000000 5.205994522018 0.000000000000 + -0.677050747547 0.000000000000 3.441999417622 Mulliken analysis of the total density -------------------------------------- @@ -63096,17 +63976,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.096240 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.826640 0.000000 0.088527 2 2 0 0 -3.141836 0.000000 3.411631 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.228242 0.000000 0.636996 2 0 2 0 -5.206271 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.417713 0.000000 1.580823 NWChem Property Module @@ -63123,17 +64003,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8322239533 A.U. DMX -0.0962404735 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8266404779 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8266404780 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8322239533 A.U. - Dipole moment 2.1153182826 Debye(s) + Dipole moment 2.1153182827 Debye(s) DMX -0.2446207325 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1011263965 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1011263966 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1153182826 DEBYE(S) + Total dipole 2.1153182827 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -63151,8 +64031,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -63166,7 +64046,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 35.6s + Forming initial guess at 68.5s Loading old vectors from job with title : @@ -63174,7 +64054,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 35.6s + Starting SCF solution at 68.5s @@ -63189,55 +64069,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9528356208 1.39D-01 5.96D-02 33.3 - 2 -75.9539687625 8.25D-03 3.57D-03 33.3 - 3 -75.9539762692 3.31D-05 1.47D-05 33.4 - 4 -75.9539762693 2.40D-08 1.07D-08 33.4 + 1 -75.9528356208 1.39D-01 5.96D-02 68.0 + 2 -75.9539687625 8.25D-03 3.57D-03 68.0 + 3 -75.9539762692 3.31D-05 1.47D-05 68.1 + 4 -75.9539762693 2.40D-08 1.07D-08 68.2 Final RHF results ------------------ - Total SCF energy = -75.953976269336 - One-electron energy = -124.393677702105 - Two-electron energy = 38.428682981593 - Nuclear repulsion energy = 10.011018451176 + Total SCF energy = -75.953976269322 + One-electron energy = -124.393677702191 + Two-electron energy = 38.428682981625 + Nuclear repulsion energy = 10.011018451244 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5461 - 2 -1.3937 - 3 -0.7466 - 4 -0.5773 - 5 -0.5045 - 6 0.2121 - 7 0.3201 - 8 1.0073 - 9 1.1255 - 10 1.1669 - 11 1.2704 - 12 1.4385 - 13 1.5039 - 14 2.0067 - 15 2.0141 + 1 -20.5461 + 2 -1.3937 + 3 -0.7466 + 4 -0.5773 + 5 -0.5045 + 6 0.2121 + 7 0.3201 + 8 1.0073 + 9 1.1255 + 10 1.1669 + 11 1.2704 + 12 1.4385 + 13 1.5039 + 14 2.0067 + 15 2.0141 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.393706D+00 - MO Center= 1.0D-01, 6.6D-14, -7.7D-02, r^2= 4.7D-01 + MO Center= 1.0D-01, 1.1D-14, -7.7D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473084 1 O s 6 0.390058 1 O s 1 -0.208459 1 O s 18 0.198046 3 H s Vector 3 Occ=2.000000D+00 E=-7.465714D-01 - MO Center= -1.2D-01, 1.0D-14, -6.3D-02, r^2= 6.9D-01 + MO Center= -1.2D-01, 1.5D-14, -6.3D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511282 1 O px 7 0.280016 1 O px @@ -63245,7 +64125,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.158476 1 O s Vector 4 Occ=2.000000D+00 E=-5.772522D-01 - MO Center= -3.1D-02, -1.2D-13, 1.8D-01, r^2= 6.8D-01 + MO Center= -3.1D-02, 2.5D-14, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.554426 1 O pz 9 0.398553 1 O pz @@ -63253,13 +64133,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.161315 1 O s Vector 5 Occ=2.000000D+00 E=-5.044880D-01 - MO Center= 1.7D-02, -2.5D-13, 8.9D-02, r^2= 6.0D-01 + MO Center= 1.7D-02, -4.0D-14, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640592 1 O py 8 0.510222 1 O py Vector 6 Occ=0.000000D+00 E= 2.120877D-01 - MO Center= -4.7D-01, 3.5D-14, -6.4D-01, r^2= 2.3D+00 + MO Center= -4.7D-01, -8.3D-14, -6.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.431194 1 O s 17 -1.240782 2 H s @@ -63267,7 +64147,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.219298 1 O px 5 -0.192626 1 O pz Vector 7 Occ=0.000000D+00 E= 3.201204D-01 - MO Center= 5.0D-01, 2.9D-14, -6.2D-01, r^2= 2.5D+00 + MO Center= 5.0D-01, -2.3D-14, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.977262 3 H s 17 -1.086331 2 H s @@ -63275,7 +64155,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.283386 1 O px Vector 8 Occ=0.000000D+00 E= 1.007266D+00 - MO Center= -5.2D-01, -4.0D-14, -1.4D-01, r^2= 1.3D+00 + MO Center= -5.2D-01, -4.7D-14, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.089013 2 H s 17 -0.735708 2 H s @@ -63285,7 +64165,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.153912 1 O s Vector 9 Occ=0.000000D+00 E= 1.125515D+00 - MO Center= -2.0D-01, 2.1D-13, 4.4D-01, r^2= 1.3D+00 + MO Center= -2.0D-01, -4.9D-14, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.202355 1 O s 9 0.920433 1 O pz @@ -63295,13 +64175,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.304985 1 O dyy 15 -0.295124 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.166851D+00 - MO Center= 9.3D-03, 3.3D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 9.3D-03, 1.8D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036753 1 O py 4 -0.961919 1 O py Vector 11 Occ=0.000000D+00 E= 1.270444D+00 - MO Center= 9.6D-02, -5.4D-15, 9.2D-02, r^2= 1.2D+00 + MO Center= 9.6D-02, -4.1D-14, 9.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.292158 1 O px 18 -0.813199 3 H s @@ -63311,7 +64191,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.181489 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.438504D+00 - MO Center= -1.2D-01, -2.0D-14, -3.1D-01, r^2= 1.3D+00 + MO Center= -1.2D-01, 8.0D-14, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.544338 1 O s 2 -1.297911 1 O s @@ -63321,7 +64201,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.364115 1 O dzz 16 -0.362647 2 H s Vector 13 Occ=0.000000D+00 E= 1.503859D+00 - MO Center= 5.4D-01, -4.6D-14, -2.2D-01, r^2= 9.4D-01 + MO Center= 5.4D-01, -8.8D-15, -2.2D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.907691 1 O s 19 -1.507933 3 H s @@ -63331,14 +64211,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.353387 1 O dyy 12 -0.310700 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.006682D+00 - MO Center= 6.4D-03, 7.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 6.4D-03, -1.5D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008993 1 O dzz 10 -0.564578 1 O dxx 13 -0.386862 1 O dyy 6 -0.254169 1 O s Vector 15 Occ=0.000000D+00 E= 2.014142D+00 - MO Center= 1.8D-03, -1.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.8D-03, -1.8D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.660241 1 O dxy 14 -0.492350 1 O dyz @@ -63350,9 +64230,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.908377127432 0.000000000000 -0.704583473519 - 0.000000000000 5.628928117142 0.000000000000 - -0.704583473519 0.000000000000 3.720550989709 + 1.908377127552 0.000000000000 -0.704583473611 + 0.000000000000 5.628928117134 0.000000000000 + -0.704583473611 0.000000000000 3.720550989582 Mulliken analysis of the total density -------------------------------------- @@ -63368,10 +64248,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.089525 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.841899 0.000000 0.053116 2 2 0 0 -3.096951 0.000000 3.688019 @@ -63395,14 +64275,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8466457898 A.U. DMX -0.0895245294 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8418993123 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8466457898 A.U. Dipole moment 2.1519752117 Debye(s) - DMX -0.2275503764 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.2275503765 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1399107780 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1519752117 DEBYE(S) @@ -63423,8 +64303,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -63438,7 +64318,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 35.7s + Forming initial guess at 68.8s Loading old vectors from job with title : @@ -63446,7 +64326,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 35.7s + Starting SCF solution at 68.8s @@ -63461,55 +64341,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9694666996 1.30D-01 5.37D-02 33.5 - 2 -75.9704999742 8.13D-03 3.58D-03 33.5 - 3 -75.9705076259 3.57D-05 1.57D-05 33.5 - 4 -75.9705076260 2.86D-08 1.23D-08 33.6 + 1 -75.9694666996 1.30D-01 5.37D-02 68.3 + 2 -75.9704999742 8.13D-03 3.58D-03 68.3 + 3 -75.9705076259 3.57D-05 1.57D-05 68.4 + 4 -75.9705076260 2.86D-08 1.23D-08 68.5 Final RHF results ------------------ - Total SCF energy = -75.970507626017 - One-electron energy = -123.737297196131 - Two-electron energy = 38.144603186539 - Nuclear repulsion energy = 9.622186383574 + Total SCF energy = -75.970507626016 + One-electron energy = -123.737297195641 + Two-electron energy = 38.144603186326 + Nuclear repulsion energy = 9.622186383300 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5528 - 2 -1.3722 - 3 -0.7273 - 4 -0.5703 - 5 -0.5014 - 6 0.2042 - 7 0.3134 - 8 0.9912 - 9 1.1275 - 10 1.1675 - 11 1.2459 - 12 1.4306 - 13 1.4647 - 14 2.0146 - 15 2.0219 + 1 -20.5528 + 2 -1.3722 + 3 -0.7273 + 4 -0.5703 + 5 -0.5014 + 6 0.2042 + 7 0.3134 + 8 0.9912 + 9 1.1275 + 10 1.1675 + 11 1.2459 + 12 1.4306 + 13 1.4647 + 14 2.0146 + 15 2.0219 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.372191D+00 - MO Center= 9.7D-02, 6.8D-14, -6.8D-02, r^2= 4.8D-01 + MO Center= 9.7D-02, 1.2D-14, -6.8D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474053 1 O s 6 0.409531 1 O s 1 -0.208920 1 O s 18 0.186210 3 H s Vector 3 Occ=2.000000D+00 E=-7.273409D-01 - MO Center= -1.1D-01, 7.9D-15, -6.4D-02, r^2= 7.2D-01 + MO Center= -1.1D-01, 1.6D-14, -6.4D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504113 1 O px 7 0.287356 1 O px @@ -63517,7 +64397,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.159479 1 O s Vector 4 Occ=2.000000D+00 E=-5.703135D-01 - MO Center= -4.2D-02, -1.2D-13, 1.6D-01, r^2= 7.1D-01 + MO Center= -4.2D-02, 3.4D-14, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.548174 1 O pz 9 0.398992 1 O pz @@ -63525,13 +64405,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.158646 1 O s Vector 5 Occ=2.000000D+00 E=-5.014463D-01 - MO Center= 1.7D-02, -2.6D-13, 9.3D-02, r^2= 6.0D-01 + MO Center= 1.7D-02, -6.0D-14, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640674 1 O py 8 0.510213 1 O py Vector 6 Occ=0.000000D+00 E= 2.041979D-01 - MO Center= -5.0D-01, 3.0D-14, -6.3D-01, r^2= 2.3D+00 + MO Center= -5.0D-01, -7.6D-14, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.342079 1 O s 17 -1.217022 2 H s @@ -63539,7 +64419,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.227539 1 O px 5 -0.205074 1 O pz Vector 7 Occ=0.000000D+00 E= 3.133903D-01 - MO Center= 5.4D-01, 2.9D-14, -6.2D-01, r^2= 2.5D+00 + MO Center= 5.4D-01, -2.5D-14, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.904428 3 H s 17 -0.995134 2 H s @@ -63547,7 +64427,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.290942 1 O px Vector 8 Occ=0.000000D+00 E= 9.912094D-01 - MO Center= -5.9D-01, -3.8D-14, -2.3D-01, r^2= 1.3D+00 + MO Center= -5.9D-01, -4.4D-14, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.111497 2 H s 17 -0.860743 2 H s @@ -63557,7 +64437,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.151578 1 O pz Vector 9 Occ=0.000000D+00 E= 1.127468D+00 - MO Center= -2.1D-01, 2.6D-13, 4.5D-01, r^2= 1.3D+00 + MO Center= -2.1D-01, -3.6D-14, 4.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.324521 1 O s 9 0.870914 1 O pz @@ -63567,13 +64447,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.303643 1 O dzz 16 0.270016 2 H s Vector 10 Occ=0.000000D+00 E= 1.167456D+00 - MO Center= 9.8D-03, -2.4D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 9.8D-03, 2.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036741 1 O py 4 -0.961927 1 O py Vector 11 Occ=0.000000D+00 E= 1.245942D+00 - MO Center= 1.9D-01, 1.5D-15, 9.5D-02, r^2= 1.1D+00 + MO Center= 1.9D-01, -6.2D-14, 9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.133645 1 O px 18 -0.899214 3 H s @@ -63583,7 +64463,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.195108 1 O dxx 12 0.187526 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.430642D+00 - MO Center= -1.6D-01, -1.2D-14, -2.3D-01, r^2= 1.2D+00 + MO Center= -1.6D-01, 6.7D-14, -2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.760789 1 O s 2 -1.004804 1 O s @@ -63593,7 +64473,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.353009 2 H s 15 -0.293529 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.464670D+00 - MO Center= 5.6D-01, -4.9D-14, -2.7D-01, r^2= 1.1D+00 + MO Center= 5.6D-01, -7.8D-16, -2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.673067 1 O s 19 -1.627132 3 H s @@ -63603,14 +64483,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.354508 1 O dyy 15 -0.296595 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.014574D+00 - MO Center= 6.2D-03, 7.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 6.2D-03, -1.4D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009462 1 O dzz 10 -0.569378 1 O dxx 13 -0.380802 1 O dyy 6 -0.240709 1 O s Vector 15 Occ=0.000000D+00 E= 2.021853D+00 - MO Center= 1.4D-03, -9.5D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.4D-03, -1.8D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.652879 1 O dxy 14 -0.516601 1 O dyz @@ -63622,9 +64502,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.058544993020 0.000000000000 -0.732116198073 - 0.000000000000 6.068688694872 0.000000000000 - -0.732116198073 0.000000000000 4.010143701852 + 2.058544993199 0.000000000000 -0.732116198188 + 0.000000000000 6.068688695271 0.000000000000 + -0.732116198188 0.000000000000 4.010143702072 Mulliken analysis of the total density -------------------------------------- @@ -63640,10 +64520,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.082267 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.855690 0.000000 0.017705 2 2 0 0 -3.049876 0.000000 3.975364 @@ -63667,17 +64547,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8596359639 A.U. DMX -0.0822666786 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8556904721 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8596359639 A.U. - Dipole moment 2.1849931903 Debye(s) + Dipole moment 2.1849931904 Debye(s) DMX -0.2091026204 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1749646747 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1849931903 DEBYE(S) + Total dipole 2.1849931904 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -63695,8 +64575,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -63710,7 +64590,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 35.9s + Forming initial guess at 69.1s Loading old vectors from job with title : @@ -63718,7 +64598,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 35.9s + Starting SCF solution at 69.1s @@ -63733,55 +64613,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9780107905 1.21D-01 4.25D-02 33.6 - 2 -75.9789531097 8.03D-03 3.57D-03 33.6 - 3 -75.9789608443 3.98D-05 1.84D-05 33.7 - 4 -75.9789608445 3.47D-08 1.41D-08 33.7 + 1 -75.9780107905 1.21D-01 4.25D-02 68.6 + 2 -75.9789531097 8.03D-03 3.57D-03 68.6 + 3 -75.9789608443 3.98D-05 1.84D-05 68.7 + 4 -75.9789608445 3.47D-08 1.41D-08 68.8 Final RHF results ------------------ - Total SCF energy = -75.978960844486 - One-electron energy = -123.117502403138 - Two-electron energy = 37.875685219451 - Nuclear repulsion energy = 9.262856339201 + Total SCF energy = -75.978960844472 + One-electron energy = -123.117502403678 + Two-electron energy = 37.875685219687 + Nuclear repulsion energy = 9.262856339518 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5594 - 2 -1.3524 - 3 -0.7090 - 4 -0.5634 - 5 -0.4988 - 6 0.1957 - 7 0.3060 - 8 0.9763 - 9 1.1281 - 10 1.1678 - 11 1.2184 - 12 1.4146 - 13 1.4436 - 14 2.0225 - 15 2.0296 + 1 -20.5594 + 2 -1.3524 + 3 -0.7090 + 4 -0.5634 + 5 -0.4988 + 6 0.1957 + 7 0.3060 + 8 0.9763 + 9 1.1281 + 10 1.1678 + 11 1.2184 + 12 1.4146 + 13 1.4436 + 14 2.0225 + 15 2.0296 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.352410D+00 - MO Center= 9.3D-02, 7.0D-14, -5.8D-02, r^2= 4.9D-01 + MO Center= 9.3D-02, 1.2D-14, -5.8D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475235 1 O s 6 0.427121 1 O s 1 -0.209622 1 O s 18 0.175052 3 H s Vector 3 Occ=2.000000D+00 E=-7.090414D-01 - MO Center= -9.1D-02, 5.5D-15, -6.5D-02, r^2= 7.5D-01 + MO Center= -9.1D-02, 1.7D-14, -6.5D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497077 1 O px 7 0.293531 1 O px @@ -63789,7 +64669,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.160347 1 O s Vector 4 Occ=2.000000D+00 E=-5.633846D-01 - MO Center= -5.5D-02, -1.1D-13, 1.4D-01, r^2= 7.5D-01 + MO Center= -5.5D-02, 4.3D-14, 1.4D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.541603 1 O pz 9 0.398620 1 O pz @@ -63797,13 +64677,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.155839 1 O s Vector 5 Occ=2.000000D+00 E=-4.988208D-01 - MO Center= 1.6D-02, -2.6D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= 1.6D-02, -8.0D-14, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641111 1 O py 8 0.509818 1 O py Vector 6 Occ=0.000000D+00 E= 1.957448D-01 - MO Center= -5.2D-01, 2.5D-14, -6.2D-01, r^2= 2.3D+00 + MO Center= -5.2D-01, -6.9D-14, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.256046 1 O s 17 -1.190312 2 H s @@ -63811,7 +64691,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.234254 1 O px 5 -0.217212 1 O pz Vector 7 Occ=0.000000D+00 E= 3.059949D-01 - MO Center= 5.8D-01, 2.8D-14, -6.2D-01, r^2= 2.4D+00 + MO Center= 5.8D-01, -2.8D-14, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.833611 3 H s 17 -0.911464 2 H s @@ -63819,7 +64699,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.298479 1 O px 9 0.156615 1 O pz Vector 8 Occ=0.000000D+00 E= 9.762606D-01 - MO Center= -6.6D-01, -3.6D-14, -3.1D-01, r^2= 1.3D+00 + MO Center= -6.6D-01, -4.3D-14, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.125022 2 H s 17 -0.960378 2 H s @@ -63828,23 +64708,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.203957 1 O s 5 0.198914 1 O pz Vector 9 Occ=0.000000D+00 E= 1.128143D+00 - MO Center= -2.1D-01, 3.1D-13, 4.3D-01, r^2= 1.3D+00 + MO Center= -2.1D-01, -1.7D-14, 4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.428151 1 O s 2 -0.838399 1 O s 9 0.814595 1 O pz 5 -0.566987 1 O pz 18 0.546654 3 H s 7 -0.485520 1 O px 17 -0.415591 2 H s 13 -0.334944 1 O dyy - 15 -0.309870 1 O dzz 16 0.228478 2 H s + 15 -0.309870 1 O dzz 10 -0.227483 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167822D+00 - MO Center= 1.0D-02, -9.2D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.0D-02, 2.3D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036926 1 O py 4 -0.961682 1 O py Vector 11 Occ=0.000000D+00 E= 1.218430D+00 - MO Center= 2.9D-01, 2.4D-14, 8.8D-02, r^2= 1.0D+00 + MO Center= 2.9D-01, -1.1D-13, 8.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.953983 3 H s 7 -0.928827 1 O px @@ -63854,7 +64734,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.211011 1 O dxx 9 -0.153869 1 O pz Vector 12 Occ=0.000000D+00 E= 1.414593D+00 - MO Center= -5.5D-03, -4.5D-16, -7.4D-02, r^2= 1.2D+00 + MO Center= -5.5D-03, 3.1D-14, -7.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.114844 1 O px 6 -1.029026 1 O s @@ -63864,7 +64744,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.336524 1 O dxx 16 0.254343 2 H s Vector 13 Occ=0.000000D+00 E= 1.443648D+00 - MO Center= 3.7D-01, -5.5D-14, -3.8D-01, r^2= 1.3D+00 + MO Center= 3.7D-01, 3.5D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.519209 1 O s 19 -1.485236 3 H s @@ -63874,14 +64754,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.376293 1 O px 13 -0.340895 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.022493D+00 - MO Center= 6.1D-03, 7.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 6.1D-03, -1.3D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.009347 1 O dzz 10 -0.573831 1 O dxx 13 -0.376157 1 O dyy 6 -0.224698 1 O s Vector 15 Occ=0.000000D+00 E= 2.029610D+00 - MO Center= 1.1D-03, -8.2D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.1D-03, -1.9D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.646734 1 O dxy 14 -0.535923 1 O dyz @@ -63893,9 +64773,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.214498701094 0.000000000000 -0.759648921139 - 0.000000000000 6.525276255593 0.000000000000 - -0.759648921139 0.000000000000 4.310777554498 + 2.214498700931 0.000000000000 -0.759648921208 + 0.000000000000 6.525276255241 0.000000000000 + -0.759648921208 0.000000000000 4.310777554311 Mulliken analysis of the total density -------------------------------------- @@ -63911,7 +64791,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.074584 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 @@ -63939,14 +64819,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8710977321 A.U. DMX -0.0745843448 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8678988619 DMZEFC 0.0000000000 + DMZ -0.8678988618 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8710977321 A.U. Dipole moment 2.2141263194 Debye(s) DMX -0.1895759278 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2059955408 DMZEFC 0.0000000000 + DMZ -2.2059955407 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2141263194 DEBYE(S) @@ -63966,8 +64846,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -63981,7 +64861,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 36.0s + Forming initial guess at 69.4s Loading old vectors from job with title : @@ -63989,7 +64869,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 36.0s + Starting SCF solution at 69.4s @@ -64004,55 +64884,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9801794724 1.13D-01 4.52D-02 33.8 - 2 -75.9810394744 7.88D-03 3.54D-03 33.8 - 3 -75.9810472423 4.39D-05 2.04D-05 33.8 - 4 -75.9810472425 4.24D-08 1.45D-08 33.9 + 1 -75.9801794724 1.13D-01 4.52D-02 68.8 + 2 -75.9810394743 7.88D-03 3.54D-03 68.9 + 3 -75.9810472423 4.39D-05 2.04D-05 69.0 + 4 -75.9810472425 4.24D-08 1.45D-08 69.1 Final RHF results ------------------ - Total SCF energy = -75.981047242506 - One-electron energy = -122.531432002148 - Two-electron energy = 37.620632345111 - Nuclear repulsion energy = 8.929752414532 + Total SCF energy = -75.981047242497 + One-electron energy = -122.531432002152 + Two-electron energy = 37.620632345118 + Nuclear repulsion energy = 8.929752414537 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5660 - 2 -1.3343 - 3 -0.6917 - 4 -0.5565 - 5 -0.4966 - 6 0.1868 - 7 0.2979 - 8 0.9629 - 9 1.1263 - 10 1.1680 - 11 1.1893 - 12 1.3949 - 13 1.4360 - 14 2.0303 - 15 2.0373 + 1 -20.5660 + 2 -1.3343 + 3 -0.6917 + 4 -0.5565 + 5 -0.4966 + 6 0.1868 + 7 0.2979 + 8 0.9629 + 9 1.1263 + 10 1.1680 + 11 1.1893 + 12 1.3949 + 13 1.4360 + 14 2.0303 + 15 2.0373 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.334325D+00 - MO Center= 9.0D-02, 7.1D-14, -4.7D-02, r^2= 5.0D-01 + MO Center= 9.0D-02, 1.2D-14, -4.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476680 1 O s 6 0.442911 1 O s 1 -0.210510 1 O s 18 0.164499 3 H s Vector 3 Occ=2.000000D+00 E=-6.916603D-01 - MO Center= -7.5D-02, 2.9D-15, -6.6D-02, r^2= 7.9D-01 + MO Center= -7.5D-02, 1.8D-14, -6.6D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490141 1 O px 7 0.298647 1 O px @@ -64060,7 +64940,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.161006 1 O s Vector 4 Occ=2.000000D+00 E=-5.564681D-01 - MO Center= -7.0D-02, -1.1D-13, 1.1D-01, r^2= 7.8D-01 + MO Center= -7.0D-02, 5.2D-14, 1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.534708 1 O pz 9 0.397498 1 O pz @@ -64068,13 +64948,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.152862 1 O s 17 -0.150903 2 H s Vector 5 Occ=2.000000D+00 E=-4.966030D-01 - MO Center= 1.6D-02, -2.7D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 1.6D-02, -1.0D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641855 1 O py 8 0.509085 1 O py Vector 6 Occ=0.000000D+00 E= 1.868025D-01 - MO Center= -5.5D-01, 2.1D-14, -6.2D-01, r^2= 2.2D+00 + MO Center= -5.5D-01, -6.2D-14, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.173586 1 O s 17 -1.161190 2 H s @@ -64083,7 +64963,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.150848 1 O px Vector 7 Occ=0.000000D+00 E= 2.979378D-01 - MO Center= 6.1D-01, 2.8D-14, -6.2D-01, r^2= 2.3D+00 + MO Center= 6.1D-01, -2.9D-14, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.764387 3 H s 17 -0.835257 2 H s @@ -64091,7 +64971,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.305966 1 O px 9 0.170371 1 O pz Vector 8 Occ=0.000000D+00 E= 9.628762D-01 - MO Center= -7.3D-01, -3.5D-14, -3.7D-01, r^2= 1.3D+00 + MO Center= -7.3D-01, -4.2D-14, -3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.133936 2 H s 17 -1.040465 2 H s @@ -64101,7 +64981,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.158006 1 O px Vector 9 Occ=0.000000D+00 E= 1.126344D+00 - MO Center= -1.8D-01, 3.3D-13, 3.5D-01, r^2= 1.4D+00 + MO Center= -1.8D-01, -4.6D-16, 3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.476322 1 O s 2 -0.860387 1 O s @@ -64111,13 +64991,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.307652 1 O dzz 19 -0.303066 3 H s Vector 10 Occ=0.000000D+00 E= 1.167993D+00 - MO Center= 1.1D-02, -9.1D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, 4.3D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037283 1 O py 4 -0.961219 1 O py Vector 11 Occ=0.000000D+00 E= 1.189279D+00 - MO Center= 3.7D-01, 2.1D-14, 1.2D-01, r^2= 9.5D-01 + MO Center= 3.7D-01, -3.1D-13, 1.2D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.937549 3 H s 6 -0.839643 1 O s @@ -64127,7 +65007,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.226224 1 O dxz 16 0.173518 2 H s Vector 12 Occ=0.000000D+00 E= 1.394856D+00 - MO Center= 1.3D-01, -2.8D-17, 9.9D-03, r^2= 1.2D+00 + MO Center= 1.3D-01, 9.9D-15, 9.9D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.337365 1 O px 3 -0.997400 1 O px @@ -64136,7 +65016,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.171111 2 H s 10 0.156683 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.436027D+00 - MO Center= 1.8D-01, -5.2D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= 1.8D-01, 5.3D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.493070 1 O s 2 -1.416008 1 O s @@ -64146,14 +65026,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.352883 2 H s 16 -0.339795 2 H s Vector 14 Occ=0.000000D+00 E= 2.030262D+00 - MO Center= 5.9D-03, 7.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 5.9D-03, -1.4D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008766 1 O dzz 10 -0.578328 1 O dxx 13 -0.372247 1 O dyy 6 -0.207631 1 O s Vector 15 Occ=0.000000D+00 E= 2.037267D+00 - MO Center= 1.0D-03, -7.3D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.0D-03, -1.8D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.641699 1 O dxy 14 -0.551202 1 O dyz @@ -64165,9 +65045,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.376238251655 0.000000000000 -0.787181642719 - 0.000000000000 6.998690799303 0.000000000000 - -0.787181642719 0.000000000000 4.622452547648 + 2.376238251543 0.000000000000 -0.787181642812 + 0.000000000000 6.998690799376 0.000000000000 + -0.787181642812 0.000000000000 4.622452547833 Mulliken analysis of the total density -------------------------------------- @@ -64183,7 +65063,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.066585 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 @@ -64215,12 +65095,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8809724870 A.U. - Dipole moment 2.2392256326 Debye(s) + Dipole moment 2.2392256325 Debye(s) DMX -0.1692433141 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.2328206677 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2392256326 DEBYE(S) + Total dipole 2.2392256325 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -64238,8 +65118,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -64253,7 +65133,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 36.2s + Forming initial guess at 69.7s Loading old vectors from job with title : @@ -64261,7 +65141,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 36.2s + Starting SCF solution at 69.7s @@ -64276,55 +65156,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9773405682 1.06D-01 4.49D-02 33.9 - 2 -75.9781261207 7.74D-03 3.49D-03 33.9 - 3 -75.9781339726 4.78D-05 2.14D-05 34.0 - 4 -75.9781339728 5.01D-08 1.71D-08 34.0 + 1 -75.9773405682 1.06D-01 4.49D-02 69.1 + 2 -75.9781261207 7.74D-03 3.49D-03 69.2 + 3 -75.9781339726 4.78D-05 2.14D-05 69.3 + 4 -75.9781339728 5.01D-08 1.71D-08 69.4 Final RHF results ------------------ - Total SCF energy = -75.978133972816 - One-electron energy = -121.976485903504 - Two-electron energy = 37.378280507553 - Nuclear repulsion energy = 8.620071423135 + Total SCF energy = -75.978133972806 + One-electron energy = -121.976485903032 + Two-electron energy = 37.378280507356 + Nuclear repulsion energy = 8.620071422871 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5726 - 2 -1.3179 - 3 -0.6752 - 4 -0.5496 - 5 -0.4948 - 6 0.1775 - 7 0.2892 - 8 0.9513 - 9 1.1188 - 10 1.1634 - 11 1.1680 - 12 1.3797 - 13 1.4317 - 14 2.0377 - 15 2.0447 + 1 -20.5726 + 2 -1.3179 + 3 -0.6752 + 4 -0.5496 + 5 -0.4948 + 6 0.1775 + 7 0.2892 + 8 0.9513 + 9 1.1188 + 10 1.1634 + 11 1.1680 + 12 1.3797 + 13 1.4317 + 14 2.0377 + 15 2.0447 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.317879D+00 - MO Center= 8.5D-02, 7.3D-14, -3.7D-02, r^2= 5.0D-01 + MO Center= 8.5D-02, 1.4D-14, -3.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478408 1 O s 6 0.456996 1 O s 1 -0.211535 1 O s 18 0.154488 3 H s Vector 3 Occ=2.000000D+00 E=-6.751775D-01 - MO Center= -5.7D-02, 2.0D-16, -6.8D-02, r^2= 8.2D-01 + MO Center= -5.7D-02, 2.0D-14, -6.8D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483273 1 O px 7 0.302793 1 O px @@ -64332,7 +65212,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.161385 1 O s Vector 4 Occ=2.000000D+00 E=-5.495685D-01 - MO Center= -8.6D-02, -1.1D-13, 9.2D-02, r^2= 8.1D-01 + MO Center= -8.6D-02, 5.9D-14, 9.2D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.527491 1 O pz 9 0.395682 1 O pz @@ -64340,13 +65220,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.165014 2 H s Vector 5 Occ=2.000000D+00 E=-4.947802D-01 - MO Center= 1.6D-02, -2.7D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 1.6D-02, -1.2D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642863 1 O py 8 0.508063 1 O py Vector 6 Occ=0.000000D+00 E= 1.774544D-01 - MO Center= -5.7D-01, 1.8D-14, -6.1D-01, r^2= 2.2D+00 + MO Center= -5.7D-01, -5.6D-14, -6.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.130264 2 H s 6 -1.095059 1 O s @@ -64355,7 +65235,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.156713 1 O px Vector 7 Occ=0.000000D+00 E= 2.892313D-01 - MO Center= 6.3D-01, 2.7D-14, -6.2D-01, r^2= 2.3D+00 + MO Center= 6.3D-01, -3.1D-14, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.696524 3 H s 17 -0.766323 2 H s @@ -64363,7 +65243,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.313371 1 O px 9 0.182510 1 O pz Vector 8 Occ=0.000000D+00 E= 9.512828D-01 - MO Center= -8.0D-01, -3.4D-14, -4.4D-01, r^2= 1.3D+00 + MO Center= -8.0D-01, -4.1D-14, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.140610 2 H s 17 -1.105309 2 H s @@ -64373,7 +65253,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.169566 1 O px Vector 9 Occ=0.000000D+00 E= 1.118778D+00 - MO Center= -4.6D-02, 2.0D-13, 1.3D-01, r^2= 1.5D+00 + MO Center= -4.6D-02, -2.1D-15, 1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.341802 1 O s 18 0.906471 3 H s @@ -64383,7 +65263,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.279360 1 O pz 15 -0.272146 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.163366D+00 - MO Center= 3.4D-01, 1.0D-12, 2.9D-01, r^2= 9.6D-01 + MO Center= 3.4D-01, 1.8D-12, 2.9D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.190554 1 O s 18 -0.757057 3 H s @@ -64393,13 +65273,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.196020 1 O dxz Vector 11 Occ=0.000000D+00 E= 1.168003D+00 - MO Center= 1.1D-02, -9.5D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, -1.7D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037789 1 O py 4 -0.960568 1 O py Vector 12 Occ=0.000000D+00 E= 1.379733D+00 - MO Center= 1.6D-01, -4.7D-16, 7.0D-02, r^2= 1.3D+00 + MO Center= 1.6D-01, 3.0D-15, 7.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.419752 1 O px 3 -1.011060 1 O px @@ -64407,7 +65287,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.309613 1 O s 18 0.261176 3 H s Vector 13 Occ=0.000000D+00 E= 1.431691D+00 - MO Center= 1.0D-01, -5.0D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= 1.0D-01, 5.7D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.306636 1 O s 2 -1.355894 1 O s @@ -64417,14 +65297,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.363029 2 H s 13 -0.271116 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.037747D+00 - MO Center= 5.8D-03, 6.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 5.8D-03, -1.4D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007803 1 O dzz 10 -0.583113 1 O dxx 13 -0.368585 1 O dyy 6 -0.190476 1 O s Vector 15 Occ=0.000000D+00 E= 2.044703D+00 - MO Center= 1.0D-03, -6.8D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.0D-03, -1.9D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.637647 1 O dxy 14 -0.563166 1 O dyz @@ -64436,9 +65316,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.543763644701 0.000000000000 -0.814714362812 - 0.000000000000 7.488932326003 0.000000000000 - -0.814714362812 0.000000000000 4.945168681302 + 2.543763644646 0.000000000000 -0.814714362928 + 0.000000000000 7.488932326532 0.000000000000 + -0.814714362928 0.000000000000 4.945168681886 Mulliken analysis of the total density -------------------------------------- @@ -64454,7 +65334,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.058369 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 @@ -64486,12 +65366,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8892384935 A.U. - Dipole moment 2.2602358842 Debye(s) + Dipole moment 2.2602358841 Debye(s) DMX -0.1483592629 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.2553615633 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2602358842 DEBYE(S) + Total dipole 2.2602358841 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -64509,8 +65389,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -64524,7 +65404,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 36.4s + Forming initial guess at 70.0s Loading old vectors from job with title : @@ -64532,7 +65412,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 36.4s + Starting SCF solution at 70.0s @@ -64547,55 +65427,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9705885375 9.91D-02 4.14D-02 34.0 - 2 -75.9713068458 7.56D-03 3.41D-03 34.1 - 3 -75.9713146540 5.22D-05 2.26D-05 34.1 - 4 -75.9713146543 5.72D-08 2.10D-08 34.2 + 1 -75.9705885375 9.91D-02 4.14D-02 69.4 + 2 -75.9713068458 7.56D-03 3.41D-03 69.5 + 3 -75.9713146540 5.22D-05 2.26D-05 69.6 + 4 -75.9713146543 5.72D-08 2.10D-08 69.7 Final RHF results ------------------ Total SCF energy = -75.971314654274 - One-electron energy = -121.450308495989 - Two-electron energy = 37.147593980874 - Nuclear repulsion energy = 8.331399860842 + One-electron energy = -121.450308496394 + Two-electron energy = 37.147593981064 + Nuclear repulsion energy = 8.331399861056 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5790 - 2 -1.3030 - 3 -0.6596 - 4 -0.5427 - 5 -0.4933 - 6 0.1678 - 7 0.2799 - 8 0.9416 - 9 1.1000 - 10 1.1480 - 11 1.1679 - 12 1.3695 - 13 1.4281 - 14 2.0449 - 15 2.0518 + 1 -20.5790 + 2 -1.3030 + 3 -0.6596 + 4 -0.5427 + 5 -0.4933 + 6 0.1678 + 7 0.2799 + 8 0.9416 + 9 1.1000 + 10 1.1480 + 11 1.1679 + 12 1.3695 + 13 1.4281 + 14 2.0449 + 15 2.0518 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.303001D+00 - MO Center= 8.1D-02, 7.4D-14, -2.6D-02, r^2= 5.1D-01 + MO Center= 8.1D-02, 1.5D-14, -2.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480415 1 O s 6 0.469484 1 O s 1 -0.212656 1 O s Vector 3 Occ=2.000000D+00 E=-6.595658D-01 - MO Center= -3.7D-02, -2.6D-15, -7.0D-02, r^2= 8.5D-01 + MO Center= -3.7D-02, 2.2D-14, -7.0D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.476447 1 O px 7 0.306051 1 O px @@ -64603,7 +65483,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.161417 1 O s 5 -0.159452 1 O pz Vector 4 Occ=2.000000D+00 E=-5.426923D-01 - MO Center= -1.0D-01, -1.0D-13, 7.0D-02, r^2= 8.5D-01 + MO Center= -1.0D-01, 6.7D-14, 7.0D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.519966 1 O pz 9 0.393228 1 O pz @@ -64611,13 +65491,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.179363 2 H s Vector 5 Occ=2.000000D+00 E=-4.933359D-01 - MO Center= 1.6D-02, -2.8D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= 1.6D-02, -1.4D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644092 1 O py 8 0.506795 1 O py Vector 6 Occ=0.000000D+00 E= 1.677891D-01 - MO Center= -5.8D-01, 1.5D-14, -6.0D-01, r^2= 2.2D+00 + MO Center= -5.8D-01, -5.0D-14, -6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.098164 2 H s 6 -1.020692 1 O s @@ -64626,7 +65506,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.161864 1 O px Vector 7 Occ=0.000000D+00 E= 2.798981D-01 - MO Center= 6.6D-01, 2.5D-14, -6.1D-01, r^2= 2.2D+00 + MO Center= 6.6D-01, -3.1D-14, -6.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.629940 3 H s 7 -0.731671 1 O px @@ -64634,7 +65514,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.320650 1 O px 9 0.192955 1 O pz Vector 8 Occ=0.000000D+00 E= 9.415595D-01 - MO Center= -8.6D-01, -3.4D-14, -4.9D-01, r^2= 1.3D+00 + MO Center= -8.6D-01, -4.1D-14, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.158002 2 H s 16 -1.146373 2 H s @@ -64644,7 +65524,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.177105 1 O px Vector 9 Occ=0.000000D+00 E= 1.100043D+00 - MO Center= 2.5D-01, 4.7D-15, -1.5D-01, r^2= 1.4D+00 + MO Center= 2.5D-01, -1.3D-15, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.120872 3 H s 6 0.956690 1 O s @@ -64654,7 +65534,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.220606 1 O dxz 15 -0.186027 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.148010D+00 - MO Center= 1.4D-01, 8.3D-13, 5.2D-01, r^2= 1.0D+00 + MO Center= 1.4D-01, 5.4D-13, 5.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.623820 1 O s 5 -0.779364 1 O pz @@ -64663,13 +65543,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.294653 1 O dzz 13 -0.232292 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.167881D+00 - MO Center= 1.1D-02, -5.6D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, -4.1D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038419 1 O py 4 -0.959760 1 O py Vector 12 Occ=0.000000D+00 E= 1.369467D+00 - MO Center= 1.5D-01, -1.0D-16, 1.2D-01, r^2= 1.3D+00 + MO Center= 1.5D-01, 1.5D-15, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.451016 1 O px 3 -1.008689 1 O px @@ -64678,7 +65558,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.153739 3 H s Vector 13 Occ=0.000000D+00 E= 1.428148D+00 - MO Center= 6.7D-02, -5.0D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= 6.7D-02, 5.6D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.119593 1 O s 2 -1.298849 1 O s @@ -64688,14 +65568,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.351776 2 H s 18 -0.272007 3 H s Vector 14 Occ=0.000000D+00 E= 2.044851D+00 - MO Center= 5.7D-03, 6.7D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 5.7D-03, -1.5D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006514 1 O dzz 10 -0.588343 1 O dxx 13 -0.364807 1 O dyy 6 -0.173839 1 O s Vector 15 Occ=0.000000D+00 E= 2.051820D+00 - MO Center= 1.1D-03, -6.1D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.1D-03, -1.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.634451 1 O dxy 14 -0.572417 1 O dyz @@ -64703,13 +65583,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.717074880233 0.000000000000 -0.842247081418 - 0.000000000000 7.996000835693 0.000000000000 - -0.842247081418 0.000000000000 5.278925955460 + 2.717074879789 0.000000000000 -0.842247081488 + 0.000000000000 7.996000835392 0.000000000000 + -0.842247081488 0.000000000000 5.278925955603 Mulliken analysis of the total density -------------------------------------- @@ -64725,7 +65605,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.050031 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 @@ -64735,7 +65615,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.260075 0.000000 0.796338 2 0 2 0 -5.532687 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.448334 0.000000 2.433457 NWChem Property Module @@ -64748,21 +65628,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8959091296 A.U. DMX -0.0500310592 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8945110741 DMZEFC 0.0000000000 + DMZ -0.8945110740 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8959091296 A.U. - Dipole moment 2.2771910781 Debye(s) - DMX -0.1271672291 DMXEFC 0.0000000000 + Dipole moment 2.2771910780 Debye(s) + DMX -0.1271672292 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2736375485 DMZEFC 0.0000000000 + DMZ -2.2736375484 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2771910781 DEBYE(S) + Total dipole 2.2771910780 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -64780,8 +65660,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -64795,7 +65675,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 36.5s + Forming initial guess at 70.3s Loading old vectors from job with title : @@ -64803,7 +65683,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 36.5s + Starting SCF solution at 70.3s @@ -64818,63 +65698,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9607996613 9.29D-02 3.84D-02 34.2 - 2 -75.9614569328 7.36D-03 3.31D-03 34.2 - 3 -75.9614647015 1.27D-05 5.87D-06 34.3 - 4 -75.9614647015 4.17D-08 1.69D-08 34.3 + 1 -75.9607996613 9.29D-02 3.84D-02 69.7 + 2 -75.9614569328 7.36D-03 3.31D-03 69.8 + 3 -75.9614647015 1.27D-05 5.87D-06 69.9 + 4 -75.9614647015 4.17D-08 1.69D-08 70.0 Final RHF results ------------------ - Total SCF energy = -75.961464701469 - One-electron energy = -120.950770570385 - Two-electron energy = 36.927657964719 - Nuclear repulsion energy = 8.061647904197 + Total SCF energy = -75.961464701463 + One-electron energy = -120.950770570341 + Two-electron energy = 36.927657964716 + Nuclear repulsion energy = 8.061647904162 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5852 - 2 -1.2896 - 3 -0.6448 - 4 -0.5358 - 5 -0.4922 - 6 0.1579 - 7 0.2700 - 8 0.9337 - 9 1.0738 - 10 1.1411 - 11 1.1677 - 12 1.3628 - 13 1.4247 - 14 2.0515 - 15 2.0585 + 1 -20.5852 + 2 -1.2896 + 3 -0.6448 + 4 -0.5358 + 5 -0.4922 + 6 0.1579 + 7 0.2700 + 8 0.9337 + 9 1.0738 + 10 1.1411 + 11 1.1677 + 12 1.3628 + 13 1.4247 + 14 2.0515 + 15 2.0585 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.289610D+00 - MO Center= 7.7D-02, 7.6D-14, -1.4D-02, r^2= 5.2D-01 + MO Center= 7.7D-02, 1.6D-14, -1.4D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482683 1 O s 6 0.480482 1 O s 1 -0.213837 1 O s Vector 3 Occ=2.000000D+00 E=-6.447919D-01 - MO Center= -1.5D-02, -5.6D-15, -7.2D-02, r^2= 8.7D-01 + MO Center= -1.5D-02, 2.4D-14, -7.2D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.469647 1 O px 7 0.308495 1 O px 18 0.251737 3 H s 5 -0.169577 1 O pz - 16 -0.161302 2 H s 6 -0.161044 1 O s + 6 -0.161044 1 O s 16 -0.161302 2 H s Vector 4 Occ=2.000000D+00 E=-5.358477D-01 - MO Center= -1.2D-01, -9.5D-14, 4.7D-02, r^2= 8.8D-01 + MO Center= -1.2D-01, 7.5D-14, 4.7D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.512160 1 O pz 9 0.390194 1 O pz @@ -64882,13 +65762,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.193856 2 H s Vector 5 Occ=2.000000D+00 E=-4.922495D-01 - MO Center= 1.6D-02, -2.9D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 1.6D-02, -1.7D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645504 1 O py 8 0.505323 1 O py Vector 6 Occ=0.000000D+00 E= 1.578953D-01 - MO Center= -6.0D-01, 1.2D-14, -5.9D-01, r^2= 2.1D+00 + MO Center= -6.0D-01, -4.4D-14, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.065490 2 H s 6 -0.950586 1 O s @@ -64897,7 +65777,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.166299 1 O px Vector 7 Occ=0.000000D+00 E= 2.699736D-01 - MO Center= 6.7D-01, 2.4D-14, -6.1D-01, r^2= 2.2D+00 + MO Center= 6.7D-01, -3.1D-14, -6.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.564681 3 H s 7 -0.714009 1 O px @@ -64905,7 +65785,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.327754 1 O px 9 0.201682 1 O pz Vector 8 Occ=0.000000D+00 E= 9.336881D-01 - MO Center= -9.3D-01, -3.3D-14, -5.5D-01, r^2= 1.3D+00 + MO Center= -9.3D-01, -4.1D-14, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.200704 2 H s 16 -1.151943 2 H s @@ -64915,7 +65795,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.172126 3 H s 9 0.150148 1 O pz Vector 9 Occ=0.000000D+00 E= 1.073786D+00 - MO Center= 4.6D-01, -5.5D-14, -2.8D-01, r^2= 1.2D+00 + MO Center= 4.6D-01, 4.1D-15, -2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.181639 3 H s 19 -0.777595 3 H s @@ -64925,7 +65805,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.185942 2 H s Vector 10 Occ=0.000000D+00 E= 1.141086D+00 - MO Center= 2.0D-02, 9.4D-13, 6.0D-01, r^2= 1.0D+00 + MO Center= 2.0D-02, 4.7D-13, 6.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.842045 1 O s 2 -0.900790 1 O s @@ -64935,13 +65815,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.183987 3 H s Vector 11 Occ=0.000000D+00 E= 1.167651D+00 - MO Center= 1.1D-02, -5.9D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, -3.3D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039152 1 O py 4 -0.958822 1 O py Vector 12 Occ=0.000000D+00 E= 1.362810D+00 - MO Center= 1.3D-01, 1.3D-16, 1.6D-01, r^2= 1.3D+00 + MO Center= 1.3D-01, 8.9D-16, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.455656 1 O px 3 -1.001618 1 O px @@ -64949,7 +65829,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.437761 2 H s 2 -0.182516 1 O s Vector 13 Occ=0.000000D+00 E= 1.424734D+00 - MO Center= 4.5D-02, -5.1D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 4.5D-02, 5.3D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.944651 1 O s 2 -1.246506 1 O s @@ -64959,14 +65839,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.324406 2 H s 18 -0.285225 3 H s Vector 14 Occ=0.000000D+00 E= 2.051505D+00 - MO Center= 5.6D-03, 6.7D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 5.6D-03, -1.7D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004936 1 O dzz 10 -0.594131 1 O dxx 13 -0.360634 1 O dyy 6 -0.158081 1 O s Vector 15 Occ=0.000000D+00 E= 2.058545D+00 - MO Center= 1.3D-03, -5.5D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.3D-03, -1.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.631983 1 O dxy 14 -0.579454 1 O dyz @@ -64974,13 +65854,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.896171958251 0.000000000000 -0.869779798537 - 0.000000000000 8.519896328373 0.000000000000 - -0.869779798537 0.000000000000 5.623724370122 + 2.896171957857 0.000000000000 -0.869779798631 + 0.000000000000 8.519896328545 0.000000000000 + -0.869779798631 0.000000000000 5.623724370688 Mulliken analysis of the total density -------------------------------------- @@ -64996,7 +65876,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.041666 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 @@ -65006,7 +65886,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.260102 0.000000 0.822895 2 0 2 0 -5.581993 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.444776 0.000000 2.594541 NWChem Property Module @@ -65019,21 +65899,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9010301897 A.U. + Dipole moment 0.9010301896 A.U. DMX -0.0416661440 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.9000662948 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9010301897 A.U. + Total dipole 0.9010301896 A.U. - Dipole moment 2.2902076127 Debye(s) - DMX -0.1059055748 DMXEFC 0.0000000000 + Dipole moment 2.2902076126 Debye(s) + DMX -0.1059055749 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2877576180 DMZEFC 0.0000000000 + DMZ -2.2877576178 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2902076127 DEBYE(S) + Total dipole 2.2902076126 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -65051,8 +65931,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -65066,7 +65946,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 36.7s + Forming initial guess at 70.6s Loading old vectors from job with title : @@ -65074,7 +65954,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 36.7s + Starting SCF solution at 70.6s @@ -65089,55 +65969,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9486757720 8.73D-02 3.70D-02 34.3 - 2 -75.9492775219 7.15D-03 3.18D-03 34.4 - 3 -75.9492851353 1.27D-05 5.91D-06 34.4 - 4 -75.9492851353 5.14D-08 2.02D-08 34.4 + 1 -75.9486757719 8.73D-02 3.70D-02 70.0 + 2 -75.9492775219 7.15D-03 3.18D-03 70.1 + 3 -75.9492851352 1.27D-05 5.91D-06 70.2 + 4 -75.9492851352 5.14D-08 2.02D-08 70.2 Final RHF results ------------------ - Total SCF energy = -75.949285135268 - One-electron energy = -120.475950952991 - Two-electron energy = 36.717669341013 - Nuclear repulsion energy = 7.808996476710 + Total SCF energy = -75.949285135248 + One-electron energy = -120.475950952537 + Two-electron energy = 36.717669340832 + Nuclear repulsion energy = 7.808996476457 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5913 - 2 -1.2776 - 3 -0.6308 - 4 -0.5290 - 5 -0.4915 - 6 0.1479 - 7 0.2595 - 8 0.9276 - 9 1.0468 - 10 1.1368 - 11 1.1673 - 12 1.3587 - 13 1.4211 - 14 2.0577 - 15 2.0648 + 1 -20.5913 + 2 -1.2776 + 3 -0.6308 + 4 -0.5290 + 5 -0.4915 + 6 0.1479 + 7 0.2595 + 8 0.9276 + 9 1.0468 + 10 1.1368 + 11 1.1673 + 12 1.3587 + 13 1.4211 + 14 2.0577 + 15 2.0648 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.277615D+00 - MO Center= 7.3D-02, 7.7D-14, -3.3D-03, r^2= 5.2D-01 + MO Center= 7.3D-02, 1.7D-14, -3.3D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.490103 1 O s 2 0.485180 1 O s 1 -0.215048 1 O s Vector 3 Occ=2.000000D+00 E=-6.308168D-01 - MO Center= 8.1D-03, -8.6D-15, -7.4D-02, r^2= 9.0D-01 + MO Center= 8.1D-03, 2.6D-14, -7.4D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.462864 1 O px 7 0.310196 1 O px @@ -65146,7 +66026,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.152638 2 H s Vector 4 Occ=2.000000D+00 E=-5.290450D-01 - MO Center= -1.4D-01, -8.8D-14, 2.4D-02, r^2= 9.2D-01 + MO Center= -1.4D-01, 8.3D-14, 2.4D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.504114 1 O pz 9 0.386639 1 O pz @@ -65154,13 +66034,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.199836 2 H s Vector 5 Occ=2.000000D+00 E=-4.914972D-01 - MO Center= 1.6D-02, -3.0D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 1.6D-02, -1.9D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647062 1 O py 8 0.503684 1 O py Vector 6 Occ=0.000000D+00 E= 1.478590D-01 - MO Center= -6.1D-01, 1.0D-14, -5.9D-01, r^2= 2.1D+00 + MO Center= -6.1D-01, -3.9D-14, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.032782 2 H s 6 -0.884744 1 O s @@ -65169,7 +66049,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.170042 1 O px 16 0.159042 2 H s Vector 7 Occ=0.000000D+00 E= 2.595063D-01 - MO Center= 6.8D-01, 2.3D-14, -6.0D-01, r^2= 2.2D+00 + MO Center= 6.8D-01, -3.1D-14, -6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.500881 3 H s 7 -0.696546 1 O px @@ -65177,7 +66057,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.334629 1 O px 9 0.208718 1 O pz Vector 8 Occ=0.000000D+00 E= 9.275783D-01 - MO Center= -9.9D-01, -3.4D-14, -5.9D-01, r^2= 1.2D+00 + MO Center= -9.9D-01, -4.0D-14, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.234773 2 H s 16 -1.157579 2 H s @@ -65187,7 +66067,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.159845 1 O pz Vector 9 Occ=0.000000D+00 E= 1.046849D+00 - MO Center= 5.9D-01, -6.1D-14, -3.4D-01, r^2= 1.2D+00 + MO Center= 5.9D-01, 4.3D-15, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.191557 3 H s 19 -0.873757 3 H s @@ -65196,23 +66076,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.204330 1 O pz 13 -0.187951 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.136755D+00 - MO Center= -2.2D-02, 1.0D-12, 6.2D-01, r^2= 1.1D+00 + MO Center= -2.2D-02, 5.0D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.957254 1 O s 2 -0.972854 1 O s 5 -0.704487 1 O pz 9 0.611727 1 O pz - 15 -0.357096 1 O dzz 10 -0.356843 1 O dxx + 10 -0.356843 1 O dxx 15 -0.357096 1 O dzz 13 -0.329201 1 O dyy 17 -0.217780 2 H s 19 -0.184727 3 H s Vector 11 Occ=0.000000D+00 E= 1.167335D+00 - MO Center= 1.2D-02, -6.4D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.2D-02, -3.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039967 1 O py 4 -0.957778 1 O py Vector 12 Occ=0.000000D+00 E= 1.358654D+00 - MO Center= 1.1D-01, 6.3D-16, 1.9D-01, r^2= 1.3D+00 + MO Center= 1.1D-01, 1.2D-15, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.445117 1 O px 3 -0.993660 1 O px @@ -65221,24 +66101,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.156012 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.421142D+00 - MO Center= 3.1D-02, -5.3D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 3.1D-02, 4.8D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.782121 1 O s 2 -1.198009 1 O s 9 -1.144326 1 O pz 19 -0.753719 3 H s 5 0.645605 1 O pz 10 -0.579427 1 O dxx 16 -0.387434 2 H s 15 -0.360859 1 O dzz - 18 -0.293543 3 H s 17 -0.292796 2 H s + 17 -0.292796 2 H s 18 -0.293543 3 H s Vector 14 Occ=0.000000D+00 E= 2.057666D+00 - MO Center= 5.5D-03, 6.5D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 5.5D-03, -1.7D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003087 1 O dzz 10 -0.600564 1 O dxx 13 -0.355833 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.064829D+00 - MO Center= 1.6D-03, -5.4D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.6D-03, -1.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.630124 1 O dxy 14 -0.584703 1 O dyz @@ -65250,9 +66130,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.081054878756 0.000000000000 -0.897312514170 - 0.000000000000 9.060618804043 0.000000000000 - -0.897312514170 0.000000000000 5.979563925287 + 3.081054878416 0.000000000000 -0.897312514287 + 0.000000000000 9.060618804719 0.000000000000 + -0.897312514287 0.000000000000 5.979563926303 Mulliken analysis of the total density -------------------------------------- @@ -65268,7 +66148,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.033367 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 @@ -65278,7 +66158,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.258689 0.000000 0.849452 2 0 2 0 -5.629882 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.439494 0.000000 2.761047 NWChem Property Module @@ -65296,16 +66176,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.9046761360 A.U. DMX -0.0333667877 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9040606001 DMZEFC 0.0000000000 + DMZ -0.9040606000 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9046761360 A.U. - Dipole moment 2.2994747541 Debye(s) + Dipole moment 2.2994747539 Debye(s) DMX -0.0848105558 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2979102059 DMZEFC 0.0000000000 + DMZ -2.2979102057 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2994747541 DEBYE(S) + Total dipole 2.2994747539 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -65323,8 +66203,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -65338,7 +66218,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 36.8s + Forming initial guess at 70.8s Loading old vectors from job with title : @@ -65346,7 +66226,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 36.8s + Starting SCF solution at 70.8s @@ -65361,55 +66241,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9347791154 8.20D-02 3.54D-02 34.5 - 2 -75.9353368106 2.11D-03 8.04D-04 34.5 - 3 -75.9353374857 2.26D-06 8.25D-07 34.6 - 4 -75.9353374857 6.42D-08 2.34D-08 34.6 + 1 -75.9347791154 8.20D-02 3.54D-02 70.3 + 2 -75.9353368106 2.11D-03 8.04D-04 70.4 + 3 -75.9353374857 2.26D-06 8.25D-07 70.5 + 4 -75.9353374857 6.42D-08 2.34D-08 70.5 Final RHF results ------------------ - Total SCF energy = -75.935337485724 - One-electron energy = -120.024117921689 - Two-electron energy = 36.516925992407 - Nuclear repulsion energy = 7.571854443557 + Total SCF energy = -75.935337485728 + One-electron energy = -120.024117921996 + Two-electron energy = 36.516925992568 + Nuclear repulsion energy = 7.571854443699 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5973 - 2 -1.2669 - 3 -0.6176 - 4 -0.5223 - 5 -0.4911 - 6 0.1378 - 7 0.2486 - 8 0.9231 - 9 1.0219 - 10 1.1330 - 11 1.1670 - 12 1.3562 - 13 1.4172 - 14 2.0633 - 15 2.0706 + 1 -20.5973 + 2 -1.2669 + 3 -0.6176 + 4 -0.5223 + 5 -0.4911 + 6 0.1378 + 7 0.2486 + 8 0.9231 + 9 1.0219 + 10 1.1330 + 11 1.1670 + 12 1.3562 + 13 1.4172 + 14 2.0633 + 15 2.0706 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.266921D+00 - MO Center= 6.9D-02, -8.4D-15, 7.9D-03, r^2= 5.2D-01 + MO Center= 6.9D-02, -1.9D-14, 7.9D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.498455 1 O s 2 0.487869 1 O s 1 -0.216264 1 O s Vector 3 Occ=2.000000D+00 E=-6.175981D-01 - MO Center= 3.2D-02, -1.3D-14, -7.7D-02, r^2= 9.3D-01 + MO Center= 3.2D-02, 3.9D-14, -7.7D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.456099 1 O px 7 0.311224 1 O px @@ -65417,7 +66297,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.166393 3 H s 6 -0.158908 1 O s Vector 4 Occ=2.000000D+00 E=-5.222964D-01 - MO Center= -1.7D-01, 1.1D-13, 1.9D-03, r^2= 9.6D-01 + MO Center= -1.7D-01, 4.8D-14, 1.9D-03, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.495883 1 O pz 9 0.382630 1 O pz @@ -65425,13 +66305,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.202940 2 H s Vector 5 Occ=2.000000D+00 E=-4.910523D-01 - MO Center= 1.5D-02, -6.6D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 1.5D-02, 6.8D-15, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648732 1 O py 8 0.501915 1 O py Vector 6 Occ=0.000000D+00 E= 1.377599D-01 - MO Center= -6.2D-01, -3.2D-14, -5.8D-01, r^2= 2.1D+00 + MO Center= -6.2D-01, -8.2D-15, -5.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.000498 2 H s 6 -0.823087 1 O s @@ -65440,7 +66320,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.173133 1 O px 16 0.167595 2 H s Vector 7 Occ=0.000000D+00 E= 2.485571D-01 - MO Center= 6.9D-01, 1.4D-14, -5.9D-01, r^2= 2.1D+00 + MO Center= 6.9D-01, -3.5D-14, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.438736 3 H s 7 -0.679322 1 O px @@ -65448,7 +66328,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.341221 1 O px 9 0.214140 1 O pz Vector 8 Occ=0.000000D+00 E= 9.230775D-01 - MO Center= -1.0D+00, 1.1D-14, -6.4D-01, r^2= 1.2D+00 + MO Center= -1.0D+00, 3.9D-16, -6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.260659 2 H s 16 -1.162994 2 H s @@ -65457,7 +66337,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.179882 1 O px 9 0.171033 1 O pz Vector 9 Occ=0.000000D+00 E= 1.021901D+00 - MO Center= 6.8D-01, -4.0D-14, -3.8D-01, r^2= 1.1D+00 + MO Center= 6.8D-01, 5.1D-15, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.190596 3 H s 19 -0.955132 3 H s @@ -65466,7 +66346,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.204922 1 O px 13 -0.162806 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.132962D+00 - MO Center= -3.5D-02, 2.6D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= -3.5D-02, 1.5D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.036458 1 O s 2 -1.020476 1 O s @@ -65476,13 +66356,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.223228 2 H s Vector 11 Occ=0.000000D+00 E= 1.166951D+00 - MO Center= 1.2D-02, -2.5D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.2D-02, -2.1D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040845 1 O py 4 -0.956651 1 O py Vector 12 Occ=0.000000D+00 E= 1.356178D+00 - MO Center= 9.0D-02, -4.0D-15, 2.2D-01, r^2= 1.2D+00 + MO Center= 9.0D-02, -1.1D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.425556 1 O px 3 -0.986213 1 O px @@ -65491,7 +66371,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.163604 2 H s 2 -0.152118 1 O s Vector 13 Occ=0.000000D+00 E= 1.417182D+00 - MO Center= 2.2D-02, 2.1D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 2.2D-02, 4.8D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.631125 1 O s 2 -1.152651 1 O s @@ -65501,14 +66381,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.300027 3 H s 17 -0.259814 2 H s Vector 14 Occ=0.000000D+00 E= 2.063313D+00 - MO Center= 5.4D-03, -2.0D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= 5.4D-03, -1.7D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000963 1 O dzz 10 -0.607728 1 O dxx 13 -0.350200 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.070640D+00 - MO Center= 1.9D-03, 1.7D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.9D-03, -1.5D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.628764 1 O dxy 14 -0.588522 1 O dyz @@ -65520,9 +66400,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.271723641746 0.000000000000 -0.924845228316 - 0.000000000000 9.618168262703 0.000000000000 - -0.924845228316 0.000000000000 6.346444620957 + 3.271723640970 0.000000000000 -0.924845228387 + 0.000000000000 9.618168262468 0.000000000000 + -0.924845228387 0.000000000000 6.346444621498 Mulliken analysis of the total density -------------------------------------- @@ -65541,7 +66421,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.025225 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.906594 0.000000 -0.230170 2 2 0 0 -2.700788 0.000000 6.293525 @@ -65563,19 +66443,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9069450826 A.U. + Dipole moment 0.9069450825 A.U. DMX -0.0252251070 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9065942184 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9065942183 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9069450826 A.U. + Total dipole 0.9069450825 A.U. - Dipole moment 2.3052418846 Debye(s) + Dipole moment 2.3052418844 Debye(s) DMX -0.0641163112 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3043500700 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3043500698 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3052418846 DEBYE(S) + Total dipole 2.3052418844 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -65593,8 +66473,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -65608,7 +66488,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 37.0s + Forming initial guess at 71.1s Loading old vectors from job with title : @@ -65616,7 +66496,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 37.0s + Starting SCF solution at 71.1s @@ -65631,55 +66511,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9195601926 7.72D-02 3.36D-02 34.6 - 2 -75.9200709523 2.14D-03 7.78D-04 34.7 - 3 -75.9200716440 3.62D-06 1.51D-06 34.7 - 4 -75.9200716440 2.34D-08 1.20D-08 34.7 + 1 -75.9195601926 7.72D-02 3.36D-02 70.6 + 2 -75.9200709523 2.14D-03 7.78D-04 70.6 + 3 -75.9200716440 3.62D-06 1.51D-06 70.7 + 4 -75.9200716440 2.34D-08 1.20D-08 70.8 Final RHF results ------------------ - Total SCF energy = -75.920071644030 - One-electron energy = -119.593710866311 - Two-electron energy = 36.324815491280 - Nuclear repulsion energy = 7.348823731001 + Total SCF energy = -75.920071644019 + One-electron energy = -119.593710866230 + Two-electron energy = 36.324815491271 + Nuclear repulsion energy = 7.348823730939 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6030 - 2 -1.2574 - 3 -0.6051 - 4 -0.5156 - 5 -0.4909 - 6 0.1277 - 7 0.2372 - 8 0.9200 - 9 0.9999 - 10 1.1292 - 11 1.1665 - 12 1.3548 - 13 1.4127 - 14 2.0684 - 15 2.0760 + 1 -20.6030 + 2 -1.2574 + 3 -0.6051 + 4 -0.5156 + 5 -0.4909 + 6 0.1277 + 7 0.2372 + 8 0.9200 + 9 0.9999 + 10 1.1292 + 11 1.1665 + 12 1.3548 + 13 1.4127 + 14 2.0684 + 15 2.0760 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.257431D+00 - MO Center= 6.5D-02, -6.7D-15, 1.9D-02, r^2= 5.3D-01 + MO Center= 6.5D-02, -1.9D-14, 1.9D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.505648 1 O s 2 0.490712 1 O s 1 -0.217462 1 O s Vector 3 Occ=2.000000D+00 E=-6.050905D-01 - MO Center= 5.8D-02, -1.6D-14, -8.1D-02, r^2= 9.6D-01 + MO Center= 5.8D-02, 4.2D-14, -8.1D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.449366 1 O px 7 0.311651 1 O px @@ -65687,7 +66567,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.178832 3 H s 6 -0.157094 1 O s Vector 4 Occ=2.000000D+00 E=-5.156152D-01 - MO Center= -1.9D-01, 1.2D-13, -2.0D-02, r^2= 9.9D-01 + MO Center= -1.9D-01, 4.9D-14, -2.0D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.487532 1 O pz 9 0.378239 1 O pz @@ -65695,13 +66575,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.205700 2 H s Vector 5 Occ=2.000000D+00 E=-4.908858D-01 - MO Center= 1.5D-02, -8.7D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 1.5D-02, -1.2D-15, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650485 1 O py 8 0.500047 1 O py Vector 6 Occ=0.000000D+00 E= 1.276698D-01 - MO Center= -6.2D-01, -2.8D-14, -5.7D-01, r^2= 2.1D+00 + MO Center= -6.2D-01, -6.8D-15, -5.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.969012 2 H s 6 -0.765477 1 O s @@ -65710,7 +66590,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.175627 1 O px 16 0.175457 2 H s Vector 7 Occ=0.000000D+00 E= 2.371978D-01 - MO Center= 6.9D-01, 1.4D-14, -5.9D-01, r^2= 2.1D+00 + MO Center= 6.9D-01, -3.3D-14, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.378475 3 H s 7 -0.662379 1 O px @@ -65718,7 +66598,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.347477 1 O px 9 0.218057 1 O pz Vector 8 Occ=0.000000D+00 E= 9.199598D-01 - MO Center= -1.1D+00, 9.4D-15, -6.8D-01, r^2= 1.2D+00 + MO Center= -1.1D+00, 8.4D-16, -6.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.277323 2 H s 16 -1.166868 2 H s @@ -65728,7 +66608,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.162592 1 O px Vector 9 Occ=0.000000D+00 E= 9.998870D-01 - MO Center= 7.5D-01, -4.0D-14, -4.2D-01, r^2= 1.1D+00 + MO Center= 7.5D-01, 3.0D-15, -4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.186089 3 H s 19 -1.024675 3 H s @@ -65737,7 +66617,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.169395 1 O px Vector 10 Occ=0.000000D+00 E= 1.129153D+00 - MO Center= -3.7D-02, 2.6D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= -3.7D-02, 1.3D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.097533 1 O s 2 -1.057164 1 O s @@ -65747,13 +66627,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.223447 2 H s Vector 11 Occ=0.000000D+00 E= 1.166513D+00 - MO Center= 1.2D-02, -2.4D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.2D-02, -2.0D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041768 1 O py 4 -0.955463 1 O py Vector 12 Occ=0.000000D+00 E= 1.354767D+00 - MO Center= 6.7D-02, -3.2D-15, 2.4D-01, r^2= 1.2D+00 + MO Center= 6.7D-02, -1.3D-15, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.400226 1 O px 3 -0.979605 1 O px @@ -65762,7 +66642,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.184234 2 H s Vector 13 Occ=0.000000D+00 E= 1.412741D+00 - MO Center= 1.8D-02, 1.9D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= 1.8D-02, 4.7D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.490594 1 O s 9 -1.130200 1 O pz @@ -65772,14 +66652,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.306441 3 H s 17 -0.226917 2 H s Vector 14 Occ=0.000000D+00 E= 2.068438D+00 - MO Center= 5.3D-03, -1.5D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= 5.3D-03, -1.8D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998542 1 O dzz 10 -0.615707 1 O dxx 13 -0.343542 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.075965D+00 - MO Center= 2.2D-03, 1.5D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 2.2D-03, -1.5D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.627802 1 O dxy 14 -0.591221 1 O dyz @@ -65787,13 +66667,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.468178247223 0.000000000000 -0.952377940975 - 0.000000000000 10.192544704352 0.000000000000 - -0.952377940975 0.000000000000 6.724366457130 + 3.468178246494 0.000000000000 -0.952377941069 + 0.000000000000 10.192544704640 0.000000000000 + -0.952377941069 0.000000000000 6.724366458145 Mulliken analysis of the total density -------------------------------------- @@ -65812,7 +66692,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.017331 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.907788 0.000000 -0.265581 2 2 0 0 -2.651655 0.000000 6.668513 @@ -65832,21 +66712,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9079533289 A.U. + Dipole moment 0.9079533288 A.U. DMX -0.0173309690 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9077879075 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9077879074 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9079533289 A.U. + Total dipole 0.9079533288 A.U. - Dipole moment 2.3078046104 Debye(s) + Dipole moment 2.3078046102 Debye(s) DMX -0.0440512622 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3073841480 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3073841478 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3078046104 DEBYE(S) + Total dipole 2.3078046102 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -65864,8 +66744,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -65879,7 +66759,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 37.1s + Forming initial guess at 71.4s Loading old vectors from job with title : @@ -65887,7 +66767,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 37.1s + Starting SCF solution at 71.4s @@ -65902,50 +66782,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.1291171546 2.03D+00 9.08D-01 34.8 - 2 -75.3413418807 6.20D-01 2.90D-01 34.8 - 3 -75.3671688963 1.65D-01 7.10D-02 34.8 - 4 -75.3693475670 7.06D-03 2.40D-03 34.8 - 5 -75.3693513188 9.42D-06 3.79D-06 34.9 - 6 -75.3693513188 1.48D-08 5.34D-09 34.9 + 1 -75.1291171545 2.03D+00 9.08D-01 70.9 + 2 -75.3413418806 6.20D-01 2.90D-01 70.9 + 3 -75.3671688963 1.65D-01 7.10D-02 70.9 + 4 -75.3693475669 7.06D-03 2.40D-03 71.0 + 5 -75.3693513187 9.42D-06 3.79D-06 71.1 + 6 -75.3693513187 1.48D-08 5.34D-09 71.2 Final RHF results ------------------ - Total SCF energy = -75.369351318837 - One-electron energy = -129.527857025542 - Two-electron energy = 40.639129559711 - Nuclear repulsion energy = 13.519376146993 + Total SCF energy = -75.369351318749 + One-electron energy = -129.527857025884 + Two-electron energy = 40.639129559840 + Nuclear repulsion energy = 13.519376147295 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5277 - 2 -1.5688 - 3 -0.8764 - 4 -0.6187 - 5 -0.5332 - 6 0.2425 - 7 0.3445 - 8 1.0365 - 9 1.1400 - 10 1.1515 - 11 1.3952 - 12 1.4871 - 13 1.8570 - 14 1.9845 - 15 1.9849 + 1 -20.5277 + 2 -1.5688 + 3 -0.8764 + 4 -0.6187 + 5 -0.5332 + 6 0.2425 + 7 0.3445 + 8 1.0365 + 9 1.1400 + 10 1.1515 + 11 1.3952 + 12 1.4871 + 13 1.8570 + 14 1.9845 + 15 1.9849 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568806D+00 - MO Center= 1.3D-01, -2.7D-14, -1.2D-01, r^2= 3.7D-01 + MO Center= 1.3D-01, -3.3D-14, -1.2D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.456906 1 O s 18 0.309927 3 H s @@ -65953,7 +66833,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.182516 1 O pz Vector 3 Occ=2.000000D+00 E=-8.764380D-01 - MO Center= -2.0D-01, -1.1D-14, -4.6D-02, r^2= 5.2D-01 + MO Center= -2.0D-01, 7.4D-15, -4.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.554437 1 O px 18 0.282214 3 H s @@ -65961,7 +66841,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.195246 1 O s Vector 4 Occ=2.000000D+00 E=-6.186603D-01 - MO Center= 1.2D-02, 4.1D-14, 2.7D-01, r^2= 5.5D-01 + MO Center= 1.2D-02, 8.7D-14, 2.7D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.585946 1 O pz 9 0.373600 1 O pz @@ -65969,13 +66849,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.154625 2 H s Vector 5 Occ=2.000000D+00 E=-5.332064D-01 - MO Center= 2.0D-02, 1.2D-13, 7.0D-02, r^2= 5.8D-01 + MO Center= 2.0D-02, 2.4D-13, 7.0D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.653654 1 O py 8 0.495526 1 O py Vector 6 Occ=0.000000D+00 E= 2.424526D-01 - MO Center= -3.4D-01, 4.9D-14, -6.4D-01, r^2= 2.5D+00 + MO Center= -3.4D-01, -1.7D-13, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.955950 1 O s 17 -1.322976 2 H s @@ -65983,7 +66863,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.198634 1 O px Vector 7 Occ=0.000000D+00 E= 3.445080D-01 - MO Center= 2.6D-01, 1.1D-14, -5.6D-01, r^2= 2.8D+00 + MO Center= 2.6D-01, -3.9D-14, -5.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.628805 3 H s 17 -1.685442 2 H s @@ -65991,7 +66871,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.237137 1 O px Vector 8 Occ=0.000000D+00 E= 1.036548D+00 - MO Center= -2.8D-01, 2.1D-16, 3.9D-01, r^2= 1.2D+00 + MO Center= -2.8D-01, 4.8D-15, 3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.291046 1 O px 19 -1.082451 3 H s @@ -66001,7 +66881,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.247160 1 O s 10 0.162277 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.140020D+00 - MO Center= 1.1D-01, -5.9D-14, 1.7D-01, r^2= 1.2D+00 + MO Center= 1.1D-01, 4.9D-16, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.990862 2 H s 7 0.887888 1 O px @@ -66011,13 +66891,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.204487 1 O dyy 15 -0.166037 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.151532D+00 - MO Center= 7.5D-03, -9.3D-14, 9.9D-02, r^2= 1.1D+00 + MO Center= 7.5D-03, -1.0D-13, 9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043902 1 O py 4 -0.951922 1 O py Vector 11 Occ=0.000000D+00 E= 1.395243D+00 - MO Center= -3.5D-01, 4.2D-14, -1.4D-01, r^2= 1.2D+00 + MO Center= -3.5D-01, 1.0D-14, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.443657 2 H s 7 1.420929 1 O px @@ -66027,7 +66907,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.215907 1 O pz 12 -0.214309 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.487057D+00 - MO Center= 1.2D-01, 2.9D-14, -2.5D-01, r^2= 1.6D+00 + MO Center= 1.2D-01, 3.3D-14, -2.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.076609 1 O s 19 -1.945755 3 H s @@ -66037,7 +66917,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.350186 2 H s 13 -0.311243 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.856969D+00 - MO Center= 2.3D-01, 1.5D-14, -2.9D-02, r^2= 7.5D-01 + MO Center= 2.3D-01, 2.6D-14, -2.9D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.585733 1 O s 19 -1.222425 3 H s @@ -66047,7 +66927,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.355441 1 O dzz 18 0.354792 3 H s Vector 14 Occ=0.000000D+00 E= 1.984528D+00 - MO Center= 1.1D-02, -8.8D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.1D-02, 7.2D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.953792 1 O dzz 13 -0.571238 1 O dyy @@ -66055,7 +66935,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.169515 3 H s Vector 15 Occ=0.000000D+00 E= 1.984903D+00 - MO Center= 1.3D-02, -7.4D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= 1.3D-02, -3.1D-14, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.719120 1 O dxy 14 -0.203771 1 O dyz @@ -66067,9 +66947,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.151064972135 0.000000000000 -0.693497665455 - 0.000000000000 3.409139213770 0.000000000000 - -0.693497665455 0.000000000000 2.258074241635 + 1.151064972560 0.000000000000 -0.693497665509 + 0.000000000000 3.409139213643 0.000000000000 + -0.693497665509 0.000000000000 2.258074241083 Mulliken analysis of the total density -------------------------------------- @@ -66085,14 +66965,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.150709 0.000000 -0.217749 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.737941 0.000000 0.265581 2 2 0 0 -3.278083 0.000000 2.234518 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.214155 0.000000 0.648271 2 0 2 0 -4.876299 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -66110,19 +66990,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7531736044 A.U. + Dipole moment 0.7531736045 A.U. DMX -0.1507094208 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7379411554 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7379411555 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7531736044 A.U. + Total dipole 0.7531736045 A.U. - Dipole moment 1.9143908188 Debye(s) - DMX -0.3830680334 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8756735028 DMZEFC 0.0000000000 + Dipole moment 1.9143908191 Debye(s) + DMX -0.3830680333 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8756735030 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9143908188 DEBYE(S) + Total dipole 1.9143908191 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -66140,8 +67020,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -66155,7 +67035,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 37.3s + Forming initial guess at 71.8s Loading old vectors from job with title : @@ -66163,7 +67043,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 37.3s + Starting SCF solution at 71.8s @@ -66178,48 +67058,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.5352547511 1.85D-01 7.02D-02 34.9 - 2 -75.5369325116 8.16D-03 3.38D-03 35.0 - 3 -75.5369387481 4.73D-05 1.80D-05 35.0 - 4 -75.5369387482 1.93D-08 7.24D-09 35.0 + 1 -75.5352547511 1.85D-01 7.02D-02 71.2 + 2 -75.5369325117 8.16D-03 3.38D-03 71.3 + 3 -75.5369387481 4.73D-05 1.80D-05 71.3 + 4 -75.5369387483 1.93D-08 7.24D-09 71.4 Final RHF results ------------------ - Total SCF energy = -75.536938748214 - One-electron energy = -128.560550768960 - Two-electron energy = 40.224072045284 - Nuclear repulsion energy = 12.799539975462 + Total SCF energy = -75.536938748275 + One-electron energy = -128.560550768440 + Two-electron energy = 40.224072045044 + Nuclear repulsion energy = 12.799539975121 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5256 - 2 -1.5390 - 3 -0.8528 - 4 -0.6113 - 5 -0.5275 - 6 0.2379 - 7 0.3417 - 8 1.0394 - 9 1.1281 - 10 1.1557 - 11 1.3668 - 12 1.4790 - 13 1.8199 - 14 1.9834 - 15 1.9873 + 1 -20.5256 + 2 -1.5390 + 3 -0.8528 + 4 -0.6113 + 5 -0.5275 + 6 0.2379 + 7 0.3417 + 8 1.0394 + 9 1.1281 + 10 1.1557 + 11 1.3668 + 12 1.4790 + 13 1.8199 + 14 1.9834 + 15 1.9873 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.539019D+00 - MO Center= 1.3D-01, -2.8D-14, -1.1D-01, r^2= 3.8D-01 + MO Center= 1.3D-01, -3.5D-14, -1.1D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.461583 1 O s 18 0.292501 3 H s @@ -66227,7 +67107,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.172506 1 O pz Vector 3 Occ=2.000000D+00 E=-8.527915D-01 - MO Center= -1.9D-01, -1.1D-14, -4.7D-02, r^2= 5.5D-01 + MO Center= -1.9D-01, 8.5D-15, -4.7D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.545569 1 O px 18 0.275627 3 H s @@ -66235,7 +67115,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.195953 1 O s Vector 4 Occ=2.000000D+00 E=-6.113061D-01 - MO Center= 6.6D-03, 3.5D-14, 2.5D-01, r^2= 5.7D-01 + MO Center= 6.6D-03, 9.5D-14, 2.5D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.580325 1 O pz 9 0.379832 1 O pz @@ -66243,13 +67123,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.158315 2 H s Vector 5 Occ=2.000000D+00 E=-5.274597D-01 - MO Center= 2.1D-02, 1.3D-13, 7.3D-02, r^2= 5.9D-01 + MO Center= 2.1D-02, 2.2D-13, 7.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650086 1 O py 8 0.499495 1 O py Vector 6 Occ=0.000000D+00 E= 2.378837D-01 - MO Center= -3.8D-01, 4.9D-14, -6.4D-01, r^2= 2.4D+00 + MO Center= -3.8D-01, -1.6D-13, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.854471 1 O s 17 -1.318553 2 H s @@ -66257,7 +67137,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.211266 1 O px Vector 7 Occ=0.000000D+00 E= 3.417033D-01 - MO Center= 3.1D-01, 1.4D-14, -5.7D-01, r^2= 2.8D+00 + MO Center= 3.1D-01, -4.4D-14, -5.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.521706 3 H s 17 -1.549605 2 H s @@ -66265,7 +67145,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.242239 1 O px Vector 8 Occ=0.000000D+00 E= 1.039374D+00 - MO Center= -3.2D-01, 3.6D-15, 3.6D-01, r^2= 1.2D+00 + MO Center= -3.2D-01, 6.3D-15, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.291757 1 O px 19 -0.918524 3 H s @@ -66275,7 +67155,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.166250 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.128094D+00 - MO Center= 3.1D-02, -7.3D-14, 1.6D-01, r^2= 1.3D+00 + MO Center= 3.1D-02, -1.0D-14, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.950890 2 H s 9 0.856755 1 O pz @@ -66285,13 +67165,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.228861 1 O dyy 15 -0.197656 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.155664D+00 - MO Center= 8.2D-03, -9.1D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 8.2D-03, -9.4D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042031 1 O py 4 -0.954596 1 O py Vector 11 Occ=0.000000D+00 E= 1.366758D+00 - MO Center= -2.6D-01, 3.7D-14, -8.2D-02, r^2= 1.3D+00 + MO Center= -2.6D-01, 5.2D-15, -8.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.501425 1 O px 17 1.348254 2 H s @@ -66301,17 +67181,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.250966 1 O s 9 0.212429 1 O pz Vector 12 Occ=0.000000D+00 E= 1.479019D+00 - MO Center= 9.2D-02, 3.4D-14, -2.7D-01, r^2= 1.6D+00 + MO Center= 9.2D-02, 3.8D-14, -2.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.888182 1 O s 19 -1.792584 3 H s 2 -1.590866 1 O s 9 -0.957927 1 O pz 10 -0.697352 1 O dxx 17 -0.614933 2 H s - 18 -0.420200 3 H s 15 -0.419840 1 O dzz + 15 -0.419840 1 O dzz 18 -0.420200 3 H s 16 -0.348661 2 H s 13 -0.304673 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.819911D+00 - MO Center= 2.7D-01, 1.2D-14, -6.2D-02, r^2= 7.5D-01 + MO Center= 2.7D-01, 2.7D-14, -6.2D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.537769 1 O s 19 -1.223568 3 H s @@ -66321,14 +67201,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.382654 1 O dxx 15 -0.284090 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.983377D+00 - MO Center= 9.2D-03, -7.5D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 9.2D-03, -1.9D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.978603 1 O dzz 13 -0.509377 1 O dyy 10 -0.477729 1 O dxx 18 0.158778 3 H s Vector 15 Occ=0.000000D+00 E= 1.987278D+00 - MO Center= 1.1D-02, -1.1D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 1.1D-02, -9.7D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.703755 1 O dxy 14 -0.306998 1 O dyz @@ -66340,9 +67220,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.266517782723 0.000000000000 -0.728896896987 - 0.000000000000 3.747937893561 0.000000000000 - -0.728896896987 0.000000000000 2.481420110838 + 1.266517783212 0.000000000000 -0.728896897069 + 0.000000000000 3.747937893744 0.000000000000 + -0.728896897069 0.000000000000 2.481420110532 Mulliken analysis of the total density -------------------------------------- @@ -66358,14 +67238,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.147784 0.000000 -0.217749 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.756513 0.000000 0.230170 2 2 0 0 -3.255327 0.000000 2.456130 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.231857 0.000000 0.682416 2 0 2 0 -4.945105 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -66383,19 +67263,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7708127552 A.U. + Dipole moment 0.7708127553 A.U. DMX -0.1477837601 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7565132278 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7565132279 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7708127552 A.U. + Total dipole 0.7708127553 A.U. - Dipole moment 1.9592254068 Debye(s) + Dipole moment 1.9592254071 Debye(s) DMX -0.3756316894 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9228793588 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9228793591 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9592254068 DEBYE(S) + Total dipole 1.9592254071 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -66413,8 +67293,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -66428,7 +67308,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 37.4s + Forming initial guess at 72.0s Loading old vectors from job with title : @@ -66436,7 +67316,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 37.4s + Starting SCF solution at 72.0s @@ -66451,48 +67331,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.6625375039 1.78D-01 7.08D-02 35.1 - 2 -75.6641227040 8.27D-03 3.43D-03 35.1 - 3 -75.6641292554 2.53D-05 9.04D-06 35.1 - 4 -75.6641292554 6.30D-08 4.42D-08 35.2 + 1 -75.6625375038 1.78D-01 7.08D-02 71.5 + 2 -75.6641227039 8.27D-03 3.43D-03 71.5 + 3 -75.6641292552 2.53D-05 9.04D-06 71.6 + 4 -75.6641292553 6.30D-08 4.42D-08 71.7 Final RHF results ------------------ - Total SCF energy = -75.664129255418 - One-electron energy = -127.653221301653 - Two-electron energy = 39.833966711802 - Nuclear repulsion energy = 12.155125334433 + Total SCF energy = -75.664129255281 + One-electron energy = -127.653221302623 + Two-electron energy = 39.833966712204 + Nuclear repulsion energy = 12.155125335138 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5266 - 2 -1.5098 - 3 -0.8300 - 4 -0.6041 - 5 -0.5222 - 6 0.2327 - 7 0.3384 - 8 1.0376 - 9 1.1185 - 10 1.1590 - 11 1.3437 - 12 1.4713 - 13 1.7751 - 14 1.9849 - 15 1.9907 + 1 -20.5266 + 2 -1.5098 + 3 -0.8300 + 4 -0.6041 + 5 -0.5222 + 6 0.2327 + 7 0.3384 + 8 1.0376 + 9 1.1185 + 10 1.1590 + 11 1.3437 + 12 1.4713 + 13 1.7751 + 14 1.9849 + 15 1.9907 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.509775D+00 - MO Center= 1.3D-01, -2.9D-14, -1.1D-01, r^2= 4.0D-01 + MO Center= 1.3D-01, -3.6D-14, -1.1D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465030 1 O s 6 0.275893 1 O s @@ -66500,7 +67380,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.162450 1 O pz Vector 3 Occ=2.000000D+00 E=-8.299740D-01 - MO Center= -1.9D-01, -1.1D-14, -4.7D-02, r^2= 5.7D-01 + MO Center= -1.9D-01, 9.9D-15, -4.7D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.537250 1 O px 18 0.270080 3 H s @@ -66508,7 +67388,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.196772 1 O s Vector 4 Occ=2.000000D+00 E=-6.040508D-01 - MO Center= -2.0D-04, 2.9D-14, 2.4D-01, r^2= 6.0D-01 + MO Center= -2.0D-04, 1.0D-13, 2.4D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.574591 1 O pz 9 0.385105 1 O pz @@ -66516,13 +67396,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.162241 2 H s Vector 5 Occ=2.000000D+00 E=-5.222259D-01 - MO Center= 2.1D-02, 1.5D-13, 7.6D-02, r^2= 5.9D-01 + MO Center= 2.1D-02, 2.1D-13, 7.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647260 1 O py 8 0.502645 1 O py Vector 6 Occ=0.000000D+00 E= 2.326715D-01 - MO Center= -4.2D-01, 4.7D-14, -6.4D-01, r^2= 2.4D+00 + MO Center= -4.2D-01, -1.5D-13, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.752941 1 O s 17 -1.311491 2 H s @@ -66530,7 +67410,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.223966 1 O px Vector 7 Occ=0.000000D+00 E= 3.384383D-01 - MO Center= 3.7D-01, 1.6D-14, -5.9D-01, r^2= 2.7D+00 + MO Center= 3.7D-01, -4.9D-14, -5.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.424183 3 H s 17 -1.420960 2 H s @@ -66538,7 +67418,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.247499 1 O px Vector 8 Occ=0.000000D+00 E= 1.037600D+00 - MO Center= -3.6D-01, 1.2D-14, 2.7D-01, r^2= 1.2D+00 + MO Center= -3.6D-01, 6.6D-15, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.228740 1 O px 16 0.731034 2 H s @@ -66547,7 +67427,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.439098 1 O s 10 0.157781 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.118455D+00 - MO Center= -5.5D-02, -9.8D-14, 1.9D-01, r^2= 1.4D+00 + MO Center= -5.5D-02, -1.5D-14, 1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.928539 1 O pz 16 0.848941 2 H s @@ -66557,13 +67437,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.229099 1 O dzz 18 0.179555 3 H s Vector 10 Occ=0.000000D+00 E= 1.158974D+00 - MO Center= 9.0D-03, -8.1D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 9.0D-03, -9.2D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040526 1 O py 4 -0.956734 1 O py Vector 11 Occ=0.000000D+00 E= 1.343651D+00 - MO Center= -1.7D-01, 3.1D-14, -1.8D-02, r^2= 1.3D+00 + MO Center= -1.7D-01, -7.3D-16, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.548650 1 O px 17 1.231546 2 H s @@ -66573,7 +67453,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.205200 1 O pz 2 0.154697 1 O s Vector 12 Occ=0.000000D+00 E= 1.471349D+00 - MO Center= 6.8D-02, 3.9D-14, -2.9D-01, r^2= 1.5D+00 + MO Center= 6.8D-02, 4.3D-14, -2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.691535 1 O s 19 -1.646968 3 H s @@ -66583,7 +67463,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.351489 2 H s 13 -0.296225 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.775101D+00 - MO Center= 3.1D-01, 7.8D-15, -9.4D-02, r^2= 7.4D-01 + MO Center= 3.1D-01, 2.7D-14, -9.4D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.484134 1 O s 19 -1.226696 3 H s @@ -66593,14 +67473,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.318545 1 O pz 10 0.299068 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.984918D+00 - MO Center= 8.7D-03, -7.6D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 8.7D-03, -2.3D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.992207 1 O dzz 10 -0.513345 1 O dxx 13 -0.464035 1 O dyy 6 -0.171821 1 O s Vector 15 Occ=0.000000D+00 E= 1.990661D+00 - MO Center= 8.5D-03, -1.3D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 8.5D-03, -9.1D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.686532 1 O dxy 14 -0.390979 1 O dyz @@ -66612,9 +67492,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.387756435798 0.000000000000 -0.764296127033 - 0.000000000000 4.103563556343 0.000000000000 - -0.764296127033 0.000000000000 2.715807120545 + 1.387756436037 0.000000000000 -0.764296127053 + 0.000000000000 4.103563555935 0.000000000000 + -0.764296127053 0.000000000000 2.715807119898 Mulliken analysis of the total density -------------------------------------- @@ -66630,14 +67510,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.143669 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.774795 0.000000 0.194759 2 2 0 0 -3.227610 0.000000 2.688697 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.248888 0.000000 0.716560 2 0 2 0 -5.011667 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -66655,19 +67535,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7880020690 A.U. + Dipole moment 0.7880020691 A.U. DMX -0.1436687208 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7747945272 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7747945273 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7880020690 A.U. + Total dipole 0.7880020691 A.U. - Dipole moment 2.0029166148 Debye(s) + Dipole moment 2.0029166149 Debye(s) DMX -0.3651722238 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9693461384 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9693461385 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0029166148 DEBYE(S) + Total dipole 2.0029166149 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -66685,8 +67565,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -66700,7 +67580,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 37.6s + Forming initial guess at 72.3s Loading old vectors from job with title : @@ -66708,7 +67588,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 37.6s + Starting SCF solution at 72.3s @@ -66723,48 +67603,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7582982342 1.69D-01 6.99D-02 35.2 - 2 -75.7597818945 8.35D-03 3.49D-03 35.2 - 3 -75.7597887777 2.69D-05 1.04D-05 35.3 - 4 -75.7597887777 7.70D-08 5.37D-08 35.3 + 1 -75.7582982342 1.69D-01 6.99D-02 71.8 + 2 -75.7597818945 8.35D-03 3.49D-03 71.8 + 3 -75.7597887777 2.69D-05 1.04D-05 71.9 + 4 -75.7597887777 7.70D-08 5.37D-08 72.0 Final RHF results ------------------ - Total SCF energy = -75.759788777747 - One-electron energy = -126.801644504580 - Two-electron energy = 39.467292337553 - Nuclear repulsion energy = 11.574563389280 + Total SCF energy = -75.759788777715 + One-electron energy = -126.801644504750 + Two-electron energy = 39.467292337614 + Nuclear repulsion energy = 11.574563389421 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5297 - 2 -1.4815 - 3 -0.8080 - 4 -0.5968 - 5 -0.5175 - 6 0.2268 - 7 0.3347 - 8 1.0300 - 9 1.1134 - 10 1.1616 - 11 1.3247 - 12 1.4642 - 13 1.7236 - 14 1.9885 - 15 1.9950 + 1 -20.5297 + 2 -1.4815 + 3 -0.8080 + 4 -0.5968 + 5 -0.5175 + 6 0.2268 + 7 0.3347 + 8 1.0300 + 9 1.1134 + 10 1.1616 + 11 1.3247 + 12 1.4642 + 13 1.7236 + 14 1.9885 + 15 1.9950 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.481507D+00 - MO Center= 1.3D-01, -3.1D-14, -1.0D-01, r^2= 4.1D-01 + MO Center= 1.3D-01, -3.8D-14, -1.0D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467514 1 O s 6 0.303941 1 O s @@ -66772,7 +67652,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.152354 1 O pz Vector 3 Occ=2.000000D+00 E=-8.080264D-01 - MO Center= -1.8D-01, -1.1D-14, -4.7D-02, r^2= 6.0D-01 + MO Center= -1.8D-01, 1.2D-14, -4.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.529308 1 O px 18 0.265605 3 H s @@ -66780,7 +67660,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.197677 1 O s Vector 4 Occ=2.000000D+00 E=-5.968454D-01 - MO Center= -8.3D-03, 2.3D-14, 2.2D-01, r^2= 6.2D-01 + MO Center= -8.3D-03, 1.1D-13, 2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.568628 1 O pz 9 0.389348 1 O pz @@ -66788,13 +67668,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.166383 2 H s Vector 5 Occ=2.000000D+00 E=-5.174585D-01 - MO Center= 2.1D-02, 1.6D-13, 7.9D-02, r^2= 5.9D-01 + MO Center= 2.1D-02, 2.0D-13, 7.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645100 1 O py 8 0.505067 1 O py Vector 6 Occ=0.000000D+00 E= 2.267856D-01 - MO Center= -4.5D-01, 4.5D-14, -6.4D-01, r^2= 2.4D+00 + MO Center= -4.5D-01, -1.3D-13, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.652063 1 O s 17 -1.300816 2 H s @@ -66802,7 +67682,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.236235 1 O px 5 -0.157548 1 O pz Vector 7 Occ=0.000000D+00 E= 3.346868D-01 - MO Center= 4.3D-01, 1.9D-14, -6.0D-01, r^2= 2.7D+00 + MO Center= 4.3D-01, -5.4D-14, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.333767 3 H s 17 -1.299696 2 H s @@ -66810,7 +67690,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.252880 1 O px Vector 8 Occ=0.000000D+00 E= 1.029998D+00 - MO Center= -4.1D-01, 2.2D-14, 1.4D-01, r^2= 1.2D+00 + MO Center= -4.1D-01, 6.6D-15, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.081693 1 O px 16 0.898782 2 H s @@ -66820,7 +67700,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.181775 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.113382D+00 - MO Center= -1.3D-01, -1.3D-13, 2.6D-01, r^2= 1.4D+00 + MO Center= -1.3D-01, -2.0D-14, 2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.980183 1 O pz 6 0.751034 1 O s @@ -66830,13 +67710,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.253858 1 O dzz 12 0.214281 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.161592D+00 - MO Center= 9.8D-03, -6.5D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 9.8D-03, -8.7D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039352 1 O py 4 -0.958387 1 O py Vector 11 Occ=0.000000D+00 E= 1.324689D+00 - MO Center= -7.7D-02, 2.7D-14, 4.5D-02, r^2= 1.4D+00 + MO Center= -7.7D-02, -7.2D-15, 4.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.562861 1 O px 17 1.101489 2 H s @@ -66846,7 +67726,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.190913 1 O pz Vector 12 Occ=0.000000D+00 E= 1.464165D+00 - MO Center= 4.3D-02, 4.4D-14, -3.1D-01, r^2= 1.5D+00 + MO Center= 4.3D-02, 4.7D-14, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.485019 1 O s 2 -1.536205 1 O s @@ -66856,7 +67736,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.356798 2 H s 13 -0.285807 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.723648D+00 - MO Center= 3.5D-01, 4.5D-15, -1.3D-01, r^2= 7.5D-01 + MO Center= 3.5D-01, 2.5D-14, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.445989 1 O s 19 -1.241193 3 H s @@ -66866,14 +67746,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.345676 1 O pz 10 0.220575 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.988497D+00 - MO Center= 8.6D-03, -7.6D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 8.6D-03, -2.4D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999740 1 O dzz 10 -0.536028 1 O dxx 13 -0.432266 1 O dyy 6 -0.221372 1 O s Vector 15 Occ=0.000000D+00 E= 1.995019D+00 - MO Center= 6.8D-03, -1.5D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 6.8D-03, -1.0D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.669643 1 O dxy 14 -0.458047 1 O dyz @@ -66885,9 +67765,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.514780931358 0.000000000000 -0.799695355591 - 0.000000000000 4.476016202114 0.000000000000 - -0.799695355591 0.000000000000 2.961235270756 + 1.514780931655 0.000000000000 -0.799695355640 + 0.000000000000 4.476016202033 0.000000000000 + -0.799695355640 0.000000000000 2.961235270378 Mulliken analysis of the total density -------------------------------------- @@ -66903,14 +67783,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.138324 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.792580 0.000000 0.159349 2 2 0 0 -3.195288 0.000000 2.932219 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.264883 0.000000 0.750705 2 0 2 0 -5.076146 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -66928,19 +67808,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8045596433 A.U. - DMX -0.1383239445 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7925797790 DMZEFC 0.0000000000 + Dipole moment 0.8045596434 A.U. + DMX -0.1383239444 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7925797791 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8045596433 A.U. + Total dipole 0.8045596434 A.U. - Dipole moment 2.0450020889 Debye(s) + Dipole moment 2.0450020891 Debye(s) DMX -0.3515870547 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0145520809 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0145520811 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0450020889 DEBYE(S) + Total dipole 2.0450020891 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -66958,8 +67838,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -66973,7 +67853,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 37.7s + Forming initial guess at 72.6s Loading old vectors from job with title : @@ -66981,7 +67861,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 37.7s + Starting SCF solution at 72.6s @@ -66996,55 +67876,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8293417156 1.60D-01 6.79D-02 35.4 - 2 -75.8307181906 8.37D-03 3.52D-03 35.4 - 3 -75.8307253338 2.92D-05 1.20D-05 35.4 - 4 -75.8307253338 9.55D-08 6.31D-08 35.5 + 1 -75.8293417156 1.60D-01 6.79D-02 72.0 + 2 -75.8307181907 8.37D-03 3.52D-03 72.1 + 3 -75.8307253338 2.92D-05 1.20D-05 72.2 + 4 -75.8307253339 9.55D-08 6.31D-08 72.3 Final RHF results ------------------ - Total SCF energy = -75.830725333838 - One-electron energy = -126.001732564040 - Two-electron energy = 39.122427175359 - Nuclear repulsion energy = 11.048580054843 + Total SCF energy = -75.830725333869 + One-electron energy = -126.001732563507 + Two-electron energy = 39.122427175118 + Nuclear repulsion energy = 11.048580054521 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5342 - 2 -1.4545 - 3 -0.7870 - 4 -0.5897 - 5 -0.5131 - 6 0.2202 - 7 0.3304 - 8 1.0175 - 9 1.1129 - 10 1.1636 - 11 1.3084 - 12 1.4575 - 13 1.6676 - 14 1.9936 - 15 2.0003 + 1 -20.5342 + 2 -1.4545 + 3 -0.7870 + 4 -0.5897 + 5 -0.5131 + 6 0.2202 + 7 0.3304 + 8 1.0175 + 9 1.1129 + 10 1.1636 + 11 1.3084 + 12 1.4575 + 13 1.6676 + 14 1.9936 + 15 2.0003 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.454515D+00 - MO Center= 1.3D-01, -3.3D-14, -9.5D-02, r^2= 4.3D-01 + MO Center= 1.3D-01, -3.9D-14, -9.5D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469322 1 O s 6 0.330343 1 O s 18 0.243329 3 H s 1 -0.209219 1 O s Vector 3 Occ=2.000000D+00 E=-7.869683D-01 - MO Center= -1.7D-01, -1.0D-14, -4.6D-02, r^2= 6.3D-01 + MO Center= -1.7D-01, 1.4D-14, -4.6D-02, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.521622 1 O px 18 0.262179 3 H s @@ -67052,7 +67932,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.198640 1 O s Vector 4 Occ=2.000000D+00 E=-5.896577D-01 - MO Center= -1.8D-02, 1.8D-14, 2.0D-01, r^2= 6.5D-01 + MO Center= -1.8D-02, 1.1D-13, 2.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.562363 1 O pz 9 0.392518 1 O pz @@ -67060,13 +67940,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.164125 1 O s Vector 5 Occ=2.000000D+00 E=-5.131296D-01 - MO Center= 2.1D-02, 1.8D-13, 8.3D-02, r^2= 6.0D-01 + MO Center= 2.1D-02, 1.9D-13, 8.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643537 1 O py 8 0.506839 1 O py Vector 6 Occ=0.000000D+00 E= 2.202209D-01 - MO Center= -4.9D-01, 4.3D-14, -6.4D-01, r^2= 2.3D+00 + MO Center= -4.9D-01, -1.2D-13, -6.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.552656 1 O s 17 -1.286035 2 H s @@ -67074,7 +67954,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.247623 1 O px 5 -0.169777 1 O pz Vector 7 Occ=0.000000D+00 E= 3.304255D-01 - MO Center= 4.9D-01, 2.1D-14, -6.1D-01, r^2= 2.6D+00 + MO Center= 4.9D-01, -5.8D-14, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.248626 3 H s 17 -1.186120 2 H s @@ -67082,7 +67962,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.258381 1 O px Vector 8 Occ=0.000000D+00 E= 1.017483D+00 - MO Center= -4.6D-01, 2.8D-14, -3.0D-03, r^2= 1.2D+00 + MO Center= -4.6D-01, 5.9D-15, -3.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.010037 2 H s 7 0.887196 1 O px @@ -67092,23 +67972,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.221476 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.112878D+00 - MO Center= -1.9D-01, -1.7D-13, 3.4D-01, r^2= 1.3D+00 + MO Center= -1.9D-01, -2.5D-14, 3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.989970 1 O pz 6 0.838590 1 O s 2 -0.662245 1 O s 5 -0.600939 1 O pz 17 -0.542158 2 H s 16 0.536936 2 H s - 18 0.401701 3 H s 7 -0.399735 1 O px + 7 -0.399735 1 O px 18 0.401701 3 H s 13 -0.273347 1 O dyy 15 -0.269532 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.163625D+00 - MO Center= 1.1D-02, -4.4D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, -7.9D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038480 1 O py 4 -0.959605 1 O py Vector 11 Occ=0.000000D+00 E= 1.308421D+00 - MO Center= 5.6D-03, 2.6D-14, 1.0D-01, r^2= 1.3D+00 + MO Center= 5.6D-03, -1.5D-14, 1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.546619 1 O px 19 -0.989816 3 H s @@ -67118,7 +67998,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.170122 1 O pz Vector 12 Occ=0.000000D+00 E= 1.457505D+00 - MO Center= 1.6D-02, 4.9D-14, -3.2D-01, r^2= 1.5D+00 + MO Center= 1.6D-02, 5.0D-14, -3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.265408 1 O s 2 -1.494210 1 O s @@ -67128,24 +68008,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.363847 2 H s 13 -0.272760 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.667607D+00 - MO Center= 4.0D-01, 2.2D-15, -1.6D-01, r^2= 7.6D-01 + MO Center= 4.0D-01, 2.2D-14, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.443492 1 O s 19 -1.273172 3 H s 2 -0.811668 1 O s 18 0.693639 3 H s - 7 0.689127 1 O px 3 -0.685815 1 O px + 3 -0.685815 1 O px 7 0.689127 1 O px 12 -0.566052 1 O dxz 13 -0.450355 1 O dyy 5 0.362329 1 O pz 17 0.215325 2 H s Vector 14 Occ=0.000000D+00 E= 1.993572D+00 - MO Center= 8.5D-03, -7.4D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 8.5D-03, -2.5D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004023 1 O dzz 10 -0.550761 1 O dxx 13 -0.410366 1 O dyy 6 -0.245134 1 O s Vector 15 Occ=0.000000D+00 E= 2.000260D+00 - MO Center= 5.4D-03, -1.8D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 5.4D-03, -1.1D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.654246 1 O dxy 14 -0.511116 1 O dyz @@ -67157,9 +68037,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.647591269405 0.000000000000 -0.835094582663 - 0.000000000000 4.865295830875 0.000000000000 - -0.835094582663 0.000000000000 3.217704561470 + 1.647591269762 0.000000000000 -0.835094582740 + 0.000000000000 4.865295831152 0.000000000000 + -0.835094582740 0.000000000000 3.217704561389 Mulliken analysis of the total density -------------------------------------- @@ -67175,14 +68055,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.131813 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.809626 0.000000 0.123938 2 2 0 0 -3.158856 0.000000 3.186697 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.279568 0.000000 0.784850 2 0 2 0 -5.138657 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -67202,17 +68082,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8202860835 A.U. DMX -0.1318128247 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8096262335 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8096262336 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8202860835 A.U. - Dipole moment 2.0849750148 Debye(s) + Dipole moment 2.0849750149 Debye(s) DMX -0.3350373139 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0578801740 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0578801741 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0849750148 DEBYE(S) + Total dipole 2.0849750149 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -67230,8 +68110,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -67245,7 +68125,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 37.9s + Forming initial guess at 72.9s Loading old vectors from job with title : @@ -67253,7 +68133,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 37.9s + Starting SCF solution at 72.9s @@ -67268,55 +68148,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8809299606 1.51D-01 6.49D-02 35.5 - 2 -75.8821980886 8.34D-03 3.53D-03 35.5 - 3 -75.8822054737 3.14D-05 1.32D-05 35.6 - 4 -75.8822054737 2.51D-08 1.28D-08 35.6 + 1 -75.8809299606 1.51D-01 6.49D-02 72.3 + 2 -75.8821980885 8.34D-03 3.53D-03 72.4 + 3 -75.8822054736 3.14D-05 1.32D-05 72.5 + 4 -75.8822054737 2.51D-08 1.28D-08 72.6 Final RHF results ------------------ - Total SCF energy = -75.882205473733 - One-electron energy = -125.249574119140 - Two-electron energy = 38.797722133971 - Nuclear repulsion energy = 10.569646511435 + Total SCF energy = -75.882205473682 + One-electron energy = -125.249574119850 + Two-electron energy = 38.797722134270 + Nuclear repulsion energy = 10.569646511898 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5396 - 2 -1.4290 - 3 -0.7668 - 4 -0.5825 - 5 -0.5092 - 6 0.2130 - 7 0.3256 - 8 1.0025 - 9 1.1152 - 10 1.1652 - 11 1.2934 - 12 1.4513 - 13 1.6099 - 14 1.9997 - 15 2.0062 + 1 -20.5396 + 2 -1.4290 + 3 -0.7668 + 4 -0.5825 + 5 -0.5092 + 6 0.2130 + 7 0.3256 + 8 1.0025 + 9 1.1152 + 10 1.1652 + 11 1.2934 + 12 1.4513 + 13 1.6099 + 14 1.9997 + 15 2.0062 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.429004D+00 - MO Center= 1.3D-01, -3.4D-14, -8.8D-02, r^2= 4.4D-01 + MO Center= 1.3D-01, -4.0D-14, -8.8D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470722 1 O s 6 0.354887 1 O s 18 0.228617 3 H s 1 -0.208708 1 O s Vector 3 Occ=2.000000D+00 E=-7.668069D-01 - MO Center= -1.6D-01, -9.9D-15, -4.6D-02, r^2= 6.5D-01 + MO Center= -1.6D-01, 1.6D-14, -4.6D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514111 1 O px 7 0.264245 1 O px @@ -67324,7 +68204,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.199602 1 O s Vector 4 Occ=2.000000D+00 E=-5.824693D-01 - MO Center= -2.9D-02, 1.2D-14, 1.8D-01, r^2= 6.8D-01 + MO Center= -2.9D-02, 1.2D-13, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.555755 1 O pz 9 0.394612 1 O pz @@ -67332,13 +68212,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.161168 1 O s Vector 5 Occ=2.000000D+00 E=-5.092248D-01 - MO Center= 2.1D-02, 1.9D-13, 8.6D-02, r^2= 6.0D-01 + MO Center= 2.1D-02, 1.8D-13, 8.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642510 1 O py 8 0.508030 1 O py Vector 6 Occ=0.000000D+00 E= 2.129966D-01 - MO Center= -5.3D-01, 4.0D-14, -6.3D-01, r^2= 2.3D+00 + MO Center= -5.3D-01, -1.1D-13, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.455556 1 O s 17 -1.267064 2 H s @@ -67347,7 +68227,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.151237 1 O px Vector 7 Occ=0.000000D+00 E= 3.256302D-01 - MO Center= 5.5D-01, 2.3D-14, -6.1D-01, r^2= 2.5D+00 + MO Center= 5.5D-01, -6.1D-14, -6.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.167426 3 H s 17 -1.080540 2 H s @@ -67355,33 +68235,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.264023 1 O px Vector 8 Occ=0.000000D+00 E= 1.002479D+00 - MO Center= -5.3D-01, 3.2D-14, -1.2D-01, r^2= 1.2D+00 + MO Center= -5.3D-01, 5.6D-15, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.071300 2 H s 17 -0.700102 2 H s - 7 0.696831 1 O px 6 0.507904 1 O s + 16 1.071300 2 H s 7 0.696831 1 O px + 17 -0.700102 2 H s 6 0.507904 1 O s 18 -0.415970 3 H s 5 0.267503 1 O pz 9 -0.266816 1 O pz 12 0.243765 1 O dxz 19 -0.171401 3 H s Vector 9 Occ=0.000000D+00 E= 1.115151D+00 - MO Center= -2.3D-01, -2.2D-13, 4.0D-01, r^2= 1.3D+00 + MO Center= -2.3D-01, -3.1D-14, 4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.969115 1 O pz 6 0.948078 1 O s 2 -0.694928 1 O s 5 -0.614402 1 O pz - 17 -0.516644 2 H s 7 -0.514472 1 O px + 7 -0.514472 1 O px 17 -0.516644 2 H s 18 0.452397 3 H s 16 0.412204 2 H s 13 -0.281964 1 O dyy 15 -0.279901 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.165168D+00 - MO Center= 1.1D-02, -2.0D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, -6.8D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037883 1 O py 4 -0.960432 1 O py Vector 11 Occ=0.000000D+00 E= 1.293355D+00 - MO Center= 7.9D-02, 2.7D-14, 1.4D-01, r^2= 1.3D+00 + MO Center= 7.9D-02, -2.3D-14, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.500954 1 O px 19 -0.870814 3 H s @@ -67400,7 +68280,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.372244 2 H s 5 0.292134 1 O pz Vector 13 Occ=0.000000D+00 E= 1.609883D+00 - MO Center= 4.5D-01, 1.5D-15, -1.9D-01, r^2= 7.9D-01 + MO Center= 4.5D-01, 1.9D-14, -1.9D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.500837 1 O s 19 -1.326798 3 H s @@ -67410,14 +68290,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.369987 1 O pz 17 0.227845 2 H s Vector 14 Occ=0.000000D+00 E= 1.999701D+00 - MO Center= 8.4D-03, -7.3D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 8.4D-03, -2.5D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006456 1 O dzz 10 -0.560766 1 O dxx 13 -0.395263 1 O dyy 6 -0.252005 1 O s Vector 15 Occ=0.000000D+00 E= 2.006246D+00 - MO Center= 4.3D-03, -2.0D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 4.3D-03, -1.2D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.640806 1 O dxy 14 -0.552946 1 O dyz @@ -67429,9 +68309,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.786187449937 0.000000000000 -0.870493808248 - 0.000000000000 5.271402442625 0.000000000000 - -0.870493808248 0.000000000000 3.485214992688 + 1.786187449999 0.000000000000 -0.870493808263 + 0.000000000000 5.271402442232 0.000000000000 + -0.870493808263 0.000000000000 3.485214992233 Mulliken analysis of the total density -------------------------------------- @@ -67447,14 +68327,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.124262 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.825690 0.000000 0.088527 2 2 0 0 -3.118916 0.000000 3.452131 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.292742 0.000000 0.818994 2 0 2 0 -5.199291 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -67474,15 +68354,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8349878914 A.U. DMX -0.1242616478 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8256899064 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8256899065 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8349878914 A.U. Dipole moment 2.1223435655 Debye(s) DMX -0.3158439917 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0987102665 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0987102666 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1223435655 DEBYE(S) @@ -67502,8 +68382,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -67517,7 +68397,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 38.0s + Forming initial guess at 73.2s Loading old vectors from job with title : @@ -67525,7 +68405,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 38.0s + Starting SCF solution at 73.2s @@ -67540,55 +68420,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9171639400 1.42D-01 6.10D-02 35.6 - 2 -75.9183267473 8.27D-03 3.51D-03 35.7 - 3 -75.9183342725 3.48D-05 1.50D-05 35.7 - 4 -75.9183342726 2.73D-08 1.13D-08 35.7 + 1 -75.9171639400 1.42D-01 6.10D-02 72.6 + 2 -75.9183267473 8.27D-03 3.51D-03 72.7 + 3 -75.9183342725 3.48D-05 1.50D-05 72.8 + 4 -75.9183342726 2.73D-08 1.13D-08 72.9 Final RHF results ------------------ - Total SCF energy = -75.918334272618 - One-electron energy = -124.541477629646 - Two-electron energy = 38.491561537546 - Nuclear repulsion energy = 10.131581819483 + Total SCF energy = -75.918334272608 + One-electron energy = -124.541477629703 + Two-electron energy = 38.491561537565 + Nuclear repulsion energy = 10.131581819530 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5455 - 2 -1.4051 - 3 -0.7475 - 4 -0.5753 - 5 -0.5057 - 6 0.2052 - 7 0.3203 - 8 0.9871 - 9 1.1185 - 10 1.1663 - 11 1.2780 - 12 1.4454 - 13 1.5540 - 14 2.0065 - 15 2.0128 + 1 -20.5455 + 2 -1.4051 + 3 -0.7475 + 4 -0.5753 + 5 -0.5057 + 6 0.2052 + 7 0.3203 + 8 0.9871 + 9 1.1185 + 10 1.1663 + 11 1.2780 + 12 1.4454 + 13 1.5540 + 14 2.0065 + 15 2.0128 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.405099D+00 - MO Center= 1.3D-01, -3.6D-14, -7.9D-02, r^2= 4.5D-01 + MO Center= 1.3D-01, -4.1D-14, -7.9D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471945 1 O s 6 0.377467 1 O s 18 0.214814 3 H s 1 -0.208632 1 O s Vector 3 Occ=2.000000D+00 E=-7.475423D-01 - MO Center= -1.5D-01, -9.4D-15, -4.5D-02, r^2= 6.8D-01 + MO Center= -1.5D-01, 1.8D-14, -4.5D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.506718 1 O px 7 0.272579 1 O px @@ -67596,7 +68476,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.200483 1 O s Vector 4 Occ=2.000000D+00 E=-5.752715D-01 - MO Center= -4.1D-02, 6.3D-15, 1.6D-01, r^2= 7.1D-01 + MO Center= -4.1D-02, 1.2D-13, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.548783 1 O pz 9 0.395659 1 O pz @@ -67604,13 +68484,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.158194 1 O s Vector 5 Occ=2.000000D+00 E=-5.057374D-01 - MO Center= 2.1D-02, 2.1D-13, 8.9D-02, r^2= 6.0D-01 + MO Center= 2.1D-02, 1.6D-13, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641960 1 O py 8 0.508704 1 O py Vector 6 Occ=0.000000D+00 E= 2.051542D-01 - MO Center= -5.6D-01, 3.7D-14, -6.3D-01, r^2= 2.2D+00 + MO Center= -5.6D-01, -9.6D-14, -6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.361539 1 O s 17 -1.244145 2 H s @@ -67619,7 +68499,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.159688 1 O px Vector 7 Occ=0.000000D+00 E= 3.202743D-01 - MO Center= 5.9D-01, 2.5D-14, -6.2D-01, r^2= 2.4D+00 + MO Center= 5.9D-01, -6.4D-14, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.089210 3 H s 6 -1.002387 1 O s @@ -67627,7 +68507,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.269838 1 O px 9 0.151118 1 O pz Vector 8 Occ=0.000000D+00 E= 9.870540D-01 - MO Center= -6.0D-01, 3.3D-14, -2.2D-01, r^2= 1.3D+00 + MO Center= -6.0D-01, 4.8D-15, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.103749 2 H s 17 -0.838487 2 H s @@ -67637,23 +68517,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.172868 1 O s Vector 9 Occ=0.000000D+00 E= 1.118471D+00 - MO Center= -2.4D-01, -2.7D-13, 4.3D-01, r^2= 1.2D+00 + MO Center= -2.4D-01, -4.1D-14, 4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.071222 1 O s 9 0.933263 1 O pz 2 -0.728812 1 O s 5 -0.614831 1 O pz - 7 -0.561297 1 O px 18 0.481143 3 H s - 17 -0.480212 2 H s 16 0.320765 2 H s + 7 -0.561297 1 O px 17 -0.480212 2 H s + 18 0.481143 3 H s 16 0.320765 2 H s 13 -0.292336 1 O dyy 15 -0.288415 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.166300D+00 - MO Center= 1.2D-02, 1.2D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.2D-02, -4.8D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037536 1 O py 4 -0.960911 1 O py Vector 11 Occ=0.000000D+00 E= 1.277959D+00 - MO Center= 1.4D-01, 3.3D-14, 1.7D-01, r^2= 1.2D+00 + MO Center= 1.4D-01, -3.4D-14, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.422571 1 O px 6 0.908326 1 O s @@ -67663,7 +68543,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.163334 1 O dxx 12 0.151774 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.445411D+00 - MO Center= -5.1D-02, 5.1D-14, -3.2D-01, r^2= 1.3D+00 + MO Center= -5.1D-02, 5.0D-14, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.744535 1 O s 2 -1.363431 1 O s @@ -67673,7 +68553,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.381568 2 H s 5 0.326250 1 O pz Vector 13 Occ=0.000000D+00 E= 1.553972D+00 - MO Center= 5.0D-01, 3.2D-15, -2.1D-01, r^2= 8.4D-01 + MO Center= 5.0D-01, 1.8D-14, -2.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.658553 1 O s 19 -1.405999 3 H s @@ -67683,14 +68563,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.373343 1 O pz 9 -0.277785 1 O pz Vector 14 Occ=0.000000D+00 E= 2.006523D+00 - MO Center= 8.2D-03, -7.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 8.2D-03, -2.5D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007721 1 O dzz 10 -0.568083 1 O dxx 13 -0.384678 1 O dyy 6 -0.248170 1 O s Vector 15 Occ=0.000000D+00 E= 2.012807D+00 - MO Center= 3.5D-03, -2.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 3.5D-03, -1.3D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.629397 1 O dxy 14 -0.585869 1 O dyz @@ -67702,9 +68582,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.930569472956 0.000000000000 -0.905893032346 - 0.000000000000 5.694336037366 0.000000000000 - -0.905893032346 0.000000000000 3.763766564410 + 1.930569473072 0.000000000000 -0.905893032389 + 0.000000000000 5.694336037349 0.000000000000 + -0.905893032389 0.000000000000 3.763766564277 Mulliken analysis of the total density -------------------------------------- @@ -67720,14 +68600,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.115825 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.840552 0.000000 0.053116 2 2 0 0 -3.076121 0.000000 3.728520 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.304257 0.000000 0.853139 2 0 2 0 -5.258128 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -67745,19 +68625,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8484947438 A.U. + Dipole moment 0.8484947439 A.U. DMX -0.1158247705 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8405521714 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8484947438 A.U. + Total dipole 0.8484947439 A.U. - Dipole moment 2.1566748195 Debye(s) + Dipole moment 2.1566748196 Debye(s) DMX -0.2943994266 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1364866615 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1364866616 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1566748195 DEBYE(S) + Total dipole 2.1566748196 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -67775,8 +68655,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -67790,7 +68670,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 38.2s + Forming initial guess at 73.5s Loading old vectors from job with title : @@ -67798,7 +68678,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 38.2s + Starting SCF solution at 73.5s @@ -67813,55 +68693,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9412640138 1.33D-01 5.62D-02 35.8 - 2 -75.9423272579 8.21D-03 3.49D-03 35.8 - 3 -75.9423349283 3.90D-05 1.68D-05 35.8 - 4 -75.9423349285 3.31D-08 1.41D-08 35.9 + 1 -75.9412640138 1.33D-01 5.62D-02 72.9 + 2 -75.9423272579 8.21D-03 3.49D-03 73.0 + 3 -75.9423349283 3.90D-05 1.68D-05 73.1 + 4 -75.9423349285 3.31D-08 1.41D-08 73.2 Final RHF results ------------------ - Total SCF energy = -75.942334928453 - One-electron energy = -123.874003673376 - Two-electron energy = 38.202408370674 - Nuclear repulsion energy = 9.729260374249 + Total SCF energy = -75.942334928461 + One-electron energy = -123.874003672851 + Two-electron energy = 38.202408370445 + Nuclear repulsion energy = 9.729260373945 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5518 - 2 -1.3829 - 3 -0.7292 - 4 -0.5681 - 5 -0.5027 - 6 0.1968 - 7 0.3143 - 8 0.9724 - 9 1.1217 - 10 1.1671 - 11 1.2606 - 12 1.4392 - 13 1.5038 - 14 2.0137 - 15 2.0198 + 1 -20.5518 + 2 -1.3829 + 3 -0.7292 + 4 -0.5681 + 5 -0.5027 + 6 0.1968 + 7 0.3143 + 8 0.9724 + 9 1.1217 + 10 1.1671 + 11 1.2606 + 12 1.4392 + 13 1.5038 + 14 2.0137 + 15 2.0198 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.382870D+00 - MO Center= 1.2D-01, -3.7D-14, -7.0D-02, r^2= 4.6D-01 + MO Center= 1.2D-01, -4.2D-14, -7.0D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473169 1 O s 6 0.398061 1 O s 1 -0.208906 1 O s 18 0.201865 3 H s Vector 3 Occ=2.000000D+00 E=-7.291694D-01 - MO Center= -1.3D-01, -8.9D-15, -4.4D-02, r^2= 7.1D-01 + MO Center= -1.3D-01, 2.1D-14, -4.4D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499402 1 O px 7 0.279604 1 O px @@ -67869,7 +68749,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.193422 2 H s Vector 4 Occ=2.000000D+00 E=-5.680632D-01 - MO Center= -5.6D-02, 6.4D-16, 1.4D-01, r^2= 7.4D-01 + MO Center= -5.6D-02, 1.3D-13, 1.4D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.541440 1 O pz 9 0.395714 1 O pz @@ -67877,13 +68757,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.155125 1 O s Vector 5 Occ=2.000000D+00 E=-5.026634D-01 - MO Center= 2.1D-02, 2.2D-13, 9.3D-02, r^2= 6.0D-01 + MO Center= 2.1D-02, 1.5D-13, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641835 1 O py 8 0.508917 1 O py Vector 6 Occ=0.000000D+00 E= 1.967538D-01 - MO Center= -5.9D-01, 3.3D-14, -6.2D-01, r^2= 2.2D+00 + MO Center= -5.9D-01, -8.5D-14, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.271259 1 O s 17 -1.217762 2 H s @@ -67892,7 +68772,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.167504 1 O px Vector 7 Occ=0.000000D+00 E= 3.143299D-01 - MO Center= 6.4D-01, 2.7D-14, -6.2D-01, r^2= 2.4D+00 + MO Center= 6.4D-01, -6.6D-14, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.013307 3 H s 6 -0.982048 1 O s @@ -67900,7 +68780,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.275851 1 O px 9 0.169744 1 O pz Vector 8 Occ=0.000000D+00 E= 9.724428D-01 - MO Center= -6.7D-01, 3.3D-14, -3.0D-01, r^2= 1.3D+00 + MO Center= -6.7D-01, 4.8D-15, -3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.121562 2 H s 17 -0.945940 2 H s @@ -67910,7 +68790,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.186135 1 O pz Vector 9 Occ=0.000000D+00 E= 1.121702D+00 - MO Center= -2.5D-01, -3.3D-13, 4.5D-01, r^2= 1.2D+00 + MO Center= -2.5D-01, -4.9D-14, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.197991 1 O s 9 0.890492 1 O pz @@ -67920,23 +68800,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.296386 1 O dzz 16 0.254052 2 H s Vector 10 Occ=0.000000D+00 E= 1.167090D+00 - MO Center= 1.3D-02, 4.4D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-02, -2.6D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037415 1 O py 4 -0.961081 1 O py Vector 11 Occ=0.000000D+00 E= 1.260605D+00 - MO Center= 2.1D-01, 4.9D-14, 1.8D-01, r^2= 1.1D+00 + MO Center= 2.1D-01, -5.1D-14, 1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.303645 1 O px 6 0.933030 1 O s - 18 -0.823241 3 H s 17 0.560528 2 H s - 5 -0.559564 1 O pz 19 -0.535141 3 H s + 18 -0.823241 3 H s 5 -0.559564 1 O pz + 17 0.560528 2 H s 19 -0.535141 3 H s 3 -0.465508 1 O px 12 0.196217 1 O dxz 10 -0.181324 1 O dxx 16 -0.170838 2 H s Vector 12 Occ=0.000000D+00 E= 1.439152D+00 - MO Center= -1.0D-01, 4.4D-14, -3.0D-01, r^2= 1.2D+00 + MO Center= -1.0D-01, 4.7D-14, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.344777 1 O s 2 -1.232856 1 O s @@ -67946,7 +68826,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.389709 2 H s 15 -0.354588 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.503837D+00 - MO Center= 5.5D-01, 1.2D-14, -2.3D-01, r^2= 9.4D-01 + MO Center= 5.5D-01, 2.0D-14, -2.3D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.014017 1 O s 19 -1.517440 3 H s @@ -67956,14 +68836,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.361225 1 O dyy 12 -0.307316 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.013744D+00 - MO Center= 7.9D-03, -7.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 7.9D-03, -2.5D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008168 1 O dzz 10 -0.574002 1 O dxx 13 -0.376988 1 O dyy 6 -0.237827 1 O s Vector 15 Occ=0.000000D+00 E= 2.019765D+00 - MO Center= 3.0D-03, -2.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 3.0D-03, -1.4D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.619899 1 O dxy 14 -0.611759 1 O dyz @@ -67975,9 +68855,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.080737338460 0.000000000000 -0.941292254958 - 0.000000000000 6.134096615097 0.000000000000 - -0.941292254958 0.000000000000 4.053359276636 + 2.080737338636 0.000000000000 -0.941292255029 + 0.000000000000 6.134096615486 0.000000000000 + -0.941292255029 0.000000000000 4.053359276850 Mulliken analysis of the total density -------------------------------------- @@ -67993,14 +68873,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.106661 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.854034 0.000000 0.017705 2 2 0 0 -3.031122 0.000000 4.015864 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.314000 0.000000 0.887284 2 0 2 0 -5.315245 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -68018,19 +68898,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8606688964 A.U. - DMX -0.1066611194 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 0.8606688965 A.U. + DMX -0.1066611193 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8540341650 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8606688964 A.U. + Total dipole 0.8606688965 A.U. - Dipole moment 2.1876186628 Debye(s) - DMX -0.2711075726 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1707547300 DMZEFC 0.0000000000 + Dipole moment 2.1876186629 Debye(s) + DMX -0.2711075725 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1707547301 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1876186628 DEBYE(S) + Total dipole 2.1876186629 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -68048,8 +68928,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -68063,7 +68943,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 38.3s + Forming initial guess at 73.8s Loading old vectors from job with title : @@ -68071,7 +68951,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 38.3s + Starting SCF solution at 73.8s @@ -68086,55 +68966,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9557755968 1.24D-01 4.98D-02 35.9 - 2 -75.9567465570 8.09D-03 3.46D-03 36.0 - 3 -75.9567543487 4.20D-05 1.80D-05 36.0 - 4 -75.9567543489 3.97D-08 1.45D-08 36.0 + 1 -75.9557755968 1.24D-01 4.98D-02 73.3 + 2 -75.9567465570 8.09D-03 3.46D-03 73.3 + 3 -75.9567543487 4.20D-05 1.80D-05 73.4 + 4 -75.9567543488 3.97D-08 1.45D-08 73.5 Final RHF results ------------------ - Total SCF energy = -75.956754348851 - One-electron energy = -123.243980841785 - Two-electron energy = 37.928833410136 - Nuclear repulsion energy = 9.358393082797 + Total SCF energy = -75.956754348838 + One-electron energy = -123.243980842310 + Two-electron energy = 37.928833410366 + Nuclear repulsion energy = 9.358393083106 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5583 - 2 -1.3623 - 3 -0.7117 - 4 -0.5608 - 5 -0.5000 - 6 0.1879 - 7 0.3078 - 8 0.9593 - 9 1.1241 - 10 1.1676 - 11 1.2398 - 12 1.4301 - 13 1.4648 - 14 2.0211 - 15 2.0269 + 1 -20.5583 + 2 -1.3623 + 3 -0.7117 + 4 -0.5608 + 5 -0.5000 + 6 0.1879 + 7 0.3078 + 8 0.9593 + 9 1.1241 + 10 1.1676 + 11 1.2398 + 12 1.4301 + 13 1.4648 + 14 2.0211 + 15 2.0269 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.362339D+00 - MO Center= 1.2D-01, -3.9D-14, -6.1D-02, r^2= 4.8D-01 + MO Center= 1.2D-01, -4.2D-14, -6.1D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474519 1 O s 6 0.416706 1 O s 1 -0.209461 1 O s 18 0.189692 3 H s Vector 3 Occ=2.000000D+00 E=-7.116777D-01 - MO Center= -1.1D-01, -8.5D-15, -4.3D-02, r^2= 7.4D-01 + MO Center= -1.1D-01, 2.4D-14, -4.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.492131 1 O px 7 0.285429 1 O px @@ -68142,7 +69022,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.184466 2 H s 5 -0.161090 1 O pz Vector 4 Occ=2.000000D+00 E=-5.608478D-01 - MO Center= -7.2D-02, -5.1D-15, 1.2D-01, r^2= 7.7D-01 + MO Center= -7.2D-02, 1.3D-13, 1.2D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.533731 1 O pz 9 0.394845 1 O pz @@ -68150,22 +69030,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.151907 1 O s 17 -0.151425 2 H s Vector 5 Occ=2.000000D+00 E=-4.999982D-01 - MO Center= 2.1D-02, 2.4D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= 2.1D-02, 1.4D-13, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642084 1 O py 8 0.508725 1 O py Vector 6 Occ=0.000000D+00 E= 1.878702D-01 - MO Center= -6.1D-01, 3.0D-14, -6.1D-01, r^2= 2.1D+00 + MO Center= -6.1D-01, -7.4D-14, -6.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.188559 2 H s 6 -1.185214 1 O s + 6 -1.185214 1 O s 17 1.188559 2 H s 19 0.618559 3 H s 9 0.456978 1 O pz 7 0.278203 1 O px 5 0.216835 1 O pz 3 0.174594 1 O px Vector 7 Occ=0.000000D+00 E= 3.077701D-01 - MO Center= 6.7D-01, 2.8D-14, -6.2D-01, r^2= 2.3D+00 + MO Center= 6.7D-01, -6.7D-14, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.939260 3 H s 6 -0.957157 1 O s @@ -68173,7 +69053,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.282076 1 O px 9 0.186589 1 O pz Vector 8 Occ=0.000000D+00 E= 9.592951D-01 - MO Center= -7.4D-01, 3.3D-14, -3.7D-01, r^2= 1.3D+00 + MO Center= -7.4D-01, 4.3D-15, -3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.132106 2 H s 17 -1.030600 2 H s @@ -68183,7 +69063,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.172335 1 O pz Vector 9 Occ=0.000000D+00 E= 1.124108D+00 - MO Center= -2.5D-01, -3.9D-13, 4.6D-01, r^2= 1.2D+00 + MO Center= -2.5D-01, -6.3D-14, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.318039 1 O s 9 0.843557 1 O pz @@ -68193,13 +69073,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.303671 1 O dzz 10 -0.234591 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167596D+00 - MO Center= 1.3D-02, 5.1D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-02, 2.2D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037496 1 O py 4 -0.960980 1 O py Vector 11 Occ=0.000000D+00 E= 1.239765D+00 - MO Center= 2.8D-01, 8.1D-14, 1.7D-01, r^2= 1.0D+00 + MO Center= 2.8D-01, -8.7D-14, 1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.136804 1 O px 6 0.924128 1 O s @@ -68209,7 +69089,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.198670 1 O dxx 2 -0.175946 1 O s Vector 12 Occ=0.000000D+00 E= 1.430104D+00 - MO Center= -1.4D-01, 2.1D-14, -2.1D-01, r^2= 1.1D+00 + MO Center= -1.4D-01, 2.8D-14, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.462481 1 O s 2 -0.899224 1 O s @@ -68219,7 +69099,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.375641 2 H s 5 0.279619 1 O pz Vector 13 Occ=0.000000D+00 E= 1.464836D+00 - MO Center= 5.6D-01, 3.9D-14, -2.9D-01, r^2= 1.1D+00 + MO Center= 5.6D-01, 3.7D-14, -2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.794979 1 O s 19 -1.639752 3 H s @@ -68229,14 +69109,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.337914 3 H s 10 -0.316582 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.021126D+00 - MO Center= 7.7D-03, -6.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 7.7D-03, -2.4D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007992 1 O dzz 10 -0.579333 1 O dxx 13 -0.371041 1 O dyy 6 -0.223788 1 O s Vector 15 Occ=0.000000D+00 E= 2.026942D+00 - MO Center= 2.7D-03, -2.5D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 2.7D-03, -1.4D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.612113 1 O dxy 14 -0.632083 1 O dyz @@ -68248,9 +69128,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.236691046451 0.000000000000 -0.976691476083 - 0.000000000000 6.590684175817 0.000000000000 - -0.976691476083 0.000000000000 4.353993129366 + 2.236691046284 0.000000000000 -0.976691476091 + 0.000000000000 6.590684175456 0.000000000000 + -0.976691476091 0.000000000000 4.353993129172 Mulliken analysis of the total density -------------------------------------- @@ -68266,14 +69146,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.096923 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.866003 0.000000 -0.017705 2 2 0 0 -2.984526 0.000000 4.314164 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.321882 0.000000 0.921429 2 0 2 0 -5.370709 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -68293,15 +69173,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8714099683 A.U. DMX -0.0969229256 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8660030481 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8714099683 A.U. Dipole moment 2.2149199506 Debye(s) - DMX -0.2463553659 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2011768265 DMZEFC 0.0000000000 + DMX -0.2463553660 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2011768264 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2149199506 DEBYE(S) @@ -68321,8 +69201,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -68336,7 +69216,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 38.5s + Forming initial guess at 74.1s Loading old vectors from job with title : @@ -68344,7 +69224,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 38.5s + Starting SCF solution at 74.1s @@ -68359,55 +69239,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9627206581 1.16D-01 3.75D-02 36.1 - 2 -75.9636071057 7.95D-03 3.39D-03 36.1 - 3 -75.9636149661 4.55D-05 1.94D-05 36.1 - 4 -75.9636149663 4.55D-08 1.66D-08 36.2 + 1 -75.9627206581 1.16D-01 3.75D-02 73.5 + 2 -75.9636071057 7.95D-03 3.39D-03 73.6 + 3 -75.9636149661 4.55D-05 1.94D-05 73.7 + 4 -75.9636149663 4.55D-08 1.66D-08 73.8 Final RHF results ------------------ - Total SCF energy = -75.963614966281 - One-electron energy = -122.648506334581 - Two-electron energy = 37.669530048769 - Nuclear repulsion energy = 9.015361319531 + Total SCF energy = -75.963614966276 + One-electron energy = -122.648506334565 + Two-electron energy = 37.669530048768 + Nuclear repulsion energy = 9.015361319520 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5648 - 2 -1.3435 - 3 -0.6951 - 4 -0.5536 - 5 -0.4977 - 6 0.1786 - 7 0.3006 - 8 0.9479 - 9 1.1251 - 10 1.1679 - 11 1.2148 - 12 1.4125 - 13 1.4445 - 14 2.0285 - 15 2.0342 + 1 -20.5648 + 2 -1.3435 + 3 -0.6951 + 4 -0.5536 + 5 -0.4977 + 6 0.1786 + 7 0.3006 + 8 0.9479 + 9 1.1251 + 10 1.1679 + 11 1.2148 + 12 1.4125 + 13 1.4445 + 14 2.0285 + 15 2.0342 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.343495D+00 - MO Center= 1.1D-01, -4.0D-14, -5.0D-02, r^2= 4.9D-01 + MO Center= 1.1D-01, -4.2D-14, -5.0D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476071 1 O s 6 0.433477 1 O s 1 -0.210234 1 O s 18 0.178210 3 H s Vector 3 Occ=2.000000D+00 E=-6.950507D-01 - MO Center= -9.4D-02, -8.0D-15, -4.3D-02, r^2= 7.7D-01 + MO Center= -9.4D-02, 2.7D-14, -4.3D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484883 1 O px 7 0.290162 1 O px @@ -68415,7 +69295,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.175365 2 H s 5 -0.172387 1 O pz Vector 4 Occ=2.000000D+00 E=-5.536326D-01 - MO Center= -8.9D-02, -1.1D-14, 9.4D-02, r^2= 8.1D-01 + MO Center= -8.9D-02, 1.3D-13, 9.4D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.525671 1 O pz 9 0.393130 1 O pz @@ -68423,13 +69303,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.165979 2 H s Vector 5 Occ=2.000000D+00 E=-4.977338D-01 - MO Center= 2.1D-02, 2.6D-13, 9.9D-02, r^2= 6.0D-01 + MO Center= 2.1D-02, 1.2D-13, 9.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642658 1 O py 8 0.508177 1 O py Vector 6 Occ=0.000000D+00 E= 1.785873D-01 - MO Center= -6.3D-01, 2.7D-14, -6.1D-01, r^2= 2.1D+00 + MO Center= -6.3D-01, -6.5D-14, -6.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.157253 2 H s 6 -1.103732 1 O s @@ -68438,7 +69318,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.180904 1 O px Vector 7 Occ=0.000000D+00 E= 3.005731D-01 - MO Center= 7.1D-01, 2.9D-14, -6.2D-01, r^2= 2.2D+00 + MO Center= 7.1D-01, -6.6D-14, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.866778 3 H s 6 -0.928097 1 O s @@ -68446,7 +69326,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.288508 1 O px 9 0.201562 1 O pz Vector 8 Occ=0.000000D+00 E= 9.479209D-01 - MO Center= -8.0D-01, 3.3D-14, -4.3D-01, r^2= 1.3D+00 + MO Center= -8.0D-01, 4.0D-15, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.139123 2 H s 17 -1.098157 2 H s @@ -68456,7 +69336,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.167282 1 O pz 3 0.161203 1 O px Vector 9 Occ=0.000000D+00 E= 1.125056D+00 - MO Center= -2.3D-01, -4.2D-13, 4.4D-01, r^2= 1.3D+00 + MO Center= -2.3D-01, -8.0D-14, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.416336 1 O s 2 -0.838536 1 O s @@ -68466,23 +69346,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.308518 1 O dzz 10 -0.235905 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167867D+00 - MO Center= 1.4D-02, -2.4D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.4D-02, 1.2D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037757 1 O py 4 -0.960644 1 O py Vector 11 Occ=0.000000D+00 E= 1.214796D+00 - MO Center= 3.5D-01, 1.8D-13, 1.4D-01, r^2= 9.6D-01 + MO Center= 3.5D-01, -1.6D-13, 1.4D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.960486 3 H s 7 -0.925077 1 O px 6 -0.915625 1 O s 5 0.600453 1 O pz 17 -0.283809 2 H s 12 -0.253225 1 O dxz - 10 0.216813 1 O dxx 3 0.216693 1 O px + 3 0.216693 1 O px 10 0.216813 1 O dxx 2 0.211761 1 O s Vector 12 Occ=0.000000D+00 E= 1.412508D+00 - MO Center= 3.0D-02, -1.5D-14, -6.4D-02, r^2= 1.1D+00 + MO Center= 3.0D-02, -2.2D-15, -6.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.085922 1 O px 3 -0.920354 1 O px @@ -68492,7 +69372,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.275810 2 H s 2 0.254938 1 O s Vector 13 Occ=0.000000D+00 E= 1.444458D+00 - MO Center= 3.6D-01, 7.8D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= 3.6D-01, 6.4D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.466214 1 O s 19 -1.483790 3 H s @@ -68502,14 +69382,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.342698 1 O px 13 -0.336243 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.028478D+00 - MO Center= 7.5D-03, -6.7D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 7.5D-03, -2.3D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007314 1 O dzz 10 -0.584590 1 O dxx 13 -0.366023 1 O dyy 6 -0.207917 1 O s Vector 15 Occ=0.000000D+00 E= 2.034178D+00 - MO Center= 2.5D-03, -2.6D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 2.5D-03, -1.5D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.605816 1 O dxy 14 -0.647984 1 O dyz @@ -68521,9 +69401,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.398430596928 0.000000000000 -1.012090695721 - 0.000000000000 7.064098719527 0.000000000000 - -1.012090695721 0.000000000000 4.665668122600 + 2.398430596813 0.000000000000 -1.012090695758 + 0.000000000000 7.064098719591 0.000000000000 + -1.012090695758 0.000000000000 4.665668122778 Mulliken analysis of the total density -------------------------------------- @@ -68539,14 +69419,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.086753 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.876373 0.000000 -0.053116 2 2 0 0 -2.936868 0.000000 4.623419 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.327839 0.000000 0.955573 2 0 2 0 -5.424576 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -68566,15 +69446,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8806559508 A.U. DMX -0.0867526813 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8763725669 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8806559508 A.U. Dipole moment 2.2384210717 Debye(s) DMX -0.2205049879 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2275337135 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2275337134 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2384210717 DEBYE(S) @@ -68594,8 +69474,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -68609,7 +69489,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 38.7s + Forming initial guess at 74.4s Loading old vectors from job with title : @@ -68617,7 +69497,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 38.7s + Starting SCF solution at 74.4s @@ -68632,55 +69512,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9637106872 1.09D-01 4.34D-02 36.2 - 2 -75.9645201925 7.82D-03 3.31D-03 36.2 - 3 -75.9645280858 4.98D-05 2.08D-05 36.3 - 4 -75.9645280860 5.39D-08 1.76D-08 36.3 + 1 -75.9637106872 1.09D-01 4.34D-02 73.8 + 2 -75.9645201925 7.82D-03 3.31D-03 73.9 + 3 -75.9645280858 4.98D-05 2.08D-05 74.0 + 4 -75.9645280860 5.39D-08 1.76D-08 74.1 Final RHF results ------------------ - Total SCF energy = -75.964528086040 - One-electron energy = -122.084935905284 - Two-electron energy = 37.423318535849 - Nuclear repulsion energy = 8.697089283395 + Total SCF energy = -75.964528086034 + One-electron energy = -122.084935904782 + Two-electron energy = 37.423318535639 + Nuclear repulsion energy = 8.697089283109 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5713 - 2 -1.3263 - 3 -0.6793 - 4 -0.5464 - 5 -0.4959 - 6 0.1690 - 7 0.2927 - 8 0.9384 - 9 1.1235 - 10 1.1679 - 11 1.1872 - 12 1.3926 - 13 1.4363 - 14 2.0357 - 15 2.0413 + 1 -20.5713 + 2 -1.3263 + 3 -0.6793 + 4 -0.5464 + 5 -0.4959 + 6 0.1690 + 7 0.2927 + 8 0.9384 + 9 1.1235 + 10 1.1679 + 11 1.1872 + 12 1.3926 + 13 1.4363 + 14 2.0357 + 15 2.0413 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.326301D+00 - MO Center= 1.1D-01, -4.1D-14, -4.0D-02, r^2= 4.9D-01 + MO Center= 1.1D-01, -4.3D-14, -4.0D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477862 1 O s 6 0.448474 1 O s 1 -0.211172 1 O s 18 0.167345 3 H s Vector 3 Occ=2.000000D+00 E=-6.792653D-01 - MO Center= -7.3D-02, -7.5D-15, -4.3D-02, r^2= 7.9D-01 + MO Center= -7.3D-02, 3.1D-14, -4.3D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.477642 1 O px 7 0.293907 1 O px @@ -68688,7 +69568,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.183530 1 O pz 16 -0.166166 2 H s Vector 4 Occ=2.000000D+00 E=-5.464278D-01 - MO Center= -1.1D-01, -1.8D-14, 7.1D-02, r^2= 8.4D-01 + MO Center= -1.1D-01, 1.3D-13, 7.1D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.517291 1 O pz 9 0.390646 1 O pz @@ -68696,13 +69576,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.180772 2 H s Vector 5 Occ=2.000000D+00 E=-4.958585D-01 - MO Center= 2.1D-02, 2.7D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 2.1D-02, 1.1D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643512 1 O py 8 0.507322 1 O py Vector 6 Occ=0.000000D+00 E= 1.689935D-01 - MO Center= -6.5D-01, 2.3D-14, -6.0D-01, r^2= 2.1D+00 + MO Center= -6.5D-01, -5.7D-14, -6.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.124567 2 H s 6 -1.026981 1 O s @@ -68711,7 +69591,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.186414 1 O px Vector 7 Occ=0.000000D+00 E= 2.927260D-01 - MO Center= 7.3D-01, 2.9D-14, -6.2D-01, r^2= 2.2D+00 + MO Center= 7.3D-01, -6.5D-14, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.795700 3 H s 6 -0.895412 1 O s @@ -68719,7 +69599,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.295118 1 O px 9 0.214614 1 O pz Vector 8 Occ=0.000000D+00 E= 9.384365D-01 - MO Center= -8.7D-01, 3.2D-14, -4.9D-01, r^2= 1.3D+00 + MO Center= -8.7D-01, 4.0D-15, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.152510 2 H s 16 -1.144574 2 H s @@ -68729,7 +69609,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.167615 1 O pz Vector 9 Occ=0.000000D+00 E= 1.123504D+00 - MO Center= -1.9D-01, -3.9D-13, 3.7D-01, r^2= 1.4D+00 + MO Center= -1.9D-01, -9.9D-14, 3.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.455385 1 O s 2 -0.854441 1 O s @@ -68739,13 +69619,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.319699 3 H s 15 -0.304474 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.167946D+00 - MO Center= 1.4D-02, -6.0D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.4D-02, 4.6D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038173 1 O py 4 -0.960107 1 O py Vector 11 Occ=0.000000D+00 E= 1.187156D+00 - MO Center= 4.0D-01, 7.0D-13, 1.5D-01, r^2= 9.2D-01 + MO Center= 4.0D-01, -4.9D-13, 1.5D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.992225 1 O s 18 -0.945220 3 H s @@ -68754,7 +69634,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.244186 1 O dxx 9 0.232762 1 O pz Vector 12 Occ=0.000000D+00 E= 1.392551D+00 - MO Center= 1.5D-01, -1.9D-14, 1.8D-02, r^2= 1.2D+00 + MO Center= 1.5D-01, -4.4D-15, 1.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.301568 1 O px 3 -0.994202 1 O px @@ -68763,7 +69643,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.190483 1 O pz Vector 13 Occ=0.000000D+00 E= 1.436289D+00 - MO Center= 1.8D-01, 8.6D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= 1.8D-01, 6.7D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.388030 1 O s 2 -1.388937 1 O s @@ -68773,14 +69653,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.353716 2 H s 13 -0.293367 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.035652D+00 - MO Center= 7.3D-03, -6.5D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 7.3D-03, -2.3D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006213 1 O dzz 10 -0.590094 1 O dxx 13 -0.361347 1 O dyy 6 -0.191427 1 O s Vector 15 Occ=0.000000D+00 E= 2.041331D+00 - MO Center= 2.5D-03, -2.7D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 2.5D-03, -1.5D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.600795 1 O dxy 14 -0.660352 1 O dyz @@ -68792,9 +69672,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.565955989891 0.000000000000 -1.047489913872 - 0.000000000000 7.554340246228 0.000000000000 - -1.047489913872 0.000000000000 4.988384256337 + 2.565955989833 0.000000000000 -1.047489913937 + 0.000000000000 7.554340246747 0.000000000000 + -1.047489913937 0.000000000000 4.988384256914 Mulliken analysis of the total density -------------------------------------- @@ -68810,14 +69690,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.076284 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.885101 0.000000 -0.088527 2 2 0 0 -2.888595 0.000000 4.943629 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.331838 0.000000 0.989718 2 0 2 0 -5.476887 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -68837,17 +69717,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8883825031 A.U. DMX -0.0762844151 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8851012145 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8883825031 A.U. - Dipole moment 2.2580601572 Debye(s) + Dipole moment 2.2580601571 Debye(s) DMX -0.1938971081 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2497198903 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2580601572 DEBYE(S) + Total dipole 2.2580601571 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -68865,8 +69745,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -68880,7 +69760,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 38.8s + Forming initial guess at 74.7s Loading old vectors from job with title : @@ -68888,7 +69768,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 38.8s + Starting SCF solution at 74.7s @@ -68903,55 +69783,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9600324092 1.02D-01 4.22D-02 36.4 - 2 -75.9607720442 7.64D-03 3.21D-03 36.4 - 3 -75.9607799090 5.39D-05 2.18D-05 36.4 - 4 -75.9607799092 6.02D-08 2.05D-08 36.5 + 1 -75.9600324092 1.02D-01 4.22D-02 74.1 + 2 -75.9607720442 7.64D-03 3.21D-03 74.2 + 3 -75.9607799090 5.39D-05 2.18D-05 74.3 + 4 -75.9607799092 6.02D-08 2.05D-08 74.4 Final RHF results ------------------ - Total SCF energy = -75.960779909249 - One-electron energy = -121.550867909526 - Two-electron energy = 37.189143290540 - Nuclear repulsion energy = 8.400944709737 + Total SCF energy = -75.960779909250 + One-electron energy = -121.550867909920 + Two-electron energy = 37.189143290728 + Nuclear repulsion energy = 8.400944709943 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5777 - 2 -1.3107 - 3 -0.6643 - 4 -0.5392 - 5 -0.4944 - 6 0.1592 - 7 0.2842 - 8 0.9308 - 9 1.1165 - 10 1.1616 - 11 1.1679 - 12 1.3776 - 13 1.4310 - 14 2.0425 - 15 2.0483 + 1 -20.5777 + 2 -1.3107 + 3 -0.6643 + 4 -0.5392 + 5 -0.4944 + 6 0.1592 + 7 0.2842 + 8 0.9308 + 9 1.1165 + 10 1.1616 + 11 1.1679 + 12 1.3776 + 13 1.4310 + 14 2.0425 + 15 2.0483 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.310696D+00 - MO Center= 1.0D-01, -4.4D-14, -2.9D-02, r^2= 5.0D-01 + MO Center= 1.0D-01, -4.2D-14, -2.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479903 1 O s 6 0.461806 1 O s 1 -0.212229 1 O s 18 0.157034 3 H s Vector 3 Occ=2.000000D+00 E=-6.642920D-01 - MO Center= -4.9D-02, -7.3D-15, -4.4D-02, r^2= 8.2D-01 + MO Center= -4.9D-02, 3.5D-14, -4.4D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.470403 1 O px 7 0.296762 1 O px @@ -68959,7 +69839,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.194422 1 O pz 16 -0.156927 2 H s Vector 4 Occ=2.000000D+00 E=-5.392460D-01 - MO Center= -1.3D-01, -2.2D-14, 4.7D-02, r^2= 8.8D-01 + MO Center= -1.3D-01, 1.4D-13, 4.7D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.508635 1 O pz 9 0.387479 1 O pz @@ -68967,13 +69847,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.195692 2 H s Vector 5 Occ=2.000000D+00 E=-4.943565D-01 - MO Center= 2.0D-02, 2.9D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= 2.0D-02, 9.4D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644604 1 O py 8 0.506204 1 O py Vector 6 Occ=0.000000D+00 E= 1.591770D-01 - MO Center= -6.6D-01, 2.0D-14, -5.9D-01, r^2= 2.0D+00 + MO Center= -6.6D-01, -4.9D-14, -5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.091180 2 H s 6 -0.954990 1 O s @@ -68982,7 +69862,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.191136 1 O px 16 0.153709 2 H s Vector 7 Occ=0.000000D+00 E= 2.842278D-01 - MO Center= 7.5D-01, 2.9D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= 7.5D-01, -6.4D-14, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.725970 3 H s 6 -0.859740 1 O s @@ -68990,7 +69870,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.301855 1 O px 9 0.225735 1 O pz Vector 8 Occ=0.000000D+00 E= 9.308446D-01 - MO Center= -9.3D-01, 3.2D-14, -5.4D-01, r^2= 1.2D+00 + MO Center= -9.3D-01, 4.1D-15, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.196350 2 H s 16 -1.149518 2 H s @@ -69000,7 +69880,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.171315 1 O pz 19 -0.155064 3 H s Vector 9 Occ=0.000000D+00 E= 1.116526D+00 - MO Center= -3.7D-02, -2.0D-13, 1.6D-01, r^2= 1.5D+00 + MO Center= -3.7D-02, -8.5D-14, 1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.313940 1 O s 18 0.915411 3 H s @@ -69010,23 +69890,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.283060 1 O pz 15 -0.267932 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.161645D+00 - MO Center= 3.5D-01, -4.0D-12, 2.9D-01, r^2= 9.6D-01 + MO Center= 3.5D-01, 1.5D-12, 2.9D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.288309 1 O s 18 -0.773713 3 H s 5 -0.726137 1 O pz 2 -0.517340 1 O s 9 0.398810 1 O pz 7 0.389194 1 O px - 10 -0.294530 1 O dxx 15 -0.215788 1 O dzz - 12 0.215274 1 O dxz + 10 -0.294530 1 O dxx 12 0.215274 1 O dxz + 15 -0.215788 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.167868D+00 - MO Center= 1.4D-02, 3.9D-12, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.4D-02, -1.5D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038722 1 O py 4 -0.959399 1 O py Vector 12 Occ=0.000000D+00 E= 1.377631D+00 - MO Center= 1.7D-01, -1.5D-14, 8.0D-02, r^2= 1.3D+00 + MO Center= 1.7D-01, -5.3D-15, 8.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.387457 1 O px 3 -1.006400 1 O px @@ -69035,7 +69915,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.171324 1 O s 16 0.169981 2 H s Vector 13 Occ=0.000000D+00 E= 1.431029D+00 - MO Center= 1.1D-01, 8.4D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= 1.1D-01, 6.7D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.196697 1 O s 2 -1.326869 1 O s @@ -69045,14 +69925,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.284516 1 O px 17 -0.275466 2 H s Vector 14 Occ=0.000000D+00 E= 2.042536D+00 - MO Center= 7.1D-03, -6.3D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 7.1D-03, -2.2D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004742 1 O dzz 10 -0.596056 1 O dxx 13 -0.356581 1 O dyy 6 -0.175094 1 O s Vector 15 Occ=0.000000D+00 E= 2.048284D+00 - MO Center= 2.6D-03, -2.8D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 2.6D-03, -1.5D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.596850 1 O dxy 14 -0.669888 1 O dyz @@ -69064,9 +69944,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.739267225339 0.000000000000 -1.082889130537 - 0.000000000000 8.061408755918 0.000000000000 - -1.082889130537 0.000000000000 5.322141530578 + 2.739267224892 0.000000000000 -1.082889130539 + 0.000000000000 8.061408755606 0.000000000000 + -1.082889130539 0.000000000000 5.322141530714 Mulliken analysis of the total density -------------------------------------- @@ -69082,14 +69962,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.065646 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.892189 0.000000 -0.123938 2 2 0 0 -2.840069 0.000000 5.274795 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.333881 0.000000 1.023863 2 0 2 0 -5.527671 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -69107,19 +69987,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8946010870 A.U. + Dipole moment 0.8946010869 A.U. DMX -0.0656462254 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8921892613 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8921892612 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8946010870 A.U. + Total dipole 0.8946010869 A.U. - Dipole moment 2.2738663402 Debye(s) - DMX -0.1668573227 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2677360443 DMZEFC 0.0000000000 + Dipole moment 2.2738663401 Debye(s) + DMX -0.1668573228 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2677360442 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2738663402 DEBYE(S) + Total dipole 2.2738663401 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -69137,8 +70017,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -69152,7 +70032,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 39.0s + Forming initial guess at 75.0s Loading old vectors from job with title : @@ -69160,7 +70040,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 39.0s + Starting SCF solution at 75.0s @@ -69175,55 +70055,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9527140724 9.55D-02 3.87D-02 36.5 - 2 -75.9533902353 7.45D-03 3.08D-03 36.5 - 3 -75.9533980204 1.32D-05 5.99D-06 36.6 - 4 -75.9533980204 4.19D-08 1.69D-08 36.6 + 1 -75.9527140724 9.55D-02 3.87D-02 74.4 + 2 -75.9533902353 7.45D-03 3.08D-03 74.5 + 3 -75.9533980204 1.32D-05 5.99D-06 74.6 + 4 -75.9533980204 4.19D-08 1.69D-08 74.7 Final RHF results ------------------ - Total SCF energy = -75.953398020440 - One-electron energy = -121.044124970148 - Two-electron energy = 36.966066148998 - Nuclear repulsion energy = 8.124660800711 + Total SCF energy = -75.953398020434 + One-electron energy = -121.044124970086 + Two-electron energy = 36.966066148988 + Nuclear repulsion energy = 8.124660800664 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5840 - 2 -1.2966 - 3 -0.6501 - 4 -0.5321 - 5 -0.4932 - 6 0.1492 - 7 0.2751 - 8 0.9251 - 9 1.0989 - 10 1.1457 - 11 1.1677 - 12 1.3677 - 13 1.4264 - 14 2.0490 - 15 2.0549 + 1 -20.5840 + 2 -1.2966 + 3 -0.6501 + 4 -0.5321 + 5 -0.4932 + 6 0.1492 + 7 0.2751 + 8 0.9251 + 9 1.0989 + 10 1.1457 + 11 1.1677 + 12 1.3677 + 13 1.4264 + 14 2.0490 + 15 2.0549 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.296608D+00 - MO Center= 9.8D-02, -4.7D-14, -1.8D-02, r^2= 5.1D-01 + MO Center= 9.8D-02, -4.1D-14, -1.8D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482182 1 O s 6 0.473587 1 O s 1 -0.213367 1 O s Vector 3 Occ=2.000000D+00 E=-6.500948D-01 - MO Center= -2.5D-02, -7.2D-15, -4.5D-02, r^2= 8.5D-01 + MO Center= -2.5D-02, 3.8D-14, -4.5D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.463170 1 O px 7 0.298822 1 O px @@ -69231,7 +70111,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.198571 1 O s Vector 4 Occ=2.000000D+00 E=-5.321023D-01 - MO Center= -1.5D-01, -2.8D-14, 2.4D-02, r^2= 9.2D-01 + MO Center= -1.5D-01, 1.4D-13, 2.4D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.499762 1 O pz 9 0.383714 1 O pz @@ -69239,13 +70119,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.203869 2 H s Vector 5 Occ=2.000000D+00 E=-4.932082D-01 - MO Center= 2.0D-02, 3.1D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 2.0D-02, 7.9D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645892 1 O py 8 0.504866 1 O py Vector 6 Occ=0.000000D+00 E= 1.492225D-01 - MO Center= -6.7D-01, 1.7D-14, -5.9D-01, r^2= 2.0D+00 + MO Center= -6.7D-01, -4.2D-14, -5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.057689 2 H s 6 -0.887684 1 O s @@ -69254,7 +70134,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.195105 1 O px 16 0.163097 2 H s Vector 7 Occ=0.000000D+00 E= 2.750930D-01 - MO Center= 7.6D-01, 2.9D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= 7.6D-01, -6.1D-14, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.657617 3 H s 6 -0.821763 1 O s @@ -69262,7 +70142,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.308650 1 O px 9 0.234959 1 O pz Vector 8 Occ=0.000000D+00 E= 9.250770D-01 - MO Center= -9.8D-01, 3.2D-14, -5.9D-01, r^2= 1.2D+00 + MO Center= -9.8D-01, 4.1D-15, -5.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.231540 2 H s 16 -1.154514 2 H s @@ -69272,7 +70152,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.157373 3 H s Vector 9 Occ=0.000000D+00 E= 1.098902D+00 - MO Center= 2.7D-01, -1.1D-14, -1.2D-01, r^2= 1.4D+00 + MO Center= 2.7D-01, -1.8D-14, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.129271 3 H s 6 0.917799 1 O s @@ -69282,7 +70162,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.211784 2 H s 15 -0.180319 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.145686D+00 - MO Center= 1.4D-01, -1.8D-12, 5.2D-01, r^2= 1.0D+00 + MO Center= 1.4D-01, 2.7D-13, 5.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.686220 1 O s 2 -0.787135 1 O s @@ -69292,13 +70172,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.150949 2 H s Vector 11 Occ=0.000000D+00 E= 1.167663D+00 - MO Center= 1.5D-02, 1.5D-12, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.5D-02, -3.9D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039383 1 O py 4 -0.958548 1 O py Vector 12 Occ=0.000000D+00 E= 1.367650D+00 - MO Center= 1.6D-01, -1.2D-14, 1.3D-01, r^2= 1.3D+00 + MO Center= 1.6D-01, -3.9D-15, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.420746 1 O px 3 -1.003770 1 O px @@ -69307,7 +70187,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.162746 2 H s Vector 13 Occ=0.000000D+00 E= 1.426389D+00 - MO Center= 7.3D-02, 8.3D-14, -4.0D-01, r^2= 1.2D+00 + MO Center= 7.3D-02, 6.7D-14, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.011975 1 O s 2 -1.269899 1 O s @@ -69317,14 +70197,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.260038 2 H s 18 -0.257553 3 H s Vector 14 Occ=0.000000D+00 E= 2.049045D+00 - MO Center= 6.9D-03, -6.1D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 6.9D-03, -2.1D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.002929 1 O dzz 10 -0.602621 1 O dxx 13 -0.351386 1 O dyy 6 -0.159398 1 O s Vector 15 Occ=0.000000D+00 E= 2.054943D+00 - MO Center= 2.8D-03, -2.9D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 2.8D-03, -1.6D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.593804 1 O dxy 14 -0.677153 1 O dyz @@ -69336,9 +70216,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.918364303274 0.000000000000 -1.118288345715 - 0.000000000000 8.585304248598 0.000000000000 - -1.118288345715 0.000000000000 5.666939945323 + 2.918364302877 0.000000000000 -1.118288345745 + 0.000000000000 8.585304248760 0.000000000000 + -1.118288345745 0.000000000000 5.666939945883 Mulliken analysis of the total density -------------------------------------- @@ -69354,14 +70234,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.054962 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.897675 0.000000 -0.159349 2 2 0 0 -2.791558 0.000000 5.616916 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.334013 0.000000 1.058007 2 0 2 0 -5.576945 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -69381,17 +70261,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8993560063 A.U. DMX -0.0549624446 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8976749722 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8993560063 A.U. - Dipole moment 2.2859522309 Debye(s) + Dipole moment 2.2859522308 Debye(s) DMX -0.1397016553 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2816794362 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2816794361 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2859522309 DEBYE(S) + Total dipole 2.2859522308 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -69409,8 +70289,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -69424,7 +70304,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 39.1s + Forming initial guess at 75.3s Loading old vectors from job with title : @@ -69432,7 +70312,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 39.1s + Starting SCF solution at 75.3s @@ -69447,55 +70327,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9425775747 8.96D-02 3.60D-02 36.7 - 2 -75.9431959359 7.24D-03 2.93D-03 36.7 - 3 -75.9432036295 1.38D-05 6.16D-06 36.7 - 4 -75.9432036295 5.47D-08 2.14D-08 36.8 + 1 -75.9425775747 8.96D-02 3.60D-02 74.7 + 2 -75.9431959359 7.24D-03 2.93D-03 74.7 + 3 -75.9432036294 1.38D-05 6.16D-06 74.9 + 4 -75.9432036294 5.47D-08 2.14D-08 74.9 Final RHF results ------------------ - Total SCF energy = -75.943203629466 - One-electron energy = -120.562735414653 - Two-electron energy = 36.753257555329 - Nuclear repulsion energy = 7.866274229858 + Total SCF energy = -75.943203629450 + One-electron energy = -120.562735414180 + Two-electron energy = 36.753257555141 + Nuclear repulsion energy = 7.866274229589 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5901 - 2 -1.2840 - 3 -0.6366 - 4 -0.5250 - 5 -0.4924 - 6 0.1392 - 7 0.2654 - 8 0.9210 - 9 1.0734 - 10 1.1383 - 11 1.1674 - 12 1.3612 - 13 1.4217 - 14 2.0551 - 15 2.0612 + 1 -20.5901 + 2 -1.2840 + 3 -0.6366 + 4 -0.5250 + 5 -0.4924 + 6 0.1392 + 7 0.2654 + 8 0.9210 + 9 1.0734 + 10 1.1383 + 11 1.1674 + 12 1.3612 + 13 1.4217 + 14 2.0551 + 15 2.0612 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.283953D+00 - MO Center= 9.3D-02, -4.9D-14, -6.8D-03, r^2= 5.1D-01 + MO Center= 9.3D-02, -4.0D-14, -6.8D-03, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.484676 1 O s 6 0.483933 1 O s 1 -0.214550 1 O s Vector 3 Occ=2.000000D+00 E=-6.366328D-01 - MO Center= 1.2D-03, -7.1D-15, -4.7D-02, r^2= 8.7D-01 + MO Center= 1.2D-03, 4.2D-14, -4.7D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.455959 1 O px 7 0.300177 1 O px @@ -69503,7 +70383,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.196322 1 O s Vector 4 Occ=2.000000D+00 E=-5.250136D-01 - MO Center= -1.7D-01, -3.5D-14, 2.4D-04, r^2= 9.5D-01 + MO Center= -1.7D-01, 1.4D-13, 2.4D-04, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.490748 1 O pz 9 0.379445 1 O pz @@ -69511,13 +70391,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.206901 2 H s 3 0.153832 1 O px Vector 5 Occ=2.000000D+00 E=-4.923907D-01 - MO Center= 2.0D-02, 3.3D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 2.0D-02, 6.0D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647341 1 O py 8 0.503348 1 O py Vector 6 Occ=0.000000D+00 E= 1.392079D-01 - MO Center= -6.8D-01, 1.4D-14, -5.8D-01, r^2= 2.0D+00 + MO Center= -6.8D-01, -3.6D-14, -5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.024594 2 H s 6 -0.824907 1 O s @@ -69526,7 +70406,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.198373 1 O px 16 0.171780 2 H s Vector 7 Occ=0.000000D+00 E= 2.653518D-01 - MO Center= 7.7D-01, 2.8D-14, -6.1D-01, r^2= 2.0D+00 + MO Center= 7.7D-01, -5.8D-14, -6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.590745 3 H s 6 -0.782166 1 O s @@ -69534,7 +70414,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.315423 1 O px 9 0.242354 1 O pz Vector 8 Occ=0.000000D+00 E= 9.210159D-01 - MO Center= -1.0D+00, 3.2D-14, -6.3D-01, r^2= 1.2D+00 + MO Center= -1.0D+00, 4.2D-15, -6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.259300 2 H s 16 -1.159784 2 H s @@ -69543,7 +70423,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.184384 1 O pz 3 -0.178632 1 O px Vector 9 Occ=0.000000D+00 E= 1.073389D+00 - MO Center= 4.9D-01, 1.6D-14, -2.6D-01, r^2= 1.2D+00 + MO Center= 4.9D-01, 1.7D-14, -2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.191831 3 H s 19 -0.787294 3 H s @@ -69552,7 +70432,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.212239 1 O pz 13 -0.212082 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.138260D+00 - MO Center= 9.6D-03, -1.6D-12, 6.0D-01, r^2= 1.0D+00 + MO Center= 9.6D-03, 8.9D-14, 6.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.891631 1 O s 2 -0.927311 1 O s @@ -69562,13 +70442,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.189041 3 H s Vector 11 Occ=0.000000D+00 E= 1.167359D+00 - MO Center= 1.5D-02, 1.2D-12, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.5D-02, -2.4D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040133 1 O py 4 -0.957581 1 O py Vector 12 Occ=0.000000D+00 E= 1.361226D+00 - MO Center= 1.4D-01, -1.0D-14, 1.7D-01, r^2= 1.3D+00 + MO Center= 1.4D-01, -3.2D-15, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.425906 1 O px 3 -0.996917 1 O px @@ -69577,7 +70457,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.167614 2 H s Vector 13 Occ=0.000000D+00 E= 1.421743D+00 - MO Center= 5.2D-02, 8.4D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 5.2D-02, 6.5D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.842480 1 O s 2 -1.218484 1 O s @@ -69587,14 +70467,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.271264 3 H s 17 -0.235858 2 H s Vector 14 Occ=0.000000D+00 E= 2.055125D+00 - MO Center= 6.7D-03, -6.0D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 6.7D-03, -2.1D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000783 1 O dzz 10 -0.609900 1 O dxx 13 -0.345490 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.061239D+00 - MO Center= 3.1D-03, -2.9D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 3.1D-03, -1.6D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.591500 1 O dxy 14 -0.682601 1 O dyz @@ -69602,13 +70482,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.103247223695 0.000000000000 -1.153687559406 - 0.000000000000 9.126026724267 0.000000000000 - -1.153687559406 0.000000000000 6.022779500572 + 3.103247223352 0.000000000000 -1.153687559464 + 0.000000000000 9.126026724934 0.000000000000 + -1.153687559464 0.000000000000 6.022779501581 Mulliken analysis of the total density -------------------------------------- @@ -69624,14 +70504,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.044355 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.901630 0.000000 -0.194759 2 2 0 0 -2.743251 0.000000 5.969993 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.332317 0.000000 1.092152 2 0 2 0 -5.624717 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -69647,21 +70527,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9027203142 A.U. DMX -0.0443545675 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9016299896 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9016299895 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9027203142 A.U. - Dipole moment 2.2945035133 Debye(s) + Dipole moment 2.2945035132 Debye(s) DMX -0.1127389174 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2917321635 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2917321634 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2945035133 DEBYE(S) + Total dipole 2.2945035132 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -69679,8 +70559,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -69694,7 +70574,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 39.3s + Forming initial guess at 75.5s Loading old vectors from job with title : @@ -69702,7 +70582,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 39.3s + Starting SCF solution at 75.5s @@ -69717,55 +70597,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9302799377 8.42D-02 3.47D-02 36.8 - 2 -75.9308456045 7.03D-03 2.77D-03 36.8 - 3 -75.9308531085 1.39D-05 5.91D-06 36.9 - 4 -75.9308531085 7.20D-08 2.95D-08 36.9 + 1 -75.9302799377 8.42D-02 3.47D-02 75.0 + 2 -75.9308456045 7.03D-03 2.77D-03 75.0 + 3 -75.9308531085 1.39D-05 5.91D-06 75.1 + 4 -75.9308531086 7.20D-08 2.95D-08 75.2 Final RHF results ------------------ - Total SCF energy = -75.930853108550 - One-electron energy = -120.104915047786 - Two-electron energy = 36.549986477689 - Nuclear repulsion energy = 7.624075461547 + Total SCF energy = -75.930853108554 + One-electron energy = -120.104915048082 + Two-electron energy = 36.549986477846 + Nuclear repulsion energy = 7.624075461683 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5961 - 2 -1.2726 - 3 -0.6239 - 4 -0.5180 - 5 -0.4919 - 6 0.1292 - 7 0.2551 - 8 0.9185 - 9 1.0468 - 10 1.1336 - 11 1.1670 - 12 1.3572 - 13 1.4168 - 14 2.0607 - 15 2.0671 + 1 -20.5961 + 2 -1.2726 + 3 -0.6239 + 4 -0.5180 + 5 -0.4919 + 6 0.1292 + 7 0.2551 + 8 0.9185 + 9 1.0468 + 10 1.1336 + 11 1.1670 + 12 1.3572 + 13 1.4168 + 14 2.0607 + 15 2.0671 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.272640D+00 - MO Center= 8.8D-02, -5.1D-14, 4.4D-03, r^2= 5.2D-01 + MO Center= 8.8D-02, -3.8D-14, 4.4D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.492958 1 O s 2 0.487354 1 O s 1 -0.215752 1 O s Vector 3 Occ=2.000000D+00 E=-6.238619D-01 - MO Center= 2.8D-02, -7.2D-15, -4.9D-02, r^2= 9.0D-01 + MO Center= 2.8D-02, 4.6D-14, -4.9D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.448795 1 O px 7 0.300918 1 O px @@ -69773,7 +70653,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.193421 1 O s 19 0.159352 3 H s Vector 4 Occ=2.000000D+00 E=-5.179977D-01 - MO Center= -2.0D-01, -4.5D-14, -2.3D-02, r^2= 9.9D-01 + MO Center= -2.0D-01, 1.5D-13, -2.3D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.481675 1 O pz 9 0.374769 1 O pz @@ -69781,13 +70661,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.209546 2 H s 3 0.162723 1 O px Vector 5 Occ=2.000000D+00 E=-4.918783D-01 - MO Center= 2.0D-02, 3.5D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.0D-02, 3.9D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648916 1 O py 8 0.501685 1 O py Vector 6 Occ=0.000000D+00 E= 1.292030D-01 - MO Center= -6.9D-01, 1.2D-14, -5.7D-01, r^2= 2.0D+00 + MO Center= -6.9D-01, -3.1D-14, -5.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.992294 2 H s 6 -0.766455 1 O s @@ -69796,7 +70676,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.201004 1 O px 16 0.179751 2 H s Vector 7 Occ=0.000000D+00 E= 2.550505D-01 - MO Center= 7.8D-01, 2.7D-14, -6.0D-01, r^2= 2.0D+00 + MO Center= 7.8D-01, -5.5D-14, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.525509 3 H s 6 -0.741607 1 O s @@ -69804,7 +70684,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.322086 1 O px 9 0.248020 1 O pz Vector 8 Occ=0.000000D+00 E= 9.185007D-01 - MO Center= -1.1D+00, 3.2D-14, -6.7D-01, r^2= 1.2D+00 + MO Center= -1.1D+00, 4.3D-15, -6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.280204 2 H s 16 -1.165196 2 H s @@ -69813,7 +70693,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.192629 1 O pz 3 -0.176697 1 O px Vector 9 Occ=0.000000D+00 E= 1.046844D+00 - MO Center= 6.1D-01, 9.6D-15, -3.3D-01, r^2= 1.1D+00 + MO Center= 6.1D-01, 2.1D-14, -3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.199348 3 H s 19 -0.880860 3 H s @@ -69822,7 +70702,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.193399 1 O pz 13 -0.174882 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.133649D+00 - MO Center= -3.3D-02, -1.5D-12, 6.2D-01, r^2= 1.1D+00 + MO Center= -3.3D-02, 1.7D-14, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.998231 1 O s 2 -0.996509 1 O s @@ -69832,13 +70712,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.201078 3 H s Vector 11 Occ=0.000000D+00 E= 1.166976D+00 - MO Center= 1.5D-02, 1.2D-12, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.5D-02, -1.8D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040954 1 O py 4 -0.956522 1 O py Vector 12 Occ=0.000000D+00 E= 1.357172D+00 - MO Center= 1.1D-01, -8.6D-15, 2.0D-01, r^2= 1.2D+00 + MO Center= 1.1D-01, -2.8D-15, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.414676 1 O px 3 -0.989395 1 O px @@ -69847,7 +70727,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.175997 1 O s 12 0.165103 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.416839D+00 - MO Center= 3.9D-02, 8.6D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 3.9D-02, 6.4D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.687363 1 O s 2 -1.171366 1 O s @@ -69857,14 +70737,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.280813 3 H s 13 -0.222640 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.060740D+00 - MO Center= 6.6D-03, -5.8D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 6.6D-03, -2.0D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998289 1 O dzz 10 -0.617991 1 O dxx 13 -0.338651 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.067124D+00 - MO Center= 3.5D-03, -3.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 3.5D-03, -1.5D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.589799 1 O dxy 14 -0.686606 1 O dyz @@ -69872,13 +70752,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.293915986602 0.000000000000 -1.189086771611 - 0.000000000000 9.683576182927 0.000000000000 - -1.189086771611 0.000000000000 6.389660196325 + 3.293915985823 0.000000000000 -1.189086771606 + 0.000000000000 9.683576182683 0.000000000000 + -1.189086771606 0.000000000000 6.389660196859 Mulliken analysis of the total density -------------------------------------- @@ -69894,14 +70774,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.033941 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.904154 0.000000 -0.230170 2 2 0 0 -2.695259 0.000000 6.334025 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.328921 0.000000 1.126297 2 0 2 0 -5.670990 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -69917,21 +70797,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9047904055 A.U. - DMX -0.0339410140 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9041535740 DMZEFC 0.0000000000 + Dipole moment 0.9047904054 A.U. + DMX -0.0339410141 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9041535739 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9047904055 A.U. + Total dipole 0.9047904054 A.U. - Dipole moment 2.2997652002 Debye(s) - DMX -0.0862701046 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2981465238 DMZEFC 0.0000000000 + Dipole moment 2.2997652000 Debye(s) + DMX -0.0862701047 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2981465237 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2997652002 DEBYE(S) + Total dipole 2.2997652000 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -69949,8 +70829,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -69964,7 +70844,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 39.4s + Forming initial guess at 75.8s Loading old vectors from job with title : @@ -69972,7 +70852,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 39.4s + Starting SCF solution at 75.8s @@ -69987,55 +70867,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9163465062 7.92D-02 3.31D-02 36.9 - 2 -75.9168704988 2.09D-03 7.74D-04 37.0 - 3 -75.9168712148 2.40D-06 8.49D-07 37.0 - 4 -75.9168712148 7.45D-08 2.89D-08 37.0 + 1 -75.9163465062 7.92D-02 3.31D-02 75.3 + 2 -75.9168704987 2.09D-03 7.74D-04 75.3 + 3 -75.9168712148 2.40D-06 8.49D-07 75.4 + 4 -75.9168712148 7.45D-08 2.89D-08 75.5 Final RHF results ------------------ - Total SCF energy = -75.916871214837 - One-electron energy = -119.669049915426 - Two-electron energy = 36.355610097070 - Nuclear repulsion energy = 7.396568603518 + Total SCF energy = -75.916871214827 + One-electron energy = -119.669049915331 + Two-electron energy = 36.355610097056 + Nuclear repulsion energy = 7.396568603447 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6019 - 2 -1.2626 - 3 -0.6117 - 4 -0.5111 - 5 -0.4916 - 6 0.1193 - 7 0.2443 - 8 0.9173 - 9 1.0222 - 10 1.1297 - 11 1.1665 - 12 1.3546 - 13 1.4116 - 14 2.0659 - 15 2.0726 + 1 -20.6019 + 2 -1.2626 + 3 -0.6117 + 4 -0.5111 + 5 -0.4916 + 6 0.1193 + 7 0.2443 + 8 0.9173 + 9 1.0222 + 10 1.1297 + 11 1.1665 + 12 1.3546 + 13 1.4116 + 14 2.0659 + 15 2.0726 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.262572D+00 - MO Center= 8.3D-02, -4.9D-15, 1.5D-02, r^2= 5.2D-01 + MO Center= 8.3D-02, -3.7D-14, 1.5D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.500773 1 O s 2 0.490179 1 O s 1 -0.216949 1 O s Vector 3 Occ=2.000000D+00 E=-6.117362D-01 - MO Center= 5.5D-02, -1.5D-14, -5.3D-02, r^2= 9.2D-01 + MO Center= 5.5D-02, 5.0D-14, -5.3D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.441710 1 O px 7 0.301130 1 O px @@ -70043,7 +70923,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.189883 1 O s 19 0.171512 3 H s Vector 4 Occ=2.000000D+00 E=-5.110731D-01 - MO Center= -2.2D-01, -1.3D-13, -4.5D-02, r^2= 1.0D+00 + MO Center= -2.2D-01, 1.6D-13, -4.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.472635 1 O pz 9 0.369789 1 O pz @@ -70051,13 +70931,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.205785 1 O s 3 0.171412 1 O px Vector 5 Occ=2.000000D+00 E=-4.916436D-01 - MO Center= 1.9D-02, 1.9D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 1.9D-02, 9.3D-15, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650585 1 O py 8 0.499912 1 O py Vector 6 Occ=0.000000D+00 E= 1.192681D-01 - MO Center= -6.9D-01, 2.1D-14, -5.7D-01, r^2= 2.0D+00 + MO Center= -6.9D-01, -2.6D-14, -5.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.961093 2 H s 6 -0.712091 1 O s @@ -70066,7 +70946,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.203068 1 O px 16 0.187020 2 H s Vector 7 Occ=0.000000D+00 E= 2.442502D-01 - MO Center= 7.8D-01, 3.3D-14, -6.0D-01, r^2= 2.0D+00 + MO Center= 7.8D-01, -5.1D-14, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.462108 3 H s 6 -0.700693 1 O s @@ -70074,7 +70954,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.328556 1 O px 9 0.252083 1 O pz Vector 8 Occ=0.000000D+00 E= 9.173202D-01 - MO Center= -1.1D+00, 2.8D-14, -7.1D-01, r^2= 1.2D+00 + MO Center= -1.1D+00, 4.7D-15, -7.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.293886 2 H s 16 -1.170022 2 H s @@ -70084,16 +70964,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.171489 1 O px Vector 9 Occ=0.000000D+00 E= 1.022173D+00 - MO Center= 6.9D-01, -4.2D-15, -3.7D-01, r^2= 1.1D+00 + MO Center= 6.9D-01, 1.8D-14, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.195019 3 H s 19 -0.959480 3 H s - 6 0.452413 1 O s 12 -0.274226 1 O dxz - 2 -0.273842 1 O s 5 0.211733 1 O pz + 6 0.452413 1 O s 2 -0.273842 1 O s + 12 -0.274226 1 O dxz 5 0.211733 1 O pz 7 -0.186924 1 O px 3 -0.156481 1 O px Vector 10 Occ=0.000000D+00 E= 1.129654D+00 - MO Center= -4.4D-02, -1.2D-12, 6.2D-01, r^2= 1.1D+00 + MO Center= -4.4D-02, -1.2D-14, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.071709 1 O s 2 -1.041927 1 O s @@ -70103,13 +70983,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.215030 2 H s Vector 11 Occ=0.000000D+00 E= 1.166534D+00 - MO Center= 1.5D-02, 1.1D-12, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.5D-02, -1.4D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041828 1 O py 4 -0.955392 1 O py Vector 12 Occ=0.000000D+00 E= 1.354606D+00 - MO Center= 8.0D-02, -5.2D-15, 2.2D-01, r^2= 1.2D+00 + MO Center= 8.0D-02, -2.7D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.392962 1 O px 3 -0.982207 1 O px @@ -70118,24 +70998,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.191724 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.411568D+00 - MO Center= 3.3D-02, 7.0D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 3.3D-02, 6.3D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.544853 1 O s 9 -1.130224 1 O pz - 2 -1.127450 1 O s 19 -0.725476 3 H s + 6 2.544853 1 O s 2 -1.127450 1 O s + 9 -1.130224 1 O pz 19 -0.725476 3 H s 5 0.685444 1 O pz 10 -0.536395 1 O dxx 16 -0.388236 2 H s 15 -0.343521 1 O dzz 18 -0.289461 3 H s 7 0.225829 1 O px Vector 14 Occ=0.000000D+00 E= 2.065872D+00 - MO Center= 6.5D-03, -5.4D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 6.5D-03, -1.9D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.995411 1 O dzz 10 -0.626982 1 O dxx 13 -0.330648 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.072569D+00 - MO Center= 3.8D-03, -3.3D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.8D-03, -1.5D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.588576 1 O dxy 14 -0.689481 1 O dyz @@ -70143,13 +71023,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.490370591996 0.000000000000 -1.224485982329 - 0.000000000000 10.257952624577 0.000000000000 - -1.224485982329 0.000000000000 6.767582032581 + 3.490370591264 0.000000000000 -1.224485982351 + 0.000000000000 10.257952624854 0.000000000000 + -1.224485982351 0.000000000000 6.767582033590 Mulliken analysis of the total density -------------------------------------- @@ -70168,11 +71048,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.023835 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.905366 0.000000 -0.265581 2 2 0 0 -2.647629 0.000000 6.709013 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.323981 0.000000 1.160442 2 0 2 0 -5.715760 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -70188,21 +71068,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9056800376 A.U. DMX -0.0238354608 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9053663355 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9053663354 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9056800376 A.U. - Dipole moment 2.3020264367 Debye(s) - DMX -0.0605841561 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3012290793 DMZEFC 0.0000000000 + Dipole moment 2.3020264366 Debye(s) + DMX -0.0605841562 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3012290791 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3020264367 DEBYE(S) + Total dipole 2.3020264366 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -70220,8 +71100,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -70235,7 +71115,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 39.6s + Forming initial guess at 76.1s Loading old vectors from job with title : @@ -70243,7 +71123,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 39.6s + Starting SCF solution at 76.1s @@ -70258,50 +71138,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.9210797987 2.10D+00 8.92D-01 37.1 - 2 -75.1422640280 6.27D-01 2.85D-01 37.1 - 3 -75.1683658517 1.68D-01 7.19D-02 37.1 - 4 -75.1705893606 7.19D-03 2.59D-03 37.1 - 5 -75.1705932880 1.04D-05 4.64D-06 37.2 - 6 -75.1705932880 2.09D-08 7.84D-09 37.2 + 1 -74.9210797986 2.10D+00 8.92D-01 75.5 + 2 -75.1422640279 6.27D-01 2.85D-01 75.6 + 3 -75.1683658517 1.68D-01 7.19D-02 75.6 + 4 -75.1705893605 7.19D-03 2.59D-03 75.7 + 5 -75.1705932880 1.04D-05 4.64D-06 75.7 + 6 -75.1705932880 2.09D-08 7.84D-09 75.8 Final RHF results ------------------ - Total SCF energy = -75.170593288028 - One-electron energy = -129.819965522134 - Two-electron energy = 40.764130948256 - Nuclear repulsion energy = 13.885241285851 + Total SCF energy = -75.170593287978 + One-electron energy = -129.819965522394 + Two-electron energy = 40.764130948347 + Nuclear repulsion energy = 13.885241286070 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5403 - 2 -1.5819 - 3 -0.8707 - 4 -0.6179 - 5 -0.5350 - 6 0.2383 - 7 0.3421 - 8 1.0186 - 9 1.1326 - 10 1.1476 - 11 1.3645 - 12 1.4994 - 13 1.8948 - 14 1.9928 - 15 1.9939 + 1 -20.5403 + 2 -1.5819 + 3 -0.8707 + 4 -0.6179 + 5 -0.5350 + 6 0.2383 + 7 0.3421 + 8 1.0186 + 9 1.1326 + 10 1.1476 + 11 1.3645 + 12 1.4994 + 13 1.8948 + 14 1.9928 + 15 1.9939 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.581909D+00 - MO Center= 1.5D-01, 5.4D-14, -1.2D-01, r^2= 3.5D-01 + MO Center= 1.5D-01, -9.0D-14, -1.2D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.449196 1 O s 18 0.334219 3 H s @@ -70309,7 +71189,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.187858 1 O pz Vector 3 Occ=2.000000D+00 E=-8.707466D-01 - MO Center= -2.3D-01, -6.5D-15, -3.8D-02, r^2= 5.2D-01 + MO Center= -2.3D-01, -1.9D-14, -3.8D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.549243 1 O px 18 0.284069 3 H s @@ -70317,7 +71197,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.196735 1 O px Vector 4 Occ=2.000000D+00 E=-6.179276D-01 - MO Center= 1.3D-02, -8.5D-14, 2.6D-01, r^2= 5.6D-01 + MO Center= 1.3D-02, 2.1D-13, 2.6D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.585496 1 O pz 9 0.370415 1 O pz @@ -70325,13 +71205,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.159939 2 H s Vector 5 Occ=2.000000D+00 E=-5.350014D-01 - MO Center= 2.4D-02, -2.2D-13, 7.0D-02, r^2= 5.8D-01 + MO Center= 2.4D-02, 6.0D-13, 7.0D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.657490 1 O py 8 0.491323 1 O py Vector 6 Occ=0.000000D+00 E= 2.383140D-01 - MO Center= -4.3D-01, 5.3D-14, -6.3D-01, r^2= 2.4D+00 + MO Center= -4.3D-01, -2.7D-13, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.901718 1 O s 17 -1.332744 2 H s @@ -70339,7 +71219,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.243853 1 O px Vector 7 Occ=0.000000D+00 E= 3.420637D-01 - MO Center= 3.3D-01, 5.5D-14, -5.4D-01, r^2= 2.8D+00 + MO Center= 3.3D-01, -7.3D-14, -5.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.753063 3 H s 17 -1.582002 2 H s @@ -70347,7 +71227,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.233185 1 O px Vector 8 Occ=0.000000D+00 E= 1.018627D+00 - MO Center= -2.8D-01, -2.1D-14, 3.7D-01, r^2= 1.2D+00 + MO Center= -2.8D-01, -4.0D-14, 3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.275572 1 O px 19 -1.153388 3 H s @@ -70357,7 +71237,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.185856 2 H s Vector 9 Occ=0.000000D+00 E= 1.132558D+00 - MO Center= -1.4D-03, -9.6D-15, 9.5D-02, r^2= 1.3D+00 + MO Center= -1.4D-03, -9.7D-14, 9.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.020675 2 H s 9 0.809499 1 O pz @@ -70367,13 +71247,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.219483 1 O dyy 19 -0.205505 3 H s Vector 10 Occ=0.000000D+00 E= 1.147648D+00 - MO Center= 9.4D-03, 1.6D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 9.4D-03, -1.9D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.045800 1 O py 4 -0.949007 1 O py Vector 11 Occ=0.000000D+00 E= 1.364453D+00 - MO Center= -2.8D-01, -3.4D-15, -9.0D-02, r^2= 1.3D+00 + MO Center= -2.8D-01, 4.7D-14, -9.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.528567 1 O px 17 1.438261 2 H s @@ -70383,7 +71263,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.316276 1 O pz Vector 12 Occ=0.000000D+00 E= 1.499429D+00 - MO Center= 1.6D-01, 8.0D-14, -2.3D-01, r^2= 1.6D+00 + MO Center= 1.6D-01, 3.3D-14, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.212499 1 O s 19 -2.178169 3 H s @@ -70393,7 +71273,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.362752 2 H s 7 0.350118 1 O px Vector 13 Occ=0.000000D+00 E= 1.894804D+00 - MO Center= 2.0D-01, -4.4D-14, 5.8D-04, r^2= 7.4D-01 + MO Center= 2.0D-01, 9.1D-14, 5.8D-04, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.614333 1 O s 19 -1.199179 3 H s @@ -70403,13 +71283,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.399856 1 O px 18 0.263050 3 H s Vector 14 Occ=0.000000D+00 E= 1.992782D+00 - MO Center= 1.7D-02, 4.0D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= 1.7D-02, 2.6D-14, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.716247 1 O dxy 14 -0.224138 1 O dyz Vector 15 Occ=0.000000D+00 E= 1.993894D+00 - MO Center= 1.5D-02, -9.8D-14, 1.2D-01, r^2= 6.2D-01 + MO Center= 1.5D-02, -9.4D-14, 1.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.931228 1 O dzz 13 -0.612561 1 O dyy @@ -70424,9 +71304,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.178805401538 0.000000000000 -0.847608237316 - 0.000000000000 3.490899103562 0.000000000000 - -0.847608237316 0.000000000000 2.312093702025 + 1.178805401957 0.000000000000 -0.847608237337 + 0.000000000000 3.490899103418 0.000000000000 + -0.847608237337 0.000000000000 2.312093701461 Mulliken analysis of the total density -------------------------------------- @@ -70442,10 +71322,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.184370 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.741437 0.000000 0.265581 2 2 0 0 -3.238423 0.000000 2.285143 @@ -70467,19 +71347,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7640165662 A.U. + Dipole moment 0.7640165663 A.U. DMX -0.1843695557 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7414372397 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7414372398 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7640165662 A.U. + Total dipole 0.7640165663 A.U. - Dipole moment 1.9419510870 Debye(s) - DMX -0.4686242092 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8845597297 DMZEFC 0.0000000000 + Dipole moment 1.9419510872 Debye(s) + DMX -0.4686242091 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8845597299 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9419510870 DEBYE(S) + Total dipole 1.9419510872 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -70497,8 +71377,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -70512,7 +71392,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 39.7s + Forming initial guess at 76.4s Loading old vectors from job with title : @@ -70520,7 +71400,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 39.7s + Starting SCF solution at 76.4s @@ -70535,48 +71415,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.3794003519 1.84D-01 6.60D-02 37.2 - 2 -75.3810393249 8.02D-03 3.41D-03 37.3 - 3 -75.3810455028 5.64D-05 2.57D-05 37.3 - 4 -75.3810455030 2.08D-08 8.82D-09 37.4 + 1 -75.3794003520 1.84D-01 6.60D-02 75.9 + 2 -75.3810393251 8.02D-03 3.41D-03 75.9 + 3 -75.3810455029 5.64D-05 2.57D-05 76.0 + 4 -75.3810455032 2.08D-08 8.82D-09 76.1 Final RHF results ------------------ - Total SCF energy = -75.381045503032 - One-electron energy = -128.832914776128 - Two-electron energy = 40.341347079948 - Nuclear repulsion energy = 13.110522193149 + Total SCF energy = -75.381045503157 + One-electron energy = -128.832914775518 + Two-electron energy = 40.341347079667 + Nuclear repulsion energy = 13.110522192694 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5338 - 2 -1.5535 - 3 -0.8483 - 4 -0.6103 - 5 -0.5292 - 6 0.2330 - 7 0.3393 - 8 1.0204 - 9 1.1181 - 10 1.1525 - 11 1.3448 - 12 1.4908 - 13 1.8641 - 14 1.9906 - 15 1.9936 + 1 -20.5338 + 2 -1.5535 + 3 -0.8483 + 4 -0.6103 + 5 -0.5292 + 6 0.2330 + 7 0.3393 + 8 1.0204 + 9 1.1181 + 10 1.1525 + 11 1.3448 + 12 1.4908 + 13 1.8641 + 14 1.9906 + 15 1.9936 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.553549D+00 - MO Center= 1.5D-01, 5.5D-14, -1.1D-01, r^2= 3.7D-01 + MO Center= 1.5D-01, -9.3D-14, -1.1D-01, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.455351 1 O s 18 0.316085 3 H s @@ -70584,15 +71464,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.178077 1 O pz Vector 3 Occ=2.000000D+00 E=-8.483116D-01 - MO Center= -2.3D-01, -7.5D-15, -3.7D-02, r^2= 5.4D-01 + MO Center= -2.3D-01, -1.7D-14, -3.7D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.540127 1 O px 18 0.277922 3 H s - 16 -0.236496 2 H s 6 -0.236447 1 O s + 6 -0.236447 1 O s 16 -0.236496 2 H s 7 0.210770 1 O px Vector 4 Occ=2.000000D+00 E=-6.102685D-01 - MO Center= 5.9D-03, -8.4D-14, 2.4D-01, r^2= 5.9D-01 + MO Center= 5.9D-03, 2.2D-13, 2.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.578881 1 O pz 9 0.376717 1 O pz @@ -70600,13 +71480,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.164062 2 H s Vector 5 Occ=2.000000D+00 E=-5.291633D-01 - MO Center= 2.5D-02, -2.2D-13, 7.3D-02, r^2= 5.8D-01 + MO Center= 2.5D-02, 5.9D-13, 7.3D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.653500 1 O py 8 0.495757 1 O py Vector 6 Occ=0.000000D+00 E= 2.330225D-01 - MO Center= -4.6D-01, 4.2D-14, -6.3D-01, r^2= 2.3D+00 + MO Center= -4.6D-01, -2.4D-13, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.793760 1 O s 17 -1.325873 2 H s @@ -70614,7 +71494,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.256561 1 O px Vector 7 Occ=0.000000D+00 E= 3.393054D-01 - MO Center= 3.9D-01, 5.7D-14, -5.6D-01, r^2= 2.7D+00 + MO Center= 3.9D-01, -8.2D-14, -5.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.643622 3 H s 17 -1.447589 2 H s @@ -70622,7 +71502,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.236418 1 O px Vector 8 Occ=0.000000D+00 E= 1.020367D+00 - MO Center= -3.3D-01, -8.1D-15, 3.1D-01, r^2= 1.2D+00 + MO Center= -3.3D-01, -3.3D-14, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.242375 1 O px 19 -0.962600 3 H s @@ -70632,7 +71512,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.155486 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.118077D+00 - MO Center= -8.8D-02, -1.3D-14, 9.0D-02, r^2= 1.4D+00 + MO Center= -8.8D-02, -1.2D-13, 9.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.958078 2 H s 9 0.865630 1 O pz @@ -70642,13 +71522,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.236228 1 O dyy 15 -0.202146 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.152526D+00 - MO Center= 1.0D-02, 1.6D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.0D-02, -1.7D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043758 1 O py 4 -0.951995 1 O py Vector 11 Occ=0.000000D+00 E= 1.344847D+00 - MO Center= -1.8D-01, -2.9D-15, -2.1D-02, r^2= 1.4D+00 + MO Center= -1.8D-01, 3.3D-14, -2.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.585551 1 O px 17 1.315276 2 H s @@ -70658,7 +71538,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.312940 1 O pz 2 0.218600 1 O s Vector 12 Occ=0.000000D+00 E= 1.490836D+00 - MO Center= 1.4D-01, 8.4D-14, -2.5D-01, r^2= 1.6D+00 + MO Center= 1.4D-01, 4.1D-14, -2.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.014695 1 O s 19 -2.013145 3 H s @@ -70668,7 +71548,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.362720 2 H s 7 0.306025 1 O px Vector 13 Occ=0.000000D+00 E= 1.864094D+00 - MO Center= 2.4D-01, -5.5D-14, -3.1D-02, r^2= 7.4D-01 + MO Center= 2.4D-01, 1.0D-13, -3.1D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.589877 1 O s 19 -1.208900 3 H s @@ -70678,7 +71558,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.368709 3 H s 15 -0.314817 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.990573D+00 - MO Center= 1.2D-02, -2.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.2D-02, -8.4D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.967573 1 O dzz 13 -0.538442 1 O dyy @@ -70686,7 +71566,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.156691 3 H s Vector 15 Occ=0.000000D+00 E= 1.993571D+00 - MO Center= 1.4D-02, -3.0D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 1.4D-02, 3.9D-16, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.695180 1 O dxy 14 -0.349593 1 O dyz @@ -70698,9 +71578,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.294258212042 0.000000000000 -0.890873966907 - 0.000000000000 3.829697783353 0.000000000000 - -0.890873966907 0.000000000000 2.535439571311 + 1.294258212525 0.000000000000 -0.890873966960 + 0.000000000000 3.829697783518 0.000000000000 + -0.890873966960 0.000000000000 2.535439570993 Mulliken analysis of the total density -------------------------------------- @@ -70716,10 +71596,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.180532 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.759058 0.000000 0.230170 2 2 0 0 -3.217270 0.000000 2.506755 @@ -70741,19 +71621,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7802308719 A.U. + Dipole moment 0.7802308720 A.U. DMX -0.1805320613 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7590575659 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7590575660 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7802308719 A.U. + Total dipole 0.7802308720 A.U. - Dipole moment 1.9831640528 Debye(s) - DMX -0.4588701976 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9293464702 DMZEFC 0.0000000000 + Dipole moment 1.9831640530 Debye(s) + DMX -0.4588701975 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9293464704 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9831640528 DEBYE(S) + Total dipole 1.9831640530 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -70771,8 +71651,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -70786,7 +71666,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 39.9s + Forming initial guess at 76.7s Loading old vectors from job with title : @@ -70794,7 +71674,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 39.9s + Starting SCF solution at 76.7s @@ -70809,48 +71689,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.5398280315 1.78D-01 6.80D-02 37.4 - 2 -75.5413938757 8.17D-03 3.44D-03 37.4 - 3 -75.5414003682 2.57D-05 9.30D-06 37.5 - 4 -75.5414003682 7.34D-08 5.26D-08 37.5 + 1 -75.5398280314 1.78D-01 6.80D-02 76.2 + 2 -75.5413938756 8.17D-03 3.44D-03 76.2 + 3 -75.5414003680 2.57D-05 9.30D-06 76.3 + 4 -75.5414003681 7.34D-08 5.26D-08 76.4 Final RHF results ------------------ - Total SCF energy = -75.541400368222 - One-electron energy = -127.906500784767 - Two-electron energy = 39.943266458878 - Nuclear repulsion energy = 12.421833957668 + Total SCF energy = -75.541400368086 + One-electron energy = -127.906500785686 + Two-electron energy = 39.943266459256 + Nuclear repulsion energy = 12.421833958344 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5317 - 2 -1.5250 - 3 -0.8267 - 4 -0.6027 - 5 -0.5239 - 6 0.2271 - 7 0.3363 - 8 1.0172 - 9 1.1074 - 10 1.1565 - 11 1.3295 - 12 1.4824 - 13 1.8254 - 14 1.9903 - 15 1.9953 + 1 -20.5317 + 2 -1.5250 + 3 -0.8267 + 4 -0.6027 + 5 -0.5239 + 6 0.2271 + 7 0.3363 + 8 1.0172 + 9 1.1074 + 10 1.1565 + 11 1.3295 + 12 1.4824 + 13 1.8254 + 14 1.9903 + 15 1.9953 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.524996D+00 - MO Center= 1.6D-01, 5.7D-14, -1.1D-01, r^2= 3.8D-01 + MO Center= 1.6D-01, -9.6D-14, -1.1D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.460145 1 O s 18 0.298006 3 H s @@ -70858,7 +71738,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.168233 1 O pz Vector 3 Occ=2.000000D+00 E=-8.266711D-01 - MO Center= -2.2D-01, -8.6D-15, -3.5D-02, r^2= 5.6D-01 + MO Center= -2.2D-01, -1.5D-14, -3.5D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.531743 1 O px 18 0.272606 3 H s @@ -70866,7 +71746,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.223808 1 O px Vector 4 Occ=2.000000D+00 E=-6.027402D-01 - MO Center= -2.6D-03, -8.2D-14, 2.2D-01, r^2= 6.1D-01 + MO Center= -2.6D-03, 2.3D-13, 2.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.572181 1 O pz 9 0.382022 1 O pz @@ -70874,13 +71754,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.168353 2 H s Vector 5 Occ=2.000000D+00 E=-5.238737D-01 - MO Center= 2.5D-02, -2.2D-13, 7.6D-02, r^2= 5.9D-01 + MO Center= 2.5D-02, 5.8D-13, 7.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650286 1 O py 8 0.499330 1 O py Vector 6 Occ=0.000000D+00 E= 2.270750D-01 - MO Center= -5.0D-01, 3.2D-14, -6.3D-01, r^2= 2.3D+00 + MO Center= -5.0D-01, -2.2D-13, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.686603 1 O s 17 -1.316066 2 H s @@ -70888,7 +71768,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.268936 1 O px Vector 7 Occ=0.000000D+00 E= 3.362601D-01 - MO Center= 4.5D-01, 5.9D-14, -5.7D-01, r^2= 2.7D+00 + MO Center= 4.5D-01, -9.0D-14, -5.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.543609 3 H s 17 -1.320357 2 H s @@ -70896,7 +71776,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.239760 1 O px Vector 8 Occ=0.000000D+00 E= 1.017185D+00 - MO Center= -3.9D-01, 5.3D-15, 2.1D-01, r^2= 1.2D+00 + MO Center= -3.9D-01, -1.8D-14, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.139134 1 O px 16 0.792133 2 H s @@ -70906,7 +71786,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.150503 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.107390D+00 - MO Center= -1.6D-01, -2.1D-14, 1.4D-01, r^2= 1.4D+00 + MO Center= -1.6D-01, -1.6D-13, 1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.934363 1 O pz 16 0.834046 2 H s @@ -70916,13 +71796,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.251763 3 H s 13 -0.248688 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.156486D+00 - MO Center= 1.1D-02, 1.5D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, -1.6D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042093 1 O py 4 -0.954430 1 O py Vector 11 Occ=0.000000D+00 E= 1.329502D+00 - MO Center= -8.4D-02, -1.9D-15, 4.5D-02, r^2= 1.4D+00 + MO Center= -8.4D-02, 2.1D-14, 4.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.608757 1 O px 19 -1.211630 3 H s @@ -70932,34 +71812,34 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.257419 2 H s Vector 12 Occ=0.000000D+00 E= 1.482439D+00 - MO Center= 1.1D-01, 8.6D-14, -2.8D-01, r^2= 1.6D+00 + MO Center= 1.1D-01, 5.0D-14, -2.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.811581 1 O s 19 -1.855223 3 H s 2 -1.574582 1 O s 9 -0.970636 1 O pz 10 -0.701195 1 O dxx 17 -0.481067 2 H s - 18 -0.427764 3 H s 15 -0.425732 1 O dzz + 15 -0.425732 1 O dzz 18 -0.427764 3 H s 16 -0.365717 2 H s 13 -0.296437 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.825362D+00 - MO Center= 2.7D-01, -6.3D-14, -6.2D-02, r^2= 7.4D-01 + MO Center= 2.7D-01, 1.0D-13, -6.2D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.541735 1 O s 19 -1.209258 3 H s - 12 -0.824840 1 O dxz 2 -0.824377 1 O s + 2 -0.824377 1 O s 12 -0.824840 1 O dxz 7 0.576650 1 O px 13 -0.539165 1 O dyy 3 -0.522366 1 O px 18 0.473273 3 H s 10 0.362196 1 O dxx 5 0.285339 1 O pz Vector 14 Occ=0.000000D+00 E= 1.990253D+00 - MO Center= 1.1D-02, -2.6D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.1D-02, -9.4D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.986808 1 O dzz 10 -0.500241 1 O dxx 13 -0.482200 1 O dyy Vector 15 Occ=0.000000D+00 E= 1.995293D+00 - MO Center= 1.1D-02, -2.6D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 1.1D-02, -7.8D-16, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.671950 1 O dxy 14 -0.448003 1 O dyz @@ -70971,9 +71851,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.415496865033 0.000000000000 -0.934139695011 - 0.000000000000 4.185323446135 0.000000000000 - -0.934139695011 0.000000000000 2.769826581101 + 1.415496865267 0.000000000000 -0.934139694986 + 0.000000000000 4.185323445709 0.000000000000 + -0.934139694986 0.000000000000 2.769826580443 Mulliken analysis of the total density -------------------------------------- @@ -70989,10 +71869,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.175523 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.776358 0.000000 0.194759 2 2 0 0 -3.191524 0.000000 2.739322 @@ -71016,17 +71896,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7959527213 A.U. DMX -0.1755229798 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7763584340 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7763584341 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7959527213 A.U. - Dipole moment 2.0231253098 Debye(s) + Dipole moment 2.0231253100 Debye(s) DMX -0.4461382860 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9733212230 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9733212231 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0231253098 DEBYE(S) + Total dipole 2.0231253100 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -71044,8 +71924,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -71059,7 +71939,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 40.0s + Forming initial guess at 77.0s Loading old vectors from job with title : @@ -71067,7 +71947,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 40.0s + Starting SCF solution at 77.0s @@ -71082,48 +71962,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.6614050825 1.71D-01 6.85D-02 37.5 - 2 -75.6628889170 8.27D-03 3.47D-03 37.6 - 3 -75.6628957103 2.87D-05 1.11D-05 37.6 - 4 -75.6628957104 9.16D-08 6.43D-08 37.6 + 1 -75.6614050824 1.71D-01 6.85D-02 76.4 + 2 -75.6628889170 8.27D-03 3.47D-03 76.5 + 3 -75.6628957103 2.87D-05 1.11D-05 76.6 + 4 -75.6628957103 9.16D-08 6.43D-08 76.7 Final RHF results ------------------ - Total SCF energy = -75.662895710360 - One-electron energy = -127.036685394847 - Two-electron energy = 39.568657853491 - Nuclear repulsion energy = 11.805131830995 + Total SCF energy = -75.662895710350 + One-electron energy = -127.036685394957 + Two-electron energy = 39.568657853525 + Nuclear repulsion energy = 11.805131831082 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5326 - 2 -1.4969 - 3 -0.8059 - 4 -0.5953 - 5 -0.5191 - 6 0.2205 - 7 0.3329 - 8 1.0085 - 9 1.1024 - 10 1.1597 - 11 1.3170 - 12 1.4745 - 13 1.7790 - 14 1.9922 - 15 1.9980 + 1 -20.5326 + 2 -1.4969 + 3 -0.8059 + 4 -0.5953 + 5 -0.5191 + 6 0.2205 + 7 0.3329 + 8 1.0085 + 9 1.1024 + 10 1.1597 + 11 1.3170 + 12 1.4745 + 13 1.7790 + 14 1.9922 + 15 1.9980 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.496882D+00 - MO Center= 1.6D-01, 5.7D-14, -1.0D-01, r^2= 4.0D-01 + MO Center= 1.6D-01, -9.8D-14, -1.0D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.463784 1 O s 6 0.284339 1 O s @@ -71131,7 +72011,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.158315 1 O pz Vector 3 Occ=2.000000D+00 E=-8.058735D-01 - MO Center= -2.1D-01, -9.7D-15, -3.3D-02, r^2= 5.9D-01 + MO Center= -2.1D-01, -1.3D-14, -3.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.523838 1 O px 18 0.268172 3 H s @@ -71139,7 +72019,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.219918 2 H s Vector 4 Occ=2.000000D+00 E=-5.952764D-01 - MO Center= -1.3D-02, -7.9D-14, 2.0D-01, r^2= 6.4D-01 + MO Center= -1.3D-02, 2.4D-13, 2.0D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.565247 1 O pz 9 0.386260 1 O pz @@ -71147,13 +72027,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.164837 1 O s Vector 5 Occ=2.000000D+00 E=-5.190724D-01 - MO Center= 2.6D-02, -2.2D-13, 7.9D-02, r^2= 5.9D-01 + MO Center= 2.6D-02, 5.6D-13, 7.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647767 1 O py 8 0.502141 1 O py Vector 6 Occ=0.000000D+00 E= 2.204619D-01 - MO Center= -5.4D-01, 2.3D-14, -6.3D-01, r^2= 2.3D+00 + MO Center= -5.4D-01, -1.9D-13, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.581266 1 O s 17 -1.302246 2 H s @@ -71162,7 +72042,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.159726 1 O px Vector 7 Occ=0.000000D+00 E= 3.328857D-01 - MO Center= 5.1D-01, 6.0D-14, -5.9D-01, r^2= 2.6D+00 + MO Center= 5.1D-01, -9.8D-14, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.450284 3 H s 6 -1.256917 1 O s @@ -71170,7 +72050,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.243226 1 O px Vector 8 Occ=0.000000D+00 E= 1.008534D+00 - MO Center= -4.6D-01, 1.5D-14, 6.1D-02, r^2= 1.2D+00 + MO Center= -4.6D-01, -1.2D-15, 6.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.966414 1 O px 16 0.939785 2 H s @@ -71180,7 +72060,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.176920 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.102402D+00 - MO Center= -2.2D-01, -2.1D-14, 2.3D-01, r^2= 1.4D+00 + MO Center= -2.2D-01, -2.1D-13, 2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.982269 1 O pz 16 0.670961 2 H s @@ -71190,13 +72070,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.352981 3 H s 13 -0.255891 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.159659D+00 - MO Center= 1.2D-02, 1.5D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.2D-02, -1.3D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040768 1 O py 4 -0.956364 1 O py Vector 11 Occ=0.000000D+00 E= 1.316984D+00 - MO Center= 3.4D-03, -9.3D-16, 1.0D-01, r^2= 1.4D+00 + MO Center= 3.4D-03, 9.9D-15, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.606395 1 O px 19 -1.153633 3 H s @@ -71206,7 +72086,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.202633 2 H s Vector 12 Occ=0.000000D+00 E= 1.474450D+00 - MO Center= 8.7D-02, 9.0D-14, -2.9D-01, r^2= 1.5D+00 + MO Center= 8.7D-02, 5.8D-14, -2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.600837 1 O s 19 -1.700847 3 H s @@ -71216,7 +72096,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.370740 2 H s 13 -0.286270 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.779027D+00 - MO Center= 3.1D-01, -6.7D-14, -9.5D-02, r^2= 7.4D-01 + MO Center= 3.1D-01, 9.8D-14, -9.5D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.493629 1 O s 19 -1.213497 3 H s @@ -71226,14 +72106,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.320995 1 O pz 10 0.280746 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.992224D+00 - MO Center= 1.1D-02, -2.3D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.1D-02, -9.9D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.996731 1 O dzz 10 -0.530401 1 O dxx 13 -0.442420 1 O dyy 6 -0.180153 1 O s Vector 15 Occ=0.000000D+00 E= 1.998025D+00 - MO Center= 9.3D-03, -2.6D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 9.3D-03, -3.2D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.649904 1 O dxy 14 -0.523733 1 O dyz @@ -71245,9 +72125,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.542521360510 0.000000000000 -0.977405421628 - 0.000000000000 4.557776091906 0.000000000000 - -0.977405421628 0.000000000000 3.015254731395 + 1.542521360801 0.000000000000 -0.977405421635 + 0.000000000000 4.557776091808 0.000000000000 + -0.977405421635 0.000000000000 3.015254731007 Mulliken analysis of the total density -------------------------------------- @@ -71263,10 +72143,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.169193 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.793226 0.000000 0.159349 2 2 0 0 -3.161456 0.000000 2.982845 @@ -71288,19 +72168,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8110690959 A.U. + Dipole moment 0.8110690960 A.U. DMX -0.1691925462 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7932256682 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7932256683 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8110690959 A.U. + Total dipole 0.8110690960 A.U. - Dipole moment 2.0615475922 Debye(s) - DMX -0.4300478073 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0161937799 DMZEFC 0.0000000000 + Dipole moment 2.0615475923 Debye(s) + DMX -0.4300478072 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0161937801 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0615475922 DEBYE(S) + Total dipole 2.0615475923 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -71318,8 +72198,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -71333,7 +72213,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 40.2s + Forming initial guess at 77.3s Loading old vectors from job with title : @@ -71341,7 +72221,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 40.2s + Starting SCF solution at 77.3s @@ -71356,55 +72236,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7526868363 1.63D-01 6.75D-02 37.7 - 2 -75.7540793984 8.33D-03 3.47D-03 37.7 - 3 -75.7540864695 3.11D-05 1.27D-05 37.7 - 4 -75.7540864696 2.39D-08 1.23D-08 37.8 + 1 -75.7526868364 1.63D-01 6.75D-02 76.7 + 2 -75.7540793985 8.33D-03 3.47D-03 76.8 + 3 -75.7540864696 3.11D-05 1.27D-05 76.8 + 4 -75.7540864697 2.39D-08 1.23D-08 76.9 Final RHF results ------------------ - Total SCF energy = -75.754086469626 - One-electron energy = -126.219526501017 - Two-electron energy = 39.216104857799 - Nuclear repulsion energy = 11.249335173592 + Total SCF energy = -75.754086469688 + One-electron energy = -126.219526500414 + Two-electron energy = 39.216104857527 + Nuclear repulsion energy = 11.249335173199 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5355 - 2 -1.4697 - 3 -0.7859 - 4 -0.5878 - 5 -0.5147 - 6 0.2132 - 7 0.3291 - 8 0.9959 - 9 1.1025 - 10 1.1622 - 11 1.3061 - 12 1.4670 - 13 1.7262 - 14 1.9959 - 15 2.0018 + 1 -20.5355 + 2 -1.4697 + 3 -0.7859 + 4 -0.5878 + 5 -0.5147 + 6 0.2132 + 7 0.3291 + 8 0.9959 + 9 1.1025 + 10 1.1622 + 11 1.3061 + 12 1.4670 + 13 1.7262 + 14 1.9959 + 15 2.0018 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.469661D+00 - MO Center= 1.5D-01, 5.8D-14, -9.6D-02, r^2= 4.1D-01 + MO Center= 1.5D-01, -1.0D-13, -9.6D-02, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466527 1 O s 6 0.312008 1 O s 18 0.263483 3 H s 1 -0.210285 1 O s Vector 3 Occ=2.000000D+00 E=-7.859371D-01 - MO Center= -2.0D-01, -1.1D-14, -3.0D-02, r^2= 6.2D-01 + MO Center= -2.0D-01, -9.0D-15, -3.0D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.516217 1 O px 18 0.264673 3 H s @@ -71412,7 +72292,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.211178 2 H s Vector 4 Occ=2.000000D+00 E=-5.878313D-01 - MO Center= -2.4D-02, -7.6D-14, 1.8D-01, r^2= 6.7D-01 + MO Center= -2.4D-02, 2.4D-13, 1.8D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557981 1 O pz 9 0.389370 1 O pz @@ -71420,13 +72300,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.161331 1 O s Vector 5 Occ=2.000000D+00 E=-5.147190D-01 - MO Center= 2.6D-02, -2.2D-13, 8.3D-02, r^2= 5.9D-01 + MO Center= 2.6D-02, 5.5D-13, 8.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645872 1 O py 8 0.504270 1 O py Vector 6 Occ=0.000000D+00 E= 2.132010D-01 - MO Center= -5.7D-01, 1.5D-14, -6.3D-01, r^2= 2.2D+00 + MO Center= -5.7D-01, -1.7D-13, -6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.478788 1 O s 17 -1.284016 2 H s @@ -71435,7 +72315,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.169292 1 O px Vector 7 Occ=0.000000D+00 E= 3.291395D-01 - MO Center= 5.7D-01, 6.1D-14, -6.0D-01, r^2= 2.5D+00 + MO Center= 5.7D-01, -1.0D-13, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.361760 3 H s 6 -1.239500 1 O s @@ -71443,7 +72323,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.246881 1 O px Vector 8 Occ=0.000000D+00 E= 9.959346D-01 - MO Center= -5.3D-01, 1.9D-14, -7.9D-02, r^2= 1.2D+00 + MO Center= -5.3D-01, 9.6D-15, -7.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.032918 2 H s 7 0.770749 1 O px @@ -71453,23 +72333,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.210555 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.102459D+00 - MO Center= -2.5D-01, -1.6D-14, 3.2D-01, r^2= 1.4D+00 + MO Center= -2.5D-01, -2.7D-13, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.993260 1 O pz 6 0.685003 1 O s 2 -0.642691 1 O s 17 -0.605624 2 H s - 7 -0.571313 1 O px 5 -0.570740 1 O pz + 5 -0.570740 1 O pz 7 -0.571313 1 O px 16 0.517553 2 H s 18 0.467060 3 H s 19 0.357737 3 H s 15 -0.262638 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.162159D+00 - MO Center= 1.3D-02, 1.4D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-02, -1.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039748 1 O py 4 -0.957844 1 O py Vector 11 Occ=0.000000D+00 E= 1.306054D+00 - MO Center= 7.7D-02, -2.2D-16, 1.5D-01, r^2= 1.3D+00 + MO Center= 7.7D-02, 1.0D-15, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.584762 1 O px 19 -1.079158 3 H s @@ -71479,7 +72359,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.161600 2 H s Vector 12 Occ=0.000000D+00 E= 1.466955D+00 - MO Center= 6.0D-02, 9.1D-14, -3.1D-01, r^2= 1.5D+00 + MO Center= 6.0D-02, 6.5D-14, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.380040 1 O s 19 -1.547224 3 H s @@ -71489,7 +72369,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.377342 2 H s 13 -0.274423 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.726241D+00 - MO Center= 3.6D-01, -6.8D-14, -1.3D-01, r^2= 7.5D-01 + MO Center= 3.6D-01, 9.1D-14, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.465417 1 O s 19 -1.230468 3 H s @@ -71499,14 +72379,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.347126 1 O pz 10 0.204208 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.995896D+00 - MO Center= 1.0D-02, -2.0D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 1.0D-02, -1.0D-13, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001945 1 O dzz 10 -0.549816 1 O dxx 13 -0.414884 1 O dyy 6 -0.219102 1 O s Vector 15 Occ=0.000000D+00 E= 2.001756D+00 - MO Center= 7.7D-03, -2.7D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 7.7D-03, -6.6D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.630482 1 O dxy 14 -0.581701 1 O dyz @@ -71518,9 +72398,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.675331698473 0.000000000000 -1.020671146758 - 0.000000000000 4.947055720667 0.000000000000 - -1.020671146758 0.000000000000 3.271724022193 + 1.675331698825 0.000000000000 -1.020671146798 + 0.000000000000 4.947055720926 0.000000000000 + -1.020671146798 0.000000000000 3.271724022101 Mulliken analysis of the total density -------------------------------------- @@ -71536,10 +72416,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.161527 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.809470 0.000000 0.123938 2 2 0 0 -3.127459 0.000000 3.237323 @@ -71563,17 +72443,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8254283865 A.U. DMX -0.1615266428 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8094696813 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8254283865 A.U. - Dipole moment 2.0980455441 Debye(s) - DMX -0.4105628772 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0574822548 DMZEFC 0.0000000000 + Dipole moment 2.0980455442 Debye(s) + DMX -0.4105628771 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0574822549 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0980455441 DEBYE(S) + Total dipole 2.0980455442 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -71591,8 +72471,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -71606,7 +72486,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 40.3s + Forming initial guess at 77.5s Loading old vectors from job with title : @@ -71614,7 +72494,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 40.3s + Starting SCF solution at 77.5s @@ -71629,55 +72509,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8202326579 1.54D-01 6.52D-02 37.8 - 2 -75.8215276651 8.35D-03 3.47D-03 37.8 - 3 -75.8215350220 3.34D-05 1.40D-05 37.9 - 4 -75.8215350221 2.84D-08 1.51D-08 37.9 + 1 -75.8202326578 1.54D-01 6.52D-02 77.0 + 2 -75.8215276651 8.35D-03 3.47D-03 77.0 + 3 -75.8215350219 3.34D-05 1.40D-05 77.1 + 4 -75.8215350220 2.84D-08 1.51D-08 77.2 Final RHF results ------------------ - Total SCF energy = -75.821535022086 - One-electron energy = -125.451203053187 - Two-electron energy = 38.884093833725 - Nuclear repulsion energy = 10.745574197375 + Total SCF energy = -75.821535022036 + One-electron energy = -125.451203053859 + Two-electron energy = 38.884093834008 + Nuclear repulsion energy = 10.745574197815 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5398 - 2 -1.4437 - 3 -0.7669 - 4 -0.5804 - 5 -0.5108 - 6 0.2053 - 7 0.3250 - 8 0.9818 - 9 1.1056 - 10 1.1641 - 11 1.2957 - 12 1.4599 - 13 1.6691 - 14 2.0008 - 15 2.0064 + 1 -20.5398 + 2 -1.4437 + 3 -0.7669 + 4 -0.5804 + 5 -0.5108 + 6 0.2053 + 7 0.3250 + 8 0.9818 + 9 1.1056 + 10 1.1641 + 11 1.2957 + 12 1.4599 + 13 1.6691 + 14 2.0008 + 15 2.0064 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.443650D+00 - MO Center= 1.5D-01, 5.9D-14, -8.9D-02, r^2= 4.2D-01 + MO Center= 1.5D-01, -1.0D-13, -8.9D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468646 1 O s 6 0.337898 1 O s 18 0.247478 3 H s 1 -0.209384 1 O s Vector 3 Occ=2.000000D+00 E=-7.668628D-01 - MO Center= -1.9D-01, -1.2D-14, -2.7D-02, r^2= 6.4D-01 + MO Center= -1.9D-01, -4.9D-15, -2.7D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508749 1 O px 18 0.262107 3 H s @@ -71685,7 +72565,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.202176 2 H s 5 -0.152641 1 O pz Vector 4 Occ=2.000000D+00 E=-5.803772D-01 - MO Center= -3.8D-02, -7.3D-14, 1.6D-01, r^2= 7.0D-01 + MO Center= -3.8D-02, 2.5D-13, 1.6D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.550329 1 O pz 9 0.391321 1 O pz @@ -71693,13 +72573,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.157930 1 O s Vector 5 Occ=2.000000D+00 E=-5.107893D-01 - MO Center= 2.6D-02, -2.3D-13, 8.6D-02, r^2= 6.0D-01 + MO Center= 2.6D-02, 5.4D-13, 8.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644538 1 O py 8 0.505792 1 O py Vector 6 Occ=0.000000D+00 E= 2.053346D-01 - MO Center= -6.0D-01, 8.7D-15, -6.2D-01, r^2= 2.2D+00 + MO Center= -6.0D-01, -1.5D-13, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.380074 1 O s 17 -1.261511 2 H s @@ -71708,7 +72588,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.178197 1 O px Vector 7 Occ=0.000000D+00 E= 3.249756D-01 - MO Center= 6.2D-01, 6.1D-14, -6.1D-01, r^2= 2.4D+00 + MO Center= 6.2D-01, -1.1D-13, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.276806 3 H s 6 -1.217587 1 O s @@ -71716,17 +72596,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.250811 1 O px 9 0.150190 1 O pz Vector 8 Occ=0.000000D+00 E= 9.817818D-01 - MO Center= -6.0D-01, 1.9D-14, -1.9D-01, r^2= 1.3D+00 + MO Center= -6.0D-01, 1.4D-14, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.083455 2 H s 17 -0.802583 2 H s - 7 0.592157 1 O px 6 0.590003 1 O s + 6 0.590003 1 O s 7 0.592157 1 O px 18 -0.369649 3 H s 9 -0.293780 1 O pz 5 0.276319 1 O pz 12 0.229906 1 O dxz 19 -0.176371 3 H s Vector 9 Occ=0.000000D+00 E= 1.105552D+00 - MO Center= -2.7D-01, -1.4D-15, 3.8D-01, r^2= 1.3D+00 + MO Center= -2.7D-01, -3.2D-13, 3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.977732 1 O pz 6 0.791305 1 O s @@ -71736,13 +72616,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.301034 3 H s 15 -0.272147 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.164087D+00 - MO Center= 1.4D-02, 1.3D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.4D-02, -5.4D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039008 1 O py 4 -0.958915 1 O py Vector 11 Occ=0.000000D+00 E= 1.295668D+00 - MO Center= 1.4D-01, -3.3D-16, 1.9D-01, r^2= 1.3D+00 + MO Center= 1.4D-01, -4.3D-15, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.546327 1 O px 6 1.000413 1 O s @@ -71751,7 +72631,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.561776 1 O pz 9 0.199127 1 O pz Vector 12 Occ=0.000000D+00 E= 1.459947D+00 - MO Center= 3.0D-02, 9.3D-14, -3.2D-01, r^2= 1.4D+00 + MO Center= 3.0D-02, 6.9D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.145503 1 O s 2 -1.461306 1 O s @@ -71761,7 +72641,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.385269 2 H s 5 0.274493 1 O pz Vector 13 Occ=0.000000D+00 E= 1.669072D+00 - MO Center= 4.0D-01, -6.7D-14, -1.6D-01, r^2= 7.6D-01 + MO Center= 4.0D-01, 8.1D-14, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.476982 1 O s 19 -1.266144 3 H s @@ -71771,14 +72651,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.363907 1 O pz 9 -0.206236 1 O pz Vector 14 Occ=0.000000D+00 E= 2.000808D+00 - MO Center= 1.0D-02, -1.8D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.0D-02, -1.0D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004696 1 O dzz 10 -0.562891 1 O dxx 13 -0.395776 1 O dyy 6 -0.236022 1 O s Vector 15 Occ=0.000000D+00 E= 2.006396D+00 - MO Center= 6.5D-03, -2.7D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 6.5D-03, -9.6D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.614044 1 O dxy 14 -0.626135 1 O dyz @@ -71790,9 +72670,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.813927878923 0.000000000000 -1.063936870402 - 0.000000000000 5.353162332417 0.000000000000 - -1.063936870402 0.000000000000 3.539234453495 + 1.813927878979 0.000000000000 -1.063936870364 + 0.000000000000 5.353162332007 0.000000000000 + -1.063936870364 0.000000000000 3.539234453028 Mulliken analysis of the total density -------------------------------------- @@ -71808,10 +72688,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.152612 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.824866 0.000000 0.088527 2 2 0 0 -3.090044 0.000000 3.502756 @@ -71833,16 +72713,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8388649427 A.U. - DMX -0.1526116885 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 0.8388649428 A.U. + DMX -0.1526116884 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8248660890 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8388649427 A.U. + Total dipole 0.8388649428 A.U. Dipole moment 2.1321981216 Debye(s) DMX -0.3879031521 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.0966163155 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1321981216 DEBYE(S) @@ -71863,8 +72743,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -71878,7 +72758,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 40.5s + Forming initial guess at 77.8s Loading old vectors from job with title : @@ -71886,7 +72766,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 40.5s + Starting SCF solution at 77.8s @@ -71901,55 +72781,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8691106732 1.46D-01 6.20D-02 38.0 - 2 -75.8703062604 8.34D-03 3.44D-03 38.0 - 3 -75.8703137958 3.75D-05 1.59D-05 38.0 - 4 -75.8703137959 3.13D-08 1.34D-08 38.1 + 1 -75.8691106732 1.46D-01 6.20D-02 77.3 + 2 -75.8703062604 8.34D-03 3.44D-03 77.3 + 3 -75.8703137958 3.75D-05 1.59D-05 77.4 + 4 -75.8703137959 3.13D-08 1.34D-08 77.5 Final RHF results ------------------ - Total SCF energy = -75.870313795879 - One-electron energy = -124.728059113515 + Total SCF energy = -75.870313795880 + One-electron energy = -124.728059113526 Two-electron energy = 38.571088077007 - Nuclear repulsion energy = 10.286657240629 + Nuclear repulsion energy = 10.286657240639 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5451 - 2 -1.4191 - 3 -0.7486 - 4 -0.5729 - 5 -0.5073 - 6 0.1969 - 7 0.3203 - 8 0.9679 - 9 1.1099 - 10 1.1655 - 11 1.2848 - 12 1.4533 - 13 1.6104 - 14 2.0066 - 15 2.0118 + 1 -20.5451 + 2 -1.4191 + 3 -0.7486 + 4 -0.5729 + 5 -0.5073 + 6 0.1969 + 7 0.3203 + 8 0.9679 + 9 1.1099 + 10 1.1655 + 11 1.2848 + 12 1.4533 + 13 1.6104 + 14 2.0066 + 15 2.0118 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.419065D+00 - MO Center= 1.5D-01, 6.0D-14, -8.1D-02, r^2= 4.4D-01 + MO Center= 1.5D-01, -1.1D-13, -8.1D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470393 1 O s 6 0.361841 1 O s 18 0.232425 3 H s 1 -0.208988 1 O s Vector 3 Occ=2.000000D+00 E=-7.486416D-01 - MO Center= -1.7D-01, -1.3D-14, -2.5D-02, r^2= 6.7D-01 + MO Center= -1.7D-01, -9.4D-17, -2.5D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501350 1 O px 7 0.263768 1 O px @@ -71957,7 +72837,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.192944 2 H s 5 -0.165282 1 O pz Vector 4 Occ=2.000000D+00 E=-5.729011D-01 - MO Center= -5.3D-02, -6.9D-14, 1.4D-01, r^2= 7.3D-01 + MO Center= -5.3D-02, 2.5D-13, 1.4D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.542276 1 O pz 9 0.392127 1 O pz @@ -71965,13 +72845,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.154533 1 O s Vector 5 Occ=2.000000D+00 E=-5.072710D-01 - MO Center= 2.6D-02, -2.3D-13, 8.9D-02, r^2= 6.0D-01 + MO Center= 2.6D-02, 5.3D-13, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643706 1 O py 8 0.506769 1 O py Vector 6 Occ=0.000000D+00 E= 1.969249D-01 - MO Center= -6.3D-01, 3.4D-15, -6.2D-01, r^2= 2.1D+00 + MO Center= -6.3D-01, -1.3D-13, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.285822 1 O s 17 -1.235227 2 H s @@ -71980,7 +72860,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.186340 1 O px Vector 7 Occ=0.000000D+00 E= 3.203454D-01 - MO Center= 6.7D-01, 6.0D-14, -6.1D-01, r^2= 2.3D+00 + MO Center= 6.7D-01, -1.1D-13, -6.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.194648 3 H s 6 -1.190850 1 O s @@ -71988,7 +72868,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.255100 1 O px 9 0.172252 1 O pz Vector 8 Occ=0.000000D+00 E= 9.678530D-01 - MO Center= -6.7D-01, 1.8D-14, -2.8D-01, r^2= 1.3D+00 + MO Center= -6.7D-01, 1.7D-14, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.110316 2 H s 17 -0.922392 2 H s @@ -71998,7 +72878,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.184723 1 O s Vector 9 Occ=0.000000D+00 E= 1.109950D+00 - MO Center= -2.8D-01, 2.1D-14, 4.3D-01, r^2= 1.3D+00 + MO Center= -2.8D-01, -3.9D-13, 4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.948255 1 O pz 6 0.916823 1 O s @@ -72008,23 +72888,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.280312 1 O dzz 13 -0.276903 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.165531D+00 - MO Center= 1.4D-02, 1.1D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.4D-02, 1.7D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038522 1 O py 4 -0.959618 1 O py Vector 11 Occ=0.000000D+00 E= 1.284850D+00 - MO Center= 1.9D-01, -2.3D-16, 2.2D-01, r^2= 1.2D+00 + MO Center= 1.9D-01, -7.2D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.489140 1 O px 6 1.087940 1 O s 19 -0.872393 3 H s 17 0.663046 2 H s 18 -0.661788 3 H s 3 -0.594245 1 O px 5 -0.557397 1 O pz 2 -0.181819 1 O s - 12 0.159071 1 O dxz 9 0.158756 1 O pz + 9 0.158756 1 O pz 12 0.159071 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.453313D+00 - MO Center= -4.5D-03, 9.3D-14, -3.2D-01, r^2= 1.4D+00 + MO Center= -4.5D-03, 7.1D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.888680 1 O s 2 -1.400046 1 O s @@ -72034,24 +72914,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.394317 2 H s 5 0.315994 1 O pz Vector 13 Occ=0.000000D+00 E= 1.610436D+00 - MO Center= 4.5D-01, -6.2D-14, -1.9D-01, r^2= 7.9D-01 + MO Center= 4.5D-01, 7.1D-14, -1.9D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.553522 1 O s 19 -1.325109 3 H s - 2 -0.829116 1 O s 7 0.735403 1 O px - 3 -0.731928 1 O px 18 0.714809 3 H s + 2 -0.829116 1 O s 3 -0.731928 1 O px + 7 0.735403 1 O px 18 0.714809 3 H s 12 -0.478030 1 O dxz 13 -0.414319 1 O dyy 5 0.373112 1 O pz 9 -0.233899 1 O pz Vector 14 Occ=0.000000D+00 E= 2.006593D+00 - MO Center= 9.9D-03, -1.7D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 9.9D-03, -1.0D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006027 1 O dzz 10 -0.572327 1 O dxx 13 -0.382262 1 O dyy 6 -0.238824 1 O s Vector 15 Occ=0.000000D+00 E= 2.011807D+00 - MO Center= 5.7D-03, -2.8D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 5.7D-03, -1.2D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.600449 1 O dxy 14 -0.660328 1 O dyz @@ -72063,9 +72943,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.958309901858 0.000000000000 -1.107202592558 - 0.000000000000 5.776095927158 0.000000000000 - -1.107202592558 0.000000000000 3.817786025300 + 1.958309901969 0.000000000000 -1.107202592553 + 0.000000000000 5.776095927124 0.000000000000 + -1.107202592553 0.000000000000 3.817786025155 Mulliken analysis of the total density -------------------------------------- @@ -72081,10 +72961,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.142596 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.839192 0.000000 0.053116 2 2 0 0 -3.049800 0.000000 3.779145 @@ -72106,19 +72986,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8512203415 A.U. + Dipole moment 0.8512203416 A.U. DMX -0.1425955492 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8391916225 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8512203415 A.U. + Total dipole 0.8512203416 A.U. - Dipole moment 2.1636026502 Debye(s) + Dipole moment 2.1636026503 Debye(s) DMX -0.3624444731 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1330284649 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1636026502 DEBYE(S) + Total dipole 2.1636026503 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -72136,8 +73016,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -72151,7 +73031,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 40.7s + Forming initial guess at 78.1s Loading old vectors from job with title : @@ -72159,7 +73039,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 40.7s + Starting SCF solution at 78.1s @@ -72174,55 +73054,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9032682645 1.37D-01 5.79D-02 38.1 - 2 -75.9043663888 8.25D-03 3.40D-03 38.1 - 3 -75.9043740979 4.05D-05 1.72D-05 38.2 - 4 -75.9043740981 3.72D-08 1.44D-08 38.2 + 1 -75.9032682645 1.37D-01 5.79D-02 77.6 + 2 -75.9043663889 8.25D-03 3.40D-03 77.6 + 3 -75.9043740980 4.05D-05 1.72D-05 77.7 + 4 -75.9043740981 3.72D-08 1.44D-08 77.8 Final RHF results ------------------ - Total SCF energy = -75.904374098079 - One-electron energy = -124.046648222126 - Two-electron energy = 38.275587770372 - Nuclear repulsion energy = 9.866686353676 + Total SCF energy = -75.904374098105 + One-electron energy = -124.046648221549 + Two-electron energy = 38.275587770120 + Nuclear repulsion energy = 9.866686353324 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5509 - 2 -1.3960 - 3 -0.7313 - 4 -0.5654 - 5 -0.5042 - 6 0.1880 - 7 0.3152 - 8 0.9551 - 9 1.1145 - 10 1.1666 - 11 1.2725 - 12 1.4468 - 13 1.5539 - 14 2.0129 - 15 2.0178 + 1 -20.5509 + 2 -1.3960 + 3 -0.7313 + 4 -0.5654 + 5 -0.5042 + 6 0.1880 + 7 0.3152 + 8 0.9551 + 9 1.1145 + 10 1.1666 + 11 1.2725 + 12 1.4468 + 13 1.5539 + 14 2.0129 + 15 2.0178 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.396038D+00 - MO Center= 1.5D-01, 6.0D-14, -7.3D-02, r^2= 4.5D-01 + MO Center= 1.5D-01, -1.1D-13, -7.3D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471982 1 O s 6 0.383767 1 O s 18 0.218308 3 H s 1 -0.209006 1 O s Vector 3 Occ=2.000000D+00 E=-7.312586D-01 - MO Center= -1.5D-01, -1.4D-14, -2.2D-02, r^2= 7.0D-01 + MO Center= -1.5D-01, 5.3D-15, -2.2D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493971 1 O px 7 0.270515 1 O px @@ -72230,7 +73110,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.183523 2 H s 5 -0.177793 1 O pz Vector 4 Occ=2.000000D+00 E=-5.654015D-01 - MO Center= -7.0D-02, -6.5D-14, 1.2D-01, r^2= 7.7D-01 + MO Center= -7.0D-02, 2.5D-13, 1.2D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.533834 1 O pz 9 0.391840 1 O pz @@ -72238,13 +73118,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.151057 1 O s 17 -0.150670 2 H s Vector 5 Occ=2.000000D+00 E=-5.041575D-01 - MO Center= 2.6D-02, -2.3D-13, 9.2D-02, r^2= 6.0D-01 + MO Center= 2.6D-02, 5.2D-13, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643321 1 O py 8 0.507262 1 O py Vector 6 Occ=0.000000D+00 E= 1.880483D-01 - MO Center= -6.6D-01, -8.3D-16, -6.1D-01, r^2= 2.1D+00 + MO Center= -6.6D-01, -1.1D-13, -6.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.205873 2 H s 6 -1.196503 1 O s @@ -72253,7 +73133,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.193656 1 O px Vector 7 Occ=0.000000D+00 E= 3.151983D-01 - MO Center= 7.1D-01, 5.9D-14, -6.2D-01, r^2= 2.3D+00 + MO Center= 7.1D-01, -1.1D-13, -6.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.114811 3 H s 6 -1.159409 1 O s @@ -72261,7 +73141,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.259812 1 O px 9 0.192195 1 O pz Vector 8 Occ=0.000000D+00 E= 9.551279D-01 - MO Center= -7.4D-01, 1.6D-14, -3.6D-01, r^2= 1.3D+00 + MO Center= -7.4D-01, 1.8D-14, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.125316 2 H s 17 -1.014585 2 H s @@ -72271,7 +73151,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.208202 1 O s Vector 9 Occ=0.000000D+00 E= 1.114509D+00 - MO Center= -2.8D-01, 5.4D-14, 4.6D-01, r^2= 1.2D+00 + MO Center= -2.8D-01, -4.8D-13, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.050926 1 O s 9 0.911637 1 O pz @@ -72281,13 +73161,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.288212 1 O dzz 16 0.243154 2 H s Vector 10 Occ=0.000000D+00 E= 1.166566D+00 - MO Center= 1.5D-02, 8.5D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.5D-02, 8.2D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038267 1 O py 4 -0.959990 1 O py Vector 11 Occ=0.000000D+00 E= 1.272517D+00 - MO Center= 2.3D-01, -2.9D-16, 2.3D-01, r^2= 1.1D+00 + MO Center= 2.3D-01, -1.0D-14, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.406483 1 O px 6 1.135216 1 O s @@ -72297,7 +73177,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.197374 1 O dxz 10 -0.166851 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.446759D+00 - MO Center= -4.6D-02, 9.3D-14, -3.2D-01, r^2= 1.3D+00 + MO Center= -4.6D-02, 6.9D-14, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.584146 1 O s 2 -1.314217 1 O s @@ -72307,7 +73187,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.377090 1 O dzz 5 0.347309 1 O pz Vector 13 Occ=0.000000D+00 E= 1.553862D+00 - MO Center= 5.0D-01, -5.6D-14, -2.1D-01, r^2= 8.5D-01 + MO Center= 5.0D-01, 6.3D-14, -2.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.738335 1 O s 19 -1.412305 3 H s @@ -72317,14 +73197,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.380250 1 O pz 9 -0.298283 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012950D+00 - MO Center= 9.6D-03, -1.5D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 9.6D-03, -1.0D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006427 1 O dzz 10 -0.579795 1 O dxx 13 -0.372339 1 O dyy 6 -0.232819 1 O s Vector 15 Occ=0.000000D+00 E= 2.017817D+00 - MO Center= 5.1D-03, -2.8D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 5.1D-03, -1.4D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.589367 1 O dxy 14 -0.686743 1 O dyz @@ -72336,9 +73216,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.108477767279 0.000000000000 -1.150468313228 - 0.000000000000 6.215856504889 0.000000000000 - -1.150468313228 0.000000000000 4.107378737610 + 2.108477767449 0.000000000000 -1.150468313255 + 0.000000000000 6.215856505261 0.000000000000 + -1.150468313255 0.000000000000 4.107378737812 Mulliken analysis of the total density -------------------------------------- @@ -72354,10 +73234,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.131655 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.852251 0.000000 0.017705 2 2 0 0 -3.007339 0.000000 4.066489 @@ -72381,17 +73261,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8623597961 A.U. DMX -0.1316545552 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8522508410 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8623597961 A.U. - Dipole moment 2.1919165335 Debye(s) - DMX -0.3346350300 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 2.1919165336 Debye(s) + DMX -0.3346350299 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1662219385 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1919165335 DEBYE(S) + Total dipole 2.1919165336 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -72409,8 +73289,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -72424,7 +73304,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 40.8s + Forming initial guess at 78.4s Loading old vectors from job with title : @@ -72432,7 +73312,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 40.8s + Starting SCF solution at 78.4s @@ -72447,55 +73327,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9258034773 1.28D-01 5.28D-02 38.2 - 2 -75.9268089079 8.16D-03 3.32D-03 38.3 - 3 -75.9268167264 4.39D-05 1.81D-05 38.3 - 4 -75.9268167266 4.35D-08 1.67D-08 38.4 + 1 -75.9258034773 1.28D-01 5.28D-02 77.9 + 2 -75.9268089079 8.16D-03 3.32D-03 77.9 + 3 -75.9268167264 4.39D-05 1.81D-05 78.0 + 4 -75.9268167266 4.35D-08 1.67D-08 78.1 Final RHF results ------------------ - Total SCF energy = -75.926816726589 - One-electron energy = -123.403764392685 - Two-electron energy = 37.996172779029 - Nuclear repulsion energy = 9.480774887067 + Total SCF energy = -75.926816726577 + One-electron energy = -123.403764393181 + Two-electron energy = 37.996172779247 + Nuclear repulsion energy = 9.480774887357 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5570 - 2 -1.3746 - 3 -0.7147 - 4 -0.5579 - 5 -0.5014 - 6 0.1788 - 7 0.3095 - 8 0.9441 - 9 1.1185 - 10 1.1673 - 11 1.2574 - 12 1.4395 - 13 1.5035 - 14 2.0196 - 15 2.0242 + 1 -20.5570 + 2 -1.3746 + 3 -0.7147 + 4 -0.5579 + 5 -0.5014 + 6 0.1788 + 7 0.3095 + 8 0.9441 + 9 1.1185 + 10 1.1673 + 11 1.2574 + 12 1.4395 + 13 1.5035 + 14 2.0196 + 15 2.0242 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.374644D+00 - MO Center= 1.4D-01, 6.1D-14, -6.4D-02, r^2= 4.6D-01 + MO Center= 1.4D-01, -1.1D-13, -6.4D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473575 1 O s 6 0.403684 1 O s 1 -0.209357 1 O s 18 0.205062 3 H s Vector 3 Occ=2.000000D+00 E=-7.146946D-01 - MO Center= -1.3D-01, -1.5D-14, -1.9D-02, r^2= 7.2D-01 + MO Center= -1.3D-01, 1.1D-14, -1.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486587 1 O px 7 0.276073 1 O px @@ -72503,7 +73383,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.190066 1 O pz 16 -0.173965 2 H s Vector 4 Occ=2.000000D+00 E=-5.578853D-01 - MO Center= -8.8D-02, -6.0D-14, 9.5D-02, r^2= 8.0D-01 + MO Center= -8.8D-02, 2.5D-13, 9.5D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.525033 1 O pz 9 0.390541 1 O pz @@ -72511,13 +73391,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.165466 2 H s Vector 5 Occ=2.000000D+00 E=-5.014436D-01 - MO Center= 2.6D-02, -2.4D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= 2.6D-02, 5.0D-13, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643332 1 O py 8 0.507325 1 O py Vector 6 Occ=0.000000D+00 E= 1.787895D-01 - MO Center= -6.8D-01, -4.1D-15, -6.1D-01, r^2= 2.0D+00 + MO Center= -6.8D-01, -9.9D-14, -6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.174242 2 H s 6 -1.112381 1 O s @@ -72526,7 +73406,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.200114 1 O px Vector 7 Occ=0.000000D+00 E= 3.094852D-01 - MO Center= 7.5D-01, 5.7D-14, -6.2D-01, r^2= 2.2D+00 + MO Center= 7.5D-01, -1.1D-13, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.036992 3 H s 6 -1.123677 1 O s @@ -72534,7 +73414,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.264980 1 O px 9 0.209981 1 O pz Vector 8 Occ=0.000000D+00 E= 9.440759D-01 - MO Center= -8.1D-01, 1.3D-14, -4.2D-01, r^2= 1.3D+00 + MO Center= -8.1D-01, 1.9D-14, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.134531 2 H s 17 -1.086838 2 H s @@ -72544,7 +73424,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.203786 1 O pz 3 0.154117 1 O px Vector 9 Occ=0.000000D+00 E= 1.118495D+00 - MO Center= -2.8D-01, 9.4D-14, 4.7D-01, r^2= 1.2D+00 + MO Center= -2.8D-01, -5.8D-13, 4.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.184786 1 O s 9 0.870898 1 O pz @@ -72554,13 +73434,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.296032 1 O dzz 10 -0.238008 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167260D+00 - MO Center= 1.6D-02, 4.5D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.6D-02, 1.8D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038222 1 O py 4 -0.960072 1 O py Vector 11 Occ=0.000000D+00 E= 1.257361D+00 - MO Center= 2.8D-01, 4.3D-15, 2.3D-01, r^2= 1.1D+00 + MO Center= 2.8D-01, -2.1D-14, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.287421 1 O px 6 1.137849 1 O s @@ -72570,7 +73450,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.232916 1 O dxz 10 -0.186525 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.439474D+00 - MO Center= -1.0D-01, 8.9D-14, -2.9D-01, r^2= 1.2D+00 + MO Center= -1.0D-01, 5.6D-14, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.137889 1 O s 2 -1.164238 1 O s @@ -72580,7 +73460,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.411658 2 H s 5 0.353911 1 O pz Vector 13 Occ=0.000000D+00 E= 1.503461D+00 - MO Center= 5.5D-01, -4.6D-14, -2.4D-01, r^2= 9.4D-01 + MO Center= 5.5D-01, 6.4D-14, -2.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.131108 1 O s 19 -1.534459 3 H s @@ -72590,14 +73470,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.367889 1 O dyy 12 -0.307202 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.019630D+00 - MO Center= 9.2D-03, -1.3D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 9.2D-03, -9.9D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006142 1 O dzz 10 -0.586348 1 O dxx 13 -0.364601 1 O dyy 6 -0.221555 1 O s Vector 15 Occ=0.000000D+00 E= 2.024245D+00 - MO Center= 4.7D-03, -2.8D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 4.7D-03, -1.5D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.580427 1 O dxy 14 -0.707204 1 O dyz @@ -72609,9 +73489,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.264431475186 0.000000000000 -1.193734032412 - 0.000000000000 6.672444065609 0.000000000000 - -1.193734032412 0.000000000000 4.408012590423 + 2.264431475014 0.000000000000 -1.193734032360 + 0.000000000000 6.672444065231 0.000000000000 + -1.193734032360 0.000000000000 4.408012590217 Mulliken analysis of the total density -------------------------------------- @@ -72627,10 +73507,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.119971 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.863891 0.000000 -0.017705 2 2 0 0 -2.963249 0.000000 4.364789 @@ -72654,17 +73534,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8721817511 A.U. DMX -0.1199714659 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8638911126 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8721817511 A.U. - Dipole moment 2.2168816418 Debye(s) + Dipole moment 2.2168816417 Debye(s) DMX -0.3049393545 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1958087812 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2168816418 DEBYE(S) + Total dipole 2.2168816417 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -72682,8 +73562,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -72697,7 +73577,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 41.0s + Forming initial guess at 78.7s Loading old vectors from job with title : @@ -72705,7 +73585,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 41.0s + Starting SCF solution at 78.7s @@ -72720,55 +73600,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9391635646 1.20D-01 4.60D-02 38.4 - 2 -75.9400825468 8.03D-03 3.23D-03 38.4 - 3 -75.9400904470 4.76D-05 1.95D-05 38.5 - 4 -75.9400904472 5.03D-08 1.86D-08 38.5 + 1 -75.9391635646 1.20D-01 4.60D-02 78.2 + 2 -75.9400825468 8.03D-03 3.23D-03 78.2 + 3 -75.9400904470 4.76D-05 1.95D-05 78.3 + 4 -75.9400904472 5.03D-08 1.86D-08 78.4 Final RHF results ------------------ Total SCF energy = -75.940090447203 - One-electron energy = -122.796455370302 - Two-electron energy = 37.731528269266 - Nuclear repulsion energy = 9.124836653834 + One-electron energy = -122.796455370248 + Two-electron energy = 37.731528269249 + Nuclear repulsion energy = 9.124836653796 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5634 - 2 -1.3549 - 3 -0.6989 - 4 -0.5504 - 5 -0.4991 - 6 0.1692 - 7 0.3032 - 8 0.9349 - 9 1.1214 - 10 1.1677 - 11 1.2380 - 12 1.4286 - 13 1.4650 - 14 2.0264 - 15 2.0309 + 1 -20.5634 + 2 -1.3549 + 3 -0.6989 + 4 -0.5504 + 5 -0.4991 + 6 0.1692 + 7 0.3032 + 8 0.9349 + 9 1.1214 + 10 1.1677 + 11 1.2380 + 12 1.4286 + 13 1.4650 + 14 2.0264 + 15 2.0309 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.354906D+00 - MO Center= 1.4D-01, 6.1D-14, -5.4D-02, r^2= 4.7D-01 + MO Center= 1.4D-01, -1.1D-13, -5.4D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475280 1 O s 6 0.421654 1 O s 1 -0.209970 1 O s 18 0.192602 3 H s Vector 3 Occ=2.000000D+00 E=-6.989259D-01 - MO Center= -1.1D-01, -1.5D-14, -1.8D-02, r^2= 7.5D-01 + MO Center= -1.1D-01, 1.8D-14, -1.8D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.479190 1 O px 7 0.280549 1 O px @@ -72776,7 +73656,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.201993 1 O pz 16 -0.164332 2 H s Vector 4 Occ=2.000000D+00 E=-5.503652D-01 - MO Center= -1.1D-01, -5.6D-14, 7.1D-02, r^2= 8.4D-01 + MO Center= -1.1D-01, 2.5D-13, 7.1D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.515922 1 O pz 9 0.388328 1 O pz @@ -72784,13 +73664,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.180513 2 H s Vector 5 Occ=2.000000D+00 E=-4.991220D-01 - MO Center= 2.5D-02, -2.5D-13, 9.9D-02, r^2= 6.0D-01 + MO Center= 2.5D-02, 4.9D-13, 9.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643691 1 O py 8 0.507010 1 O py Vector 6 Occ=0.000000D+00 E= 1.692369D-01 - MO Center= -6.9D-01, -6.5D-15, -6.0D-01, r^2= 2.0D+00 + MO Center= -6.9D-01, -8.6D-14, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.141126 2 H s 6 -1.033535 1 O s @@ -72799,7 +73679,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.205713 1 O px Vector 7 Occ=0.000000D+00 E= 3.031624D-01 - MO Center= 7.8D-01, 5.5D-14, -6.3D-01, r^2= 2.1D+00 + MO Center= 7.8D-01, -1.1D-13, -6.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.960992 3 H s 6 -1.084233 1 O s @@ -72807,17 +73687,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.270602 1 O px 9 0.225617 1 O pz Vector 8 Occ=0.000000D+00 E= 9.348848D-01 - MO Center= -8.7D-01, 1.1D-14, -4.8D-01, r^2= 1.3D+00 + MO Center= -8.7D-01, 1.9D-14, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.144239 2 H s 16 -1.141029 2 H s + 16 -1.141029 2 H s 17 1.144239 2 H s 6 -0.613401 1 O s 12 -0.244744 1 O dxz 2 0.234992 1 O s 5 -0.215357 1 O pz 18 0.201950 3 H s 9 0.197436 1 O pz 3 -0.163272 1 O px Vector 9 Occ=0.000000D+00 E= 1.121391D+00 - MO Center= -2.6D-01, 1.4D-13, 4.8D-01, r^2= 1.2D+00 + MO Center= -2.6D-01, -6.7D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.309249 1 O s 9 0.826976 1 O pz @@ -72827,13 +73707,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.303233 1 O dzz 10 -0.244357 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167670D+00 - MO Center= 1.6D-02, -1.7D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.6D-02, 2.9D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038363 1 O py 4 -0.959899 1 O py Vector 11 Occ=0.000000D+00 E= 1.238017D+00 - MO Center= 3.3D-01, 1.8D-14, 2.0D-01, r^2= 9.9D-01 + MO Center= 3.3D-01, -4.0D-14, 2.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.121805 1 O px 6 1.100759 1 O s @@ -72843,7 +73723,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.252849 1 O s 10 -0.204586 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.428617D+00 - MO Center= -1.2D-01, 7.1D-14, -2.0D-01, r^2= 1.1D+00 + MO Center= -1.2D-01, 1.9D-14, -2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.170635 1 O s 9 -0.851507 1 O pz @@ -72853,7 +73733,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.391770 2 H s 5 0.280648 1 O pz Vector 13 Occ=0.000000D+00 E= 1.465004D+00 - MO Center= 5.6D-01, -2.0D-14, -3.1D-01, r^2= 1.1D+00 + MO Center= 5.6D-01, 9.1D-14, -3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.895770 1 O s 19 -1.650440 3 H s @@ -72863,14 +73743,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.340867 1 O dxx 15 -0.322356 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.026427D+00 - MO Center= 8.9D-03, -1.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 8.9D-03, -9.8D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.005302 1 O dzz 10 -0.592655 1 O dxx 13 -0.358052 1 O dyy 6 -0.207387 1 O s Vector 15 Occ=0.000000D+00 E= 2.030917D+00 - MO Center= 4.5D-03, -2.9D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 4.5D-03, -1.7D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.573282 1 O dxy 14 -0.723062 1 O dyz @@ -72882,9 +73762,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.426171025580 0.000000000000 -1.236999750108 - 0.000000000000 7.145858609319 0.000000000000 - -1.236999750108 0.000000000000 4.719687583740 + 2.426171025459 0.000000000000 -1.236999750089 + 0.000000000000 7.145858609366 0.000000000000 + -1.236999750089 0.000000000000 4.719687583907 Mulliken analysis of the total density -------------------------------------- @@ -72900,10 +73780,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.107725 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.874008 0.000000 -0.053116 2 2 0 0 -2.918052 0.000000 4.674044 @@ -72927,15 +73807,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8806220978 A.U. DMX -0.1077245665 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8740084078 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8806220978 A.U. Dipole moment 2.2383350253 Debye(s) DMX -0.2738106059 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2215245751 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2215245750 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2383350253 DEBYE(S) @@ -72955,8 +73835,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -72970,7 +73850,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 41.1s + Forming initial guess at 79.0s Loading old vectors from job with title : @@ -72978,7 +73858,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 41.1s + Starting SCF solution at 79.0s @@ -72993,55 +73873,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9452910152 1.13D-01 3.32D-02 38.5 - 2 -75.9461303877 7.90D-03 3.11D-03 38.6 - 3 -75.9461383131 5.18D-05 2.02D-05 38.6 - 4 -75.9461383134 5.61D-08 1.87D-08 38.6 + 1 -75.9452910152 1.13D-01 3.32D-02 78.5 + 2 -75.9461303877 7.90D-03 3.11D-03 78.5 + 3 -75.9461383131 5.18D-05 2.02D-05 78.6 + 4 -75.9461383134 5.61D-08 1.87D-08 78.7 Final RHF results ------------------ - Total SCF energy = -75.946138313400 - One-electron energy = -122.222020592502 - Two-electron energy = 37.480456050941 - Nuclear repulsion energy = 8.795426228162 + Total SCF energy = -75.946138313402 + One-electron energy = -122.222020591957 + Two-electron energy = 37.480456050713 + Nuclear repulsion energy = 8.795426227842 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5698 - 2 -1.3368 - 3 -0.6839 - 4 -0.5429 - 5 -0.4972 - 6 0.1595 - 7 0.2962 - 8 0.9276 - 9 1.1227 - 10 1.1678 - 11 1.2139 - 12 1.4096 - 13 1.4449 - 14 2.0332 - 15 2.0377 + 1 -20.5698 + 2 -1.3368 + 3 -0.6839 + 4 -0.5429 + 5 -0.4972 + 6 0.1595 + 7 0.2962 + 8 0.9276 + 9 1.1227 + 10 1.1678 + 11 1.2139 + 12 1.4096 + 13 1.4449 + 14 2.0332 + 15 2.0377 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.336815D+00 - MO Center= 1.3D-01, 6.2D-14, -4.4D-02, r^2= 4.8D-01 + MO Center= 1.3D-01, -1.1D-13, -4.4D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477162 1 O s 6 0.437771 1 O s 1 -0.210785 1 O s 18 0.180844 3 H s Vector 3 Occ=2.000000D+00 E=-6.839237D-01 - MO Center= -8.9D-02, -1.6D-14, -1.6D-02, r^2= 7.7D-01 + MO Center= -8.9D-02, 2.4D-14, -1.6D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.471783 1 O px 7 0.284059 1 O px @@ -73049,7 +73929,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.213464 1 O pz 16 -0.154694 2 H s Vector 4 Occ=2.000000D+00 E=-5.428578D-01 - MO Center= -1.3D-01, -5.0D-14, 4.7D-02, r^2= 8.8D-01 + MO Center= -1.3D-01, 2.5D-13, 4.7D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.506564 1 O pz 9 0.385312 1 O pz @@ -73057,13 +73937,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.195685 2 H s Vector 5 Occ=2.000000D+00 E=-4.971822D-01 - MO Center= 2.5D-02, -2.5D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 2.5D-02, 4.8D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644351 1 O py 8 0.506365 1 O py Vector 6 Occ=0.000000D+00 E= 1.594778D-01 - MO Center= -7.0D-01, -8.2D-15, -5.9D-01, r^2= 2.0D+00 + MO Center= -7.0D-01, -7.4D-14, -5.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.107253 2 H s 6 -0.959905 1 O s @@ -73072,7 +73952,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.210481 1 O px 16 0.156763 2 H s Vector 7 Occ=0.000000D+00 E= 2.961955D-01 - MO Center= 8.0D-01, 5.3D-14, -6.3D-01, r^2= 2.1D+00 + MO Center= 8.0D-01, -1.1D-13, -6.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.886675 3 H s 6 -1.041736 1 O s @@ -73080,7 +73960,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.276643 1 O px 9 0.239142 1 O pz Vector 8 Occ=0.000000D+00 E= 9.275897D-01 - MO Center= -9.2D-01, 9.3D-15, -5.3D-01, r^2= 1.2D+00 + MO Center= -9.2D-01, 1.9D-14, -5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.190175 2 H s 16 -1.146407 2 H s @@ -73090,7 +73970,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.169455 1 O px Vector 9 Occ=0.000000D+00 E= 1.122706D+00 - MO Center= -2.4D-01, 1.9D-13, 4.6D-01, r^2= 1.3D+00 + MO Center= -2.4D-01, -7.5D-13, 4.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.410175 1 O s 2 -0.839044 1 O s @@ -73100,13 +73980,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.307963 1 O dzz 10 -0.245745 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167847D+00 - MO Center= 1.7D-02, -1.1D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.7D-02, 3.9D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038668 1 O py 4 -0.959506 1 O py Vector 11 Occ=0.000000D+00 E= 1.213884D+00 - MO Center= 3.8D-01, 6.7D-14, 1.7D-01, r^2= 9.3D-01 + MO Center= 3.8D-01, -7.0D-14, 1.7D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.056770 1 O s 18 -0.972251 3 H s @@ -73116,17 +73996,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.192507 1 O px Vector 12 Occ=0.000000D+00 E= 1.409601D+00 - MO Center= 4.4D-02, 2.5D-14, -5.8D-02, r^2= 1.1D+00 + MO Center= 4.4D-02, -1.8D-14, -5.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.054266 1 O px 3 -0.924803 1 O px 6 -0.632480 1 O s 19 -0.575150 3 H s 18 0.537190 3 H s 17 0.473937 2 H s - 9 0.445039 1 O pz 16 0.295887 2 H s - 10 0.294932 1 O dxx 2 0.204832 1 O s + 9 0.445039 1 O pz 10 0.294932 1 O dxx + 16 0.295887 2 H s 2 0.204832 1 O s Vector 13 Occ=0.000000D+00 E= 1.444859D+00 - MO Center= 3.5D-01, 3.0D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= 3.5D-01, 1.2D-13, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.399090 1 O s 19 -1.489852 3 H s @@ -73136,14 +74016,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.333515 1 O dyy 3 -0.326192 1 O px Vector 14 Occ=0.000000D+00 E= 2.033178D+00 - MO Center= 8.6D-03, -9.6D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 8.6D-03, -9.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003985 1 O dzz 10 -0.599141 1 O dxx 13 -0.351978 1 O dyy 6 -0.191867 1 O s Vector 15 Occ=0.000000D+00 E= 2.037671D+00 - MO Center= 4.5D-03, -2.9D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 4.5D-03, -1.7D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.567625 1 O dxy 14 -0.735328 1 O dyz @@ -73155,9 +74035,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.593696418459 0.000000000000 -1.280265466318 - 0.000000000000 7.636100136020 0.000000000000 - -1.280265466318 0.000000000000 5.042403717561 + 2.593696418395 0.000000000000 -1.280265466331 + 0.000000000000 7.636100136521 0.000000000000 + -1.280265466331 0.000000000000 5.042403718126 Mulliken analysis of the total density -------------------------------------- @@ -73173,10 +74053,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.095084 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.882547 0.000000 -0.088527 2 2 0 0 -2.872184 0.000000 4.994254 @@ -73200,17 +74080,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8876546283 A.U. DMX -0.0950843897 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8825472780 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8876546283 A.U. - Dipole moment 2.2562100699 Debye(s) + Dipole moment 2.2562100698 Debye(s) DMX -0.2416822384 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2432283823 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2562100699 DEBYE(S) + Total dipole 2.2562100698 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -73228,8 +74108,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -73243,7 +74123,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 41.3s + Forming initial guess at 79.3s Loading old vectors from job with title : @@ -73251,7 +74131,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 41.3s + Starting SCF solution at 79.3s @@ -73266,55 +74146,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9457324035 1.05D-01 4.14D-02 38.7 - 2 -75.9464989435 7.74D-03 3.00D-03 38.7 - 3 -75.9465068667 5.56D-05 2.15D-05 38.7 - 4 -75.9465068670 6.44D-08 2.08D-08 38.8 + 1 -75.9457324035 1.05D-01 4.14D-02 78.8 + 2 -75.9464989435 7.74D-03 3.00D-03 78.8 + 3 -75.9465068667 5.56D-05 2.15D-05 78.9 + 4 -75.9465068670 6.44D-08 2.08D-08 79.0 Final RHF results ------------------ Total SCF energy = -75.946506867046 - One-electron energy = -121.677999156412 - Two-electron energy = 37.241875910303 - Nuclear repulsion energy = 8.489616379063 + One-electron energy = -121.677999156781 + Two-electron energy = 37.241875910480 + Nuclear repulsion energy = 8.489616379255 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5761 - 2 -1.3203 - 3 -0.6697 - 4 -0.5354 - 5 -0.4956 - 6 0.1496 - 7 0.2886 - 8 0.9221 - 9 1.1216 - 10 1.1678 - 11 1.1864 - 12 1.3897 - 13 1.4355 - 14 2.0398 - 15 2.0444 + 1 -20.5761 + 2 -1.3203 + 3 -0.6697 + 4 -0.5354 + 5 -0.4956 + 6 0.1496 + 7 0.2886 + 8 0.9221 + 9 1.1216 + 10 1.1678 + 11 1.1864 + 12 1.3897 + 13 1.4355 + 14 2.0398 + 15 2.0444 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.320330D+00 - MO Center= 1.2D-01, 6.2D-14, -3.3D-02, r^2= 4.9D-01 + MO Center= 1.2D-01, -1.1D-13, -3.3D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479251 1 O s 6 0.452147 1 O s 1 -0.211751 1 O s 18 0.169713 3 H s Vector 3 Occ=2.000000D+00 E=-6.696546D-01 - MO Center= -6.3D-02, -1.7D-14, -1.6D-02, r^2= 8.0D-01 + MO Center= -6.3D-02, 3.1D-14, -1.6D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.464381 1 O px 7 0.286721 1 O px @@ -73322,7 +74202,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.224375 1 O pz Vector 4 Occ=2.000000D+00 E=-5.353829D-01 - MO Center= -1.5D-01, -4.5D-14, 2.3D-02, r^2= 9.1D-01 + MO Center= -1.5D-01, 2.5D-13, 2.3D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.497036 1 O pz 9 0.381608 1 O pz @@ -73330,13 +74210,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.206136 2 H s 3 0.155770 1 O px Vector 5 Occ=2.000000D+00 E=-4.956095D-01 - MO Center= 2.5D-02, -2.6D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= 2.5D-02, 4.7D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645268 1 O py 8 0.505438 1 O py Vector 6 Occ=0.000000D+00 E= 1.495951D-01 - MO Center= -7.1D-01, -9.3D-15, -5.8D-01, r^2= 2.0D+00 + MO Center= -7.1D-01, -6.3D-14, -5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.073256 2 H s 6 -0.891330 1 O s @@ -73345,7 +74225,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.214467 1 O px 16 0.166223 2 H s Vector 7 Occ=0.000000D+00 E= 2.885630D-01 - MO Center= 8.2D-01, 5.0D-14, -6.3D-01, r^2= 2.0D+00 + MO Center= 8.2D-01, -1.1D-13, -6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.813963 3 H s 6 -0.996869 1 O s @@ -73353,7 +74233,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.283037 1 O px 9 0.250617 1 O pz Vector 8 Occ=0.000000D+00 E= 9.221405D-01 - MO Center= -9.8D-01, 7.3D-15, -5.8D-01, r^2= 1.2D+00 + MO Center= -9.8D-01, 1.9D-14, -5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.226960 2 H s 16 -1.151520 2 H s @@ -73362,7 +74242,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.197855 1 O pz 3 -0.173358 1 O px Vector 9 Occ=0.000000D+00 E= 1.121578D+00 - MO Center= -1.9D-01, 2.3D-13, 3.9D-01, r^2= 1.4D+00 + MO Center= -1.9D-01, -7.3D-13, 3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.452037 1 O s 2 -0.854747 1 O s @@ -73372,13 +74252,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.304075 1 O dzz 17 -0.301991 2 H s Vector 10 Occ=0.000000D+00 E= 1.167835D+00 - MO Center= 1.7D-02, -2.8D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.7D-02, 3.7D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039116 1 O py 4 -0.958925 1 O py Vector 11 Occ=0.000000D+00 E= 1.186403D+00 - MO Center= 4.2D-01, 2.1D-13, 1.6D-01, r^2= 9.0D-01 + MO Center= 4.2D-01, -8.8D-14, 1.6D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.090047 1 O s 18 -0.963249 3 H s @@ -73388,7 +74268,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.151379 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.389686D+00 - MO Center= 1.5D-01, 7.7D-15, 2.4D-02, r^2= 1.2D+00 + MO Center= 1.5D-01, -2.1D-14, 2.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.264600 1 O px 3 -0.990747 1 O px @@ -73397,7 +74277,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.196244 1 O pz 6 0.159660 1 O s Vector 13 Occ=0.000000D+00 E= 1.435535D+00 - MO Center= 2.0D-01, 5.1D-14, -4.1D-01, r^2= 1.3D+00 + MO Center= 2.0D-01, 1.2D-13, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.295860 1 O s 2 -1.366034 1 O s @@ -73407,14 +74287,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.362080 2 H s 13 -0.292396 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.039752D+00 - MO Center= 8.3D-03, -8.6D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= 8.3D-03, -9.5D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.002234 1 O dzz 10 -0.606084 1 O dxx 13 -0.345850 1 O dyy 6 -0.176005 1 O s Vector 15 Occ=0.000000D+00 E= 2.044368D+00 - MO Center= 4.5D-03, -3.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 4.5D-03, -1.8D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.563195 1 O dxy 14 -0.744770 1 O dyz @@ -73422,13 +74302,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.767007653824 0.000000000000 -1.323531181042 - 0.000000000000 8.143168645710 0.000000000000 - -1.323531181042 0.000000000000 5.376160991885 + 2.767007653371 0.000000000000 -1.323531180976 + 0.000000000000 8.143168645381 0.000000000000 + -1.323531180976 0.000000000000 5.376160992010 Mulliken analysis of the total density -------------------------------------- @@ -73444,10 +74324,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.082214 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.889498 0.000000 -0.123938 2 2 0 0 -2.825989 0.000000 5.325420 @@ -73467,21 +74347,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8932891901 A.U. DMX -0.0822140752 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8894978488 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8932891901 A.U. - Dipole moment 2.2705318058 Debye(s) + Dipole moment 2.2705318057 Debye(s) DMX -0.2089689147 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2608951046 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2608951045 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2705318058 DEBYE(S) + Total dipole 2.2705318057 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -73499,8 +74379,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -73514,7 +74394,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 41.4s + Forming initial guess at 79.6s Loading old vectors from job with title : @@ -73522,7 +74402,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 41.4s + Starting SCF solution at 79.6s @@ -73537,55 +74417,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9417210727 9.87D-02 3.98D-02 38.8 - 2 -75.9424212412 7.55D-03 2.86D-03 38.8 - 3 -75.9424290958 1.41D-05 5.45D-06 38.9 - 4 -75.9424290958 4.03D-08 1.64D-08 38.9 + 1 -75.9417210727 9.87D-02 3.98D-02 79.1 + 2 -75.9424212412 7.55D-03 2.86D-03 79.1 + 3 -75.9424290958 1.41D-05 5.45D-06 79.2 + 4 -75.9424290958 4.03D-08 1.64D-08 79.3 Final RHF results ------------------ - Total SCF energy = -75.942429095831 - One-electron energy = -121.162152842977 - Two-electron energy = 37.014820873647 - Nuclear repulsion energy = 8.204902873498 + Total SCF energy = -75.942429095828 + One-electron energy = -121.162152842883 + Two-electron energy = 37.014820873625 + Nuclear repulsion energy = 8.204902873431 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5824 - 2 -1.3054 - 3 -0.6561 - 4 -0.5280 - 5 -0.4944 - 6 0.1397 - 7 0.2803 - 8 0.9184 - 9 1.1154 - 10 1.1602 - 11 1.1677 - 12 1.3750 - 13 1.4289 - 14 2.0460 - 15 2.0509 + 1 -20.5824 + 2 -1.3054 + 3 -0.6561 + 4 -0.5280 + 5 -0.4944 + 6 0.1397 + 7 0.2803 + 8 0.9184 + 9 1.1154 + 10 1.1602 + 11 1.1677 + 12 1.3750 + 13 1.4289 + 14 2.0460 + 15 2.0509 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.305392D+00 - MO Center= 1.2D-01, 6.2D-14, -2.2D-02, r^2= 5.0D-01 + MO Center= 1.2D-01, -1.1D-13, -2.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481549 1 O s 6 0.464898 1 O s 1 -0.212823 1 O s 18 0.159148 3 H s Vector 3 Occ=2.000000D+00 E=-6.560804D-01 - MO Center= -3.6D-02, -1.7D-14, -1.7D-02, r^2= 8.2D-01 + MO Center= -3.6D-02, 3.8D-14, -1.7D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.457010 1 O px 7 0.288646 1 O px @@ -73593,21 +74473,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.232373 1 O s Vector 4 Occ=2.000000D+00 E=-5.279618D-01 - MO Center= -1.8D-01, -3.8D-14, -6.2D-04, r^2= 9.5D-01 + MO Center= -1.8D-01, 2.5D-13, -6.2D-04, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.487425 1 O pz 9 0.377337 1 O pz - 17 -0.225884 2 H s 6 0.225194 1 O s + 6 0.225194 1 O s 17 -0.225884 2 H s 16 -0.209078 2 H s 3 0.164501 1 O px Vector 5 Occ=2.000000D+00 E=-4.943854D-01 - MO Center= 2.5D-02, -2.7D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 2.5D-02, 4.6D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646401 1 O py 8 0.504271 1 O py Vector 6 Occ=0.000000D+00 E= 1.396644D-01 - MO Center= -7.2D-01, -9.9D-15, -5.8D-01, r^2= 1.9D+00 + MO Center= -7.2D-01, -5.4D-14, -5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.039656 2 H s 6 -0.827579 1 O s @@ -73616,7 +74496,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.217733 1 O px 16 0.174952 2 H s Vector 7 Occ=0.000000D+00 E= 2.802598D-01 - MO Center= 8.3D-01, 4.7D-14, -6.2D-01, r^2= 2.0D+00 + MO Center= 8.3D-01, -1.0D-13, -6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.742825 3 H s 6 -0.950305 1 O s @@ -73624,7 +74504,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.289695 1 O px 9 0.260122 1 O pz Vector 8 Occ=0.000000D+00 E= 9.184362D-01 - MO Center= -1.0D+00, 5.5D-15, -6.3D-01, r^2= 1.2D+00 + MO Center= -1.0D+00, 2.0D-14, -6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.256196 2 H s 16 -1.156818 2 H s @@ -73633,7 +74513,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.201560 1 O pz 3 -0.175362 1 O px Vector 9 Occ=0.000000D+00 E= 1.115429D+00 - MO Center= -3.8D-02, 1.7D-13, 2.0D-01, r^2= 1.5D+00 + MO Center= -3.8D-02, -4.7D-13, 2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.316940 1 O s 18 0.903510 3 H s @@ -73643,7 +74523,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.268840 1 O dzz 17 -0.250553 2 H s Vector 10 Occ=0.000000D+00 E= 1.160237D+00 - MO Center= 3.7D-01, -2.7D-13, 2.8D-01, r^2= 9.6D-01 + MO Center= 3.7D-01, -1.4D-12, 2.8D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.340980 1 O s 18 -0.804812 3 H s @@ -73653,13 +74533,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.222829 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.167671D+00 - MO Center= 1.8D-02, 2.7D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.8D-02, 1.4D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039685 1 O py 4 -0.958187 1 O py Vector 12 Occ=0.000000D+00 E= 1.375036D+00 - MO Center= 1.7D-01, 3.6D-15, 8.7D-02, r^2= 1.2D+00 + MO Center= 1.7D-01, -1.9D-14, 8.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.353196 1 O px 3 -1.002321 1 O px @@ -73668,7 +74548,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.200752 2 H s 2 -0.174927 1 O s Vector 13 Occ=0.000000D+00 E= 1.428866D+00 - MO Center= 1.2D-01, 5.4D-14, -4.0D-01, r^2= 1.3D+00 + MO Center= 1.2D-01, 1.2D-13, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.107517 1 O s 2 -1.304454 1 O s @@ -73678,14 +74558,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.342904 1 O px 13 -0.266636 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.046050D+00 - MO Center= 8.1D-03, -7.0D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= 8.1D-03, -9.2D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000068 1 O dzz 10 -0.613672 1 O dxx 13 -0.339265 1 O dyy 6 -0.160440 1 O s Vector 15 Occ=0.000000D+00 E= 2.050893D+00 - MO Center= 4.7D-03, -3.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 4.7D-03, -1.8D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.559771 1 O dxy 14 -0.751977 1 O dyz @@ -73697,9 +74577,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.946104731676 0.000000000000 -1.366796894278 - 0.000000000000 8.667064138390 0.000000000000 - -1.366796894278 0.000000000000 5.720959406714 + 2.946104731273 0.000000000000 -1.366796894244 + 0.000000000000 8.667064138534 0.000000000000 + -1.366796894244 0.000000000000 5.720959407261 Mulliken analysis of the total density -------------------------------------- @@ -73715,10 +74595,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.069271 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.894891 0.000000 -0.159349 2 2 0 0 -2.779717 0.000000 5.667541 @@ -73740,19 +74620,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8975682816 A.U. + Dipole moment 0.8975682815 A.U. DMX -0.0692705225 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8948912866 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8948912865 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8975682816 A.U. + Total dipole 0.8975682815 A.U. - Dipole moment 2.2814082535 Debye(s) + Dipole moment 2.2814082534 Debye(s) DMX -0.1760694368 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2746039595 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2746039594 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2814082535 DEBYE(S) + Total dipole 2.2814082534 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -73770,8 +74650,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -73785,7 +74665,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 41.6s + Forming initial guess at 79.9s Loading old vectors from job with title : @@ -73793,7 +74673,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 41.6s + Starting SCF solution at 79.9s @@ -73808,55 +74688,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9342412115 9.26D-02 3.64D-02 39.0 - 2 -75.9348808942 7.35D-03 2.69D-03 39.0 - 3 -75.9348886843 1.44D-05 6.23D-06 39.0 - 4 -75.9348886843 5.59D-08 1.99D-08 39.1 + 1 -75.9342412114 9.26D-02 3.64D-02 79.4 + 2 -75.9348808941 7.35D-03 2.69D-03 79.4 + 3 -75.9348886842 1.44D-05 6.23D-06 79.5 + 4 -75.9348886843 5.59D-08 1.99D-08 79.6 Final RHF results ------------------ - Total SCF energy = -75.934888684267 - One-electron energy = -120.672447896343 - Two-electron energy = 36.798429486395 - Nuclear repulsion energy = 7.939129725681 + Total SCF energy = -75.934888684255 + One-electron energy = -120.672447895834 + Two-electron energy = 36.798429486193 + Nuclear repulsion energy = 7.939129725387 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5886 - 2 -1.2919 - 3 -0.6432 - 4 -0.5206 - 5 -0.4935 - 6 0.1298 - 7 0.2713 - 8 0.9163 - 9 1.0989 - 10 1.1432 - 11 1.1674 - 12 1.3653 - 13 1.4228 - 14 2.0520 - 15 2.0572 + 1 -20.5886 + 2 -1.2919 + 3 -0.6432 + 4 -0.5206 + 5 -0.4935 + 6 0.1298 + 7 0.2713 + 8 0.9163 + 9 1.0989 + 10 1.1432 + 11 1.1674 + 12 1.3653 + 13 1.4228 + 14 2.0520 + 15 2.0572 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.291927D+00 - MO Center= 1.1D-01, 6.2D-14, -1.1D-02, r^2= 5.1D-01 + MO Center= 1.1D-01, -1.1D-13, -1.1D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.484043 1 O s 6 0.476146 1 O s 1 -0.213964 1 O s Vector 3 Occ=2.000000D+00 E=-6.431596D-01 - MO Center= -8.9D-03, -1.7D-14, -1.9D-02, r^2= 8.4D-01 + MO Center= -8.9D-03, 4.5D-14, -1.9D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.449702 1 O px 7 0.289939 1 O px @@ -73864,7 +74744,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.228569 1 O s Vector 4 Occ=2.000000D+00 E=-5.206170D-01 - MO Center= -2.0D-01, -3.0D-14, -2.4D-02, r^2= 9.9D-01 + MO Center= -2.0D-01, 2.5D-13, -2.4D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.477825 1 O pz 9 0.372619 1 O pz @@ -73872,13 +74752,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.211615 2 H s 3 0.173048 1 O px Vector 5 Occ=2.000000D+00 E=-4.934885D-01 - MO Center= 2.4D-02, -2.8D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 2.4D-02, 4.4D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647712 1 O py 8 0.502905 1 O py Vector 6 Occ=0.000000D+00 E= 1.297527D-01 - MO Center= -7.3D-01, -1.0D-14, -5.7D-01, r^2= 1.9D+00 + MO Center= -7.3D-01, -4.6D-14, -5.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.006865 2 H s 6 -0.768380 1 O s @@ -73887,7 +74767,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.220347 1 O px 16 0.182946 2 H s Vector 7 Occ=0.000000D+00 E= 2.712983D-01 - MO Center= 8.4D-01, 4.4D-14, -6.2D-01, r^2= 2.0D+00 + MO Center= 8.4D-01, -9.8D-14, -6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.673289 3 H s 6 -0.902687 1 O s @@ -73895,7 +74775,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.296513 1 O px 9 0.267752 1 O pz Vector 8 Occ=0.000000D+00 E= 9.163414D-01 - MO Center= -1.1D+00, 4.0D-15, -6.7D-01, r^2= 1.2D+00 + MO Center= -1.1D+00, 2.0D-14, -6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.278963 2 H s 16 -1.162488 2 H s @@ -73904,7 +74784,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.206437 1 O pz 3 -0.175574 1 O px Vector 9 Occ=0.000000D+00 E= 1.098861D+00 - MO Center= 2.8D-01, 8.6D-15, -9.7D-02, r^2= 1.4D+00 + MO Center= 2.8D-01, -4.4D-14, -9.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.130197 3 H s 6 0.898136 1 O s @@ -73914,7 +74794,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.177528 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.143185D+00 - MO Center= 1.4D-01, 3.0D-13, 5.1D-01, r^2= 1.0D+00 + MO Center= 1.4D-01, -1.4D-12, 5.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.730961 1 O s 2 -0.807820 1 O s @@ -73924,22 +74804,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.164718 2 H s Vector 11 Occ=0.000000D+00 E= 1.167388D+00 - MO Center= 1.8D-02, -1.3D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.8D-02, 1.0D-12, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040354 1 O py 4 -0.957319 1 O py Vector 12 Occ=0.000000D+00 E= 1.365264D+00 - MO Center= 1.5D-01, 2.7D-15, 1.4D-01, r^2= 1.2D+00 + MO Center= 1.5D-01, -1.6D-14, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.387207 1 O px 3 -0.999599 1 O px 19 -0.830942 3 H s 6 0.535402 1 O s - 17 0.334677 2 H s 16 0.195662 2 H s - 2 -0.194976 1 O s + 17 0.334677 2 H s 2 -0.194976 1 O s + 16 0.195662 2 H s Vector 13 Occ=0.000000D+00 E= 1.422756D+00 - MO Center= 8.7D-02, 5.2D-14, -4.0D-01, r^2= 1.2D+00 + MO Center= 8.7D-02, 1.2D-13, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.928938 1 O s 2 -1.248467 1 O s @@ -73949,14 +74829,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.302443 1 O px 13 -0.249423 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.051998D+00 - MO Center= 7.8D-03, -5.9D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= 7.8D-03, -9.0D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.997481 1 O dzz 10 -0.622040 1 O dxx 13 -0.331894 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.057154D+00 - MO Center= 5.0D-03, -3.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 5.0D-03, -1.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.557168 1 O dxy 14 -0.757415 1 O dyz @@ -73968,9 +74848,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.130987652014 0.000000000000 -1.410062606028 - 0.000000000000 9.207786614060 0.000000000000 - -1.410062606028 0.000000000000 6.076798962046 + 3.130987651665 0.000000000000 -1.410062606026 + 0.000000000000 9.207786614708 0.000000000000 + -1.410062606026 0.000000000000 6.076798963044 Mulliken analysis of the total density -------------------------------------- @@ -73986,10 +74866,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.056405 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.898794 0.000000 -0.194759 2 2 0 0 -2.733539 0.000000 6.020618 @@ -74013,17 +74893,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.9005625890 A.U. DMX -0.0564048577 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8987944530 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9005625890 A.U. - Dipole moment 2.2890190815 Debye(s) + Dipole moment 2.2890190814 Debye(s) DMX -0.1433679315 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2845248941 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2845248939 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2890190815 DEBYE(S) + Total dipole 2.2890190814 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -74041,8 +74921,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -74056,7 +74936,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 41.7s + Forming initial guess at 80.2s Loading old vectors from job with title : @@ -74064,7 +74944,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 41.7s + Starting SCF solution at 80.2s @@ -74079,55 +74959,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9240783544 8.69D-02 3.34D-02 39.1 - 2 -75.9246630125 7.14D-03 2.52D-03 39.1 - 3 -75.9246706180 1.46D-05 5.98D-06 39.2 - 4 -75.9246706180 7.55D-08 2.97D-08 39.2 + 1 -75.9240783544 8.69D-02 3.34D-02 79.7 + 2 -75.9246630125 7.14D-03 2.52D-03 79.7 + 3 -75.9246706180 1.46D-05 5.98D-06 79.8 + 4 -75.9246706180 7.55D-08 2.97D-08 79.9 Final RHF results ------------------ - Total SCF energy = -75.924670617985 - One-electron energy = -120.207036996515 - Two-electron energy = 36.591936467876 - Nuclear repulsion energy = 7.690429910654 + Total SCF energy = -75.924670617989 + One-electron energy = -120.207036996792 + Two-electron energy = 36.591936468026 + Nuclear repulsion energy = 7.690429910778 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5946 - 2 -1.2798 - 3 -0.6308 - 4 -0.5134 - 5 -0.4929 - 6 0.1199 - 7 0.2617 - 8 0.9157 - 9 1.0737 - 10 1.1353 - 11 1.1670 - 12 1.3589 - 13 1.4166 - 14 2.0575 - 15 2.0631 + 1 -20.5946 + 2 -1.2798 + 3 -0.6308 + 4 -0.5134 + 5 -0.4929 + 6 0.1199 + 7 0.2617 + 8 0.9157 + 9 1.0737 + 10 1.1353 + 11 1.1670 + 12 1.3589 + 13 1.4166 + 14 2.0575 + 15 2.0631 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.279848D+00 - MO Center= 1.1D-01, 6.2D-14, 2.3D-05, r^2= 5.1D-01 + MO Center= 1.1D-01, -1.1D-13, 2.3D-05, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.486708 1 O s 6 0.486008 1 O s 1 -0.215142 1 O s Vector 3 Occ=2.000000D+00 E=-6.308483D-01 - MO Center= 1.9D-02, -1.8D-14, -2.2D-02, r^2= 8.6D-01 + MO Center= 1.9D-02, 5.2D-14, -2.2D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.442492 1 O px 7 0.290700 1 O px @@ -74136,7 +75016,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.150980 3 H s Vector 4 Occ=2.000000D+00 E=-5.133709D-01 - MO Center= -2.3D-01, -2.0D-14, -4.7D-02, r^2= 1.0D+00 + MO Center= -2.3D-01, 2.5D-13, -4.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.468333 1 O pz 9 0.367575 1 O pz @@ -74145,13 +75025,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.151786 1 O px Vector 5 Occ=2.000000D+00 E=-4.928945D-01 - MO Center= 2.4D-02, -2.9D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.4D-02, 4.2D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649165 1 O py 8 0.501377 1 O py Vector 6 Occ=0.000000D+00 E= 1.199174D-01 - MO Center= -7.3D-01, -1.0D-14, -5.7D-01, r^2= 1.9D+00 + MO Center= -7.3D-01, -3.9D-14, -5.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.975190 2 H s 6 -0.713446 1 O s @@ -74160,7 +75040,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.222384 1 O px 16 0.190223 2 H s Vector 7 Occ=0.000000D+00 E= 2.617093D-01 - MO Center= 8.4D-01, 4.1D-14, -6.1D-01, r^2= 1.9D+00 + MO Center= 8.4D-01, -9.2D-14, -6.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.605435 3 H s 6 -0.854611 1 O s @@ -74168,17 +75048,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.303379 1 O px 9 0.273616 1 O pz Vector 8 Occ=0.000000D+00 E= 9.156906D-01 - MO Center= -1.1D+00, 2.5D-15, -7.1D-01, r^2= 1.2D+00 + MO Center= -1.1D+00, 2.1D-14, -7.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.295854 2 H s 16 -1.168472 2 H s 6 -0.656578 1 O s 2 0.259415 1 O s - 12 -0.212380 1 O dxz 5 -0.212062 1 O pz - 9 0.212025 1 O pz 3 -0.173807 1 O px + 5 -0.212062 1 O pz 9 0.212025 1 O pz + 12 -0.212380 1 O dxz 3 -0.173807 1 O px 7 0.166992 1 O px Vector 9 Occ=0.000000D+00 E= 1.073717D+00 - MO Center= 5.0D-01, -6.9D-14, -2.5D-01, r^2= 1.2D+00 + MO Center= 5.0D-01, 9.8D-14, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.197963 3 H s 19 -0.794055 3 H s @@ -74187,7 +75067,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.225170 1 O pz 13 -0.202178 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.135273D+00 - MO Center= -5.5D-04, 4.9D-13, 6.0D-01, r^2= 1.1D+00 + MO Center= -5.5D-04, -1.6D-12, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.933604 1 O s 2 -0.950476 1 O s @@ -74197,13 +75077,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.190996 3 H s Vector 11 Occ=0.000000D+00 E= 1.167012D+00 - MO Center= 1.8D-02, -2.2D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.8D-02, 1.0D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041103 1 O py 4 -0.956345 1 O py Vector 12 Occ=0.000000D+00 E= 1.358890D+00 - MO Center= 1.2D-01, 2.8D-15, 1.8D-01, r^2= 1.2D+00 + MO Center= 1.2D-01, -1.4D-14, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.391012 1 O px 3 -0.992719 1 O px @@ -74212,7 +75092,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.179538 1 O s Vector 13 Occ=0.000000D+00 E= 1.416647D+00 - MO Center= 6.7D-02, 4.6D-14, -4.0D-01, r^2= 1.2D+00 + MO Center= 6.7D-02, 1.3D-13, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.767191 1 O s 2 -1.198233 1 O s @@ -74222,14 +75102,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.293923 1 O px 18 -0.255573 3 H s Vector 14 Occ=0.000000D+00 E= 2.057547D+00 - MO Center= 7.6D-03, -4.5D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= 7.6D-03, -8.7D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.994446 1 O dzz 10 -0.631293 1 O dxx 13 -0.323459 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.063083D+00 - MO Center= 5.4D-03, -3.0D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 5.4D-03, -1.9D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.555226 1 O dxy 14 -0.761454 1 O dyz @@ -74241,9 +75121,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.321656414837 0.000000000000 -1.453328316291 - 0.000000000000 9.765336072719 0.000000000000 - -1.453328316291 0.000000000000 6.443679657882 + 3.321656414052 0.000000000000 -1.453328316210 + 0.000000000000 9.765336072457 0.000000000000 + -1.453328316210 0.000000000000 6.443679658405 Mulliken analysis of the total density -------------------------------------- @@ -74259,10 +75139,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.043762 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.901303 0.000000 -0.230170 2 2 0 0 -2.687547 0.000000 6.384650 @@ -74286,17 +75166,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.9023651550 A.U. DMX -0.0437618112 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9013033767 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9023651550 A.U. - Dipole moment 2.2936007819 Debye(s) - DMX -0.1112322698 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2909019902 DMZEFC 0.0000000000 + Dipole moment 2.2936007817 Debye(s) + DMX -0.1112322699 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2909019901 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2936007819 DEBYE(S) + Total dipole 2.2936007817 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -74314,8 +75194,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -74329,7 +75209,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 41.9s + Forming initial guess at 80.5s Loading old vectors from job with title : @@ -74337,7 +75217,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 41.9s + Starting SCF solution at 80.5s @@ -74352,64 +75232,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9118596469 8.17D-02 3.21D-02 39.2 - 2 -75.9124007640 2.10D-03 7.92D-04 39.3 - 3 -75.9124014954 2.48D-06 8.69D-07 39.3 - 4 -75.9124014954 7.56D-08 2.85D-08 39.4 + 1 -75.9118596469 8.17D-02 3.21D-02 79.9 + 2 -75.9124007640 2.10D-03 7.92D-04 80.0 + 3 -75.9124014954 2.48D-06 8.69D-07 80.1 + 4 -75.9124014954 7.56D-08 2.85D-08 80.2 Final RHF results ------------------ - Total SCF energy = -75.912401495403 - One-electron energy = -119.764242752740 - Two-electron energy = 36.394663349574 - Nuclear repulsion energy = 7.457177907763 + Total SCF energy = -75.912401495394 + One-electron energy = -119.764242752621 + Two-electron energy = 36.394663349551 + Nuclear repulsion energy = 7.457177907677 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6005 - 2 -1.2691 - 3 -0.6191 - 4 -0.5062 - 5 -0.4926 - 6 0.1102 - 7 0.2515 - 8 0.9163 - 9 1.0473 - 10 1.1305 - 11 1.1666 - 12 1.3547 - 13 1.4104 - 14 2.0627 - 15 2.0686 + 1 -20.6005 + 2 -1.2691 + 3 -0.6191 + 4 -0.5062 + 5 -0.4926 + 6 0.1102 + 7 0.2515 + 8 0.9163 + 9 1.0473 + 10 1.1305 + 11 1.1666 + 12 1.3547 + 13 1.4104 + 14 2.0627 + 15 2.0686 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.269065D+00 - MO Center= 1.0D-01, -4.9D-15, 1.1D-02, r^2= 5.1D-01 + MO Center= 1.0D-01, 2.0D-15, 1.1D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.494598 1 O s 2 0.489514 1 O s 1 -0.216330 1 O s Vector 3 Occ=2.000000D+00 E=-6.191025D-01 - MO Center= 4.8D-02, -3.5D-15, -2.6D-02, r^2= 8.9D-01 + MO Center= 4.8D-02, 4.9D-14, -2.6D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.435421 1 O px 7 0.291019 1 O px 5 -0.260764 1 O pz 18 0.259147 3 H s - 6 -0.218771 1 O s 19 0.162729 3 H s - 9 -0.161987 1 O pz + 6 -0.218771 1 O s 9 -0.161987 1 O pz + 19 0.162729 3 H s Vector 4 Occ=2.000000D+00 E=-5.062450D-01 - MO Center= -2.5D-01, 1.1D-13, -6.8D-02, r^2= 1.1D+00 + MO Center= -2.5D-01, 1.6D-13, -6.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.459039 1 O pz 9 0.362319 1 O pz @@ -74418,13 +75298,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.158378 1 O px Vector 5 Occ=2.000000D+00 E=-4.925772D-01 - MO Center= 2.4D-02, -6.9D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.4D-02, -3.5D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650728 1 O py 8 0.499722 1 O py Vector 6 Occ=0.000000D+00 E= 1.102062D-01 - MO Center= -7.4D-01, -2.5D-14, -5.6D-01, r^2= 1.9D+00 + MO Center= -7.4D-01, -1.0D-14, -5.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.944852 2 H s 6 -0.662483 1 O s @@ -74433,7 +75313,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.223918 1 O px 16 0.196815 2 H s Vector 7 Occ=0.000000D+00 E= 2.515407D-01 - MO Center= 8.4D-01, 2.6D-14, -6.1D-01, r^2= 1.9D+00 + MO Center= 8.4D-01, -6.8D-14, -6.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.539390 3 H s 6 -0.806627 1 O s @@ -74441,7 +75321,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.310179 1 O px 9 0.277842 1 O pz Vector 8 Occ=0.000000D+00 E= 9.162819D-01 - MO Center= -1.2D+00, 6.4D-15, -7.4D-01, r^2= 1.2D+00 + MO Center= -1.2D+00, 1.5D-14, -7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.306808 2 H s 16 -1.174328 2 H s @@ -74451,7 +75331,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.169475 1 O px Vector 9 Occ=0.000000D+00 E= 1.047257D+00 - MO Center= 6.2D-01, -7.4D-14, -3.2D-01, r^2= 1.1D+00 + MO Center= 6.2D-01, 9.3D-14, -3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.203608 3 H s 19 -0.884457 3 H s @@ -74460,7 +75340,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.186111 1 O pz 13 -0.163479 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.130461D+00 - MO Center= -4.3D-02, 1.8D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= -4.3D-02, -7.3D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.034527 1 O s 2 -1.018025 1 O s @@ -74470,13 +75350,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.207865 2 H s Vector 11 Occ=0.000000D+00 E= 1.166567D+00 - MO Center= 1.9D-02, -2.2D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.9D-02, 5.6D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041915 1 O py 4 -0.955290 1 O py Vector 12 Occ=0.000000D+00 E= 1.354655D+00 - MO Center= 8.6D-02, 7.6D-16, 2.0D-01, r^2= 1.2D+00 + MO Center= 8.6D-02, -7.5D-15, 2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.376026 1 O px 3 -0.984696 1 O px @@ -74485,7 +75365,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.167516 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.410380D+00 - MO Center= 5.9D-02, 6.3D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 5.9D-02, 3.4D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.620442 1 O s 2 -1.152087 1 O s @@ -74495,7 +75375,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.310862 1 O px 18 -0.268260 3 H s Vector 14 Occ=0.000000D+00 E= 2.062667D+00 - MO Center= 7.4D-03, -5.4D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= 7.4D-03, -4.8D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.990910 1 O dzz 10 -0.641511 1 O dxx @@ -74514,9 +75394,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.518111020147 0.000000000000 -1.496594025067 - 0.000000000000 10.339712514369 0.000000000000 - -1.496594025067 0.000000000000 6.821601494222 + 3.518111019410 0.000000000000 -1.496594025018 + 0.000000000000 10.339712514629 0.000000000000 + -1.496594025018 0.000000000000 6.821601495219 Mulliken analysis of the total density -------------------------------------- @@ -74535,14 +75415,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.031478 0.000000 -0.266137 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.902536 0.000000 -0.265581 2 2 0 0 -2.641777 0.000000 6.759638 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.396021 0.000000 1.418318 2 0 2 0 -5.708713 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.412358 0.000000 3.159871 NWChem Property Module @@ -74557,19 +75437,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9030852500 A.U. + Dipole moment 0.9030852499 A.U. DMX -0.0314780347 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9025364824 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9025364823 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9030852500 A.U. + Total dipole 0.9030852499 A.U. - Dipole moment 2.2954310945 Debye(s) + Dipole moment 2.2954310944 Debye(s) DMX -0.0800097883 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2940362559 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2940362558 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2954310945 DEBYE(S) + Total dipole 2.2954310944 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -74587,8 +75467,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -74602,7 +75482,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 42.0s + Forming initial guess at 80.8s Loading old vectors from job with title : @@ -74610,7 +75490,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 42.0s + Starting SCF solution at 80.8s @@ -74625,50 +75505,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.6465815093 2.17D+00 8.56D-01 39.4 - 2 -74.8774019130 6.33D-01 2.79D-01 39.4 - 3 -74.9037159399 1.70D-01 7.25D-02 39.4 - 4 -74.9059824689 7.27D-03 2.56D-03 39.4 - 5 -74.9059864435 1.25D-05 6.23D-06 39.5 - 6 -74.9059864436 3.12D-08 1.20D-08 39.5 + 1 -74.6465815093 2.17D+00 8.56D-01 80.2 + 2 -74.8774019130 6.33D-01 2.79D-01 80.3 + 3 -74.9037159399 1.70D-01 7.25D-02 80.3 + 4 -74.9059824689 7.27D-03 2.56D-03 80.3 + 5 -74.9059864436 1.25D-05 6.23D-06 80.4 + 6 -74.9059864436 3.12D-08 1.20D-08 80.5 Final RHF results ------------------ - Total SCF energy = -74.905986443557 - One-electron energy = -130.172023528306 - Two-electron energy = 40.913390845439 - Nuclear repulsion energy = 14.352646239310 + Total SCF energy = -74.905986443578 + One-electron energy = -130.172023528451 + Two-electron energy = 40.913390845480 + Nuclear repulsion energy = 14.352646239393 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5589 - 2 -1.5949 - 3 -0.8644 - 4 -0.6172 - 5 -0.5372 - 6 0.2331 - 7 0.3398 - 8 1.0002 - 9 1.1197 - 10 1.1428 - 11 1.3422 - 12 1.5134 - 13 1.9274 - 14 2.0023 - 15 2.0054 + 1 -20.5589 + 2 -1.5949 + 3 -0.8644 + 4 -0.6172 + 5 -0.5372 + 6 0.2331 + 7 0.3398 + 8 1.0002 + 9 1.1197 + 10 1.1428 + 11 1.3422 + 12 1.5134 + 13 1.9274 + 14 2.0023 + 15 2.0054 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.594934D+00 - MO Center= 1.7D-01, -8.5D-14, -1.1D-01, r^2= 3.4D-01 + MO Center= 1.7D-01, -1.0D-14, -1.1D-01, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.439673 1 O s 18 0.358303 3 H s @@ -74676,7 +75556,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.169761 1 O s 3 0.155824 1 O px Vector 3 Occ=2.000000D+00 E=-8.644107D-01 - MO Center= -2.5D-01, -6.6D-14, -2.9D-02, r^2= 5.1D-01 + MO Center= -2.5D-01, -2.4D-14, -2.9D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.544154 1 O px 18 0.285481 3 H s @@ -74684,7 +75564,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.192687 1 O px Vector 4 Occ=2.000000D+00 E=-6.171575D-01 - MO Center= 1.3D-02, 1.5D-13, 2.4D-01, r^2= 5.8D-01 + MO Center= 1.3D-02, 1.6D-13, 2.4D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.584976 1 O pz 9 0.366456 1 O pz @@ -74692,13 +75572,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.165244 2 H s Vector 5 Occ=2.000000D+00 E=-5.372308D-01 - MO Center= 2.8D-02, 5.9D-13, 7.0D-02, r^2= 5.7D-01 + MO Center= 2.8D-02, 2.2D-13, 7.0D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.662167 1 O py 8 0.486178 1 O py Vector 6 Occ=0.000000D+00 E= 2.330804D-01 - MO Center= -5.1D-01, -5.4D-14, -6.3D-01, r^2= 2.3D+00 + MO Center= -5.1D-01, -1.6D-13, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.830205 1 O s 17 -1.341574 2 H s @@ -74706,7 +75586,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.287537 1 O px 3 -0.152428 1 O px Vector 7 Occ=0.000000D+00 E= 3.397532D-01 - MO Center= 4.0D-01, -4.2D-14, -5.3D-01, r^2= 2.7D+00 + MO Center= 4.0D-01, -2.9D-14, -5.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.882673 3 H s 6 -1.552165 1 O s @@ -74714,7 +75594,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.227976 1 O px Vector 8 Occ=0.000000D+00 E= 1.000165D+00 - MO Center= -2.8D-01, -1.6D-14, 3.3D-01, r^2= 1.2D+00 + MO Center= -2.8D-01, -1.2D-13, 3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.230803 1 O px 19 -1.205209 3 H s @@ -74723,7 +75603,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.518792 2 H s 2 0.172408 1 O s Vector 9 Occ=0.000000D+00 E= 1.119686D+00 - MO Center= -1.2D-01, -1.2D-13, 1.7D-02, r^2= 1.3D+00 + MO Center= -1.2D-01, -7.2D-14, 1.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.032982 2 H s 9 0.805908 1 O pz @@ -74733,13 +75613,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.225220 1 O dyy 15 -0.175836 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.142830D+00 - MO Center= 1.1D-02, -2.6D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, 4.9D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.048110 1 O py 4 -0.945487 1 O py Vector 11 Occ=0.000000D+00 E= 1.342188D+00 - MO Center= -2.0D-01, 5.7D-14, -2.8D-02, r^2= 1.4D+00 + MO Center= -2.0D-01, 3.3D-14, -2.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.596436 1 O px 17 1.381767 2 H s @@ -74749,7 +75629,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.272396 1 O s 16 -0.270038 2 H s Vector 12 Occ=0.000000D+00 E= 1.513355D+00 - MO Center= 1.9D-01, 1.5D-14, -2.1D-01, r^2= 1.6D+00 + MO Center= 1.9D-01, 9.7D-15, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.380423 1 O s 19 -2.404080 3 H s @@ -74759,7 +75639,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.367672 2 H s 13 -0.324080 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.927367D+00 - MO Center= 1.7D-01, 6.8D-14, 2.9D-02, r^2= 7.3D-01 + MO Center= 1.7D-01, 5.0D-14, 2.9D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.602200 1 O s 19 -1.156422 3 H s @@ -74769,13 +75649,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.339938 1 O px 9 -0.217232 1 O pz Vector 14 Occ=0.000000D+00 E= 2.002264D+00 - MO Center= 2.1D-02, 5.5D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= 2.1D-02, 8.8D-15, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.715280 1 O dxy 14 -0.229079 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.005424D+00 - MO Center= 2.2D-02, -1.6D-13, 1.1D-01, r^2= 6.2D-01 + MO Center= 2.2D-02, 4.1D-14, 1.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.895472 1 O dzz 13 -0.663007 1 O dyy @@ -74791,9 +75671,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.212093914319 0.000000000000 -1.001718810563 - 0.000000000000 3.589010962922 0.000000000000 - -1.001718810563 0.000000000000 2.376917048603 + 1.212093914729 0.000000000000 -1.001718810550 + 0.000000000000 3.589010962752 0.000000000000 + -1.001718810550 0.000000000000 2.376917048023 Mulliken analysis of the total density -------------------------------------- @@ -74812,14 +75692,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.218668 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.745732 0.000000 0.265581 2 2 0 0 -3.191712 0.000000 2.345893 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.310902 0.000000 0.936391 2 0 2 0 -4.845010 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.210341 0.000000 1.101982 NWChem Property Module @@ -74834,19 +75714,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7771301843 A.U. + Dipole moment 0.7771301844 A.U. DMX -0.2186683042 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7457315174 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7457315175 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7771301843 A.U. + Total dipole 0.7771301844 A.U. - Dipole moment 1.9752828314 Debye(s) - DMX -0.5558035909 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8954747775 DMZEFC 0.0000000000 + Dipole moment 1.9752828316 Debye(s) + DMX -0.5558035908 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8954747778 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9752828314 DEBYE(S) + Total dipole 1.9752828316 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -74864,8 +75744,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -74879,7 +75759,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 42.2s + Forming initial guess at 81.1s Loading old vectors from job with title : @@ -74887,7 +75767,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 42.2s + Starting SCF solution at 81.1s @@ -74902,48 +75782,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.1727406735 1.83D-01 6.44D-02 39.6 - 2 -75.1743322723 7.84D-03 3.41D-03 39.6 - 3 -75.1743383621 2.37D-05 8.38D-06 39.6 - 4 -75.1743383622 3.31D-08 1.54D-08 39.7 + 1 -75.1727406737 1.83D-01 6.44D-02 80.6 + 2 -75.1743322725 7.84D-03 3.41D-03 80.6 + 3 -75.1743383624 2.37D-05 8.38D-06 80.7 + 4 -75.1743383624 3.31D-08 1.54D-08 80.8 Final RHF results ------------------ - Total SCF energy = -75.174338362185 - One-electron energy = -129.161725089772 - Two-electron energy = 40.482100370115 - Nuclear repulsion energy = 13.505286357472 + Total SCF energy = -75.174338362408 + One-electron energy = -129.161725089038 + Two-electron energy = 40.482100369781 + Nuclear repulsion energy = 13.505286356849 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5461 - 2 -1.5689 - 3 -0.8433 - 4 -0.6091 - 5 -0.5312 - 6 0.2270 - 7 0.3370 - 8 1.0009 - 9 1.1041 - 10 1.1486 - 11 1.3304 - 12 1.5045 - 13 1.9027 - 14 1.9995 - 15 2.0014 + 1 -20.5461 + 2 -1.5689 + 3 -0.8433 + 4 -0.6091 + 5 -0.5312 + 6 0.2270 + 7 0.3370 + 8 1.0009 + 9 1.1041 + 10 1.1486 + 11 1.3304 + 12 1.5045 + 13 1.9027 + 14 1.9995 + 15 2.0014 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.568921D+00 - MO Center= 1.7D-01, -8.8D-14, -1.1D-01, r^2= 3.5D-01 + MO Center= 1.7D-01, -1.0D-14, -1.1D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.447475 1 O s 18 0.339840 3 H s @@ -74951,7 +75831,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.184350 1 O pz 3 0.151556 1 O px Vector 3 Occ=2.000000D+00 E=-8.433465D-01 - MO Center= -2.5D-01, -6.6D-14, -2.5D-02, r^2= 5.3D-01 + MO Center= -2.5D-01, -2.3D-14, -2.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534464 1 O px 18 0.279861 3 H s @@ -74959,7 +75839,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.204983 1 O px Vector 4 Occ=2.000000D+00 E=-6.091023D-01 - MO Center= 4.1D-03, 1.4D-13, 2.3D-01, r^2= 6.0D-01 + MO Center= 4.1D-03, 1.7D-13, 2.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.577177 1 O pz 9 0.372885 1 O pz @@ -74967,13 +75847,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.169652 2 H s Vector 5 Occ=2.000000D+00 E=-5.312489D-01 - MO Center= 2.9D-02, 6.0D-13, 7.3D-02, r^2= 5.8D-01 + MO Center= 2.9D-02, 2.1D-13, 7.3D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.657662 1 O py 8 0.491186 1 O py Vector 6 Occ=0.000000D+00 E= 2.270166D-01 - MO Center= -5.5D-01, -4.1D-14, -6.3D-01, r^2= 2.3D+00 + MO Center= -5.5D-01, -1.5D-13, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.717862 1 O s 17 -1.329457 2 H s @@ -74981,7 +75861,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.299020 1 O px 3 -0.163933 1 O px Vector 7 Occ=0.000000D+00 E= 3.369904D-01 - MO Center= 4.6D-01, -4.2D-14, -5.4D-01, r^2= 2.7D+00 + MO Center= 4.6D-01, -3.9D-14, -5.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.767713 3 H s 6 -1.524448 1 O s @@ -74989,7 +75869,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.229193 1 O px Vector 8 Occ=0.000000D+00 E= 1.000890D+00 - MO Center= -3.5D-01, -7.9D-15, 2.6D-01, r^2= 1.2D+00 + MO Center= -3.5D-01, -9.6D-14, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.166969 1 O px 19 -0.987297 3 H s @@ -74998,23 +75878,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.485491 1 O pz Vector 9 Occ=0.000000D+00 E= 1.104068D+00 - MO Center= -2.0D-01, -1.5D-13, 3.4D-02, r^2= 1.4D+00 + MO Center= -2.0D-01, -1.1D-13, 3.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.943663 2 H s 9 0.868276 1 O pz 17 -0.639482 2 H s 2 -0.522009 1 O s 6 0.417632 1 O s 5 -0.404397 1 O pz 19 0.290302 3 H s 12 0.272801 1 O dxz - 18 0.234293 3 H s 13 -0.233564 1 O dyy + 13 -0.233564 1 O dyy 18 0.234293 3 H s Vector 10 Occ=0.000000D+00 E= 1.148593D+00 - MO Center= 1.2D-02, -2.5D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.2D-02, 6.9D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.045851 1 O py 4 -0.948847 1 O py Vector 11 Occ=0.000000D+00 E= 1.330386D+00 - MO Center= -9.5D-02, 4.4D-14, 3.8D-02, r^2= 1.4D+00 + MO Center= -9.5D-02, 2.4D-14, 3.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.622128 1 O px 19 -1.301191 3 H s @@ -75024,7 +75904,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.195824 2 H s 2 0.173105 1 O s Vector 12 Occ=0.000000D+00 E= 1.504522D+00 - MO Center= 1.7D-01, 1.9D-14, -2.4D-01, r^2= 1.6D+00 + MO Center= 1.7D-01, 1.5D-14, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.167050 1 O s 19 -2.227842 3 H s @@ -75034,7 +75914,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.369591 2 H s 17 -0.336573 2 H s Vector 13 Occ=0.000000D+00 E= 1.902702D+00 - MO Center= 2.0D-01, 7.6D-14, -1.6D-03, r^2= 7.4D-01 + MO Center= 2.0D-01, 6.6D-14, -1.6D-03, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.619307 1 O s 19 -1.187796 3 H s @@ -75044,7 +75924,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.361558 1 O dzz 18 0.277852 3 H s Vector 14 Occ=0.000000D+00 E= 1.999543D+00 - MO Center= 1.6D-02, -1.3D-13, 1.3D-01, r^2= 6.2D-01 + MO Center= 1.6D-02, 4.4D-14, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.949153 1 O dzz 13 -0.577333 1 O dyy @@ -75053,7 +75933,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.152467 3 H s Vector 15 Occ=0.000000D+00 E= 2.001379D+00 - MO Center= 1.7D-02, 3.9D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= 1.7D-02, -2.0D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.688448 1 O dxy 14 -0.379215 1 O dyz @@ -75065,9 +75945,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.327546724740 0.000000000000 -1.052851038212 - 0.000000000000 3.927809642713 0.000000000000 - -1.052851038212 0.000000000000 2.600262917973 + 1.327546725214 0.000000000000 -1.052851038236 + 0.000000000000 3.927809642852 0.000000000000 + -1.052851038236 0.000000000000 2.600262917638 Mulliken analysis of the total density -------------------------------------- @@ -75083,17 +75963,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.213607 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.762453 0.000000 0.230170 2 2 0 0 -3.172213 0.000000 2.567505 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.334519 0.000000 0.985711 2 0 2 0 -4.916728 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.249074 0.000000 1.203421 NWChem Property Module @@ -75109,18 +75989,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.7918099082 A.U. - DMX -0.2136071075 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7624532342 DMZEFC 0.0000000000 + DMX -0.2136071074 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7624532343 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7918099082 A.U. - Dipole moment 2.0125952496 Debye(s) - DMX -0.5429392148 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9379774632 DMZEFC 0.0000000000 + Dipole moment 2.0125952498 Debye(s) + DMX -0.5429392147 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9379774634 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0125952496 DEBYE(S) + Total dipole 2.0125952498 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -75138,8 +76018,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -75153,7 +76033,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 42.4s + Forming initial guess at 81.4s Loading old vectors from job with title : @@ -75161,7 +76041,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 42.4s + Starting SCF solution at 81.4s @@ -75176,48 +76056,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.3776804758 1.77D-01 6.36D-02 39.7 - 2 -75.3792140471 8.01D-03 3.44D-03 39.7 - 3 -75.3792204489 2.68D-05 8.84D-06 39.8 - 4 -75.3792204490 8.57D-08 6.22D-08 39.8 + 1 -75.3776804757 1.77D-01 6.36D-02 80.8 + 2 -75.3792140469 8.01D-03 3.44D-03 80.9 + 3 -75.3792204488 2.68D-05 8.84D-06 81.0 + 4 -75.3792204488 8.57D-08 6.22D-08 81.1 Final RHF results ------------------ - Total SCF energy = -75.379220448960 - One-electron energy = -128.212774367051 - Two-electron energy = 40.074991239908 - Nuclear repulsion energy = 12.758562678183 + Total SCF energy = -75.379220448835 + One-electron energy = -128.212774367893 + Two-electron energy = 40.074991240252 + Nuclear repulsion energy = 12.758562678806 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5396 - 2 -1.5417 - 3 -0.8230 - 4 -0.6012 - 5 -0.5259 - 6 0.2203 - 7 0.3341 - 8 0.9965 - 9 1.0938 - 10 1.1533 - 11 1.3212 - 12 1.4955 - 13 1.8702 - 14 1.9970 - 15 2.0013 + 1 -20.5396 + 2 -1.5417 + 3 -0.8230 + 4 -0.6012 + 5 -0.5259 + 6 0.2203 + 7 0.3341 + 8 0.9965 + 9 1.0938 + 10 1.1533 + 11 1.3212 + 12 1.4955 + 13 1.8702 + 14 1.9970 + 15 2.0013 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.541698D+00 - MO Center= 1.7D-01, -9.0D-14, -1.1D-01, r^2= 3.6D-01 + MO Center= 1.7D-01, -1.0D-14, -1.1D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.453830 1 O s 18 0.321079 3 H s @@ -75225,7 +76105,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.174727 1 O pz Vector 3 Occ=2.000000D+00 E=-8.230180D-01 - MO Center= -2.5D-01, -6.4D-14, -2.2D-02, r^2= 5.6D-01 + MO Center= -2.5D-01, -2.2D-14, -2.2D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.525768 1 O px 6 -0.276460 1 O s @@ -75233,7 +76113,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.216589 1 O px Vector 4 Occ=2.000000D+00 E=-6.012288D-01 - MO Center= -6.3D-03, 1.4D-13, 2.1D-01, r^2= 6.3D-01 + MO Center= -6.3D-03, 1.8D-13, 2.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.569348 1 O pz 9 0.378236 1 O pz @@ -75241,13 +76121,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.166314 1 O s Vector 5 Occ=2.000000D+00 E=-5.258618D-01 - MO Center= 2.9D-02, 6.1D-13, 7.6D-02, r^2= 5.8D-01 + MO Center= 2.9D-02, 1.9D-13, 7.6D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.653975 1 O py 8 0.495280 1 O py Vector 6 Occ=0.000000D+00 E= 2.202984D-01 - MO Center= -5.8D-01, -3.0D-14, -6.3D-01, r^2= 2.2D+00 + MO Center= -5.8D-01, -1.4D-13, -6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.607559 1 O s 17 -1.314600 2 H s @@ -75256,7 +76136,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.154334 1 O pz Vector 7 Occ=0.000000D+00 E= 3.341271D-01 - MO Center= 5.2D-01, -4.1D-14, -5.6D-01, r^2= 2.6D+00 + MO Center= 5.2D-01, -4.9D-14, -5.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.662620 3 H s 6 -1.498633 1 O s @@ -75264,7 +76144,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.230621 1 O px Vector 8 Occ=0.000000D+00 E= 9.965108D-01 - MO Center= -4.2D-01, 6.5D-15, 1.3D-01, r^2= 1.2D+00 + MO Center= -4.2D-01, -6.4D-14, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.033531 1 O px 16 0.844215 2 H s @@ -75273,7 +76153,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.429535 1 O pz 17 -0.344958 2 H s Vector 9 Occ=0.000000D+00 E= 1.093795D+00 - MO Center= -2.5D-01, -1.9D-13, 1.1D-01, r^2= 1.4D+00 + MO Center= -2.5D-01, -1.6D-13, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.938224 1 O pz 16 0.801530 2 H s @@ -75283,13 +76163,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.355078 1 O px 12 0.252480 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.153334D+00 - MO Center= 1.3D-02, -2.4D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.3D-02, 9.4D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043986 1 O py 4 -0.951633 1 O py Vector 11 Occ=0.000000D+00 E= 1.321189D+00 - MO Center= -5.9D-03, 3.5D-14, 9.7D-02, r^2= 1.4D+00 + MO Center= -5.9D-03, 1.7D-14, 9.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.623416 1 O px 19 -1.257008 3 H s @@ -75298,7 +76178,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.416574 3 H s 9 0.375761 1 O pz Vector 12 Occ=0.000000D+00 E= 1.495476D+00 - MO Center= 1.5D-01, 2.3D-14, -2.6D-01, r^2= 1.6D+00 + MO Center= 1.5D-01, 2.0D-14, -2.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.953400 1 O s 19 -2.059622 3 H s @@ -75308,7 +76188,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.358750 2 H s 7 0.338526 1 O px Vector 13 Occ=0.000000D+00 E= 1.870172D+00 - MO Center= 2.4D-01, 7.6D-14, -3.2D-02, r^2= 7.4D-01 + MO Center= 2.4D-01, 7.4D-14, -3.2D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.591422 1 O s 19 -1.195358 3 H s @@ -75318,14 +76198,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.382485 3 H s 15 -0.276127 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.996999D+00 - MO Center= 1.3D-02, -1.5D-13, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.3D-02, 1.7D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.978039 1 O dzz 13 -0.507373 1 O dyy 10 -0.480827 1 O dxx 12 -0.171420 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.001307D+00 - MO Center= 1.4D-02, 8.4D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= 1.4D-02, -1.4D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.659015 1 O dxy 14 -0.492546 1 O dyz @@ -75337,9 +76217,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.448785377648 0.000000000000 -1.103983264374 - 0.000000000000 4.283435305495 0.000000000000 - -1.103983264374 0.000000000000 2.834649927847 + 1.448785377873 0.000000000000 -1.103983264304 + 0.000000000000 4.283435305044 0.000000000000 + -1.103983264304 0.000000000000 2.834649927171 Mulliken analysis of the total density -------------------------------------- @@ -75355,17 +76235,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.207547 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.778725 0.000000 0.194759 2 2 0 0 -3.148540 0.000000 2.800072 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.357849 0.000000 1.035032 2 0 2 0 -4.985754 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.283168 0.000000 1.310282 NWChem Property Module @@ -75381,18 +76261,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8059083827 A.U. - DMX -0.2075470582 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.2075470581 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7787249450 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8059083827 A.U. - Dipole moment 2.0484302683 Debye(s) - DMX -0.5275359895 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9793363392 DMZEFC 0.0000000000 + Dipole moment 2.0484302684 Debye(s) + DMX -0.5275359894 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9793363394 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0484302683 DEBYE(S) + Total dipole 2.0484302684 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -75410,8 +76290,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -75425,7 +76305,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 42.5s + Forming initial guess at 81.7s Loading old vectors from job with title : @@ -75433,7 +76313,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 42.5s + Starting SCF solution at 81.7s @@ -75448,48 +76328,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.5337339887 1.71D-01 6.57D-02 39.8 - 2 -75.5352052453 8.16D-03 3.45D-03 39.9 - 3 -75.5352119551 2.96D-05 1.12D-05 39.9 - 4 -75.5352119551 2.06D-08 8.66D-09 39.9 + 1 -75.5337339887 1.71D-01 6.57D-02 81.1 + 2 -75.5352052453 8.16D-03 3.45D-03 81.2 + 3 -75.5352119551 2.96D-05 1.12D-05 81.2 + 4 -75.5352119552 2.06D-08 8.66D-09 81.4 Final RHF results ------------------ - Total SCF energy = -75.535211955149 - One-electron energy = -127.321313800744 - Two-electron energy = 39.691224920433 - Nuclear repulsion energy = 12.094876925162 + Total SCF energy = -75.535211955175 + One-electron energy = -127.321313800767 + Two-electron energy = 39.691224920428 + Nuclear repulsion energy = 12.094876925165 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5373 - 2 -1.5142 - 3 -0.8035 - 4 -0.5935 - 5 -0.5210 - 6 0.2129 - 7 0.3311 - 8 0.9873 - 9 1.0898 - 10 1.1572 - 11 1.3134 - 12 1.4866 - 13 1.8298 - 14 1.9971 - 15 2.0023 + 1 -20.5373 + 2 -1.5142 + 3 -0.8035 + 4 -0.5935 + 5 -0.5210 + 6 0.2129 + 7 0.3311 + 8 0.9873 + 9 1.0898 + 10 1.1572 + 11 1.3134 + 12 1.4866 + 13 1.8298 + 14 1.9971 + 15 2.0023 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.514162D+00 - MO Center= 1.7D-01, -9.3D-14, -1.0D-01, r^2= 3.8D-01 + MO Center= 1.7D-01, -1.0D-14, -1.0D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.458865 1 O s 18 0.302503 3 H s @@ -75497,7 +76377,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.165009 1 O pz Vector 3 Occ=2.000000D+00 E=-8.034891D-01 - MO Center= -2.4D-01, -6.1D-14, -1.7D-02, r^2= 5.8D-01 + MO Center= -2.4D-01, -2.0D-14, -1.7D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.517738 1 O px 6 -0.277416 1 O s @@ -75505,7 +76385,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.211906 2 H s Vector 4 Occ=2.000000D+00 E=-5.934515D-01 - MO Center= -1.8D-02, 1.3D-13, 1.9D-01, r^2= 6.6D-01 + MO Center= -1.8D-02, 1.9D-13, 1.9D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.561323 1 O pz 9 0.382468 1 O pz @@ -75513,13 +76393,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.162128 1 O s Vector 5 Occ=2.000000D+00 E=-5.209961D-01 - MO Center= 3.0D-02, 6.3D-13, 7.9D-02, r^2= 5.9D-01 + MO Center= 3.0D-02, 1.8D-13, 7.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651022 1 O py 8 0.498565 1 O py Vector 6 Occ=0.000000D+00 E= 2.129443D-01 - MO Center= -6.1D-01, -2.0D-14, -6.3D-01, r^2= 2.2D+00 + MO Center= -6.1D-01, -1.3D-13, -6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.500431 1 O s 17 -1.295940 2 H s @@ -75528,7 +76408,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.165176 1 O pz Vector 7 Occ=0.000000D+00 E= 3.310973D-01 - MO Center= 5.8D-01, -3.9D-14, -5.7D-01, r^2= 2.5D+00 + MO Center= 5.8D-01, -5.9D-14, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.564419 3 H s 6 -1.471519 1 O s @@ -75536,7 +76416,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.232304 1 O px Vector 8 Occ=0.000000D+00 E= 9.873135D-01 - MO Center= -5.1D-01, 2.0D-14, -1.8D-02, r^2= 1.3D+00 + MO Center= -5.1D-01, -3.1D-14, -1.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.970662 2 H s 7 0.850232 1 O px @@ -75546,7 +76426,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.174467 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.089801D+00 - MO Center= -2.8D-01, -2.4D-13, 2.2D-01, r^2= 1.4D+00 + MO Center= -2.8D-01, -2.1D-13, 2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.984327 1 O pz 17 -0.701080 2 H s @@ -75556,13 +76436,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.431267 1 O s 3 0.268549 1 O px Vector 10 Occ=0.000000D+00 E= 1.157180D+00 - MO Center= 1.4D-02, -2.2D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.4D-02, 1.2D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042474 1 O py 4 -0.953898 1 O py Vector 11 Occ=0.000000D+00 E= 1.313428D+00 - MO Center= 6.9D-02, 3.0D-14, 1.5D-01, r^2= 1.4D+00 + MO Center= 6.9D-02, 1.1D-14, 1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.609984 1 O px 19 -1.204258 3 H s @@ -75571,17 +76451,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.451671 3 H s 9 0.340844 1 O pz Vector 12 Occ=0.000000D+00 E= 1.486620D+00 - MO Center= 1.2D-01, 2.9D-14, -2.8D-01, r^2= 1.5D+00 + MO Center= 1.2D-01, 2.2D-14, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.735562 1 O s 19 -1.895851 3 H s 2 -1.558646 1 O s 9 -0.980143 1 O pz - 10 -0.701420 1 O dxx 18 -0.431757 3 H s - 15 -0.431419 1 O dzz 16 -0.379824 2 H s + 10 -0.701420 1 O dxx 15 -0.431419 1 O dzz + 18 -0.431757 3 H s 16 -0.379824 2 H s 17 -0.372936 2 H s 7 0.296765 1 O px Vector 13 Occ=0.000000D+00 E= 1.829784D+00 - MO Center= 2.7D-01, 7.2D-14, -6.3D-02, r^2= 7.4D-01 + MO Center= 2.7D-01, 7.5D-14, -6.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546254 1 O s 19 -1.196187 3 H s @@ -75591,14 +76471,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.341021 1 O dxx 5 0.290121 1 O pz Vector 14 Occ=0.000000D+00 E= 1.997066D+00 - MO Center= 1.3D-02, -1.5D-13, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.3D-02, 5.7D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.992187 1 O dzz 10 -0.521756 1 O dxx 13 -0.456832 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.002250D+00 - MO Center= 1.2D-02, 3.7D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.2D-02, -1.8D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.631912 1 O dxy 14 -0.576385 1 O dyz @@ -75610,9 +76490,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.575809873041 0.000000000000 -1.155115489050 - 0.000000000000 4.655887951266 0.000000000000 - -1.155115489050 0.000000000000 3.080078078224 + 1.575809873323 0.000000000000 -1.155115489016 + 0.000000000000 4.655887951142 0.000000000000 + -1.155115489016 0.000000000000 3.080078077819 Mulliken analysis of the total density -------------------------------------- @@ -75628,17 +76508,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.200207 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.794552 0.000000 0.159349 2 2 0 0 -3.120910 0.000000 3.043595 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.380249 0.000000 1.084352 2 0 2 0 -5.052407 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.312814 0.000000 1.422565 NWChem Property Module @@ -75653,19 +76533,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8193872936 A.U. + Dipole moment 0.8193872937 A.U. DMX -0.2002070050 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7945518813 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8193872936 A.U. + Total dipole 0.8193872937 A.U. - Dipole moment 2.0826905015 Debye(s) - DMX -0.5088792943 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0195647029 DMZEFC 0.0000000000 + Dipole moment 2.0826905017 Debye(s) + DMX -0.5088792942 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0195647030 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0826905015 DEBYE(S) + Total dipole 2.0826905017 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -75683,8 +76563,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -75698,7 +76578,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 42.7s + Forming initial guess at 82.0s Loading old vectors from job with title : @@ -75706,7 +76586,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 42.7s + Starting SCF solution at 82.0s @@ -75721,48 +76601,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.6519006345 1.65D-01 6.60D-02 40.0 - 2 -75.6532998409 8.27D-03 3.43D-03 40.0 - 3 -75.6533068448 3.27D-05 1.31D-05 40.0 - 4 -75.6533068449 2.69D-08 1.24D-08 40.1 + 1 -75.6519006346 1.65D-01 6.60D-02 81.4 + 2 -75.6532998410 8.27D-03 3.43D-03 81.5 + 3 -75.6533068450 3.27D-05 1.31D-05 81.5 + 4 -75.6533068451 2.69D-08 1.24D-08 81.7 Final RHF results ------------------ - Total SCF energy = -75.653306844938 - One-electron energy = -126.483573683922 - Two-electron energy = 39.329669197663 - Nuclear repulsion energy = 11.500597641321 + Total SCF energy = -75.653306845050 + One-electron energy = -126.483573683223 + Two-electron energy = 39.329669197349 + Nuclear repulsion energy = 11.500597640824 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5381 - 2 -1.4870 - 3 -0.7848 - 4 -0.5857 - 5 -0.5166 - 6 0.2050 - 7 0.3278 - 8 0.9752 - 9 1.0908 - 10 1.1603 - 11 1.3063 - 12 1.4781 - 13 1.7820 - 14 1.9991 - 15 2.0043 + 1 -20.5381 + 2 -1.4870 + 3 -0.7848 + 4 -0.5857 + 5 -0.5166 + 6 0.2050 + 7 0.3278 + 8 0.9752 + 9 1.0908 + 10 1.1603 + 11 1.3063 + 12 1.4781 + 13 1.7820 + 14 1.9991 + 15 2.0043 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.486973D+00 - MO Center= 1.7D-01, -9.7D-14, -9.7D-02, r^2= 3.9D-01 + MO Center= 1.7D-01, -9.7D-15, -9.7D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.462788 1 O s 6 0.290606 1 O s @@ -75770,7 +76650,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.155198 1 O pz Vector 3 Occ=2.000000D+00 E=-7.847830D-01 - MO Center= -2.3D-01, -5.8D-14, -1.2D-02, r^2= 6.1D-01 + MO Center= -2.3D-01, -1.7D-14, -1.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.510108 1 O px 6 -0.277998 1 O s @@ -75778,7 +76658,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.202727 2 H s 5 -0.163200 1 O pz Vector 4 Occ=2.000000D+00 E=-5.857097D-01 - MO Center= -3.2D-02, 1.2D-13, 1.7D-01, r^2= 6.9D-01 + MO Center= -3.2D-02, 2.0D-13, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.552982 1 O pz 9 0.385524 1 O pz @@ -75786,13 +76666,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.158136 1 O s Vector 5 Occ=2.000000D+00 E=-5.165979D-01 - MO Center= 3.0D-02, 6.4D-13, 8.3D-02, r^2= 5.9D-01 + MO Center= 3.0D-02, 1.6D-13, 8.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648727 1 O py 8 0.501128 1 O py Vector 6 Occ=0.000000D+00 E= 2.049981D-01 - MO Center= -6.4D-01, -1.3D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= -6.4D-01, -1.1D-13, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.397568 1 O s 17 -1.273204 2 H s @@ -75801,7 +76681,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.176007 1 O pz Vector 7 Occ=0.000000D+00 E= 3.278328D-01 - MO Center= 6.3D-01, -3.7D-14, -5.9D-01, r^2= 2.4D+00 + MO Center= 6.3D-01, -6.8D-14, -5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.471129 3 H s 6 -1.441161 1 O s @@ -75809,7 +76689,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.234334 1 O px Vector 8 Occ=0.000000D+00 E= 9.752399D-01 - MO Center= -5.9D-01, 3.0D-14, -1.5D-01, r^2= 1.3D+00 + MO Center= -5.9D-01, -1.0D-14, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.047608 2 H s 17 -0.750450 2 H s @@ -75819,7 +76699,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.202054 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.090795D+00 - MO Center= -2.9D-01, -3.0D-13, 3.1D-01, r^2= 1.4D+00 + MO Center= -2.9D-01, -2.6D-13, 3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.997387 1 O pz 7 -0.714705 1 O px @@ -75829,13 +76709,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.493951 2 H s 3 0.277237 1 O px Vector 10 Occ=0.000000D+00 E= 1.160250D+00 - MO Center= 1.5D-02, -2.0D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.5D-02, 1.5D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041278 1 O py 4 -0.955689 1 O py Vector 11 Occ=0.000000D+00 E= 1.306261D+00 - MO Center= 1.3D-01, 3.1D-14, 1.9D-01, r^2= 1.3D+00 + MO Center= 1.3D-01, 5.0D-15, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.587007 1 O px 19 -1.144000 3 H s @@ -75844,7 +76724,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.491664 3 H s 9 0.297307 1 O pz Vector 12 Occ=0.000000D+00 E= 1.478138D+00 - MO Center= 9.6D-02, 3.5D-14, -3.0D-01, r^2= 1.5D+00 + MO Center= 9.6D-02, 2.6D-14, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.510591 1 O s 19 -1.734170 3 H s @@ -75854,24 +76734,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.380504 2 H s 13 -0.277604 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.781998D+00 - MO Center= 3.1D-01, 6.6D-14, -9.5D-02, r^2= 7.4D-01 + MO Center= 3.1D-01, 7.0D-14, -9.5D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.505944 1 O s 19 -1.202798 3 H s 2 -0.833483 1 O s 12 -0.756801 1 O dxz - 3 -0.582584 1 O px 18 0.579654 3 H s - 7 0.576931 1 O px 13 -0.521081 1 O dyy + 3 -0.582584 1 O px 7 0.576931 1 O px + 18 0.579654 3 H s 13 -0.521081 1 O dyy 5 0.324313 1 O pz 10 0.261556 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.999077D+00 - MO Center= 1.2D-02, -1.5D-13, 1.5D-01, r^2= 6.2D-01 + MO Center= 1.2D-02, -1.3D-15, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999058 1 O dzz 10 -0.547682 1 O dxx 13 -0.421710 1 O dyy 6 -0.182551 1 O s Vector 15 Occ=0.000000D+00 E= 2.004283D+00 - MO Center= 1.0D-02, -2.3D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.0D-02, -2.0D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.608814 1 O dxy 14 -0.638397 1 O dyz @@ -75883,9 +76763,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.708620210921 0.000000000000 -1.206247712238 - 0.000000000000 5.045167580027 0.000000000000 - -1.206247712238 0.000000000000 3.336547369106 + 1.708620211264 0.000000000000 -1.206247712242 + 0.000000000000 5.045167580261 0.000000000000 + -1.206247712242 0.000000000000 3.336547368996 Mulliken analysis of the total density -------------------------------------- @@ -75901,17 +76781,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.191460 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.809832 0.000000 0.123938 2 2 0 0 -3.089626 0.000000 3.298073 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.401159 0.000000 1.133672 2 0 2 0 -5.116882 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.338169 0.000000 1.540270 NWChem Property Module @@ -75928,17 +76808,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8321567911 A.U. DMX -0.1914604914 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8098319611 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8321567911 A.U. - Dipole moment 2.1151475719 Debye(s) - DMX -0.4866477061 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0584030852 DMZEFC 0.0000000000 + Dipole moment 2.1151475721 Debye(s) + DMX -0.4866477060 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0584030854 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1151475719 DEBYE(S) + Total dipole 2.1151475721 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -75956,8 +76836,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -75971,7 +76851,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 42.8s + Forming initial guess at 82.3s Loading old vectors from job with title : @@ -75979,7 +76859,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 42.8s + Starting SCF solution at 82.3s @@ -75994,55 +76874,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7405436293 1.57D-01 6.49D-02 40.1 - 2 -75.7418606944 8.37D-03 3.39D-03 40.1 - 3 -75.7418679308 3.76D-05 1.51D-05 40.2 - 4 -75.7418679309 3.22D-08 1.25D-08 40.2 + 1 -75.7405436293 1.57D-01 6.49D-02 81.7 + 2 -75.7418606944 8.37D-03 3.39D-03 81.8 + 3 -75.7418679308 3.76D-05 1.51D-05 81.8 + 4 -75.7418679309 3.22D-08 1.25D-08 81.9 Final RHF results ------------------ - Total SCF energy = -75.741867930925 - One-electron energy = -125.695865979210 - Two-electron energy = 38.989009805585 - Nuclear repulsion energy = 10.964988242700 + Total SCF energy = -75.741867930883 + One-electron energy = -125.695865979825 + Two-electron energy = 38.989009805842 + Nuclear repulsion energy = 10.964988243100 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5408 - 2 -1.4606 - 3 -0.7669 - 4 -0.5780 - 5 -0.5126 - 6 0.1965 - 7 0.3243 - 8 0.9625 - 9 1.0948 - 10 1.1627 - 11 1.2991 - 12 1.4701 - 13 1.7280 - 14 2.0025 - 15 2.0074 + 1 -20.5408 + 2 -1.4606 + 3 -0.7669 + 4 -0.5780 + 5 -0.5126 + 6 0.1965 + 7 0.3243 + 8 0.9625 + 9 1.0948 + 10 1.1627 + 11 1.2991 + 12 1.4701 + 13 1.7280 + 14 2.0025 + 15 2.0074 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.460605D+00 - MO Center= 1.7D-01, -9.9D-14, -9.0D-02, r^2= 4.1D-01 + MO Center= 1.7D-01, -9.1D-15, -9.0D-02, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465849 1 O s 6 0.317872 1 O s 18 0.267231 3 H s 1 -0.210431 1 O s Vector 3 Occ=2.000000D+00 E=-7.668979D-01 - MO Center= -2.1D-01, -5.5D-14, -7.3D-03, r^2= 6.3D-01 + MO Center= -2.1D-01, -1.4D-14, -7.3D-03, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502683 1 O px 6 -0.278194 1 O s @@ -76050,7 +76930,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.193263 2 H s 5 -0.176881 1 O pz Vector 4 Occ=2.000000D+00 E=-5.779645D-01 - MO Center= -4.8D-02, 1.1D-13, 1.4D-01, r^2= 7.3D-01 + MO Center= -4.8D-02, 2.1D-13, 1.4D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.544265 1 O pz 9 0.387363 1 O pz @@ -76058,13 +76938,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.154271 1 O s Vector 5 Occ=2.000000D+00 E=-5.126308D-01 - MO Center= 3.0D-02, 6.6D-13, 8.6D-02, r^2= 5.9D-01 + MO Center= 3.0D-02, 1.4D-13, 8.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647024 1 O py 8 0.503048 1 O py Vector 6 Occ=0.000000D+00 E= 1.965250D-01 - MO Center= -6.7D-01, -6.8D-15, -6.2D-01, r^2= 2.1D+00 + MO Center= -6.7D-01, -1.0D-13, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.299793 1 O s 17 -1.246692 2 H s @@ -76073,7 +76953,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.186675 1 O pz Vector 7 Occ=0.000000D+00 E= 3.242633D-01 - MO Center= 6.8D-01, -3.4D-14, -6.0D-01, r^2= 2.3D+00 + MO Center= 6.8D-01, -7.7D-14, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.381533 3 H s 6 -1.406625 1 O s @@ -76081,7 +76961,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.236824 1 O px 9 0.165006 1 O pz Vector 8 Occ=0.000000D+00 E= 9.624542D-01 - MO Center= -6.7D-01, 3.4D-14, -2.6D-01, r^2= 1.3D+00 + MO Center= -6.7D-01, 2.1D-15, -2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.089736 2 H s 17 -0.887843 2 H s @@ -76091,7 +76971,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.179441 3 H s 2 -0.160539 1 O s Vector 9 Occ=0.000000D+00 E= 1.094793D+00 - MO Center= -3.0D-01, -3.8D-13, 3.7D-01, r^2= 1.3D+00 + MO Center= -3.0D-01, -3.1D-13, 3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.987363 1 O pz 7 -0.770842 1 O px @@ -76101,13 +76981,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.382469 2 H s 3 0.277797 1 O px Vector 10 Occ=0.000000D+00 E= 1.162655D+00 - MO Center= 1.6D-02, -1.6D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.6D-02, 1.9D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040367 1 O py 4 -0.957049 1 O py Vector 11 Occ=0.000000D+00 E= 1.299058D+00 - MO Center= 1.8D-01, 3.8D-14, 2.2D-01, r^2= 1.3D+00 + MO Center= 1.8D-01, 5.1D-16, 2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.555932 1 O px 6 1.128332 1 O s @@ -76117,7 +76997,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.167669 1 O s Vector 12 Occ=0.000000D+00 E= 1.470078D+00 - MO Center= 6.6D-02, 4.0D-14, -3.1D-01, r^2= 1.4D+00 + MO Center= 6.6D-02, 2.9D-14, -3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.275692 1 O s 19 -1.572219 3 H s @@ -76127,7 +77007,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.382565 2 H s 13 -0.264415 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.727969D+00 - MO Center= 3.6D-01, 6.0D-14, -1.3D-01, r^2= 7.5D-01 + MO Center= 3.6D-01, 6.2D-14, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.489411 1 O s 19 -1.223428 3 H s @@ -76137,14 +77017,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.349966 1 O pz 9 -0.204100 1 O pz Vector 14 Occ=0.000000D+00 E= 2.002536D+00 - MO Center= 1.2D-02, -1.5D-13, 1.5D-01, r^2= 6.2D-01 + MO Center= 1.2D-02, -5.8D-15, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.002380 1 O dzz 10 -0.564911 1 O dxx 13 -0.397263 1 O dyy 6 -0.212999 1 O s Vector 15 Occ=0.000000D+00 E= 2.007377D+00 - MO Center= 9.2D-03, -7.4D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 9.2D-03, -2.3D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.589835 1 O dxy 14 -0.684628 1 O dyz @@ -76156,9 +77036,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.847216391287 0.000000000000 -1.257379933940 - 0.000000000000 5.451274191777 0.000000000000 - -1.257379933940 0.000000000000 3.604057800491 + 1.847216391334 0.000000000000 -1.257379933850 + 0.000000000000 5.451274191341 0.000000000000 + -1.257379933850 0.000000000000 3.604057800007 Mulliken analysis of the total density -------------------------------------- @@ -76174,17 +77054,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.181314 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.824391 0.000000 0.088527 2 2 0 0 -3.055091 0.000000 3.563506 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.420121 0.000000 1.182992 2 0 2 0 -5.179290 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.359399 0.000000 1.663398 NWChem Property Module @@ -76201,14 +77081,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8440940335 A.U. DMX -0.1813139655 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8243906739 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8440940335 A.U. Dipole moment 2.1454892450 Debye(s) DMX -0.4608576149 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.0954079219 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1454892450 DEBYE(S) @@ -76229,8 +77109,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -76244,7 +77124,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 43.0s + Forming initial guess at 82.6s Loading old vectors from job with title : @@ -76252,7 +77132,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 43.0s + Starting SCF solution at 82.6s @@ -76267,55 +77147,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8060707894 1.49D-01 6.25D-02 40.3 - 2 -75.8072984747 8.35D-03 3.35D-03 40.3 - 3 -75.8073059813 3.97D-05 1.65D-05 40.3 - 4 -75.8073059814 3.52D-08 1.43D-08 40.4 + 1 -75.8060707894 1.49D-01 6.25D-02 82.0 + 2 -75.8072984747 8.35D-03 3.35D-03 82.0 + 3 -75.8073059813 3.97D-05 1.65D-05 82.1 + 4 -75.8073059814 3.52D-08 1.43D-08 82.2 Final RHF results ------------------ - Total SCF energy = -75.807305981401 - One-electron energy = -124.954611674224 - Two-electron energy = 38.667838390970 - Nuclear repulsion energy = 10.479467301853 + Total SCF energy = -75.807305981422 + One-electron energy = -124.954611674167 + Two-electron energy = 38.667838390940 + Nuclear repulsion energy = 10.479467301805 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5450 - 2 -1.4354 - 3 -0.7498 - 4 -0.5702 - 5 -0.5091 - 6 0.1876 - 7 0.3203 - 8 0.9504 - 9 1.1002 - 10 1.1645 - 11 1.2913 - 12 1.4624 - 13 1.6698 - 14 2.0071 - 15 2.0114 + 1 -20.5450 + 2 -1.4354 + 3 -0.7498 + 4 -0.5702 + 5 -0.5091 + 6 0.1876 + 7 0.3203 + 8 0.9504 + 9 1.1002 + 10 1.1645 + 11 1.2913 + 12 1.4624 + 13 1.6698 + 14 2.0071 + 15 2.0114 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.435391D+00 - MO Center= 1.7D-01, -1.0D-13, -8.3D-02, r^2= 4.2D-01 + MO Center= 1.7D-01, -8.1D-15, -8.3D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468308 1 O s 6 0.343279 1 O s 18 0.250924 3 H s 1 -0.209619 1 O s Vector 3 Occ=2.000000D+00 E=-7.498169D-01 - MO Center= -1.9D-01, -5.1D-14, -2.4D-03, r^2= 6.5D-01 + MO Center= -1.9D-01, -9.5D-15, -2.4D-03, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495340 1 O px 6 -0.277967 1 O s @@ -76323,7 +77203,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.190370 1 O pz 16 -0.183580 2 H s Vector 4 Occ=2.000000D+00 E=-5.701966D-01 - MO Center= -6.5D-02, 1.1D-13, 1.2D-01, r^2= 7.6D-01 + MO Center= -6.5D-02, 2.1D-13, 1.2D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.535160 1 O pz 9 0.387987 1 O pz @@ -76331,13 +77211,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.150448 1 O s Vector 5 Occ=2.000000D+00 E=-5.090728D-01 - MO Center= 3.0D-02, 6.7D-13, 8.9D-02, r^2= 5.9D-01 + MO Center= 3.0D-02, 1.3D-13, 8.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645850 1 O py 8 0.504392 1 O py Vector 6 Occ=0.000000D+00 E= 1.876051D-01 - MO Center= -6.9D-01, -2.3D-15, -6.1D-01, r^2= 2.0D+00 + MO Center= -6.9D-01, -9.1D-14, -6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.217052 2 H s 6 -1.207608 1 O s @@ -76346,7 +77226,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.197080 1 O pz Vector 7 Occ=0.000000D+00 E= 3.203178D-01 - MO Center= 7.3D-01, -3.1D-14, -6.1D-01, r^2= 2.3D+00 + MO Center= 7.3D-01, -8.4D-14, -6.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.294929 3 H s 6 -1.367713 1 O s @@ -76354,7 +77234,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.239872 1 O px 9 0.188329 1 O pz Vector 8 Occ=0.000000D+00 E= 9.503822D-01 - MO Center= -7.4D-01, 3.6D-14, -3.4D-01, r^2= 1.3D+00 + MO Center= -7.4D-01, 8.8D-15, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.112873 2 H s 17 -0.991280 2 H s @@ -76364,7 +77244,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.191750 1 O s Vector 9 Occ=0.000000D+00 E= 1.100224D+00 - MO Center= -3.1D-01, -4.6D-13, 4.2D-01, r^2= 1.3D+00 + MO Center= -3.1D-01, -3.5D-13, 4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.964231 1 O pz 7 -0.779351 1 O px @@ -76374,13 +77254,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.299042 2 H s 3 0.273099 1 O px Vector 10 Occ=0.000000D+00 E= 1.164488D+00 - MO Center= 1.7D-02, -1.1D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.7D-02, 2.4D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039718 1 O py 4 -0.958018 1 O py Vector 11 Occ=0.000000D+00 E= 1.291270D+00 - MO Center= 2.2D-01, 5.0D-14, 2.5D-01, r^2= 1.2D+00 + MO Center= 2.2D-01, -3.3D-15, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.515102 1 O px 6 1.231657 1 O s @@ -76390,7 +77270,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.196749 1 O pz 12 0.165148 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.462381D+00 - MO Center= 3.3D-02, 4.4D-14, -3.2D-01, r^2= 1.4D+00 + MO Center= 3.3D-02, 3.1D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.026428 1 O s 2 -1.428265 1 O s @@ -76400,7 +77280,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.380506 2 H s 5 0.297761 1 O pz Vector 13 Occ=0.000000D+00 E= 1.669775D+00 - MO Center= 4.1D-01, 5.5D-14, -1.6D-01, r^2= 7.6D-01 + MO Center= 4.1D-01, 5.1D-14, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.516776 1 O s 19 -1.264031 3 H s @@ -76410,14 +77290,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.367353 1 O pz 9 -0.215415 1 O pz Vector 14 Occ=0.000000D+00 E= 2.007063D+00 - MO Center= 1.2D-02, -1.5D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.2D-02, -8.9D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003830 1 O dzz 10 -0.577184 1 O dxx 13 -0.379861 1 O dyy 6 -0.224737 1 O s Vector 15 Occ=0.000000D+00 E= 2.011432D+00 - MO Center= 8.2D-03, -1.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 8.2D-03, -2.5D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.574517 1 O dxy 14 -0.719438 1 O dyz @@ -76429,9 +77309,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.991598414138 0.000000000000 -1.308512154156 - 0.000000000000 5.874207786518 0.000000000000 - -1.308512154156 0.000000000000 3.882609372380 + 1.991598414241 0.000000000000 -1.308512154102 + 0.000000000000 5.874207786458 0.000000000000 + -1.308512154102 0.000000000000 3.882609372217 Mulliken analysis of the total density -------------------------------------- @@ -76447,17 +77327,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.169874 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.838022 0.000000 0.053116 2 2 0 0 -3.017798 0.000000 3.839895 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.436800 0.000000 1.232312 2 0 2 0 -5.239693 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.376719 0.000000 1.791948 NWChem Property Module @@ -76474,17 +77354,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8550659877 A.U. DMX -0.1698738366 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8380219108 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8550659877 A.U. - Dipole moment 2.1733773817 Debye(s) + Dipole moment 2.1733773818 Debye(s) DMX -0.4317794877 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1300553320 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1733773817 DEBYE(S) + Total dipole 2.1733773818 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -76502,8 +77382,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -76517,7 +77397,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 43.1s + Forming initial guess at 82.9s Loading old vectors from job with title : @@ -76525,7 +77405,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 43.1s + Starting SCF solution at 82.9s @@ -76540,63 +77420,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8534301085 1.41D-01 5.91D-02 40.4 - 2 -75.8545655049 8.31D-03 3.27D-03 40.4 - 3 -75.8545732374 4.25D-05 1.63D-05 40.5 - 4 -75.8545732376 4.25D-08 2.06D-08 40.5 + 1 -75.8534301085 1.41D-01 5.91D-02 82.3 + 2 -75.8545655049 8.31D-03 3.27D-03 82.3 + 3 -75.8545732375 4.25D-05 1.63D-05 82.4 + 4 -75.8545732376 4.25D-08 2.06D-08 82.5 Final RHF results ------------------ - Total SCF energy = -75.854573237579 - One-electron energy = -124.256385486669 - Two-electron energy = 38.364725901436 - Nuclear repulsion energy = 10.037086347655 + Total SCF energy = -75.854573237630 + One-electron energy = -124.256385486015 + Two-electron energy = 38.364725901151 + Nuclear repulsion energy = 10.037086347235 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5501 - 2 -1.4116 - 3 -0.7335 - 4 -0.5624 - 5 -0.5059 - 6 0.1783 - 7 0.3159 - 8 0.9398 - 9 1.1060 - 10 1.1658 - 11 1.2823 - 12 1.4549 - 13 1.6104 - 14 2.0124 - 15 2.0163 + 1 -20.5501 + 2 -1.4116 + 3 -0.7335 + 4 -0.5624 + 5 -0.5059 + 6 0.1783 + 7 0.3159 + 8 0.9398 + 9 1.1060 + 10 1.1658 + 11 1.2823 + 12 1.4549 + 13 1.6104 + 14 2.0124 + 15 2.0163 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.411553D+00 - MO Center= 1.7D-01, -1.0D-13, -7.5D-02, r^2= 4.3D-01 + MO Center= 1.7D-01, -6.9D-15, -7.5D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470407 1 O s 6 0.366689 1 O s 18 0.235596 3 H s 1 -0.209298 1 O s Vector 3 Occ=2.000000D+00 E=-7.335143D-01 - MO Center= -1.7D-01, -4.7D-14, 2.1D-03, r^2= 6.8D-01 + MO Center= -1.7D-01, -4.6D-15, 2.1D-03, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488009 1 O px 6 -0.277241 1 O s - 18 0.261149 3 H s 7 0.260367 1 O px + 7 0.260367 1 O px 18 0.261149 3 H s 5 -0.203506 1 O pz 16 -0.173748 2 H s Vector 4 Occ=2.000000D+00 E=-5.624029D-01 - MO Center= -8.4D-02, 9.5D-14, 9.7D-02, r^2= 8.0D-01 + MO Center= -8.4D-02, 2.2D-13, 9.7D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.525698 1 O pz 9 0.387446 1 O pz @@ -76604,13 +77484,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.163981 2 H s Vector 5 Occ=2.000000D+00 E=-5.059120D-01 - MO Center= 3.0D-02, 6.9D-13, 9.2D-02, r^2= 5.9D-01 + MO Center= 3.0D-02, 1.1D-13, 9.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645152 1 O py 8 0.505223 1 O py Vector 6 Occ=0.000000D+00 E= 1.783262D-01 - MO Center= -7.1D-01, 9.5D-16, -6.0D-01, r^2= 2.0D+00 + MO Center= -7.1D-01, -8.0D-14, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.185087 2 H s 6 -1.121222 1 O s @@ -76619,7 +77499,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.207162 1 O pz Vector 7 Occ=0.000000D+00 E= 3.159258D-01 - MO Center= 7.7D-01, -2.8D-14, -6.2D-01, r^2= 2.2D+00 + MO Center= 7.7D-01, -8.9D-14, -6.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.210928 3 H s 6 -1.324698 1 O s @@ -76627,7 +77507,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.243554 1 O px 9 0.209194 1 O pz Vector 8 Occ=0.000000D+00 E= 9.397597D-01 - MO Center= -8.0D-01, 3.8D-14, -4.1D-01, r^2= 1.3D+00 + MO Center= -8.0D-01, 1.2D-14, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.126452 2 H s 17 -1.070615 2 H s @@ -76637,7 +77517,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.212905 1 O s Vector 9 Occ=0.000000D+00 E= 1.106024D+00 - MO Center= -3.1D-01, -5.7D-13, 4.6D-01, r^2= 1.2D+00 + MO Center= -3.1D-01, -4.1D-13, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.933527 1 O pz 6 0.887391 1 O s @@ -76647,13 +77527,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.271143 1 O dyy 3 0.264018 1 O px Vector 10 Occ=0.000000D+00 E= 1.165836D+00 - MO Center= 1.8D-02, -5.0D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.8D-02, 3.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039306 1 O py 4 -0.958635 1 O py Vector 11 Occ=0.000000D+00 E= 1.282278D+00 - MO Center= 2.6D-01, 7.2D-14, 2.6D-01, r^2= 1.1D+00 + MO Center= 2.6D-01, -1.0D-14, 2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.459680 1 O px 6 1.300110 1 O s @@ -76663,7 +77543,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.196059 1 O dxz 10 -0.152621 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.454870D+00 - MO Center= -5.3D-03, 4.4D-14, -3.2D-01, r^2= 1.3D+00 + MO Center= -5.3D-03, 3.2D-14, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.752139 1 O s 2 -1.359738 1 O s @@ -76673,24 +77553,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.376525 2 H s 5 0.336892 1 O pz Vector 13 Occ=0.000000D+00 E= 1.610354D+00 - MO Center= 4.6D-01, 5.1D-14, -1.9D-01, r^2= 7.9D-01 + MO Center= 4.6D-01, 3.8D-14, -1.9D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.614602 1 O s 19 -1.329648 3 H s 2 -0.850163 1 O s 3 -0.726937 1 O px - 18 0.716856 3 H s 7 0.715502 1 O px + 7 0.715502 1 O px 18 0.716856 3 H s 12 -0.482460 1 O dxz 13 -0.415143 1 O dyy 5 0.378613 1 O pz 9 -0.249635 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012352D+00 - MO Center= 1.1D-02, -1.5D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.1D-02, -1.1D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004153 1 O dzz 10 -0.586730 1 O dxx 13 -0.366971 1 O dyy 6 -0.224608 1 O s Vector 15 Occ=0.000000D+00 E= 2.016296D+00 - MO Center= 7.5D-03, -1.5D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 7.5D-03, -2.7D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.562269 1 O dxy 14 -0.745886 1 O dyz @@ -76702,9 +77582,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.141766279476 0.000000000000 -1.359644372884 - 0.000000000000 6.313968364249 0.000000000000 - -1.359644372884 0.000000000000 4.172202084772 + 2.141766279637 0.000000000000 -1.359644372867 + 0.000000000000 6.313968364595 0.000000000000 + -1.359644372867 0.000000000000 4.172202084958 Mulliken analysis of the total density -------------------------------------- @@ -76720,17 +77600,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.157310 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.850525 0.000000 0.017705 2 2 0 0 -2.978293 0.000000 4.127239 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.450963 0.000000 1.281632 2 0 2 0 -5.298137 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.390392 0.000000 1.925920 NWChem Property Module @@ -76746,15 +77626,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8649499324 A.U. - DMX -0.1573096757 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.1573096756 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8505245743 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8649499324 A.U. Dipole moment 2.1985000530 Debye(s) DMX -0.3998443347 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1618341729 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1985000530 DEBYE(S) @@ -76775,8 +77655,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -76790,7 +77670,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 43.3s + Forming initial guess at 83.2s Loading old vectors from job with title : @@ -76798,7 +77678,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 43.3s + Starting SCF solution at 83.2s @@ -76813,55 +77693,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8864729553 1.33D-01 5.49D-02 40.6 - 2 -75.8875171436 8.22D-03 3.18D-03 40.6 - 3 -75.8875249878 4.56D-05 1.87D-05 40.6 - 4 -75.8875249880 4.78D-08 1.84D-08 40.7 + 1 -75.8864729553 1.33D-01 5.49D-02 82.6 + 2 -75.8875171436 8.22D-03 3.18D-03 82.6 + 3 -75.8875249878 4.56D-05 1.87D-05 82.7 + 4 -75.8875249879 4.78D-08 1.84D-08 82.8 Final RHF results ------------------ - Total SCF energy = -75.887524987957 - One-electron energy = -123.597959073496 - Two-electron energy = 38.078280372740 - Nuclear repulsion energy = 9.632153712799 + Total SCF energy = -75.887524987948 + One-electron energy = -123.597959073948 + Two-electron energy = 38.078280372940 + Nuclear repulsion energy = 9.632153713060 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5558 - 2 -1.3892 - 3 -0.7180 - 4 -0.5546 - 5 -0.5031 - 6 0.1688 - 7 0.3110 - 8 0.9309 - 9 1.1115 - 10 1.1668 - 11 1.2712 - 12 1.4471 - 13 1.5533 - 14 2.0181 - 15 2.0218 + 1 -20.5558 + 2 -1.3892 + 3 -0.7180 + 4 -0.5546 + 5 -0.5031 + 6 0.1688 + 7 0.3110 + 8 0.9309 + 9 1.1115 + 10 1.1668 + 11 1.2712 + 12 1.4471 + 13 1.5533 + 14 2.0181 + 15 2.0218 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.389233D+00 - MO Center= 1.6D-01, -1.1D-13, -6.7D-02, r^2= 4.5D-01 + MO Center= 1.6D-01, -5.5D-15, -6.7D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472345 1 O s 6 0.388059 1 O s 18 0.221220 3 H s 1 -0.209375 1 O s Vector 3 Occ=2.000000D+00 E=-7.179597D-01 - MO Center= -1.5D-01, -4.3D-14, 5.9D-03, r^2= 7.0D-01 + MO Center= -1.5D-01, 9.8D-16, 5.9D-03, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.480667 1 O px 6 -0.275919 1 O s @@ -76869,7 +77749,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.216146 1 O pz 16 -0.163846 2 H s Vector 4 Occ=2.000000D+00 E=-5.545925D-01 - MO Center= -1.1D-01, 8.4D-14, 7.3D-02, r^2= 8.3D-01 + MO Center= -1.1D-01, 2.2D-13, 7.3D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.515941 1 O pz 9 0.385833 1 O pz @@ -76877,13 +77757,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.179135 2 H s Vector 5 Occ=2.000000D+00 E=-5.031409D-01 - MO Center= 3.0D-02, 7.1D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= 3.0D-02, 9.6D-14, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644877 1 O py 8 0.505595 1 O py Vector 6 Occ=0.000000D+00 E= 1.687778D-01 - MO Center= -7.2D-01, 3.1D-15, -6.0D-01, r^2= 2.0D+00 + MO Center= -7.2D-01, -7.0D-14, -6.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.151616 2 H s 6 -1.040623 1 O s @@ -76892,7 +77772,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.216888 1 O pz Vector 7 Occ=0.000000D+00 E= 3.110202D-01 - MO Center= 8.0D-01, -2.5D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= 8.0D-01, -9.3D-14, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.129299 3 H s 6 -1.278113 1 O s @@ -76900,17 +77780,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.247901 1 O px 9 0.227632 1 O pz Vector 8 Occ=0.000000D+00 E= 9.309070D-01 - MO Center= -8.6D-01, 3.8D-14, -4.7D-01, r^2= 1.3D+00 + MO Center= -8.6D-01, 1.4D-14, -4.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.135358 2 H s 17 -1.132602 2 H s - 6 0.643167 1 O s 12 0.233753 1 O dxz - 9 -0.233163 1 O pz 2 -0.227581 1 O s + 6 0.643167 1 O s 9 -0.233163 1 O pz + 12 0.233753 1 O dxz 2 -0.227581 1 O s 5 0.227199 1 O pz 18 -0.208223 3 H s 3 0.157737 1 O px 7 0.157432 1 O px Vector 9 Occ=0.000000D+00 E= 1.111460D+00 - MO Center= -3.0D-01, -7.1D-13, 4.8D-01, r^2= 1.2D+00 + MO Center= -3.0D-01, -4.6D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.032723 1 O s 9 0.898015 1 O pz @@ -76920,13 +77800,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.284295 1 O dyy 3 0.250788 1 O px Vector 10 Occ=0.000000D+00 E= 1.166775D+00 - MO Center= 1.9D-02, 3.6D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.9D-02, 3.7D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039110 1 O py 4 -0.958939 1 O py Vector 11 Occ=0.000000D+00 E= 1.271237D+00 - MO Center= 2.9D-01, 1.0D-13, 2.7D-01, r^2= 1.1D+00 + MO Center= 2.9D-01, -2.0D-14, 2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.380966 1 O px 6 1.326740 1 O s @@ -76936,7 +77816,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.227325 1 O dxz 10 -0.173632 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.447149D+00 - MO Center= -5.2D-02, 3.9D-14, -3.2D-01, r^2= 1.2D+00 + MO Center= -5.2D-02, 3.1D-14, -3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.421405 1 O s 2 -1.262801 1 O s @@ -76946,7 +77826,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.369075 1 O dzz 5 0.364188 1 O pz Vector 13 Occ=0.000000D+00 E= 1.553297D+00 - MO Center= 5.1D-01, 5.3D-14, -2.2D-01, r^2= 8.5D-01 + MO Center= 5.1D-01, 2.5D-14, -2.2D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.828358 1 O s 19 -1.425771 3 H s @@ -76956,14 +77836,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.387871 1 O dyy 9 -0.324365 1 O pz Vector 14 Occ=0.000000D+00 E= 2.018147D+00 - MO Center= 1.1D-02, -1.4D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.1D-02, -1.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003688 1 O dzz 10 -0.594921 1 O dxx 13 -0.356843 1 O dyy 6 -0.217137 1 O s Vector 15 Occ=0.000000D+00 E= 2.021791D+00 - MO Center= 7.1D-03, -1.7D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 7.1D-03, -2.8D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.552533 1 O dxy 14 -0.766122 1 O dyz @@ -76975,9 +77855,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.297719987300 0.000000000000 -1.410776590126 - 0.000000000000 6.770555924969 0.000000000000 - -1.410776590126 0.000000000000 4.472835937669 + 2.297719987119 0.000000000000 -1.410776590014 + 0.000000000000 6.770555924565 0.000000000000 + -1.410776590014 0.000000000000 4.472835937446 Mulliken analysis of the total density -------------------------------------- @@ -76993,17 +77873,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.143822 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.861729 0.000000 -0.017705 2 2 0 0 -2.937121 0.000000 4.425539 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.462466 0.000000 1.330952 2 0 2 0 -5.354661 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.400722 0.000000 2.065315 NWChem Property Module @@ -77018,16 +77898,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8736485636 A.U. + Dipole moment 0.8736485635 A.U. DMX -0.1438222961 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8617290524 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8736485636 A.U. + Total dipole 0.8736485635 A.U. Dipole moment 2.2206099352 Debye(s) - DMX -0.3655625763 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.3655625764 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1903133308 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2206099352 DEBYE(S) @@ -77048,8 +77928,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -77063,7 +77943,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 43.4s + Forming initial guess at 83.4s Loading old vectors from job with title : @@ -77071,7 +77951,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 43.4s + Starting SCF solution at 83.4s @@ -77086,55 +77966,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9082198503 1.25D-01 4.96D-02 40.7 - 2 -75.9091766440 8.13D-03 3.10D-03 40.7 - 3 -75.9091845643 4.98D-05 1.99D-05 40.8 - 4 -75.9091845646 5.53D-08 2.14D-08 40.8 + 1 -75.9082198504 1.25D-01 4.96D-02 82.9 + 2 -75.9091766440 8.13D-03 3.10D-03 82.9 + 3 -75.9091845644 4.98D-05 1.99D-05 83.0 + 4 -75.9091845646 5.53D-08 2.14D-08 83.1 Final RHF results ------------------ - Total SCF energy = -75.909184564571 - One-electron energy = -122.976329901324 - Two-electron energy = 37.807186671794 - Nuclear repulsion energy = 9.259958664958 + Total SCF energy = -75.909184564582 + One-electron energy = -122.976329901217 + Two-electron energy = 37.807186671755 + Nuclear repulsion energy = 9.259958664880 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5618 - 2 -1.3685 - 3 -0.7031 - 4 -0.5468 - 5 -0.5008 - 6 0.1590 - 7 0.3055 - 8 0.9239 - 9 1.1160 - 10 1.1674 - 11 1.2570 - 12 1.4382 - 13 1.5029 - 14 2.0242 - 15 2.0277 + 1 -20.5618 + 2 -1.3685 + 3 -0.7031 + 4 -0.5468 + 5 -0.5008 + 6 0.1590 + 7 0.3055 + 8 0.9239 + 9 1.1160 + 10 1.1674 + 11 1.2570 + 12 1.4382 + 13 1.5029 + 14 2.0242 + 15 2.0277 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.368506D+00 - MO Center= 1.6D-01, -1.1D-13, -5.8D-02, r^2= 4.6D-01 + MO Center= 1.6D-01, -3.8D-15, -5.8D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474272 1 O s 6 0.407422 1 O s 1 -0.209772 1 O s 18 0.207726 3 H s Vector 3 Occ=2.000000D+00 E=-7.031196D-01 - MO Center= -1.3D-01, -3.9D-14, 8.9D-03, r^2= 7.2D-01 + MO Center= -1.3D-01, 7.2D-15, 8.9D-03, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.473312 1 O px 6 -0.273902 1 O s @@ -77142,7 +78022,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.228165 1 O pz 16 -0.153957 2 H s Vector 4 Occ=2.000000D+00 E=-5.467828D-01 - MO Center= -1.3D-01, 7.2D-14, 4.8D-02, r^2= 8.7D-01 + MO Center= -1.3D-01, 2.2D-13, 4.8D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.505970 1 O pz 9 0.383271 1 O pz @@ -77150,13 +78030,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.194433 2 H s 3 0.155683 1 O px Vector 5 Occ=2.000000D+00 E=-5.007524D-01 - MO Center= 3.0D-02, 7.3D-13, 9.9D-02, r^2= 6.0D-01 + MO Center= 3.0D-02, 7.9D-14, 9.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644974 1 O py 8 0.505562 1 O py Vector 6 Occ=0.000000D+00 E= 1.590469D-01 - MO Center= -7.3D-01, 4.5D-15, -5.9D-01, r^2= 1.9D+00 + MO Center= -7.3D-01, -6.1D-14, -5.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.117392 2 H s 6 -0.965649 1 O s @@ -77165,7 +78045,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.226241 1 O pz 16 0.159369 2 H s Vector 7 Occ=0.000000D+00 E= 3.055398D-01 - MO Center= 8.2D-01, -2.1D-14, -6.3D-01, r^2= 2.1D+00 + MO Center= 8.2D-01, -9.6D-14, -6.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.049875 3 H s 6 -1.228607 1 O s @@ -77173,7 +78053,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.252908 1 O px 9 0.243730 1 O pz Vector 8 Occ=0.000000D+00 E= 9.239208D-01 - MO Center= -9.2D-01, 3.8D-14, -5.3D-01, r^2= 1.3D+00 + MO Center= -9.2D-01, 1.5D-14, -5.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.181640 2 H s 16 -1.142096 2 H s @@ -77183,7 +78063,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.164466 1 O px Vector 9 Occ=0.000000D+00 E= 1.116017D+00 - MO Center= -2.9D-01, -8.7D-13, 4.9D-01, r^2= 1.2D+00 + MO Center= -2.9D-01, -5.2D-13, 4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.174911 1 O s 9 0.859099 1 O pz @@ -77193,13 +78073,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.295659 1 O dzz 10 -0.247734 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167371D+00 - MO Center= 1.9D-02, 1.3D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.9D-02, 4.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039109 1 O py 4 -0.958965 1 O py Vector 11 Occ=0.000000D+00 E= 1.256962D+00 - MO Center= 3.2D-01, 1.4D-13, 2.6D-01, r^2= 1.0D+00 + MO Center= 3.2D-01, -3.6D-14, 2.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.305670 1 O s 7 1.266434 1 O px @@ -77209,7 +78089,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.257532 1 O dxz 10 -0.193446 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.438208D+00 - MO Center= -1.1D-01, 1.9D-14, -2.8D-01, r^2= 1.1D+00 + MO Center= -1.1D-01, 2.7D-14, -2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.925484 1 O s 2 -1.092124 1 O s @@ -77219,7 +78099,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.382111 2 H s 5 0.363277 1 O pz Vector 13 Occ=0.000000D+00 E= 1.502897D+00 - MO Center= 5.6D-01, 7.0D-14, -2.5D-01, r^2= 9.5D-01 + MO Center= 5.6D-01, 1.5D-14, -2.5D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.251305 1 O s 19 -1.556013 3 H s @@ -77229,14 +78109,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.373582 1 O dyy 12 -0.308744 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.024232D+00 - MO Center= 1.0D-02, -1.4D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.0D-02, -1.3D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.002593 1 O dzz 10 -0.602625 1 O dxx 13 -0.348249 1 O dyy 6 -0.205332 1 O s Vector 15 Occ=0.000000D+00 E= 2.027734D+00 - MO Center= 6.8D-03, -2.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 6.8D-03, -2.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.544831 1 O dxy 14 -0.781673 1 O dyz @@ -77248,9 +78128,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.459459537610 0.000000000000 -1.461908805881 - 0.000000000000 7.243970468679 0.000000000000 - -1.461908805881 0.000000000000 4.784510931069 + 2.459459537481 0.000000000000 -1.461908805806 + 0.000000000000 7.243970468700 0.000000000000 + -1.461908805806 0.000000000000 4.784510931219 Mulliken analysis of the total density -------------------------------------- @@ -77266,17 +78146,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.129622 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.871512 0.000000 -0.053116 2 2 0 0 -2.894783 0.000000 4.734794 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.471227 0.000000 1.380273 2 0 2 0 -5.409308 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.408023 0.000000 2.210132 NWChem Property Module @@ -77293,14 +78173,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8810985405 A.U. DMX -0.1296218165 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8715118030 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8810985405 A.U. Dipole moment 2.2395460310 Debye(s) DMX -0.3294682847 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2151787906 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2395460310 DEBYE(S) @@ -77321,8 +78201,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -77336,7 +78216,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 43.6s + Forming initial guess at 83.7s Loading old vectors from job with title : @@ -77344,7 +78224,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 43.6s + Starting SCF solution at 83.7s @@ -77359,55 +78239,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9210548029 1.17D-01 4.22D-02 40.9 - 2 -75.9219296076 8.00D-03 2.92D-03 40.9 - 3 -75.9219376034 5.35D-05 2.03D-05 40.9 - 4 -75.9219376037 6.10D-08 2.16D-08 41.0 + 1 -75.9210548029 1.17D-01 4.22D-02 83.2 + 2 -75.9219296076 8.00D-03 2.92D-03 83.2 + 3 -75.9219376034 5.35D-05 2.03D-05 83.3 + 4 -75.9219376037 6.10D-08 2.16D-08 83.4 Final RHF results ------------------ - Total SCF energy = -75.921937603681 - One-electron energy = -122.388732365039 - Two-electron energy = 37.550228968700 - Nuclear repulsion energy = 8.916565792658 + Total SCF energy = -75.921937603696 + One-electron energy = -122.388732364435 + Two-electron energy = 37.550228968447 + Nuclear repulsion energy = 8.916565792292 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5680 - 2 -1.3494 - 3 -0.6890 - 4 -0.5390 - 5 -0.4987 - 6 0.1492 - 7 0.2994 - 8 0.9188 - 9 1.1193 - 10 1.1677 - 11 1.2381 - 12 1.4251 - 13 1.4651 - 14 2.0304 - 15 2.0339 + 1 -20.5680 + 2 -1.3494 + 3 -0.6890 + 4 -0.5390 + 5 -0.4987 + 6 0.1492 + 7 0.2994 + 8 0.9188 + 9 1.1193 + 10 1.1677 + 11 1.2381 + 12 1.4251 + 13 1.4651 + 14 2.0304 + 15 2.0339 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.349400D+00 - MO Center= 1.5D-01, -1.1D-13, -4.8D-02, r^2= 4.7D-01 + MO Center= 1.5D-01, -1.8D-15, -4.8D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476288 1 O s 6 0.424855 1 O s 1 -0.210420 1 O s 18 0.195026 3 H s Vector 3 Occ=2.000000D+00 E=-6.889578D-01 - MO Center= -1.0D-01, -3.4D-14, 1.1D-02, r^2= 7.5D-01 + MO Center= -1.0D-01, 1.4D-14, 1.1D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.465965 1 O px 7 0.273609 1 O px @@ -77415,7 +78295,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.239453 1 O pz Vector 4 Occ=2.000000D+00 E=-5.389967D-01 - MO Center= -1.5D-01, 6.0D-14, 2.4D-02, r^2= 9.1D-01 + MO Center= -1.5D-01, 2.3D-13, 2.4D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.495875 1 O pz 9 0.379899 1 O pz @@ -77423,13 +78303,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.207259 2 H s 3 0.164140 1 O px Vector 5 Occ=2.000000D+00 E=-4.987369D-01 - MO Center= 3.0D-02, 7.6D-13, 1.0D-01, r^2= 5.9D-01 + MO Center= 3.0D-02, 6.0D-14, 1.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645398 1 O py 8 0.505174 1 O py Vector 6 Occ=0.000000D+00 E= 1.492148D-01 - MO Center= -7.4D-01, 5.1D-15, -5.8D-01, r^2= 1.9D+00 + MO Center= -7.4D-01, -5.3D-14, -5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.083064 2 H s 6 -0.896044 1 O s @@ -77438,7 +78318,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.230122 1 O px 16 0.168868 2 H s Vector 7 Occ=0.000000D+00 E= 2.994333D-01 - MO Center= 8.5D-01, -1.9D-14, -6.3D-01, r^2= 2.0D+00 + MO Center= 8.5D-01, -9.7D-14, -6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.972512 3 H s 6 -1.176849 1 O s @@ -77446,7 +78326,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.258530 1 O px 9 0.257602 1 O pz Vector 8 Occ=0.000000D+00 E= 9.187795D-01 - MO Center= -9.7D-01, 3.8D-14, -5.8D-01, r^2= 1.2D+00 + MO Center= -9.7D-01, 1.6D-14, -5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.220641 2 H s 16 -1.147983 2 H s @@ -77456,7 +78336,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.156392 3 H s Vector 9 Occ=0.000000D+00 E= 1.119305D+00 - MO Center= -2.7D-01, -1.0D-12, 4.9D-01, r^2= 1.2D+00 + MO Center= -2.7D-01, -5.6D-13, 4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.306022 1 O s 9 0.817303 1 O pz @@ -77466,13 +78346,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.303241 1 O dzz 10 -0.253922 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167684D+00 - MO Center= 2.0D-02, 1.9D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.0D-02, 5.4D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039283 1 O py 4 -0.958749 1 O py Vector 11 Occ=0.000000D+00 E= 1.238107D+00 - MO Center= 3.6D-01, 2.2D-13, 2.2D-01, r^2= 9.6D-01 + MO Center= 3.6D-01, -7.9D-14, 2.2D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.239890 1 O s 7 1.104557 1 O px @@ -77482,17 +78362,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.231476 2 H s 10 -0.210880 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.425107D+00 - MO Center= -1.1D-01, -2.8D-14, -1.9D-01, r^2= 1.0D+00 + MO Center= -1.1D-01, 1.4D-14, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926396 1 O s 9 -0.811832 1 O pz - 3 0.714995 1 O px 2 -0.711958 1 O s + 2 -0.711958 1 O s 3 0.714995 1 O px 7 -0.597537 1 O px 18 -0.582836 3 H s 10 -0.487243 1 O dxx 16 -0.404725 2 H s 17 -0.400260 2 H s 5 0.284802 1 O pz Vector 13 Occ=0.000000D+00 E= 1.465071D+00 - MO Center= 5.5D-01, 1.2D-13, -3.2D-01, r^2= 1.1D+00 + MO Center= 5.5D-01, 1.8D-14, -3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.950704 1 O s 19 -1.656556 3 H s @@ -77502,14 +78382,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.354723 1 O dxx 15 -0.329886 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.030426D+00 - MO Center= 9.8D-03, -1.4D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= 9.8D-03, -1.3D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000946 1 O dzz 10 -0.610397 1 O dxx 13 -0.340312 1 O dyy 6 -0.191189 1 O s Vector 15 Occ=0.000000D+00 E= 2.033948D+00 - MO Center= 6.7D-03, -2.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 6.7D-03, -2.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.538773 1 O dxy 14 -0.793642 1 O dyz @@ -77521,9 +78401,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.626984930406 0.000000000000 -1.513041020150 - 0.000000000000 7.734211995380 0.000000000000 - -1.513041020150 0.000000000000 5.107227064973 + 2.626984930334 0.000000000000 -1.513041020110 + 0.000000000000 7.734211995856 0.000000000000 + -1.513041020110 0.000000000000 5.107227065522 Mulliken analysis of the total density -------------------------------------- @@ -77539,17 +78419,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.114916 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.879800 0.000000 -0.088527 2 2 0 0 -2.851699 0.000000 5.055004 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.477220 0.000000 1.429593 2 0 2 0 -5.462123 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.412600 0.000000 2.360371 NWChem Property Module @@ -77564,19 +78444,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8872732348 A.U. - DMX -0.1149158095 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 0.8872732347 A.U. + DMX -0.1149158094 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8798000624 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8872732348 A.U. + Total dipole 0.8872732347 A.U. - Dipole moment 2.2552406569 Debye(s) - DMX -0.2920890606 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 2.2552406568 Debye(s) + DMX -0.2920890605 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2362456039 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2552406569 DEBYE(S) + Total dipole 2.2552406568 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -77594,8 +78474,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -77609,7 +78489,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 43.7s + Forming initial guess at 84.0s Loading old vectors from job with title : @@ -77617,7 +78497,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 43.7s + Starting SCF solution at 84.0s @@ -77632,55 +78512,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9268682794 1.09D-01 3.43D-02 41.0 - 2 -75.9276673065 7.84D-03 2.79D-03 41.0 - 3 -75.9276752818 5.73D-05 2.12D-05 41.1 - 4 -75.9276752821 6.78D-08 2.37D-08 41.1 + 1 -75.9268682794 1.09D-01 3.43D-02 83.5 + 2 -75.9276673065 7.84D-03 2.79D-03 83.5 + 3 -75.9276752818 5.73D-05 2.12D-05 83.6 + 4 -75.9276752821 6.78D-08 2.37D-08 83.7 Final RHF results ------------------ - Total SCF energy = -75.927675282092 - One-electron energy = -121.832634234233 - Two-electron energy = 37.306299446878 - Nuclear repulsion energy = 8.598659505263 + Total SCF energy = -75.927675282093 + One-electron energy = -121.832634234565 + Two-electron energy = 37.306299447040 + Nuclear repulsion energy = 8.598659505432 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5743 - 2 -1.3319 - 3 -0.6754 - 4 -0.5313 - 5 -0.4971 - 6 0.1394 - 7 0.2927 - 8 0.9154 - 9 1.1209 - 10 1.1678 - 11 1.2140 - 12 1.4052 - 13 1.4443 - 14 2.0366 - 15 2.0403 + 1 -20.5743 + 2 -1.3319 + 3 -0.6754 + 4 -0.5313 + 5 -0.4971 + 6 0.1394 + 7 0.2927 + 8 0.9154 + 9 1.1209 + 10 1.1678 + 11 1.2140 + 12 1.4052 + 13 1.4443 + 14 2.0366 + 15 2.0403 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.331904D+00 - MO Center= 1.5D-01, -1.1D-13, -3.8D-02, r^2= 4.8D-01 + MO Center= 1.5D-01, 2.4D-16, -3.8D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478449 1 O s 6 0.440465 1 O s 1 -0.211259 1 O s 18 0.183034 3 H s Vector 3 Occ=2.000000D+00 E=-6.754362D-01 - MO Center= -7.7D-02, -3.0D-14, 1.2D-02, r^2= 7.7D-01 + MO Center= -7.7D-02, 2.1D-14, 1.2D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.458654 1 O px 7 0.276291 1 O px @@ -77688,7 +78568,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.249921 1 O pz Vector 4 Occ=2.000000D+00 E=-5.312595D-01 - MO Center= -1.8D-01, 4.5D-14, -5.1D-04, r^2= 9.5D-01 + MO Center= -1.8D-01, 2.3D-13, -5.1D-04, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.485757 1 O pz 9 0.375863 1 O pz @@ -77696,13 +78576,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.210118 2 H s 3 0.172464 1 O px Vector 5 Occ=2.000000D+00 E=-4.970814D-01 - MO Center= 2.9D-02, 7.8D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 2.9D-02, 4.0D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646103 1 O py 8 0.504478 1 O py Vector 6 Occ=0.000000D+00 E= 1.393546D-01 - MO Center= -7.5D-01, 5.2D-15, -5.8D-01, r^2= 1.9D+00 + MO Center= -7.5D-01, -4.5D-14, -5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.049160 2 H s 6 -0.831496 1 O s @@ -77711,7 +78591,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.233261 1 O px 16 0.177607 2 H s Vector 7 Occ=0.000000D+00 E= 2.926619D-01 - MO Center= 8.6D-01, -1.6D-14, -6.3D-01, r^2= 2.0D+00 + MO Center= 8.6D-01, -9.7D-14, -6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.897084 3 H s 6 -1.123484 1 O s @@ -77719,7 +78599,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.269363 1 O pz 3 -0.264691 1 O px Vector 8 Occ=0.000000D+00 E= 9.153972D-01 - MO Center= -1.0D+00, 3.7D-14, -6.2D-01, r^2= 1.2D+00 + MO Center= -1.0D+00, 1.6D-14, -6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.251600 2 H s 16 -1.153728 2 H s @@ -77728,7 +78608,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.211446 1 O pz 3 -0.171665 1 O px Vector 9 Occ=0.000000D+00 E= 1.120940D+00 - MO Center= -2.4D-01, -1.2D-12, 4.8D-01, r^2= 1.2D+00 + MO Center= -2.4D-01, -5.9D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.413031 1 O s 2 -0.842099 1 O s @@ -77738,13 +78618,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.292802 2 H s 10 -0.255750 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167766D+00 - MO Center= 2.0D-02, 8.7D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.0D-02, 6.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039610 1 O py 4 -0.958325 1 O py Vector 11 Occ=0.000000D+00 E= 1.214026D+00 - MO Center= 4.0D-01, 4.2D-13, 1.7D-01, r^2= 9.1D-01 + MO Center= 4.0D-01, -1.7D-13, 1.7D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.161053 1 O s 18 -0.988062 3 H s @@ -77753,7 +78633,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.226886 1 O dxx 3 -0.171841 1 O px Vector 12 Occ=0.000000D+00 E= 1.405161D+00 - MO Center= 3.2D-02, -5.6D-14, -5.9D-02, r^2= 1.1D+00 + MO Center= 3.2D-02, -6.4D-15, -5.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.010488 1 O px 3 -0.921171 1 O px @@ -77763,7 +78643,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.286640 1 O dxx 2 0.199323 1 O s Vector 13 Occ=0.000000D+00 E= 1.444341D+00 - MO Center= 3.7D-01, 1.5D-13, -3.9D-01, r^2= 1.3D+00 + MO Center= 3.7D-01, 3.1D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.320554 1 O s 19 -1.508975 3 H s @@ -77773,14 +78653,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.336701 1 O px 13 -0.334765 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.036580D+00 - MO Center= 9.4D-03, -1.3D-13, 1.7D-01, r^2= 6.2D-01 + MO Center= 9.4D-03, -1.4D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998779 1 O dzz 10 -0.618595 1 O dxx 13 -0.332388 1 O dyy 6 -0.176029 1 O s Vector 15 Occ=0.000000D+00 E= 2.040272D+00 - MO Center= 6.8D-03, -2.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 6.8D-03, -2.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.534041 1 O dxy 14 -0.802840 1 O dyz @@ -77792,9 +78672,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.800296165688 0.000000000000 -1.564173232931 - 0.000000000000 8.241280505070 0.000000000000 - -1.564173232931 0.000000000000 5.440984339381 + 2.800296165226 0.000000000000 -1.564173232798 + 0.000000000000 8.241280504715 0.000000000000 + -1.564173232798 0.000000000000 5.440984339489 Mulliken analysis of the total density -------------------------------------- @@ -77810,17 +78690,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.099904 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.886570 0.000000 -0.123938 2 2 0 0 -2.808199 0.000000 5.386170 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.480469 0.000000 1.478913 2 0 2 0 -5.513148 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.414734 0.000000 2.516033 NWChem Property Module @@ -77835,19 +78715,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8921814512 A.U. + Dipole moment 0.8921814511 A.U. DMX -0.0999044522 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8865702692 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8921814512 A.U. + Total dipole 0.8921814511 A.U. - Dipole moment 2.2677161929 Debye(s) + Dipole moment 2.2677161928 Debye(s) DMX -0.2539337078 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2534538832 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2534538831 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2677161929 DEBYE(S) + Total dipole 2.2677161928 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -77865,8 +78745,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -77880,7 +78760,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 43.9s + Forming initial guess at 84.3s Loading old vectors from job with title : @@ -77888,7 +78768,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 43.9s + Starting SCF solution at 84.3s @@ -77903,55 +78783,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9271638588 1.03D-01 3.93D-02 41.1 - 2 -75.9278933762 7.67D-03 2.63D-03 41.2 - 3 -75.9279012975 1.50D-05 5.61D-06 41.2 - 4 -75.9279012975 4.02D-08 1.43D-08 41.3 + 1 -75.9271638588 1.03D-01 3.93D-02 83.7 + 2 -75.9278933762 7.67D-03 2.63D-03 83.8 + 3 -75.9279012975 1.50D-05 5.61D-06 83.9 + 4 -75.9279012975 4.02D-08 1.43D-08 84.0 Final RHF results ------------------ - Total SCF energy = -75.927901297543 - One-electron energy = -121.305724026756 - Two-electron energy = 37.074397860216 - Nuclear repulsion energy = 8.303424868996 + Total SCF energy = -75.927901297544 + One-electron energy = -121.305724026619 + Two-electron energy = 37.074397860177 + Nuclear repulsion energy = 8.303424868898 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5806 - 2 -1.3160 - 3 -0.6625 - 4 -0.5236 - 5 -0.4958 - 6 0.1295 - 7 0.2852 - 8 0.9137 - 9 1.1202 - 10 1.1677 - 11 1.1861 - 12 1.3856 - 13 1.4332 - 14 2.0426 - 15 2.0466 + 1 -20.5806 + 2 -1.3160 + 3 -0.6625 + 4 -0.5236 + 5 -0.4958 + 6 0.1295 + 7 0.2852 + 8 0.9137 + 9 1.1202 + 10 1.1677 + 11 1.1861 + 12 1.3856 + 13 1.4332 + 14 2.0426 + 15 2.0466 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.315979D+00 - MO Center= 1.4D-01, -1.9D-14, -2.7D-02, r^2= 4.9D-01 + MO Center= 1.4D-01, 2.3D-15, -2.7D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480778 1 O s 6 0.454370 1 O s 1 -0.212238 1 O s 18 0.171678 3 H s Vector 3 Occ=2.000000D+00 E=-6.625148D-01 - MO Center= -4.9D-02, -5.2D-14, 1.1D-02, r^2= 7.9D-01 + MO Center= -4.9D-02, 2.8D-14, 1.1D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.451414 1 O px 7 0.278310 1 O px @@ -77959,7 +78839,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.259503 1 O pz Vector 4 Occ=2.000000D+00 E=-5.235979D-01 - MO Center= -2.0D-01, -6.3D-14, -2.4D-02, r^2= 9.8D-01 + MO Center= -2.0D-01, 2.3D-13, -2.4D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.475716 1 O pz 9 0.371311 1 O pz @@ -77968,13 +78848,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.151712 1 O px Vector 5 Occ=2.000000D+00 E=-4.957691D-01 - MO Center= 2.9D-02, 3.7D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 2.9D-02, 1.6D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647047 1 O py 8 0.503518 1 O py Vector 6 Occ=0.000000D+00 E= 1.295303D-01 - MO Center= -7.6D-01, 2.6D-14, -5.7D-01, r^2= 1.9D+00 + MO Center= -7.6D-01, -3.8D-14, -5.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.016092 2 H s 6 -0.771676 1 O s @@ -77983,7 +78863,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.235753 1 O px 16 0.185588 2 H s Vector 7 Occ=0.000000D+00 E= 2.852030D-01 - MO Center= 8.7D-01, 1.3D-14, -6.3D-01, r^2= 1.9D+00 + MO Center= 8.7D-01, -9.6D-14, -6.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.823489 3 H s 6 -1.069113 1 O s @@ -77991,7 +78871,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.279132 1 O pz 3 -0.271288 1 O px Vector 8 Occ=0.000000D+00 E= 9.136517D-01 - MO Center= -1.1D+00, 3.1D-14, -6.6D-01, r^2= 1.2D+00 + MO Center= -1.1D+00, 1.6D-14, -6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.275911 2 H s 16 -1.159710 2 H s @@ -78000,7 +78880,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.209918 1 O pz 3 -0.172921 1 O px Vector 9 Occ=0.000000D+00 E= 1.120225D+00 - MO Center= -1.9D-01, -9.4D-13, 4.2D-01, r^2= 1.3D+00 + MO Center= -1.9D-01, -5.5D-13, 4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.462994 1 O s 2 -0.860348 1 O s @@ -78010,13 +78890,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.305618 1 O dzz 17 -0.256764 2 H s Vector 10 Occ=0.000000D+00 E= 1.167664D+00 - MO Center= 2.1D-02, -8.2D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.1D-02, 9.3D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040068 1 O py 4 -0.957725 1 O py Vector 11 Occ=0.000000D+00 E= 1.186107D+00 - MO Center= 4.4D-01, 1.5D-12, 1.5D-01, r^2= 9.0D-01 + MO Center= 4.4D-01, -4.9D-13, 1.5D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.153511 1 O s 18 -0.986556 3 H s @@ -78026,7 +78906,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.153887 1 O pz Vector 12 Occ=0.000000D+00 E= 1.385621D+00 - MO Center= 1.2D-01, -5.2D-14, 2.5D-02, r^2= 1.2D+00 + MO Center= 1.2D-01, -1.3D-14, 2.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.218688 1 O px 3 -0.984225 1 O px @@ -78035,7 +78915,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.230257 1 O pz 10 0.152609 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.433205D+00 - MO Center= 2.2D-01, 1.7D-13, -4.1D-01, r^2= 1.3D+00 + MO Center= 2.2D-01, 3.7D-14, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.219416 1 O s 2 -1.347731 1 O s @@ -78045,14 +78925,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.359895 2 H s 13 -0.297334 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.042577D+00 - MO Center= 9.0D-03, -1.3D-13, 1.7D-01, r^2= 6.2D-01 + MO Center= 9.0D-03, -1.3D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.996098 1 O dzz 10 -0.627456 1 O dxx 13 -0.323989 1 O dyy 6 -0.160710 1 O s Vector 15 Occ=0.000000D+00 E= 2.046568D+00 - MO Center= 6.9D-03, -3.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 6.9D-03, -2.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.530381 1 O dxy 14 -0.809875 1 O dyz @@ -78064,9 +78944,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.979393243456 0.000000000000 -1.615305444226 - 0.000000000000 8.765175997750 0.000000000000 - -1.615305444226 0.000000000000 5.785782754293 + 2.979393243045 0.000000000000 -1.615305444129 + 0.000000000000 8.765175997869 0.000000000000 + -1.615305444129 0.000000000000 5.785782754824 Mulliken analysis of the total density -------------------------------------- @@ -78082,17 +78962,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.084779 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.891843 0.000000 -0.159349 2 2 0 0 -2.764522 0.000000 5.728292 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.481042 0.000000 1.528233 2 0 2 0 -5.562426 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.414674 0.000000 2.677116 NWChem Property Module @@ -78107,19 +78987,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8958637154 A.U. - DMX -0.0847790353 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8918432103 DMZEFC 0.0000000000 + Dipole moment 0.8958637153 A.U. + DMX -0.0847790354 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8918432102 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8958637154 A.U. + Total dipole 0.8958637153 A.U. - Dipole moment 2.2770756457 Debye(s) - DMX -0.2154884424 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2668564638 DMZEFC 0.0000000000 + Dipole moment 2.2770756456 Debye(s) + DMX -0.2154884425 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2668564637 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2770756457 DEBYE(S) + Total dipole 2.2770756456 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -78137,8 +79017,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -78152,7 +79032,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 44.0s + Forming initial guess at 84.6s Loading old vectors from job with title : @@ -78160,7 +79040,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 44.0s + Starting SCF solution at 84.6s @@ -78175,55 +79055,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9231393342 9.61D-02 3.78D-02 41.3 - 2 -75.9238053735 7.48D-03 2.52D-03 41.3 - 3 -75.9238132228 1.54D-05 6.60D-06 41.4 - 4 -75.9238132229 5.73D-08 1.77D-08 41.4 + 1 -75.9231393342 9.61D-02 3.78D-02 84.0 + 2 -75.9238053735 7.48D-03 2.52D-03 84.1 + 3 -75.9238132228 1.54D-05 6.60D-06 84.2 + 4 -75.9238132228 5.73D-08 1.77D-08 84.3 Final RHF results ------------------ - Total SCF energy = -75.923813222852 - One-electron energy = -120.805894551958 - Two-electron energy = 36.853626146072 - Nuclear repulsion energy = 8.028455183034 + Total SCF energy = -75.923813222847 + One-electron energy = -120.805894551405 + Two-electron energy = 36.853626145852 + Nuclear repulsion energy = 8.028455182706 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5868 - 2 -1.3016 - 3 -0.6502 - 4 -0.5160 - 5 -0.4948 - 6 0.1198 - 7 0.2771 - 8 0.9134 - 9 1.1149 - 10 1.1589 - 11 1.1674 - 12 1.3713 - 13 1.4247 - 14 2.0483 - 15 2.0527 + 1 -20.5868 + 2 -1.3016 + 3 -0.6502 + 4 -0.5160 + 5 -0.4948 + 6 0.1198 + 7 0.2771 + 8 0.9134 + 9 1.1149 + 10 1.1589 + 11 1.1674 + 12 1.3713 + 13 1.4247 + 14 2.0483 + 15 2.0527 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.301563D+00 - MO Center= 1.3D-01, -2.4D-14, -1.6D-02, r^2= 5.0D-01 + MO Center= 1.3D-01, 5.4D-15, -1.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.483277 1 O s 6 0.466692 1 O s 1 -0.213315 1 O s 18 0.160899 3 H s Vector 3 Occ=2.000000D+00 E=-6.501525D-01 - MO Center= -2.1D-02, -4.9D-14, 8.9D-03, r^2= 8.1D-01 + MO Center= -2.1D-02, 3.6D-14, 8.9D-03, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.444281 1 O px 7 0.279777 1 O px @@ -78231,7 +79111,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.257698 1 O s 9 -0.152393 1 O pz Vector 4 Occ=2.000000D+00 E=-5.160380D-01 - MO Center= -2.3D-01, -8.2D-14, -4.7D-02, r^2= 1.0D+00 + MO Center= -2.3D-01, 2.4D-13, -4.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.465850 1 O pz 9 0.366380 1 O pz @@ -78240,13 +79120,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.158386 1 O px Vector 5 Occ=2.000000D+00 E=-4.947799D-01 - MO Center= 2.9D-02, 4.0D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 2.9D-02, -1.1D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648189 1 O py 8 0.502338 1 O py Vector 6 Occ=0.000000D+00 E= 1.197959D-01 - MO Center= -7.6D-01, 2.2D-14, -5.7D-01, r^2= 1.9D+00 + MO Center= -7.6D-01, -3.2D-14, -5.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.984163 2 H s 6 -0.716246 1 O s @@ -78255,7 +79135,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.237673 1 O px 16 0.192835 2 H s Vector 7 Occ=0.000000D+00 E= 2.770514D-01 - MO Center= 8.8D-01, 1.1D-14, -6.3D-01, r^2= 1.9D+00 + MO Center= 8.8D-01, -9.4D-14, -6.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.751665 3 H s 6 -1.014289 1 O s @@ -78263,7 +79143,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.287023 1 O pz 3 -0.278202 1 O px Vector 8 Occ=0.000000D+00 E= 9.133961D-01 - MO Center= -1.1D+00, 3.1D-14, -7.0D-01, r^2= 1.2D+00 + MO Center= -1.1D+00, 1.6D-14, -7.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.294533 2 H s 16 -1.166094 2 H s @@ -78272,7 +79152,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.209782 1 O pz 3 -0.172744 1 O px Vector 9 Occ=0.000000D+00 E= 1.114909D+00 - MO Center= -4.6D-02, -5.4D-13, 2.4D-01, r^2= 1.5D+00 + MO Center= -4.6D-02, -3.6D-13, 2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.340304 1 O s 18 0.880368 3 H s @@ -78282,7 +79162,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.272742 1 O dzz 17 -0.202825 2 H s Vector 10 Occ=0.000000D+00 E= 1.158868D+00 - MO Center= 3.8D-01, -5.6D-12, 2.5D-01, r^2= 9.7D-01 + MO Center= 3.8D-01, 3.8D-13, 2.5D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.366968 1 O s 18 -0.842321 3 H s @@ -78292,13 +79172,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.225548 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.167417D+00 - MO Center= 2.1D-02, 5.8D-12, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.1D-02, -1.4D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040639 1 O py 4 -0.956978 1 O py Vector 12 Occ=0.000000D+00 E= 1.371311D+00 - MO Center= 1.4D-01, -4.2D-14, 9.0D-02, r^2= 1.2D+00 + MO Center= 1.4D-01, -1.4D-14, 9.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.309797 1 O px 3 -0.996415 1 O px @@ -78307,7 +79187,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.236700 2 H s Vector 13 Occ=0.000000D+00 E= 1.424747D+00 - MO Center= 1.5D-01, 1.7D-13, -4.1D-01, r^2= 1.3D+00 + MO Center= 1.5D-01, 3.9D-14, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.042491 1 O s 2 -1.288996 1 O s @@ -78317,14 +79197,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.374157 1 O dzz 13 -0.273177 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.048327D+00 - MO Center= 8.7D-03, -1.2D-13, 1.7D-01, r^2= 6.2D-01 + MO Center= 8.7D-03, -1.3D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.992882 1 O dzz 10 -0.637133 1 O dxx 13 -0.314733 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.052722D+00 - MO Center= 7.2D-03, -3.1D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 7.2D-03, -2.9D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.527583 1 O dxy 14 -0.815211 1 O dyz @@ -78336,9 +79216,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.164276163710 0.000000000000 -1.666437654035 - 0.000000000000 9.305898473419 0.000000000000 - -1.666437654035 0.000000000000 6.141622309709 + 3.164276163353 0.000000000000 -1.666437653973 + 0.000000000000 9.305898474043 0.000000000000 + -1.666437653973 0.000000000000 6.141622310690 Mulliken analysis of the total density -------------------------------------- @@ -78354,17 +79234,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.069721 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.895678 0.000000 -0.194759 2 2 0 0 -2.720820 0.000000 6.081368 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.479061 0.000000 1.577553 2 0 2 0 -5.609997 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.412636 0.000000 2.843622 NWChem Property Module @@ -78380,18 +79260,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8983873996 A.U. - DMX -0.0697213832 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8956778710 DMZEFC 0.0000000000 + DMX -0.0697213833 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8956778709 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8983873996 A.U. - Dipole moment 2.2834902598 Debye(s) + Dipole moment 2.2834902596 Debye(s) DMX -0.1772154191 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2766032728 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2766032727 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2834902598 DEBYE(S) + Total dipole 2.2834902596 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -78409,8 +79289,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -78424,7 +79304,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 44.2s + Forming initial guess at 84.9s Loading old vectors from job with title : @@ -78432,7 +79312,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 44.2s + Starting SCF solution at 84.9s @@ -78447,55 +79327,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9157496095 9.02D-02 3.47D-02 41.4 - 2 -75.9163578407 7.28D-03 2.49D-03 41.5 - 3 -75.9163655713 1.58D-05 7.00D-06 41.5 - 4 -75.9163655713 8.15D-08 2.96D-08 41.6 + 1 -75.9157496095 9.02D-02 3.47D-02 84.3 + 2 -75.9163578407 7.28D-03 2.49D-03 84.4 + 3 -75.9163655713 1.58D-05 7.00D-06 84.5 + 4 -75.9163655713 8.15D-08 2.96D-08 84.6 Final RHF results ------------------ - Total SCF energy = -75.916365571313 - One-electron energy = -120.331225360451 - Two-electron energy = 36.643180286710 - Nuclear repulsion energy = 7.771679502428 + Total SCF energy = -75.916365571317 + One-electron energy = -120.331225360699 + Two-electron energy = 36.643180286848 + Nuclear repulsion energy = 7.771679502534 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5928 - 2 -1.2886 - 3 -0.6383 - 4 -0.5086 - 5 -0.4941 - 6 0.1102 - 7 0.2682 - 8 0.9145 - 9 1.0993 - 10 1.1405 - 11 1.1671 - 12 1.3616 - 13 1.4170 - 14 2.0538 - 15 2.0586 + 1 -20.5928 + 2 -1.2886 + 3 -0.6383 + 4 -0.5086 + 5 -0.4941 + 6 0.1102 + 7 0.2682 + 8 0.9145 + 9 1.0993 + 10 1.1405 + 11 1.1671 + 12 1.3616 + 13 1.4170 + 14 2.0538 + 15 2.0586 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.288582D+00 - MO Center= 1.3D-01, -2.8D-14, -5.0D-03, r^2= 5.0D-01 + MO Center= 1.3D-01, 8.5D-15, -5.0D-03, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.485931 1 O s 6 0.477553 1 O s 1 -0.214453 1 O s 18 0.150654 3 H s Vector 3 Occ=2.000000D+00 E=-6.383084D-01 - MO Center= 7.8D-03, -4.6D-14, 5.6D-03, r^2= 8.3D-01 + MO Center= 7.8D-03, 4.3D-14, 5.6D-03, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.437293 1 O px 7 0.280791 1 O px @@ -78503,7 +79383,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.251609 1 O s 9 -0.162655 1 O pz Vector 4 Occ=2.000000D+00 E=-5.086049D-01 - MO Center= -2.5D-01, -1.2D-13, -6.9D-02, r^2= 1.1D+00 + MO Center= -2.5D-01, 2.6D-13, -6.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.456250 1 O pz 9 0.361203 1 O pz @@ -78512,22 +79392,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.164748 1 O px Vector 5 Occ=2.000000D+00 E=-4.940913D-01 - MO Center= 2.8D-02, 4.6D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.8D-02, -5.3D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649494 1 O py 8 0.500974 1 O py Vector 6 Occ=0.000000D+00 E= 1.101957D-01 - MO Center= -7.6D-01, 1.8D-14, -5.6D-01, r^2= 1.8D+00 + MO Center= -7.6D-01, -2.6D-14, -5.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.953587 2 H s 6 -0.664881 1 O s - 9 0.412141 1 O pz 19 0.316525 3 H s - 7 0.315459 1 O px 5 0.267326 1 O pz + 9 0.412141 1 O pz 7 0.315459 1 O px + 19 0.316525 3 H s 5 0.267326 1 O pz 3 0.239095 1 O px 16 0.199382 2 H s Vector 7 Occ=0.000000D+00 E= 2.682212D-01 - MO Center= 8.8D-01, 7.4D-15, -6.2D-01, r^2= 1.9D+00 + MO Center= 8.8D-01, -9.0D-14, -6.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.681601 3 H s 6 -0.959516 1 O s @@ -78535,7 +79415,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.293149 1 O pz 3 -0.285304 1 O px Vector 8 Occ=0.000000D+00 E= 9.144624D-01 - MO Center= -1.2D+00, 3.0D-14, -7.4D-01, r^2= 1.2D+00 + MO Center= -1.2D+00, 1.6D-14, -7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.308039 2 H s 16 -1.172861 2 H s @@ -78545,7 +79425,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.170947 1 O px Vector 9 Occ=0.000000D+00 E= 1.099329D+00 - MO Center= 2.8D-01, -4.3D-14, -7.7D-02, r^2= 1.4D+00 + MO Center= 2.8D-01, -2.1D-14, -7.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.127390 3 H s 6 0.891202 1 O s @@ -78555,7 +79435,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.176387 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.140527D+00 - MO Center= 1.4D-01, -3.0D-12, 5.0D-01, r^2= 1.1D+00 + MO Center= 1.4D-01, -5.0D-13, 5.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.765959 1 O s 2 -0.823517 1 O s @@ -78565,13 +79445,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.174575 2 H s Vector 11 Occ=0.000000D+00 E= 1.167058D+00 - MO Center= 2.2D-02, 2.7D-12, 1.3D-01, r^2= 1.1D+00 + MO Center= 2.2D-02, 4.0D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041301 1 O py 4 -0.956111 1 O py Vector 12 Occ=0.000000D+00 E= 1.361638D+00 - MO Center= 1.2D-01, -3.1D-14, 1.4D-01, r^2= 1.2D+00 + MO Center= 1.2D-01, -1.2D-14, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.342519 1 O px 3 -0.993423 1 O px @@ -78579,7 +79459,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.277277 2 H s 16 0.234625 2 H s Vector 13 Occ=0.000000D+00 E= 1.417017D+00 - MO Center= 1.2D-01, 1.7D-13, -4.0D-01, r^2= 1.3D+00 + MO Center= 1.2D-01, 4.1D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.873320 1 O s 2 -1.234385 1 O s @@ -78589,14 +79469,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.363158 1 O dzz 13 -0.257024 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.053761D+00 - MO Center= 8.4D-03, -1.2D-13, 1.7D-01, r^2= 6.2D-01 + MO Center= 8.4D-03, -1.4D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.989089 1 O dzz 10 -0.647726 1 O dxx 13 -0.304309 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.058642D+00 - MO Center= 7.5D-03, -3.2D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 7.5D-03, -2.9D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.525479 1 O dxy 14 -0.819212 1 O dyz @@ -78608,9 +79488,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.354944926451 0.000000000000 -1.717569862356 - 0.000000000000 9.863447932079 0.000000000000 - -1.717569862356 0.000000000000 6.508503005628 + 3.354944925657 0.000000000000 -1.717569862200 + 0.000000000000 9.863447931792 0.000000000000 + -1.717569862200 0.000000000000 6.508503006134 Mulliken analysis of the total density -------------------------------------- @@ -78626,17 +79506,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.054903 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.898164 0.000000 -0.230170 2 2 0 0 -2.677175 0.000000 6.445400 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.474689 0.000000 1.626873 2 0 2 0 -5.655898 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.408810 0.000000 3.015551 NWChem Property Module @@ -78651,19 +79531,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8998405459 A.U. + Dipole moment 0.8998405458 A.U. DMX -0.0549027082 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8981640722 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8998405459 A.U. + Total dipole 0.8998405458 A.U. - Dipole moment 2.2871838170 Debye(s) - DMX -0.1395498193 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2829226138 DMZEFC 0.0000000000 + Dipole moment 2.2871838168 Debye(s) + DMX -0.1395498194 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2829226136 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2871838170 DEBYE(S) + Total dipole 2.2871838168 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -78681,8 +79561,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -78696,7 +79576,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 44.4s + Forming initial guess at 85.2s Loading old vectors from job with title : @@ -78704,7 +79584,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 44.4s + Starting SCF solution at 85.2s @@ -78719,55 +79599,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9057562951 8.47D-02 3.16D-02 41.6 - 2 -75.9063119472 7.06D-03 2.54D-03 41.6 - 3 -75.9063194817 1.56D-05 6.47D-06 41.7 - 4 -75.9063194818 2.75D-08 1.14D-08 41.7 + 1 -75.9057562951 8.47D-02 3.16D-02 84.6 + 2 -75.9063119472 7.06D-03 2.54D-03 84.7 + 3 -75.9063194817 1.56D-05 6.47D-06 84.8 + 4 -75.9063194818 2.75D-08 1.14D-08 84.9 Final RHF results ------------------ - Total SCF energy = -75.906319481764 - One-electron energy = -119.879966647488 - Two-electron energy = 36.442341939379 - Nuclear repulsion energy = 7.531305226345 + Total SCF energy = -75.906319481759 + One-electron energy = -119.879966647338 + Two-electron energy = 36.442341939344 + Nuclear repulsion energy = 7.531305226235 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5987 - 2 -1.2770 - 3 -0.6269 - 4 -0.5013 - 5 -0.4937 - 6 0.1008 - 7 0.2587 - 8 0.9167 - 9 1.0743 - 10 1.1322 - 11 1.1666 - 12 1.3550 - 13 1.4095 - 14 2.0588 - 15 2.0643 + 1 -20.5987 + 2 -1.2770 + 3 -0.6269 + 4 -0.5013 + 5 -0.4937 + 6 0.1008 + 7 0.2587 + 8 0.9167 + 9 1.0743 + 10 1.1322 + 11 1.1666 + 12 1.3550 + 13 1.4095 + 14 2.0588 + 15 2.0643 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.276951D+00 - MO Center= 1.2D-01, -3.2D-14, 6.2D-03, r^2= 5.1D-01 + MO Center= 1.2D-01, 1.2D-14, 6.2D-03, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.488715 1 O s 6 0.487070 1 O s 1 -0.215623 1 O s Vector 3 Occ=2.000000D+00 E=-6.269426D-01 - MO Center= 3.7D-02, -4.3D-14, 1.0D-03, r^2= 8.5D-01 + MO Center= 3.7D-02, 5.1D-14, 1.0D-03, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.430485 1 O px 5 -0.282641 1 O pz @@ -78776,7 +79656,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.153186 3 H s Vector 4 Occ=2.000000D+00 E=-5.013211D-01 - MO Center= -2.8D-01, -2.3D-13, -9.1D-02, r^2= 1.1D+00 + MO Center= -2.8D-01, 3.2D-13, -9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.446993 1 O pz 9 0.355897 1 O pz @@ -78785,13 +79665,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.170766 1 O px Vector 5 Occ=2.000000D+00 E=-4.936787D-01 - MO Center= 2.8D-02, 5.9D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.8D-02, -1.4D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650927 1 O py 8 0.499464 1 O py Vector 6 Occ=0.000000D+00 E= 1.007649D-01 - MO Center= -7.7D-01, 1.3D-14, -5.6D-01, r^2= 1.8D+00 + MO Center= -7.7D-01, -2.0D-14, -5.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.924501 2 H s 6 -0.617268 1 O s @@ -78800,7 +79680,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.240090 1 O px 16 0.205277 2 H s Vector 7 Occ=0.000000D+00 E= 2.587454D-01 - MO Center= 8.8D-01, 3.8D-15, -6.2D-01, r^2= 1.9D+00 + MO Center= 8.8D-01, -8.6D-14, -6.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.613343 3 H s 6 -0.905256 1 O s @@ -78808,7 +79688,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.297633 1 O pz 3 -0.292462 1 O px Vector 8 Occ=0.000000D+00 E= 9.166546D-01 - MO Center= -1.2D+00, 3.0D-14, -7.7D-01, r^2= 1.2D+00 + MO Center= -1.2D+00, 1.7D-14, -7.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.316524 2 H s 16 -1.179729 2 H s @@ -78818,7 +79698,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.167033 1 O px Vector 9 Occ=0.000000D+00 E= 1.074338D+00 - MO Center= 5.1D-01, 4.0D-14, -2.5D-01, r^2= 1.2D+00 + MO Center= 5.1D-01, 1.0D-13, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.202256 3 H s 19 -0.798941 3 H s @@ -78827,7 +79707,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.236825 1 O pz 13 -0.193413 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.132189D+00 - MO Center= -1.1D-02, -2.6D-12, 6.0D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, -7.1D-13, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.972332 1 O s 2 -0.972230 1 O s @@ -78837,13 +79717,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.189674 3 H s 19 -0.150305 3 H s Vector 11 Occ=0.000000D+00 E= 1.166616D+00 - MO Center= 2.2D-02, 2.3D-12, 1.3D-01, r^2= 1.1D+00 + MO Center= 2.2D-02, 4.8D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042036 1 O py 4 -0.955147 1 O py Vector 12 Occ=0.000000D+00 E= 1.355046D+00 - MO Center= 8.1D-02, -2.2D-14, 1.7D-01, r^2= 1.2D+00 + MO Center= 8.1D-02, -9.6D-15, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.341004 1 O px 3 -0.985052 1 O px @@ -78851,7 +79731,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.245755 2 H s 17 0.244478 2 H s Vector 13 Occ=0.000000D+00 E= 1.409539D+00 - MO Center= 1.0D-01, 1.7D-13, -3.9D-01, r^2= 1.2D+00 + MO Center= 1.0D-01, 4.1D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.719491 1 O s 2 -1.184414 1 O s @@ -78861,14 +79741,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.352485 1 O dzz 13 -0.245141 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.058834D+00 - MO Center= 8.2D-03, -1.1D-13, 1.7D-01, r^2= 6.2D-01 + MO Center= 8.2D-03, -1.4D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.984653 1 O dzz 10 -0.659289 1 O dxx 13 -0.292465 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.064261D+00 - MO Center= 7.9D-03, -3.2D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 7.9D-03, -2.8D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.523925 1 O dxy 14 -0.822165 1 O dyz @@ -78880,9 +79760,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.551399531677 0.000000000000 -1.768702069191 - 0.000000000000 10.437824373729 0.000000000000 - -1.768702069191 0.000000000000 6.886424842052 + 3.551399530931 0.000000000000 -1.768702069071 + 0.000000000000 10.437824373963 0.000000000000 + -1.768702069071 0.000000000000 6.886424843032 Mulliken analysis of the total density -------------------------------------- @@ -78898,17 +79778,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.040482 0.000000 -0.314526 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.899415 0.000000 -0.265581 2 2 0 0 -2.633609 0.000000 6.820388 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.468131 0.000000 1.676193 2 0 2 0 -5.700170 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.403356 0.000000 3.192901 NWChem Property Module @@ -78925,17 +79805,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.9003258503 A.U. DMX -0.0404820655 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8994152763 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8994152762 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9003258503 A.U. - Dipole moment 2.2884173472 Debye(s) + Dipole moment 2.2884173470 Debye(s) DMX -0.1028959247 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2861028813 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2861028811 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2884173472 DEBYE(S) + Total dipole 2.2884173470 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -78953,8 +79833,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -78968,7 +79848,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 44.5s + Forming initial guess at 85.5s Loading old vectors from job with title : @@ -78976,7 +79856,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 44.5s + Starting SCF solution at 85.5s @@ -78991,50 +79871,50 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.2883165685 2.25D+00 7.95D-01 41.7 - 2 -74.5288022290 6.39D-01 2.70D-01 41.7 - 3 -74.5551908932 1.72D-01 7.28D-02 41.8 - 4 -74.5574947670 7.47D-03 2.65D-03 41.8 - 5 -74.5574991252 1.50D-05 7.34D-06 41.8 - 6 -74.5574991252 4.47D-08 1.67D-08 41.9 + 1 -74.2883165686 2.25D+00 7.95D-01 85.0 + 2 -74.5288022292 6.39D-01 2.70D-01 85.0 + 3 -74.5551908934 1.72D-01 7.28D-02 85.0 + 4 -74.5574947672 7.47D-03 2.65D-03 85.1 + 5 -74.5574991253 1.50D-05 7.34D-06 85.2 + 6 -74.5574991254 4.47D-08 1.67D-08 85.2 Final RHF results ------------------ - Total SCF energy = -74.557499125214 - One-electron energy = -130.584846536487 - Two-electron energy = 41.086068631638 - Nuclear repulsion energy = 14.941278779636 + Total SCF energy = -74.557499125356 + One-electron energy = -130.584846536484 + Two-electron energy = 41.086068631612 + Nuclear repulsion energy = 14.941278779515 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5862 - 2 -1.6062 - 3 -0.8576 - 4 -0.6164 - 5 -0.5399 - 6 0.2266 - 7 0.3379 - 8 0.9813 - 9 1.1025 - 10 1.1370 - 11 1.3270 - 12 1.5278 - 13 1.9552 - 14 2.0133 - 15 2.0191 + 1 -20.5862 + 2 -1.6062 + 3 -0.8576 + 4 -0.6164 + 5 -0.5399 + 6 0.2266 + 7 0.3379 + 8 0.9813 + 9 1.1025 + 10 1.1370 + 11 1.3270 + 12 1.5278 + 13 1.9552 + 14 2.0133 + 15 2.0191 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.606241D+00 - MO Center= 1.8D-01, -9.6D-14, -1.1D-01, r^2= 3.3D-01 + MO Center= 1.8D-01, 1.1D-13, -1.1D-01, r^2= 3.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.428338 1 O s 18 0.381713 3 H s @@ -79042,7 +79922,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.172091 1 O px Vector 3 Occ=2.000000D+00 E=-8.575899D-01 - MO Center= -2.8D-01, -8.0D-14, -1.7D-02, r^2= 5.1D-01 + MO Center= -2.8D-01, 1.1D-13, -1.7D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.539582 1 O px 6 -0.310086 1 O s @@ -79050,7 +79930,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.188741 1 O px Vector 4 Occ=2.000000D+00 E=-6.164095D-01 - MO Center= 1.1D-02, -1.3D-13, 2.3D-01, r^2= 5.9D-01 + MO Center= 1.1D-02, -1.4D-13, 2.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.584340 1 O pz 9 0.361569 1 O pz @@ -79058,13 +79938,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.170545 2 H s Vector 5 Occ=2.000000D+00 E=-5.399355D-01 - MO Center= 3.2D-02, 1.1D-12, 7.1D-02, r^2= 5.7D-01 + MO Center= 3.2D-02, -7.1D-13, 7.1D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.667728 1 O py 8 0.480033 1 O py Vector 6 Occ=0.000000D+00 E= 2.266069D-01 - MO Center= -6.0D-01, -2.6D-14, -6.3D-01, r^2= 2.2D+00 + MO Center= -6.0D-01, 2.1D-13, -6.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.741496 1 O s 17 -1.347327 2 H s @@ -79072,7 +79952,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.327646 1 O px 3 -0.175985 1 O px Vector 7 Occ=0.000000D+00 E= 3.379005D-01 - MO Center= 4.6D-01, -2.7D-14, -5.0D-01, r^2= 2.7D+00 + MO Center= 4.6D-01, 5.6D-14, -5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 3.016810 3 H s 6 -1.813778 1 O s @@ -79080,7 +79960,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.221794 1 O px Vector 8 Occ=0.000000D+00 E= 9.812646D-01 - MO Center= -2.9D-01, -2.2D-13, 2.8D-01, r^2= 1.3D+00 + MO Center= -2.9D-01, -4.8D-14, 2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.239094 3 H s 6 -1.194717 1 O s @@ -79089,23 +79969,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.505458 1 O pz Vector 9 Occ=0.000000D+00 E= 1.102534D+00 - MO Center= -2.4D-01, -2.0D-13, -5.0D-02, r^2= 1.4D+00 + MO Center= -2.4D-01, 1.1D-13, -5.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.024541 2 H s 9 0.792843 1 O pz 17 -0.672576 2 H s 2 -0.469022 1 O s 5 -0.334644 1 O pz 19 0.307841 3 H s 6 0.306298 1 O s 12 0.268299 1 O dxz - 13 -0.221176 1 O dyy 3 0.220989 1 O px + 3 0.220989 1 O px 13 -0.221176 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.137012D+00 - MO Center= 1.4D-02, -9.6D-14, 1.0D-01, r^2= 1.2D+00 + MO Center= 1.4D-02, 2.1D-13, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.050850 1 O py 4 -0.941342 1 O py Vector 11 Occ=0.000000D+00 E= 1.326980D+00 - MO Center= -1.0D-01, -2.5D-14, 3.1D-02, r^2= 1.4D+00 + MO Center= -1.0D-01, -2.6D-14, 3.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.617638 1 O px 19 -1.370861 3 H s @@ -79115,7 +79995,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.222469 1 O s Vector 12 Occ=0.000000D+00 E= 1.527808D+00 - MO Center= 2.2D-01, 1.5D-13, -1.9D-01, r^2= 1.6D+00 + MO Center= 2.2D-01, -2.2D-15, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.582438 1 O s 19 -2.633288 3 H s @@ -79125,7 +80005,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.371023 2 H s 13 -0.339972 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.955210D+00 - MO Center= 1.4D-01, 1.0D-13, 5.5D-02, r^2= 7.1D-01 + MO Center= 1.4D-01, -4.0D-14, 5.5D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.535516 1 O s 19 -1.084555 3 H s @@ -79135,13 +80015,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.279121 1 O px 9 -0.201179 1 O pz Vector 14 Occ=0.000000D+00 E= 2.013297D+00 - MO Center= 2.5D-02, 4.8D-14, 9.7D-02, r^2= 6.1D-01 + MO Center= 2.5D-02, -5.0D-14, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.716976 1 O dxy 14 -0.213995 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.019141D+00 - MO Center= 2.9D-02, -2.2D-13, 1.0D-01, r^2= 6.3D-01 + MO Center= 2.9D-02, 1.6D-13, 1.0D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.843899 1 O dzz 13 -0.717697 1 O dyy @@ -79156,9 +80036,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.250930510478 0.000000000000 -1.155829385195 - 0.000000000000 3.703474791850 0.000000000000 - -1.155829385195 0.000000000000 2.452544281371 + 1.250930510877 0.000000000000 -1.155829385149 + 0.000000000000 3.703474791646 0.000000000000 + -1.155829385149 0.000000000000 2.452544280769 Mulliken analysis of the total density -------------------------------------- @@ -79184,7 +80064,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.361314 0.000000 1.080451 2 0 2 0 -4.823739 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.171862 0.000000 1.140517 NWChem Property Module @@ -79199,19 +80079,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7925366711 A.U. + Dipole moment 0.7925366712 A.U. DMX -0.2541345850 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7506863444 DMZEFC 0.0000000000 + DMZ -0.7506863445 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7925366711 A.U. + Total dipole 0.7925366712 A.U. - Dipole moment 2.0144425107 Debye(s) - DMX -0.6459505663 DMXEFC 0.0000000000 + Dipole moment 2.0144425109 Debye(s) + DMX -0.6459505662 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9080687867 DMZEFC 0.0000000000 + DMZ -1.9080687870 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0144425107 DEBYE(S) + Total dipole 2.0144425109 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -79229,8 +80109,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -79244,7 +80124,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 44.7s + Forming initial guess at 85.9s Loading old vectors from job with title : @@ -79252,7 +80132,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 44.7s + Starting SCF solution at 85.9s @@ -79267,48 +80147,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.9018792689 1.82D-01 6.35D-02 41.9 - 2 -74.9034239488 7.63D-03 3.38D-03 41.9 - 3 -74.9034298246 2.80D-05 9.34D-06 42.0 - 4 -74.9034298246 9.19D-08 6.56D-08 42.0 + 1 -74.9018792693 1.82D-01 6.35D-02 85.3 + 2 -74.9034239492 7.63D-03 3.38D-03 85.3 + 3 -74.9034298250 2.80D-05 9.34D-06 85.4 + 4 -74.9034298250 9.19D-08 6.56D-08 85.5 Final RHF results ------------------ - Total SCF energy = -74.903429824648 - One-electron energy = -129.547879376148 - Two-electron energy = 40.645985176506 - Nuclear repulsion energy = 13.998464374994 + Total SCF energy = -74.903429825023 + One-electron energy = -129.547879375256 + Two-electron energy = 40.645985176105 + Nuclear repulsion energy = 13.998464374128 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5644 - 2 -1.5839 - 3 -0.8380 - 4 -0.6079 - 5 -0.5337 - 6 0.2198 - 7 0.3350 - 8 0.9812 - 9 1.0876 - 10 1.1438 - 11 1.3213 - 12 1.5194 - 13 1.9360 - 14 2.0105 - 15 2.0107 + 1 -20.5644 + 2 -1.5839 + 3 -0.8380 + 4 -0.6079 + 5 -0.5337 + 6 0.2198 + 7 0.3350 + 8 0.9812 + 9 1.0876 + 10 1.1438 + 11 1.3213 + 12 1.5194 + 13 1.9360 + 14 2.0105 + 15 2.0107 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.583862D+00 - MO Center= 1.8D-01, -9.6D-14, -1.1D-01, r^2= 3.4D-01 + MO Center= 1.8D-01, 1.2D-13, -1.1D-01, r^2= 3.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.437861 1 O s 18 0.363398 3 H s @@ -79316,7 +80196,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.174960 1 O s 3 0.168217 1 O px Vector 3 Occ=2.000000D+00 E=-8.380381D-01 - MO Center= -2.7D-01, -8.6D-14, -1.2D-02, r^2= 5.3D-01 + MO Center= -2.7D-01, 1.2D-13, -1.2D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.528955 1 O px 6 -0.311870 1 O s @@ -79324,7 +80204,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.199237 1 O px Vector 4 Occ=2.000000D+00 E=-6.078565D-01 - MO Center= 7.3D-04, -1.1D-13, 2.1D-01, r^2= 6.2D-01 + MO Center= 7.3D-04, -1.5D-13, 2.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575218 1 O pz 9 0.368247 1 O pz @@ -79332,13 +80212,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.168479 1 O s Vector 5 Occ=2.000000D+00 E=-5.337481D-01 - MO Center= 3.3D-02, 1.1D-12, 7.4D-02, r^2= 5.7D-01 + MO Center= 3.3D-02, -7.1D-13, 7.4D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.662613 1 O py 8 0.485730 1 O py Vector 6 Occ=0.000000D+00 E= 2.197935D-01 - MO Center= -6.2D-01, -1.8D-14, -6.3D-01, r^2= 2.1D+00 + MO Center= -6.2D-01, 1.9D-13, -6.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.627848 1 O s 17 -1.328081 2 H s @@ -79346,7 +80226,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.336968 1 O px 3 -0.187746 1 O px Vector 7 Occ=0.000000D+00 E= 3.350327D-01 - MO Center= 5.2D-01, -1.4D-14, -5.2D-01, r^2= 2.6D+00 + MO Center= 5.2D-01, 5.7D-14, -5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.893218 3 H s 6 -1.766220 1 O s @@ -79354,7 +80234,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.220886 1 O px Vector 8 Occ=0.000000D+00 E= 9.812027D-01 - MO Center= -3.7D-01, -1.9D-13, 1.9D-01, r^2= 1.3D+00 + MO Center= -3.7D-01, -3.9D-14, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.072869 1 O px 6 1.041234 1 O s @@ -79363,7 +80243,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.466180 1 O pz 17 -0.250460 2 H s Vector 9 Occ=0.000000D+00 E= 1.087620D+00 - MO Center= -2.8D-01, -2.9D-13, -2.2D-03, r^2= 1.4D+00 + MO Center= -2.8D-01, 1.1D-13, -2.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.912603 2 H s 9 0.867106 1 O pz @@ -79373,13 +80253,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.260956 1 O px 12 0.260224 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.143786D+00 - MO Center= 1.5D-02, -6.8D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.5D-02, 2.1D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.048325 1 O py 4 -0.945135 1 O py Vector 11 Occ=0.000000D+00 E= 1.321296D+00 - MO Center= -1.7D-02, -2.7D-14, 8.7D-02, r^2= 1.4D+00 + MO Center= -1.7D-02, -2.0D-14, 8.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.618793 1 O px 19 -1.330713 3 H s @@ -79388,7 +80268,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.470635 1 O pz 18 -0.361138 3 H s Vector 12 Occ=0.000000D+00 E= 1.519421D+00 - MO Center= 2.0D-01, 1.6D-13, -2.2D-01, r^2= 1.6D+00 + MO Center= 2.0D-01, 4.1D-16, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.346706 1 O s 19 -2.443438 3 H s @@ -79398,7 +80278,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.373933 2 H s 13 -0.322368 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.936007D+00 - MO Center= 1.7D-01, 1.2D-13, 2.6D-02, r^2= 7.3D-01 + MO Center= 1.7D-01, -4.8D-14, 2.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.610843 1 O s 19 -1.149250 3 H s @@ -79408,16 +80288,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.342732 1 O px 9 -0.218946 1 O pz Vector 14 Occ=0.000000D+00 E= 2.010489D+00 - MO Center= 2.1D-02, -3.9D-13, 1.2D-01, r^2= 6.2D-01 + MO Center= 2.1D-02, -4.2D-14, 1.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.918732 1 O dzz 13 -0.627100 1 O dyy + 15 0.918732 1 O dzz 13 -0.627099 1 O dyy 12 -0.370328 1 O dxz 10 -0.361398 1 O dxx 6 0.312117 1 O s 19 -0.291111 3 H s 2 -0.217729 1 O s Vector 15 Occ=0.000000D+00 E= 2.010743D+00 - MO Center= 2.1D-02, 1.8D-13, 1.0D-01, r^2= 6.1D-01 + MO Center= 2.1D-02, 1.6D-13, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.684766 1 O dxy 14 -0.393885 1 O dyz @@ -79429,9 +80309,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.366383320816 0.000000000000 -1.214828110902 - 0.000000000000 4.042273471641 0.000000000000 - -1.214828110902 0.000000000000 2.675890150825 + 1.366383321279 0.000000000000 -1.214828110897 + 0.000000000000 4.042273471746 0.000000000000 + -1.214828110897 0.000000000000 2.675890150467 Mulliken analysis of the total density -------------------------------------- @@ -79447,7 +80327,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.247411 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -79457,7 +80337,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.386968 0.000000 1.137359 2 0 2 0 -4.897728 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.212740 0.000000 1.241956 NWChem Property Module @@ -79472,19 +80352,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8056207685 A.U. + Dipole moment 0.8056207686 A.U. DMX -0.2474114616 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7666892404 DMZEFC 0.0000000000 + DMZ -0.7666892405 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8056207685 A.U. + Total dipole 0.8056207686 A.U. - Dipole moment 2.0476992206 Debye(s) - DMX -0.6288619620 DMXEFC 0.0000000000 + Dipole moment 2.0476992208 Debye(s) + DMX -0.6288619619 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9487443985 DMZEFC 0.0000000000 + DMZ -1.9487443987 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0476992206 DEBYE(S) + Total dipole 2.0476992208 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -79502,8 +80382,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -79517,7 +80397,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 44.8s + Forming initial guess at 86.1s Loading old vectors from job with title : @@ -79525,7 +80405,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 44.8s + Starting SCF solution at 86.1s @@ -79540,48 +80420,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.1660389311 1.76D-01 5.76D-02 42.0 - 2 -75.1675309249 7.81D-03 3.43D-03 42.1 - 3 -75.1675371995 2.92D-05 9.67D-06 42.1 - 4 -75.1675371996 1.79D-08 8.63D-09 42.2 + 1 -75.1660389311 1.76D-01 5.76D-02 85.6 + 2 -75.1675309248 7.81D-03 3.43D-03 85.6 + 3 -75.1675371994 2.92D-05 9.67D-06 85.7 + 4 -75.1675371995 1.79D-08 8.63D-09 85.8 Final RHF results ------------------ - Total SCF energy = -75.167537199609 - One-electron energy = -128.573077037779 - Two-electron energy = 40.229149396385 - Nuclear repulsion energy = 13.176390441785 + Total SCF energy = -75.167537199513 + One-electron energy = -128.573077038518 + Two-electron energy = 40.229149396682 + Nuclear repulsion energy = 13.176390442323 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5516 - 2 -1.5589 - 3 -0.8191 - 4 -0.5996 - 5 -0.5282 - 6 0.2123 - 7 0.3323 - 8 0.9761 - 9 1.0790 - 10 1.1494 - 11 1.3167 - 12 1.5100 - 13 1.9094 - 14 2.0053 - 15 2.0088 + 1 -20.5516 + 2 -1.5589 + 3 -0.8191 + 4 -0.5996 + 5 -0.5282 + 6 0.2123 + 7 0.3323 + 8 0.9761 + 9 1.0790 + 10 1.1494 + 11 1.3167 + 12 1.5100 + 13 1.9094 + 14 2.0053 + 15 2.0088 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.558914D+00 - MO Center= 1.9D-01, -9.7D-14, -1.1D-01, r^2= 3.5D-01 + MO Center= 1.9D-01, 1.2D-13, -1.1D-01, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.445931 1 O s 18 0.344329 3 H s @@ -79589,7 +80469,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.181800 1 O pz 3 0.163102 1 O px Vector 3 Occ=2.000000D+00 E=-8.191283D-01 - MO Center= -2.7D-01, -9.1D-14, -5.9D-03, r^2= 5.5D-01 + MO Center= -2.7D-01, 1.2D-13, -5.9D-03, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.519637 1 O px 6 -0.313379 1 O s @@ -79597,7 +80477,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.209228 1 O px 5 -0.157326 1 O pz Vector 4 Occ=2.000000D+00 E=-5.995586D-01 - MO Center= -1.1D-02, -9.9D-14, 1.9D-01, r^2= 6.5D-01 + MO Center= -1.1D-02, -1.5D-13, 1.9D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.566134 1 O pz 9 0.373700 1 O pz @@ -79605,13 +80485,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.163679 1 O s Vector 5 Occ=2.000000D+00 E=-5.282110D-01 - MO Center= 3.4D-02, 1.1D-12, 7.7D-02, r^2= 5.8D-01 + MO Center= 3.4D-02, -7.0D-13, 7.7D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.658366 1 O py 8 0.490448 1 O py Vector 6 Occ=0.000000D+00 E= 2.123371D-01 - MO Center= -6.5D-01, -1.1D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= -6.5D-01, 1.7D-13, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.517807 1 O s 17 -1.306789 2 H s @@ -79620,7 +80500,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.159616 1 O pz Vector 7 Occ=0.000000D+00 E= 3.322575D-01 - MO Center= 5.8D-01, -1.5D-15, -5.4D-01, r^2= 2.5D+00 + MO Center= 5.8D-01, 5.6D-14, -5.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.780726 3 H s 6 -1.722693 1 O s @@ -79628,7 +80508,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.220471 1 O px Vector 8 Occ=0.000000D+00 E= 9.761192D-01 - MO Center= -4.7D-01, -1.5D-13, 5.3D-02, r^2= 1.3D+00 + MO Center= -4.7D-01, -2.7D-14, 5.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.920942 1 O px 6 0.915491 1 O s @@ -79637,7 +80517,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.477256 2 H s 5 0.412900 1 O pz Vector 9 Occ=0.000000D+00 E= 1.078992D+00 - MO Center= -3.0D-01, -4.0D-13, 9.7D-02, r^2= 1.5D+00 + MO Center= -3.0D-01, 1.0D-13, 9.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.939938 1 O pz 17 -0.790422 2 H s @@ -79647,13 +80527,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.284927 1 O px 12 0.240435 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.149431D+00 - MO Center= 1.5D-02, -4.7D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.5D-02, 2.1D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.046217 1 O py 4 -0.948325 1 O py Vector 11 Occ=0.000000D+00 E= 1.316663D+00 - MO Center= 5.6D-02, -2.0D-14, 1.3D-01, r^2= 1.4D+00 + MO Center= 5.6D-02, -1.7D-14, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.606785 1 O px 19 -1.284658 3 H s @@ -79662,7 +80542,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.438742 1 O pz 18 -0.388171 3 H s Vector 12 Occ=0.000000D+00 E= 1.510032D+00 - MO Center= 1.8D-01, 1.7D-13, -2.4D-01, r^2= 1.6D+00 + MO Center= 1.8D-01, 5.3D-15, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 5.117872 1 O s 19 -2.264347 3 H s @@ -79672,7 +80552,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.379331 2 H s 13 -0.307785 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.909417D+00 - MO Center= 2.0D-01, 1.2D-13, -3.3D-03, r^2= 7.4D-01 + MO Center= 2.0D-01, -4.8D-14, -3.3D-03, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.621450 1 O s 19 -1.176900 3 H s @@ -79682,7 +80562,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.315854 1 O dzz 18 0.292266 3 H s Vector 14 Occ=0.000000D+00 E= 2.005349D+00 - MO Center= 1.7D-02, -2.6D-13, 1.3D-01, r^2= 6.2D-01 + MO Center= 1.7D-02, 1.5D-13, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.963397 1 O dzz 13 -0.542080 1 O dyy @@ -79690,7 +80570,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.151118 3 H s Vector 15 Occ=0.000000D+00 E= 2.008818D+00 - MO Center= 1.8D-02, 3.7D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 1.8D-02, -3.0D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.648820 1 O dxy 14 -0.524555 1 O dyz @@ -79702,9 +80582,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.487621973641 0.000000000000 -1.273826835123 - 0.000000000000 4.397899134422 0.000000000000 - -1.273826835123 0.000000000000 2.910277160782 + 1.487621973854 0.000000000000 -1.273826835008 + 0.000000000000 4.397899133938 0.000000000000 + -1.273826835008 0.000000000000 2.910277160084 Mulliken analysis of the total density -------------------------------------- @@ -79720,7 +80600,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.240014 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -79730,7 +80610,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.412675 0.000000 1.194267 2 0 2 0 -4.968584 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.248803 0.000000 1.348817 NWChem Property Module @@ -79745,19 +80625,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8179973336 A.U. + Dipole moment 0.8179973337 A.U. DMX -0.2400136000 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7819930368 DMZEFC 0.0000000000 + DMZ -0.7819930369 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8179973336 A.U. + Total dipole 0.8179973337 A.U. - Dipole moment 2.0791575490 Debye(s) - DMX -0.6100583312 DMXEFC 0.0000000000 + Dipole moment 2.0791575491 Debye(s) + DMX -0.6100583311 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9876430630 DMZEFC 0.0000000000 + DMZ -1.9876430631 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0791575490 DEBYE(S) + Total dipole 2.0791575491 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -79775,8 +80655,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -79790,7 +80670,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 45.0s + Forming initial guess at 86.4s Loading old vectors from job with title : @@ -79798,7 +80678,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 45.0s + Starting SCF solution at 86.4s @@ -79813,48 +80693,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.3676708500 1.71D-01 6.14D-02 42.2 - 2 -75.3691158088 7.99D-03 3.41D-03 42.2 - 3 -75.3691223924 3.13D-05 1.11D-05 42.3 - 4 -75.3691223925 2.26D-08 1.09D-08 42.3 + 1 -75.3676708500 1.71D-01 6.14D-02 85.9 + 2 -75.3691158089 7.99D-03 3.41D-03 85.9 + 3 -75.3691223925 3.13D-05 1.11D-05 86.0 + 4 -75.3691223926 2.26D-08 1.09D-08 86.1 Final RHF results ------------------ - Total SCF energy = -75.369122392497 - One-electron energy = -127.656709064452 - Two-electron energy = 39.835261317470 - Nuclear repulsion energy = 12.452325354485 + Total SCF energy = -75.369122392581 + One-electron energy = -127.656709064362 + Two-electron energy = 39.835261317414 + Nuclear repulsion energy = 12.452325354366 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5449 - 2 -1.5326 - 3 -0.8010 - 4 -0.5914 - 5 -0.5232 - 6 0.2043 - 7 0.3295 - 8 0.9670 - 9 1.0765 - 10 1.1541 - 11 1.3124 - 12 1.5004 - 13 1.8751 - 14 2.0032 - 15 2.0079 + 1 -20.5449 + 2 -1.5326 + 3 -0.8010 + 4 -0.5914 + 5 -0.5232 + 6 0.2043 + 7 0.3295 + 8 0.9670 + 9 1.0765 + 10 1.1541 + 11 1.3124 + 12 1.5004 + 13 1.8751 + 14 2.0032 + 15 2.0079 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.532620D+00 - MO Center= 1.9D-01, -9.8D-14, -1.0D-01, r^2= 3.6D-01 + MO Center= 1.9D-01, 1.3D-13, -1.0D-01, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.452565 1 O s 18 0.325106 3 H s @@ -79862,7 +80742,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.172289 1 O pz 3 0.157085 1 O px Vector 3 Occ=2.000000D+00 E=-8.009526D-01 - MO Center= -2.6D-01, -9.6D-14, 6.3D-04, r^2= 5.7D-01 + MO Center= -2.6D-01, 1.1D-13, 6.3D-04, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511259 1 O px 6 -0.314320 1 O s @@ -79870,7 +80750,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.203338 2 H s 5 -0.171373 1 O pz Vector 4 Occ=2.000000D+00 E=-5.914096D-01 - MO Center= -2.5D-02, -8.7D-14, 1.7D-01, r^2= 6.8D-01 + MO Center= -2.5D-02, -1.5D-13, 1.7D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.556930 1 O pz 9 0.377949 1 O pz @@ -79878,13 +80758,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.159051 1 O s Vector 5 Occ=2.000000D+00 E=-5.232388D-01 - MO Center= 3.4D-02, 1.1D-12, 7.9D-02, r^2= 5.8D-01 + MO Center= 3.4D-02, -6.9D-13, 7.9D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.654899 1 O py 8 0.494297 1 O py Vector 6 Occ=0.000000D+00 E= 2.042912D-01 - MO Center= -6.7D-01, -7.2D-15, -6.2D-01, r^2= 2.1D+00 + MO Center= -6.7D-01, 1.5D-13, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.412203 1 O s 17 -1.282509 2 H s @@ -79893,7 +80773,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.169529 1 O pz Vector 7 Occ=0.000000D+00 E= 3.294825D-01 - MO Center= 6.3D-01, 1.0D-14, -5.6D-01, r^2= 2.4D+00 + MO Center= 6.3D-01, 5.6D-14, -5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.676092 3 H s 6 -1.679501 1 O s @@ -79901,7 +80781,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.220567 1 O px Vector 8 Occ=0.000000D+00 E= 9.670371D-01 - MO Center= -5.6D-01, -1.0D-13, -9.3D-02, r^2= 1.3D+00 + MO Center= -5.6D-01, -1.5D-14, -9.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992316 2 H s 6 0.821732 1 O s @@ -79911,7 +80791,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.173432 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.076504D+00 - MO Center= -3.1D-01, -5.2D-13, 2.1D-01, r^2= 1.5D+00 + MO Center= -3.1D-01, 1.0D-13, 2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.985600 1 O pz 17 -0.743910 2 H s @@ -79921,13 +80801,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.295476 1 O px 6 0.229038 1 O s Vector 10 Occ=0.000000D+00 E= 1.154070D+00 - MO Center= 1.6D-02, -2.6D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.6D-02, 2.1D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.044480 1 O py 4 -0.950969 1 O py Vector 11 Occ=0.000000D+00 E= 1.312357D+00 - MO Center= 1.2D-01, -4.2D-15, 1.8D-01, r^2= 1.3D+00 + MO Center= 1.2D-01, -1.7D-14, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.588650 1 O px 19 -1.237959 3 H s @@ -79936,7 +80816,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.416697 3 H s 9 0.397322 1 O pz Vector 12 Occ=0.000000D+00 E= 1.500380D+00 - MO Center= 1.5D-01, 1.9D-13, -2.7D-01, r^2= 1.5D+00 + MO Center= 1.5D-01, 1.1D-14, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.889836 1 O s 19 -2.091462 3 H s @@ -79946,7 +80826,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.362721 1 O px 13 -0.294890 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.875113D+00 - MO Center= 2.4D-01, 1.1D-13, -3.3D-02, r^2= 7.4D-01 + MO Center= 2.4D-01, -4.5D-14, -3.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.593293 1 O s 19 -1.183354 3 H s @@ -79956,14 +80836,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.395124 3 H s 5 0.254435 1 O pz Vector 14 Occ=0.000000D+00 E= 2.003199D+00 - MO Center= 1.5D-02, -2.5D-13, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.5D-02, 1.5D-13, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.985081 1 O dzz 10 -0.508195 1 O dxx 13 -0.477361 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.007869D+00 - MO Center= 1.5D-02, 2.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.5D-02, -3.4D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.616546 1 O dxy 14 -0.617239 1 O dyz @@ -79975,9 +80855,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.614646468951 0.000000000000 -1.332825557857 - 0.000000000000 4.770351780193 0.000000000000 - -1.332825557857 0.000000000000 3.155705311242 + 1.614646469222 0.000000000000 -1.332825557783 + 0.000000000000 4.770351780036 0.000000000000 + -1.332825557783 0.000000000000 3.155705310814 Mulliken analysis of the total density -------------------------------------- @@ -79993,7 +80873,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.231526 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -80003,7 +80883,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.437684 0.000000 1.251175 2 0 2 0 -5.036739 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.280361 0.000000 1.461100 NWChem Property Module @@ -80019,18 +80899,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8296951315 A.U. - DMX -0.2315258996 DMXEFC 0.0000000000 + DMX -0.2315258995 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.7967369510 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8296951315 A.U. - Dipole moment 2.1088906101 Debye(s) - DMX -0.5884845856 DMXEFC 0.0000000000 + Dipole moment 2.1088906102 Debye(s) + DMX -0.5884845855 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0251186380 DMZEFC 0.0000000000 + DMZ -2.0251186381 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1088906101 DEBYE(S) + Total dipole 2.1088906102 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -80048,8 +80928,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -80063,7 +80943,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 45.1s + Forming initial guess at 86.7s Loading old vectors from job with title : @@ -80071,7 +80951,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 45.2s + Starting SCF solution at 86.7s @@ -80086,48 +80966,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.5211732468 1.66D-01 6.34D-02 42.3 - 2 -75.5225656140 8.16D-03 3.37D-03 42.4 - 3 -75.5225724596 3.58D-05 1.35D-05 42.4 - 4 -75.5225724597 2.71D-08 1.08D-08 42.4 + 1 -75.5211732470 1.66D-01 6.34D-02 86.2 + 2 -75.5225656142 8.16D-03 3.37D-03 86.2 + 3 -75.5225724598 3.58D-05 1.35D-05 86.3 + 4 -75.5225724599 2.71D-08 1.08D-08 86.4 Final RHF results ------------------ - Total SCF energy = -75.522572459677 - One-electron energy = -126.795168702082 - Two-electron energy = 39.463571177260 - Nuclear repulsion energy = 11.809025065146 + Total SCF energy = -75.522572459862 + One-electron energy = -126.795168701259 + Two-electron energy = 39.463571176891 + Nuclear repulsion energy = 11.809025064507 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5425 - 2 -1.5059 - 3 -0.7835 - 4 -0.5833 - 5 -0.5188 - 6 0.1957 - 7 0.3266 - 8 0.9560 - 9 1.0785 - 10 1.1578 - 11 1.3079 - 12 1.4908 - 13 1.8332 - 14 2.0033 - 15 2.0081 + 1 -20.5425 + 2 -1.5059 + 3 -0.7835 + 4 -0.5833 + 5 -0.5188 + 6 0.1957 + 7 0.3266 + 8 0.9560 + 9 1.0785 + 10 1.1578 + 11 1.3079 + 12 1.4908 + 13 1.8332 + 14 2.0033 + 15 2.0081 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.505910D+00 - MO Center= 1.9D-01, -9.9D-14, -9.7D-02, r^2= 3.7D-01 + MO Center= 1.9D-01, 1.3D-13, -9.7D-02, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.457899 1 O s 18 0.306164 3 H s @@ -80135,7 +81015,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.162660 1 O pz 3 0.150390 1 O px Vector 3 Occ=2.000000D+00 E=-7.835464D-01 - MO Center= -2.5D-01, -1.0D-13, 7.5D-03, r^2= 6.0D-01 + MO Center= -2.5D-01, 1.1D-13, 7.5D-03, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503493 1 O px 6 -0.314601 1 O s @@ -80143,7 +81023,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.193882 2 H s 5 -0.185635 1 O pz Vector 4 Occ=2.000000D+00 E=-5.833330D-01 - MO Center= -4.1D-02, -7.6D-14, 1.5D-01, r^2= 7.2D-01 + MO Center= -4.1D-02, -1.6D-13, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.547484 1 O pz 9 0.380972 1 O pz @@ -80151,13 +81031,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.154593 1 O s Vector 5 Occ=2.000000D+00 E=-5.187645D-01 - MO Center= 3.4D-02, 1.1D-12, 8.3D-02, r^2= 5.9D-01 + MO Center= 3.4D-02, -6.7D-13, 8.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.652133 1 O py 8 0.497376 1 O py Vector 6 Occ=0.000000D+00 E= 1.957264D-01 - MO Center= -7.0D-01, -4.2D-15, -6.2D-01, r^2= 2.0D+00 + MO Center= -7.0D-01, 1.3D-13, -6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.311921 1 O s 17 -1.255055 2 H s @@ -80166,7 +81046,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.179480 1 O pz Vector 7 Occ=0.000000D+00 E= 3.266120D-01 - MO Center= 6.8D-01, 2.1D-14, -5.7D-01, r^2= 2.4D+00 + MO Center= 6.8D-01, 5.4D-14, -5.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.577143 3 H s 6 -1.634417 1 O s @@ -80174,7 +81054,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.221242 1 O px Vector 8 Occ=0.000000D+00 E= 9.560448D-01 - MO Center= -6.5D-01, -7.2D-14, -2.2D-01, r^2= 1.3D+00 + MO Center= -6.5D-01, -5.1D-15, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.056533 2 H s 17 -0.839790 2 H s @@ -80184,7 +81064,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.195561 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.078534D+00 - MO Center= -3.2D-01, -6.4D-13, 3.0D-01, r^2= 1.4D+00 + MO Center= -3.2D-01, 1.1D-13, 3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.001462 1 O pz 7 -0.828159 1 O px @@ -80194,13 +81074,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.309814 1 O s 3 0.298143 1 O px Vector 10 Occ=0.000000D+00 E= 1.157821D+00 - MO Center= 1.7D-02, 4.0D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.7D-02, 2.1D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043074 1 O py 4 -0.953117 1 O py Vector 11 Occ=0.000000D+00 E= 1.307898D+00 - MO Center= 1.7D-01, 2.1D-14, 2.1D-01, r^2= 1.3D+00 + MO Center= 1.7D-01, -2.1D-14, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.567398 1 O px 19 -1.189786 3 H s @@ -80209,7 +81089,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.449935 3 H s 9 0.348307 1 O pz Vector 12 Occ=0.000000D+00 E= 1.490846D+00 - MO Center= 1.3D-01, 2.0D-13, -2.9D-01, r^2= 1.5D+00 + MO Center= 1.3D-01, 1.6D-14, -2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.658339 1 O s 19 -1.921977 3 H s @@ -80219,7 +81099,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.321705 1 O px 13 -0.282552 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.833185D+00 - MO Center= 2.7D-01, 9.7D-14, -6.3D-02, r^2= 7.4D-01 + MO Center= 2.7D-01, -4.2D-14, -6.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.553712 1 O s 19 -1.185900 3 H s @@ -80229,14 +81109,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.318947 1 O dxx 5 0.294984 1 O pz Vector 14 Occ=0.000000D+00 E= 2.003298D+00 - MO Center= 1.4D-02, -2.5D-13, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.4D-02, 1.5D-13, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.994949 1 O dzz 10 -0.543474 1 O dxx 13 -0.431960 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.008065D+00 - MO Center= 1.4D-02, 8.9D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.4D-02, -3.5D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.589903 1 O dxy 14 -0.683349 1 O dyz @@ -80248,9 +81128,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.747456806747 0.000000000000 -1.391824279104 - 0.000000000000 5.159631408954 0.000000000000 - -1.391824279104 0.000000000000 3.412174602207 + 1.747456807079 0.000000000000 -1.391824279071 + 0.000000000000 5.159631409155 0.000000000000 + -1.391824279071 0.000000000000 3.412174602076 Mulliken analysis of the total density -------------------------------------- @@ -80266,7 +81146,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.221689 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -80276,7 +81156,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.461305 0.000000 1.308083 2 0 2 0 -5.102485 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.307650 0.000000 1.578805 NWChem Property Module @@ -80292,18 +81172,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8406919814 A.U. - DMX -0.2216894567 DMXEFC 0.0000000000 + DMX -0.2216894566 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8109357510 DMZEFC 0.0000000000 + DMZ -0.8109357511 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8406919814 A.U. - Dipole moment 2.1368420257 Debye(s) - DMX -0.5634826526 DMXEFC 0.0000000000 + Dipole moment 2.1368420258 Debye(s) + DMX -0.5634826525 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0612086607 DMZEFC 0.0000000000 + DMZ -2.0612086608 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1368420257 DEBYE(S) + Total dipole 2.1368420258 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -80321,8 +81201,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -80336,7 +81216,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 45.3s + Forming initial guess at 87.0s Loading old vectors from job with title : @@ -80344,7 +81224,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 45.3s + Starting SCF solution at 87.0s @@ -80359,48 +81239,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.6373945335 1.60D-01 6.37D-02 42.5 - 2 -75.6387233456 8.25D-03 3.32D-03 42.5 - 3 -75.6387305321 3.79D-05 1.52D-05 42.5 - 4 -75.6387305322 3.28D-08 1.20D-08 42.6 + 1 -75.6373945335 1.60D-01 6.37D-02 86.5 + 2 -75.6387233456 8.25D-03 3.32D-03 86.5 + 3 -75.6387305321 3.79D-05 1.52D-05 86.6 + 4 -75.6387305322 3.28D-08 1.20D-08 86.7 Final RHF results ------------------ - Total SCF energy = -75.638730532223 - One-electron energy = -125.984924188838 - Two-electron energy = 39.113039687292 - Nuclear repulsion energy = 11.233153969323 + Total SCF energy = -75.638730532197 + One-electron energy = -125.984924189375 + Two-electron energy = 39.113039687515 + Nuclear repulsion energy = 11.233153969663 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5430 - 2 -1.4795 - 3 -0.7669 - 4 -0.5753 - 5 -0.5147 - 6 0.1867 - 7 0.3236 - 8 0.9450 - 9 1.0833 - 10 1.1608 - 11 1.3030 - 12 1.4816 - 13 1.7841 - 14 2.0051 - 15 2.0094 + 1 -20.5430 + 2 -1.4795 + 3 -0.7669 + 4 -0.5753 + 5 -0.5147 + 6 0.1867 + 7 0.3236 + 8 0.9450 + 9 1.0833 + 10 1.1608 + 11 1.3030 + 12 1.4816 + 13 1.7841 + 14 2.0051 + 15 2.0094 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.479470D+00 - MO Center= 1.9D-01, -1.0D-13, -9.1D-02, r^2= 3.9D-01 + MO Center= 1.9D-01, 1.3D-13, -9.1D-02, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.462138 1 O s 6 0.295082 1 O s @@ -80408,7 +81288,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.152924 1 O pz Vector 3 Occ=2.000000D+00 E=-7.669103D-01 - MO Center= -2.3D-01, -1.0D-13, 1.4D-02, r^2= 6.2D-01 + MO Center= -2.3D-01, 1.1D-13, 1.4D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496081 1 O px 6 -0.314217 1 O s @@ -80416,7 +81296,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.199812 1 O pz 16 -0.184147 2 H s Vector 4 Occ=2.000000D+00 E=-5.752775D-01 - MO Center= -5.9D-02, -6.8D-14, 1.2D-01, r^2= 7.5D-01 + MO Center= -5.9D-02, -1.6D-13, 1.2D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537731 1 O pz 9 0.382742 1 O pz @@ -80424,13 +81304,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.150277 1 O s Vector 5 Occ=2.000000D+00 E=-5.147386D-01 - MO Center= 3.5D-02, 1.1D-12, 8.6D-02, r^2= 5.9D-01 + MO Center= 3.5D-02, -6.6D-13, 8.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649995 1 O py 8 0.499767 1 O py Vector 6 Occ=0.000000D+00 E= 1.867281D-01 - MO Center= -7.2D-01, -2.6D-15, -6.1D-01, r^2= 2.0D+00 + MO Center= -7.2D-01, 1.1D-13, -6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.224779 2 H s 6 -1.217585 1 O s @@ -80439,7 +81319,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.189307 1 O pz Vector 7 Occ=0.000000D+00 E= 3.235503D-01 - MO Center= 7.3D-01, 3.1D-14, -5.9D-01, r^2= 2.3D+00 + MO Center= 7.3D-01, 5.2D-14, -5.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.482517 3 H s 6 -1.586356 1 O s @@ -80447,7 +81327,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.222583 1 O px 9 0.175307 1 O pz Vector 8 Occ=0.000000D+00 E= 9.449828D-01 - MO Center= -7.2D-01, -5.4D-14, -3.1D-01, r^2= 1.3D+00 + MO Center= -7.2D-01, 1.9D-15, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.092703 2 H s 17 -0.958687 2 H s @@ -80457,7 +81337,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.183020 3 H s 2 -0.167846 1 O s Vector 9 Occ=0.000000D+00 E= 1.083338D+00 - MO Center= -3.2D-01, -7.8D-13, 3.7D-01, r^2= 1.3D+00 + MO Center= -3.2D-01, 1.2D-13, 3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.996963 1 O pz 7 -0.866403 1 O px @@ -80467,13 +81347,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.369073 2 H s 3 0.296702 1 O px Vector 10 Occ=0.000000D+00 E= 1.160799D+00 - MO Center= 1.8D-02, 4.5D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.8D-02, 2.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041967 1 O py 4 -0.954810 1 O py Vector 11 Occ=0.000000D+00 E= 1.302958D+00 - MO Center= 2.1D-01, 5.8D-14, 2.4D-01, r^2= 1.2D+00 + MO Center= 2.1D-01, -2.8D-14, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.543406 1 O px 6 1.227207 1 O s @@ -80483,7 +81363,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.193122 1 O s Vector 12 Occ=0.000000D+00 E= 1.481578D+00 - MO Center= 9.7D-02, 2.1D-13, -3.0D-01, r^2= 1.5D+00 + MO Center= 9.7D-02, 2.1D-14, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.420239 1 O s 19 -1.753804 3 H s @@ -80493,7 +81373,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.286807 2 H s 7 0.275630 1 O px Vector 13 Occ=0.000000D+00 E= 1.784073D+00 - MO Center= 3.1D-01, 8.5D-14, -9.6D-02, r^2= 7.4D-01 + MO Center= 3.1D-01, -4.0D-14, -9.6D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.523071 1 O s 19 -1.195896 3 H s @@ -80503,14 +81383,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.328327 1 O pz 10 0.241073 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.005074D+00 - MO Center= 1.4D-02, -2.4D-13, 1.5D-01, r^2= 6.2D-01 + MO Center= 1.4D-02, 1.4D-13, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999319 1 O dzz 10 -0.566408 1 O dxx 13 -0.400368 1 O dyy 6 -0.180421 1 O s Vector 15 Occ=0.000000D+00 E= 2.009446D+00 - MO Center= 1.2D-02, -4.4D-16, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.2D-02, -3.4D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.568632 1 O dxy 14 -0.731245 1 O dyz @@ -80522,9 +81402,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.886052987029 0.000000000000 -1.450822998865 - 0.000000000000 5.565738020705 0.000000000000 - -1.450822998865 0.000000000000 3.679685033676 + 1.886052987066 0.000000000000 -1.450822998722 + 0.000000000000 5.565738020235 0.000000000000 + -1.450822998722 0.000000000000 3.679685033170 Mulliken analysis of the total density -------------------------------------- @@ -80540,7 +81420,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.210398 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -80550,7 +81430,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.482941 0.000000 1.364991 2 0 2 0 -5.165997 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.330864 0.000000 1.701933 NWChem Property Module @@ -80573,7 +81453,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.8509218122 A.U. Dipole moment 2.1628438586 Debye(s) - DMX -0.5347823785 DMXEFC 0.0000000000 + DMX -0.5347823784 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.0956863707 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -80595,8 +81475,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -80610,7 +81490,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 45.5s + Forming initial guess at 87.3s Loading old vectors from job with title : @@ -80618,7 +81498,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 45.5s + Starting SCF solution at 87.3s @@ -80633,55 +81513,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7245789982 1.53D-01 6.24D-02 42.6 - 2 -75.7258331592 8.33D-03 3.23D-03 42.7 - 3 -75.7258406001 4.10D-05 1.69D-05 42.7 - 4 -75.7258406003 3.94D-08 1.57D-08 42.7 + 1 -75.7245789982 1.53D-01 6.24D-02 86.7 + 2 -75.7258331592 8.33D-03 3.23D-03 86.8 + 3 -75.7258406002 4.10D-05 1.69D-05 86.9 + 4 -75.7258406003 3.94D-08 1.57D-08 87.0 Final RHF results ------------------ - Total SCF energy = -75.725840600282 - One-electron energy = -125.222513136890 - Two-electron energy = 38.782448200967 - Nuclear repulsion energy = 10.714224335642 + Total SCF energy = -75.725840600330 + One-electron energy = -125.222513136744 + Two-electron energy = 38.782448200898 + Nuclear repulsion energy = 10.714224335515 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5457 - 2 -1.4538 - 3 -0.7510 - 4 -0.5672 - 5 -0.5111 - 6 0.1774 - 7 0.3202 - 8 0.9350 - 9 1.0896 - 10 1.1631 - 11 1.2973 - 12 1.4726 - 13 1.7289 - 14 2.0081 - 15 2.0120 + 1 -20.5457 + 2 -1.4538 + 3 -0.7510 + 4 -0.5672 + 5 -0.5111 + 6 0.1774 + 7 0.3202 + 8 0.9350 + 9 1.0896 + 10 1.1631 + 11 1.2973 + 12 1.4726 + 13 1.7289 + 14 2.0081 + 15 2.0120 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.453790D+00 - MO Center= 1.9D-01, -1.0D-13, -8.5D-02, r^2= 4.0D-01 + MO Center= 1.9D-01, 1.4D-13, -8.5D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465527 1 O s 6 0.321941 1 O s 18 0.270326 3 H s 1 -0.210629 1 O s Vector 3 Occ=2.000000D+00 E=-7.510232D-01 - MO Center= -2.1D-01, -1.1D-13, 2.1D-02, r^2= 6.4D-01 + MO Center= -2.1D-01, 1.0D-13, 2.1D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488842 1 O px 6 -0.313178 1 O s @@ -80689,7 +81569,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.213648 1 O pz 16 -0.174225 2 H s Vector 4 Occ=2.000000D+00 E=-5.672152D-01 - MO Center= -7.9D-02, -6.1D-14, 1.0D-01, r^2= 7.9D-01 + MO Center= -7.9D-02, -1.5D-13, 1.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.527662 1 O pz 9 0.383262 1 O pz @@ -80697,13 +81577,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.161932 2 H s Vector 5 Occ=2.000000D+00 E=-5.111271D-01 - MO Center= 3.5D-02, 1.1D-12, 8.9D-02, r^2= 5.9D-01 + MO Center= 3.5D-02, -6.5D-13, 8.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648422 1 O py 8 0.501544 1 O py Vector 6 Occ=0.000000D+00 E= 1.773899D-01 - MO Center= -7.3D-01, -1.9D-15, -6.0D-01, r^2= 1.9D+00 + MO Center= -7.3D-01, 9.7D-14, -6.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.192329 2 H s 6 -1.129471 1 O s @@ -80712,7 +81592,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.198911 1 O pz Vector 7 Occ=0.000000D+00 E= 3.202045D-01 - MO Center= 7.7D-01, 4.0D-14, -6.0D-01, r^2= 2.2D+00 + MO Center= 7.7D-01, 4.8D-14, -6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.391414 3 H s 6 -1.535031 1 O s @@ -80720,7 +81600,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.224668 1 O px 9 0.199601 1 O pz Vector 8 Occ=0.000000D+00 E= 9.349582D-01 - MO Center= -7.9D-01, -4.3D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= -7.9D-01, 5.3D-15, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.113612 2 H s 17 -1.048090 2 H s @@ -80730,7 +81610,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.195494 1 O s Vector 9 Occ=0.000000D+00 E= 1.089620D+00 - MO Center= -3.2D-01, -9.3D-13, 4.2D-01, r^2= 1.3D+00 + MO Center= -3.2D-01, 1.5D-13, 4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.980057 1 O pz 7 -0.865611 1 O px @@ -80740,23 +81620,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.292251 1 O px 16 0.291250 2 H s Vector 10 Occ=0.000000D+00 E= 1.163109D+00 - MO Center= 1.9D-02, 1.1D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.9D-02, 1.9D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041129 1 O py 4 -0.956089 1 O py Vector 11 Occ=0.000000D+00 E= 1.297265D+00 - MO Center= 2.5D-01, 1.1D-13, 2.6D-01, r^2= 1.2D+00 + MO Center= 2.5D-01, -3.8D-14, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.515125 1 O px 6 1.340678 1 O s 19 -1.072879 3 H s 3 -0.624967 1 O px - 17 0.583693 2 H s 5 -0.581371 1 O pz + 5 -0.581371 1 O pz 17 0.583693 2 H s 18 -0.538274 3 H s 2 -0.255055 1 O s 9 0.236233 1 O pz 12 0.170998 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.472584D+00 - MO Center= 6.5D-02, 2.2D-13, -3.2D-01, r^2= 1.4D+00 + MO Center= 6.5D-02, 2.7D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.172309 1 O s 19 -1.584456 3 H s @@ -80766,7 +81646,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.288885 2 H s 5 0.273745 1 O pz Vector 13 Occ=0.000000D+00 E= 1.728927D+00 - MO Center= 3.6D-01, 7.4D-14, -1.3D-01, r^2= 7.5D-01 + MO Center= 3.6D-01, -4.0D-14, -1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.519765 1 O s 19 -1.221086 3 H s @@ -80776,14 +81656,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.354071 1 O pz 9 -0.211372 1 O pz Vector 14 Occ=0.000000D+00 E= 2.008124D+00 - MO Center= 1.3D-02, -2.3D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.3D-02, 1.4D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001014 1 O dzz 10 -0.582460 1 O dxx 13 -0.377839 1 O dyy 6 -0.204063 1 O s Vector 15 Occ=0.000000D+00 E= 2.011957D+00 - MO Center= 1.1D-02, -7.5D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.1D-02, -3.4D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.551863 1 O dxy 14 -0.766529 1 O dyz @@ -80795,9 +81675,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.030435009798 0.000000000000 -1.509821717138 - 0.000000000000 5.988671615446 0.000000000000 - -1.509821717138 0.000000000000 3.958236605648 + 2.030435009889 0.000000000000 -1.509821717036 + 0.000000000000 5.988671615352 0.000000000000 + -1.509821717036 0.000000000000 3.958236605463 Mulliken analysis of the total density -------------------------------------- @@ -80813,7 +81693,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.197678 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -80823,7 +81703,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.502120 0.000000 1.421899 2 0 2 0 -5.227362 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.350197 0.000000 1.830483 NWChem Property Module @@ -80846,9 +81726,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.8602919127 A.U. Dipole moment 2.1866604585 Debye(s) - DMX -0.5024514808 DMXEFC 0.0000000000 + DMX -0.5024514807 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1281509510 DMZEFC 0.0000000000 + DMZ -2.1281509511 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1866604585 DEBYE(S) @@ -80868,8 +81748,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -80883,7 +81763,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 45.6s + Forming initial guess at 87.6s Loading old vectors from job with title : @@ -80891,7 +81771,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 45.6s + Starting SCF solution at 87.6s @@ -80906,55 +81786,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7890401068 1.45D-01 6.00D-02 42.8 - 2 -75.7902114907 8.33D-03 3.13D-03 42.8 - 3 -75.7902191500 4.39D-05 1.81D-05 42.8 - 4 -75.7902191501 4.58D-08 1.80D-08 42.9 + 1 -75.7890401069 1.45D-01 6.00D-02 87.0 + 2 -75.7902114908 8.33D-03 3.13D-03 87.1 + 3 -75.7902191500 4.39D-05 1.81D-05 87.2 + 4 -75.7902191502 4.58D-08 1.80D-08 87.3 Final RHF results ------------------ - Total SCF energy = -75.790219150124 - One-electron energy = -124.504570041378 - Two-electron energy = 38.470485504139 - Nuclear repulsion energy = 10.243865387114 + Total SCF energy = -75.790219150211 + One-electron energy = -124.504570040626 + Two-electron energy = 38.470485503812 + Nuclear repulsion energy = 10.243865386603 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5497 - 2 -1.4292 - 3 -0.7359 - 4 -0.5591 - 5 -0.5079 - 6 0.1678 - 7 0.3165 - 8 0.9265 - 9 1.0965 - 10 1.1648 - 11 1.2905 - 12 1.4638 - 13 1.6698 - 14 2.0121 - 15 2.0155 + 1 -20.5497 + 2 -1.4292 + 3 -0.7359 + 4 -0.5591 + 5 -0.5079 + 6 0.1678 + 7 0.3165 + 8 0.9265 + 9 1.0965 + 10 1.1648 + 11 1.2905 + 12 1.4638 + 13 1.6698 + 14 2.0121 + 15 2.0155 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.429214D+00 - MO Center= 1.8D-01, -1.0D-13, -7.8D-02, r^2= 4.2D-01 + MO Center= 1.8D-01, 1.4D-13, -7.8D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468318 1 O s 6 0.346902 1 O s 18 0.253782 3 H s 1 -0.209872 1 O s Vector 3 Occ=2.000000D+00 E=-7.358505D-01 - MO Center= -1.9D-01, -1.1D-13, 2.7D-02, r^2= 6.6D-01 + MO Center= -1.9D-01, 9.5D-14, 2.7D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.481673 1 O px 6 -0.311464 1 O s @@ -80962,7 +81842,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.226933 1 O pz 16 -0.164210 2 H s Vector 4 Occ=2.000000D+00 E=-5.591385D-01 - MO Center= -1.0D-01, -5.7D-14, 7.5D-02, r^2= 8.3D-01 + MO Center= -1.0D-01, -1.5D-13, 7.5D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.517322 1 O pz 9 0.382581 1 O pz @@ -80970,13 +81850,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.177057 2 H s 3 0.155258 1 O px Vector 5 Occ=2.000000D+00 E=-5.079091D-01 - MO Center= 3.5D-02, 1.1D-12, 9.2D-02, r^2= 5.9D-01 + MO Center= 3.5D-02, -6.4D-13, 9.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647355 1 O py 8 0.502771 1 O py Vector 6 Occ=0.000000D+00 E= 1.678063D-01 - MO Center= -7.4D-01, -1.9D-15, -6.0D-01, r^2= 1.9D+00 + MO Center= -7.4D-01, 8.4D-14, -6.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.158461 2 H s 6 -1.047556 1 O s @@ -80985,7 +81865,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.208235 1 O pz 16 0.151428 2 H s Vector 7 Occ=0.000000D+00 E= 3.164865D-01 - MO Center= 8.0D-01, 4.7D-14, -6.1D-01, r^2= 2.1D+00 + MO Center= 8.0D-01, 4.4D-14, -6.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.303380 3 H s 6 -1.480655 1 O s @@ -80993,17 +81873,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.227553 1 O px 9 0.221256 1 O pz Vector 8 Occ=0.000000D+00 E= 9.265107D-01 - MO Center= -8.6D-01, -3.5D-14, -4.6D-01, r^2= 1.3D+00 + MO Center= -8.6D-01, 7.4D-15, -4.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.126709 2 H s 17 -1.116614 2 H s 6 0.681493 1 O s 9 -0.276308 1 O pz - 5 0.241592 1 O pz 18 -0.221658 3 H s - 12 0.221609 1 O dxz 2 -0.214918 1 O s + 5 0.241592 1 O pz 12 0.221609 1 O dxz + 18 -0.221658 3 H s 2 -0.214918 1 O s 7 0.196262 1 O px 3 0.152924 1 O px Vector 9 Occ=0.000000D+00 E= 1.096457D+00 - MO Center= -3.2D-01, -1.1D-12, 4.5D-01, r^2= 1.2D+00 + MO Center= -3.2D-01, 1.8D-13, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.955190 1 O pz 7 -0.839162 1 O px @@ -81013,13 +81893,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.284633 1 O px 15 -0.269384 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.164846D+00 - MO Center= 2.0D-02, 2.0D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 2.0D-02, 1.7D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040537 1 O py 4 -0.956993 1 O py Vector 11 Occ=0.000000D+00 E= 1.290512D+00 - MO Center= 2.8D-01, 1.7D-13, 2.8D-01, r^2= 1.1D+00 + MO Center= 2.8D-01, -5.2D-14, 2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.479130 1 O px 6 1.425887 1 O s @@ -81029,7 +81909,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.194714 1 O dxz 9 0.178096 1 O pz Vector 12 Occ=0.000000D+00 E= 1.463753D+00 - MO Center= 2.8D-02, 2.2D-13, -3.2D-01, r^2= 1.4D+00 + MO Center= 2.8D-02, 3.4D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.908965 1 O s 19 -1.409345 3 H s @@ -81039,7 +81919,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.317211 1 O pz 17 -0.287849 2 H s Vector 13 Occ=0.000000D+00 E= 1.669841D+00 - MO Center= 4.1D-01, 6.6D-14, -1.6D-01, r^2= 7.6D-01 + MO Center= 4.1D-01, -4.0D-14, -1.6D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.564366 1 O s 19 -1.267482 3 H s @@ -81049,14 +81929,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.372628 1 O pz 9 -0.227891 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012136D+00 - MO Center= 1.3D-02, -2.3D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.3D-02, 1.4D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001237 1 O dzz 10 -0.594734 1 O dxx 13 -0.361067 1 O dyy 6 -0.211765 1 O s Vector 15 Occ=0.000000D+00 E= 2.015478D+00 - MO Center= 1.0D-02, -1.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.0D-02, -3.3D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.538701 1 O dxy 14 -0.792903 1 O dyz @@ -81068,9 +81948,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.180602875052 0.000000000000 -1.568820433925 - 0.000000000000 6.428432193176 0.000000000000 - -1.568820433925 0.000000000000 4.247829318124 + 2.180602875202 0.000000000000 -1.568820433864 + 0.000000000000 6.428432193489 0.000000000000 + -1.568820433864 0.000000000000 4.247829318287 Mulliken analysis of the total density -------------------------------------- @@ -81086,7 +81966,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.183658 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -81096,7 +81976,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.518502 0.000000 1.478807 2 0 2 0 -5.286627 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.365876 0.000000 1.964455 NWChem Property Module @@ -81118,12 +81998,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8687041740 A.U. - Dipole moment 2.2080424554 Debye(s) - DMX -0.4668167744 DMXEFC 0.0000000000 + Dipole moment 2.2080424555 Debye(s) + DMX -0.4668167743 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1581319663 DMZEFC 0.0000000000 + DMZ -2.1581319664 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2080424554 DEBYE(S) + Total dipole 2.2080424555 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -81141,8 +82021,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -81156,7 +82036,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 45.8s + Forming initial guess at 87.9s Loading old vectors from job with title : @@ -81164,7 +82044,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 45.8s + Starting SCF solution at 87.9s @@ -81179,55 +82059,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8356501998 1.38D-01 5.65D-02 42.9 - 2 -75.8367350043 8.28D-03 3.18D-03 42.9 - 3 -75.8367428349 4.74D-05 1.96D-05 43.0 - 4 -75.8367428351 5.28D-08 2.02D-08 43.0 + 1 -75.8356501998 1.38D-01 5.65D-02 87.3 + 2 -75.8367350043 8.28D-03 3.18D-03 87.4 + 3 -75.8367428349 4.74D-05 1.96D-05 87.5 + 4 -75.8367428351 5.28D-08 2.02D-08 87.6 Final RHF results ------------------ Total SCF energy = -75.836742835130 - One-electron energy = -123.827870340743 - Two-electron energy = 38.175819509180 - Nuclear repulsion energy = 9.815307996433 + One-electron energy = -123.827870341135 + Two-electron energy = 38.175819509355 + Nuclear repulsion energy = 9.815307996650 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5547 - 2 -1.4060 - 3 -0.7214 - 4 -0.5511 - 5 -0.5051 - 6 0.1581 - 7 0.3123 - 8 0.9198 - 9 1.1032 - 10 1.1661 - 11 1.2822 - 12 1.4548 - 13 1.6098 - 14 2.0169 - 15 2.0198 + 1 -20.5547 + 2 -1.4060 + 3 -0.7214 + 4 -0.5511 + 5 -0.5051 + 6 0.1581 + 7 0.3123 + 8 0.9198 + 9 1.1032 + 10 1.1661 + 11 1.2822 + 12 1.4548 + 13 1.6098 + 14 2.0169 + 15 2.0198 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.405974D+00 - MO Center= 1.8D-01, -1.0D-13, -7.0D-02, r^2= 4.3D-01 + MO Center= 1.8D-01, 1.4D-13, -7.0D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470742 1 O s 6 0.369852 1 O s 18 0.238233 3 H s 1 -0.209594 1 O s Vector 3 Occ=2.000000D+00 E=-7.213508D-01 - MO Center= -1.7D-01, -1.1D-13, 3.2D-02, r^2= 6.8D-01 + MO Center= -1.7D-01, 8.8D-14, 3.2D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474529 1 O px 6 -0.309028 1 O s @@ -81235,7 +82115,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.239498 1 O pz 16 -0.154200 2 H s Vector 4 Occ=2.000000D+00 E=-5.510557D-01 - MO Center= -1.2D-01, -5.6D-14, 5.0D-02, r^2= 8.7D-01 + MO Center= -1.2D-01, -1.5D-13, 5.0D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.506793 1 O pz 9 0.380800 1 O pz @@ -81243,13 +82123,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.192364 2 H s 3 0.163216 1 O px Vector 5 Occ=2.000000D+00 E=-5.050723D-01 - MO Center= 3.5D-02, 1.1D-12, 9.5D-02, r^2= 5.9D-01 + MO Center= 3.5D-02, -6.3D-13, 9.5D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646742 1 O py 8 0.503508 1 O py Vector 6 Occ=0.000000D+00 E= 1.580671D-01 - MO Center= -7.6D-01, -2.6D-15, -5.9D-01, r^2= 1.9D+00 + MO Center= -7.6D-01, 7.2D-14, -5.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.123911 2 H s 6 -0.971611 1 O s @@ -81258,7 +82138,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.217249 1 O pz 16 0.161729 2 H s Vector 7 Occ=0.000000D+00 E= 3.123143D-01 - MO Center= 8.3D-01, 5.3D-14, -6.2D-01, r^2= 2.1D+00 + MO Center= 8.3D-01, 4.0D-14, -6.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.218149 3 H s 6 -1.423709 1 O s @@ -81266,7 +82146,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.240317 1 O pz 3 -0.231262 1 O px Vector 8 Occ=0.000000D+00 E= 9.198499D-01 - MO Center= -9.1D-01, -3.1D-14, -5.2D-01, r^2= 1.3D+00 + MO Center= -9.1D-01, 8.3D-15, -5.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.170017 2 H s 16 -1.135926 2 H s @@ -81276,7 +82156,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.160163 1 O px Vector 9 Occ=0.000000D+00 E= 1.103156D+00 - MO Center= -3.2D-01, -1.3D-12, 4.8D-01, r^2= 1.2D+00 + MO Center= -3.2D-01, 2.3D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.924724 1 O pz 6 0.865772 1 O s @@ -81286,13 +82166,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.273447 1 O px 13 -0.266453 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.166095D+00 - MO Center= 2.1D-02, 3.2D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 2.1D-02, 1.4D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040169 1 O py 4 -0.957557 1 O py Vector 11 Occ=0.000000D+00 E= 1.282242D+00 - MO Center= 3.0D-01, 2.5D-13, 2.9D-01, r^2= 1.1D+00 + MO Center= 3.0D-01, -7.0D-14, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.475865 1 O s 7 1.429518 1 O px @@ -81302,7 +82182,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.219958 1 O dxz 10 -0.160322 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.454846D+00 - MO Center= -1.5D-02, 2.2D-13, -3.3D-01, r^2= 1.3D+00 + MO Center= -1.5D-02, 4.4D-14, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.616769 1 O s 2 -1.318245 1 O s @@ -81312,7 +82192,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.353239 1 O pz 3 0.312973 1 O px Vector 13 Occ=0.000000D+00 E= 1.609793D+00 - MO Center= 4.6D-01, 6.2D-14, -2.0D-01, r^2= 7.9D-01 + MO Center= 4.6D-01, -4.4D-14, -2.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.684470 1 O s 19 -1.340399 3 H s @@ -81322,14 +82202,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.386523 1 O pz 9 -0.269587 1 O pz Vector 14 Occ=0.000000D+00 E= 2.016850D+00 - MO Center= 1.2D-02, -2.2D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.2D-02, 1.3D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000500 1 O dzz 10 -0.605059 1 O dxx 13 -0.347820 1 O dyy 6 -0.209387 1 O s Vector 15 Occ=0.000000D+00 E= 2.019846D+00 - MO Center= 9.7D-03, -1.7D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 9.7D-03, -3.3D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.528384 1 O dxy 14 -0.812841 1 O dyz @@ -81341,9 +82221,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.336556582793 0.000000000000 -1.627819149226 - 0.000000000000 6.885019753897 0.000000000000 - -1.627819149226 0.000000000000 4.548463171104 + 2.336556582600 0.000000000000 -1.627819149054 + 0.000000000000 6.885019753459 0.000000000000 + -1.627819149054 0.000000000000 4.548463170859 Mulliken analysis of the total density -------------------------------------- @@ -81359,7 +82239,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.168534 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -81369,7 +82249,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.531876 0.000000 1.535714 2 0 2 0 -5.343824 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.378166 0.000000 2.103850 NWChem Property Module @@ -81384,19 +82264,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8760741518 A.U. + Dipole moment 0.8760741517 A.U. DMX -0.1685338989 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8597105584 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8760741518 A.U. + Total dipole 0.8760741517 A.U. - Dipole moment 2.2267752121 Debye(s) + Dipole moment 2.2267752120 Debye(s) DMX -0.4283736802 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1851827922 DMZEFC 0.0000000000 + DMZ -2.1851827921 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2267752121 DEBYE(S) + Total dipole 2.2267752120 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -81414,8 +82294,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -81429,7 +82309,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 45.9s + Forming initial guess at 88.2s Loading old vectors from job with title : @@ -81437,7 +82317,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 45.9s + Starting SCF solution at 88.2s @@ -81452,55 +82332,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8681992455 1.30D-01 5.21D-02 43.1 - 2 -75.8691976893 8.19D-03 3.27D-03 43.1 - 3 -75.8692056311 5.07D-05 2.02D-05 43.1 - 4 -75.8692056313 5.89D-08 2.05D-08 43.2 + 1 -75.8681992455 1.30D-01 5.21D-02 87.6 + 2 -75.8691976894 8.19D-03 3.27D-03 87.7 + 3 -75.8692056311 5.07D-05 2.02D-05 87.8 + 4 -75.8692056314 5.89D-08 2.05D-08 87.9 Final RHF results ------------------ - Total SCF energy = -75.869205631347 - One-electron energy = -123.189372236532 - Two-electron energy = 37.897152607842 - Nuclear repulsion energy = 9.423013997343 + Total SCF energy = -75.869205631372 + One-electron energy = -123.189372236355 + Two-electron energy = 37.897152607774 + Nuclear repulsion energy = 9.423013997210 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5602 - 2 -1.3842 - 3 -0.7075 - 4 -0.5430 - 5 -0.5026 - 6 0.1483 - 7 0.3076 - 8 0.9150 - 9 1.1092 - 10 1.1669 - 11 1.2717 - 12 1.4454 - 13 1.5525 - 14 2.0220 - 15 2.0249 + 1 -20.5602 + 2 -1.3842 + 3 -0.7075 + 4 -0.5430 + 5 -0.5026 + 6 0.1483 + 7 0.3076 + 8 0.9150 + 9 1.1092 + 10 1.1669 + 11 1.2717 + 12 1.4454 + 13 1.5525 + 14 2.0220 + 15 2.0249 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.384215D+00 - MO Center= 1.8D-01, -1.0D-13, -6.2D-02, r^2= 4.4D-01 + MO Center= 1.8D-01, 1.5D-13, -6.2D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472990 1 O s 6 0.390766 1 O s 18 0.223644 3 H s 1 -0.209707 1 O s Vector 3 Occ=2.000000D+00 E=-7.074799D-01 - MO Center= -1.4D-01, -1.2D-13, 3.6D-02, r^2= 7.0D-01 + MO Center= -1.4D-01, 8.2D-14, 3.6D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.467407 1 O px 6 -0.305807 1 O s @@ -81508,21 +82388,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.251213 1 O pz Vector 4 Occ=2.000000D+00 E=-5.429867D-01 - MO Center= -1.5D-01, -5.9D-14, 2.5D-02, r^2= 9.0D-01 + MO Center= -1.5D-01, -1.5D-13, 2.5D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.496178 1 O pz 9 0.378058 1 O pz - 6 0.226793 1 O s 17 -0.207706 2 H s - 16 -0.207623 2 H s 3 0.171159 1 O px + 6 0.226793 1 O s 16 -0.207623 2 H s + 17 -0.207706 2 H s 3 0.171159 1 O px Vector 5 Occ=2.000000D+00 E=-5.026079D-01 - MO Center= 3.4D-02, 1.1D-12, 9.9D-02, r^2= 5.9D-01 + MO Center= 3.4D-02, -6.2D-13, 9.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646532 1 O py 8 0.503808 1 O py Vector 6 Occ=0.000000D+00 E= 1.482542D-01 - MO Center= -7.6D-01, -3.5D-15, -5.8D-01, r^2= 1.9D+00 + MO Center= -7.6D-01, 6.2D-14, -5.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.089318 2 H s 6 -0.901294 1 O s @@ -81531,7 +82411,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.225939 1 O pz 16 0.171263 2 H s Vector 7 Occ=0.000000D+00 E= 3.076134D-01 - MO Center= 8.6D-01, 5.7D-14, -6.3D-01, r^2= 2.0D+00 + MO Center= 8.6D-01, 3.5D-14, -6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.135531 3 H s 6 -1.364780 1 O s @@ -81539,17 +82419,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.256908 1 O pz 3 -0.235781 1 O px Vector 8 Occ=0.000000D+00 E= 9.150081D-01 - MO Center= -9.7D-01, -2.7D-14, -5.7D-01, r^2= 1.3D+00 + MO Center= -9.7D-01, 8.4D-15, -5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.212054 2 H s 16 -1.143330 2 H s 6 -0.671845 1 O s 9 0.251650 1 O pz - 2 0.238941 1 O s 12 -0.222548 1 O dxz - 5 -0.222128 1 O pz 18 0.165608 3 H s - 3 -0.165016 1 O px + 2 0.238941 1 O s 5 -0.222128 1 O pz + 12 -0.222548 1 O dxz 3 -0.165016 1 O px + 18 0.165608 3 H s Vector 9 Occ=0.000000D+00 E= 1.109185D+00 - MO Center= -3.1D-01, -1.6D-12, 5.0D-01, r^2= 1.2D+00 + MO Center= -3.1D-01, 2.9D-13, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.020919 1 O s 9 0.890034 1 O pz @@ -81559,23 +82439,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.281063 1 O dyy 3 0.258457 1 O px Vector 10 Occ=0.000000D+00 E= 1.166932D+00 - MO Center= 2.2D-02, 4.5D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.2D-02, 1.1D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040006 1 O py 4 -0.957819 1 O py Vector 11 Occ=0.000000D+00 E= 1.271702D+00 - MO Center= 3.2D-01, 3.5D-13, 2.9D-01, r^2= 1.0D+00 + MO Center= 3.2D-01, -9.0D-14, 2.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.483098 1 O s 7 1.356794 1 O px - 19 -0.752201 3 H s 18 -0.750734 3 H s + 18 -0.750734 3 H s 19 -0.752201 3 H s 5 -0.542172 1 O pz 3 -0.487955 1 O px 2 -0.360970 1 O s 17 0.333665 2 H s 12 0.247000 1 O dxz 10 -0.181168 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.445371D+00 - MO Center= -6.5D-02, 2.0D-13, -3.1D-01, r^2= 1.2D+00 + MO Center= -6.5D-02, 5.5D-14, -3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.258193 1 O s 2 -1.209343 1 O s @@ -81585,7 +82465,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.375973 1 O pz 15 -0.359242 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.552452D+00 - MO Center= 5.2D-01, 6.7D-14, -2.3D-01, r^2= 8.6D-01 + MO Center= 5.2D-01, -5.1D-14, -2.3D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924918 1 O s 19 -1.444775 3 H s @@ -81595,14 +82475,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.390811 1 O dyy 9 -0.354866 1 O pz Vector 14 Occ=0.000000D+00 E= 2.022044D+00 - MO Center= 1.1D-02, -2.2D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.1D-02, 1.3D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999021 1 O dzz 10 -0.614561 1 O dxx 13 -0.336566 1 O dyy 6 -0.200794 1 O s Vector 15 Occ=0.000000D+00 E= 2.024877D+00 - MO Center= 9.4D-03, -2.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 9.4D-03, -3.2D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.520303 1 O dxy 14 -0.828036 1 O dyz @@ -81614,9 +82494,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.498296133019 0.000000000000 -1.686817863039 - 0.000000000000 7.358434297607 0.000000000000 - -1.686817863039 0.000000000000 4.860138164588 + 2.498296132879 0.000000000000 -1.686817862908 + 0.000000000000 7.358434297594 0.000000000000 + -1.686817862908 0.000000000000 4.860138164715 Mulliken analysis of the total density -------------------------------------- @@ -81632,7 +82512,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.152534 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -81642,7 +82522,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.542129 0.000000 1.592622 2 0 2 0 -5.398987 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.387353 0.000000 2.248667 NWChem Property Module @@ -81657,17 +82537,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8823442128 A.U. + Dipole moment 0.8823442127 A.U. DMX -0.1525335395 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8690597385 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8823442128 A.U. + Total dipole 0.8823442127 A.U. Dipole moment 2.2427122379 Debye(s) DMX -0.3877045156 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2089462173 DMZEFC 0.0000000000 + DMZ -2.2089462172 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2427122379 DEBYE(S) @@ -81687,8 +82567,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -81702,7 +82582,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 46.1s + Forming initial guess at 88.5s Loading old vectors from job with title : @@ -81710,7 +82590,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 46.1s + Starting SCF solution at 88.5s @@ -81725,63 +82605,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8896573935 1.22D-01 4.66D-02 43.2 - 2 -75.8905726019 8.10D-03 3.21D-03 43.2 - 3 -75.8905806147 5.55D-05 2.08D-05 43.3 - 4 -75.8905806150 6.61D-08 2.33D-08 43.3 + 1 -75.8896573936 1.22D-01 4.66D-02 87.9 + 2 -75.8905726019 8.10D-03 3.21D-03 88.0 + 3 -75.8905806147 5.55D-05 2.08D-05 88.1 + 4 -75.8905806150 6.61D-08 2.33D-08 88.2 Final RHF results ------------------ - Total SCF energy = -75.890580614965 - One-electron energy = -122.586244020989 - Two-electron energy = 37.633258720130 - Nuclear repulsion energy = 9.062404685894 + Total SCF energy = -75.890580615000 + One-electron energy = -122.586244020309 + Two-electron energy = 37.633258719845 + Nuclear repulsion energy = 9.062404685464 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5662 - 2 -1.3640 - 3 -0.6942 - 4 -0.5350 - 5 -0.5005 - 6 0.1384 - 7 0.3023 - 8 0.9119 - 9 1.1141 - 10 1.1674 - 11 1.2577 - 12 1.4342 - 13 1.5023 - 14 2.0275 - 15 2.0304 + 1 -20.5662 + 2 -1.3640 + 3 -0.6942 + 4 -0.5350 + 5 -0.5005 + 6 0.1384 + 7 0.3023 + 8 0.9119 + 9 1.1141 + 10 1.1674 + 11 1.2577 + 12 1.4342 + 13 1.5023 + 14 2.0275 + 15 2.0304 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.364017D+00 - MO Center= 1.7D-01, -1.0D-13, -5.2D-02, r^2= 4.5D-01 + MO Center= 1.7D-01, 1.5D-13, -5.2D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475204 1 O s 6 0.409690 1 O s 1 -0.210132 1 O s 18 0.209942 3 H s Vector 3 Occ=2.000000D+00 E=-6.941932D-01 - MO Center= -1.2D-01, -1.2D-13, 3.8D-02, r^2= 7.2D-01 + MO Center= -1.2D-01, 7.5D-14, 3.8D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.460328 1 O px 6 -0.301744 1 O s - 7 0.262796 1 O px 5 -0.261983 1 O pz + 5 -0.261983 1 O pz 7 0.262796 1 O px 18 0.261345 3 H s Vector 4 Occ=2.000000D+00 E=-5.349580D-01 - MO Center= -1.7D-01, -6.6D-14, 5.9D-04, r^2= 9.4D-01 + MO Center= -1.7D-01, -1.4D-13, 5.9D-04, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.485586 1 O pz 9 0.374517 1 O pz @@ -81789,13 +82669,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.210409 2 H s 3 0.178968 1 O px Vector 5 Occ=2.000000D+00 E=-5.005070D-01 - MO Center= 3.4D-02, 1.2D-12, 1.0D-01, r^2= 5.9D-01 + MO Center= 3.4D-02, -6.1D-13, 1.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646677 1 O py 8 0.503723 1 O py Vector 6 Occ=0.000000D+00 E= 1.384394D-01 - MO Center= -7.7D-01, -4.8D-15, -5.8D-01, r^2= 1.8D+00 + MO Center= -7.7D-01, 5.3D-14, -5.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.055204 2 H s 6 -0.836217 1 O s @@ -81804,7 +82684,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.234301 1 O pz 16 0.180008 2 H s Vector 7 Occ=0.000000D+00 E= 3.023191D-01 - MO Center= 8.8D-01, 6.0D-14, -6.3D-01, r^2= 2.0D+00 + MO Center= 8.8D-01, 3.1D-14, -6.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.055353 3 H s 6 -1.304465 1 O s @@ -81812,16 +82692,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.271184 1 O pz 3 -0.241061 1 O px Vector 8 Occ=0.000000D+00 E= 9.119249D-01 - MO Center= -1.0D+00, -2.5D-14, -6.1D-01, r^2= 1.2D+00 + MO Center= -1.0D+00, 8.2D-15, -6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.245233 2 H s 16 -1.150030 2 H s - 6 -0.671325 1 O s 9 0.246796 1 O pz - 2 0.246305 1 O s 12 -0.220167 1 O dxz + 6 -0.671325 1 O s 2 0.246305 1 O s + 9 0.246796 1 O pz 12 -0.220167 1 O dxz 5 -0.216521 1 O pz 3 -0.168146 1 O px Vector 9 Occ=0.000000D+00 E= 1.114135D+00 - MO Center= -2.9D-01, -1.9D-12, 5.1D-01, r^2= 1.2D+00 + MO Center= -2.9D-01, 3.7D-13, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.171312 1 O s 9 0.852026 1 O pz @@ -81831,13 +82711,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.295661 1 O dzz 10 -0.256600 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167426D+00 - MO Center= 2.3D-02, 5.9D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.3D-02, 6.5D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040027 1 O py 4 -0.957815 1 O py Vector 11 Occ=0.000000D+00 E= 1.257728D+00 - MO Center= 3.4D-01, 5.0D-13, 2.7D-01, r^2= 9.9D-01 + MO Center= 3.4D-01, -1.2D-13, 2.7D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.440473 1 O s 7 1.247533 1 O px @@ -81847,7 +82727,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.251601 2 H s 10 -0.200436 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.434187D+00 - MO Center= -1.2D-01, 1.6D-13, -2.8D-01, r^2= 1.1D+00 + MO Center= -1.2D-01, 7.0D-14, -2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.720027 1 O s 2 -1.021409 1 O s @@ -81857,7 +82737,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.369022 1 O pz 15 -0.312766 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.502268D+00 - MO Center= 5.7D-01, 9.6D-14, -2.6D-01, r^2= 9.6D-01 + MO Center= 5.7D-01, -6.6D-14, -2.6D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.358066 1 O s 19 -1.576994 3 H s @@ -81867,14 +82747,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.378118 1 O dyy 12 -0.310160 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.027524D+00 - MO Center= 1.1D-02, -2.1D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.1D-02, 1.2D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.996886 1 O dzz 10 -0.623950 1 O dxx 13 -0.326223 1 O dyy 6 -0.188567 1 O s Vector 15 Occ=0.000000D+00 E= 2.030387D+00 - MO Center= 9.2D-03, -2.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 9.2D-03, -3.1D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.513987 1 O dxy 14 -0.839671 1 O dyz @@ -81886,9 +82766,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.665821525732 0.000000000000 -1.745816575366 - 0.000000000000 7.848675824307 0.000000000000 - -1.745816575366 0.000000000000 5.182854298575 + 2.665821525648 0.000000000000 -1.745816575275 + 0.000000000000 7.848675824750 0.000000000000 + -1.745816575275 0.000000000000 5.182854299102 Mulliken analysis of the total density -------------------------------------- @@ -81904,7 +82784,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.135897 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -81914,7 +82794,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.549229 0.000000 1.649530 2 0 2 0 -5.452160 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.393730 0.000000 2.398906 NWChem Property Module @@ -81937,7 +82817,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.8874897106 A.U. Dipole moment 2.2557908878 Debye(s) - DMX -0.3454190481 DMXEFC 0.0000000000 + DMX -0.3454190480 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.2291877917 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -81959,8 +82839,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -81974,7 +82854,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 46.2s + Forming initial guess at 88.8s Loading old vectors from job with title : @@ -81982,7 +82862,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 46.2s + Starting SCF solution at 88.8s @@ -81997,55 +82877,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9023670421 1.14D-01 3.88D-02 43.4 - 2 -75.9032039136 7.96D-03 2.99D-03 43.4 - 3 -75.9032119407 5.86D-05 2.09D-05 43.4 - 4 -75.9032119411 7.20D-08 2.52D-08 43.5 + 1 -75.9023670422 1.14D-01 3.88D-02 88.2 + 2 -75.9032039136 7.96D-03 2.99D-03 88.3 + 3 -75.9032119408 5.86D-05 2.09D-05 88.4 + 4 -75.9032119411 7.20D-08 2.52D-08 88.5 Final RHF results ------------------ - Total SCF energy = -75.903211941078 - One-electron energy = -122.015874040050 - Two-electron energy = 37.383003368710 - Nuclear repulsion energy = 8.729658730262 + Total SCF energy = -75.903211941084 + One-electron energy = -122.015874040334 + Two-electron energy = 37.383003368853 + Nuclear repulsion energy = 8.729658730397 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5723 - 2 -1.3454 - 3 -0.6814 - 4 -0.5270 - 5 -0.4988 - 6 0.1287 - 7 0.2964 - 8 0.9105 - 9 1.1177 - 10 1.1676 - 11 1.2389 - 12 1.4188 - 13 1.4648 - 14 2.0331 - 15 2.0362 + 1 -20.5723 + 2 -1.3454 + 3 -0.6814 + 4 -0.5270 + 5 -0.4988 + 6 0.1287 + 7 0.2964 + 8 0.9105 + 9 1.1177 + 10 1.1676 + 11 1.2389 + 12 1.4188 + 13 1.4648 + 14 2.0331 + 15 2.0362 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.345409D+00 - MO Center= 1.6D-01, -1.0D-13, -4.2D-02, r^2= 4.7D-01 + MO Center= 1.6D-01, 1.5D-13, -4.2D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477476 1 O s 6 0.426713 1 O s 1 -0.210798 1 O s 18 0.197040 3 H s Vector 3 Occ=2.000000D+00 E=-6.814471D-01 - MO Center= -9.1D-02, -1.2D-13, 3.9D-02, r^2= 7.4D-01 + MO Center= -9.1D-02, 6.9D-14, 3.9D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.453322 1 O px 6 -0.296806 1 O s @@ -82053,7 +82933,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.261614 3 H s Vector 4 Occ=2.000000D+00 E=-5.269990D-01 - MO Center= -2.0D-01, -8.1D-14, -2.3D-02, r^2= 9.8D-01 + MO Center= -2.0D-01, -1.4D-13, -2.3D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.475128 1 O pz 9 0.370345 1 O pz @@ -82062,13 +82942,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.156710 1 O px Vector 5 Occ=2.000000D+00 E=-4.987580D-01 - MO Center= 3.4D-02, 1.2D-12, 1.1D-01, r^2= 5.9D-01 + MO Center= 3.4D-02, -5.9D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647130 1 O py 8 0.503301 1 O py Vector 6 Occ=0.000000D+00 E= 1.286840D-01 - MO Center= -7.8D-01, -6.3D-15, -5.7D-01, r^2= 1.8D+00 + MO Center= -7.8D-01, 4.5D-14, -5.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.021972 2 H s 6 -0.775985 1 O s @@ -82077,7 +82957,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.242335 1 O pz 16 0.187969 2 H s Vector 7 Occ=0.000000D+00 E= 2.963783D-01 - MO Center= 8.9D-01, 6.1D-14, -6.3D-01, r^2= 1.9D+00 + MO Center= 8.9D-01, 2.6D-14, -6.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.977443 3 H s 6 -1.243323 1 O s @@ -82085,7 +82965,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.283307 1 O pz 3 -0.247023 1 O px Vector 8 Occ=0.000000D+00 E= 9.104908D-01 - MO Center= -1.1D+00, -2.4D-14, -6.6D-01, r^2= 1.2D+00 + MO Center= -1.1D+00, 7.8D-15, -6.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.271285 2 H s 16 -1.156635 2 H s @@ -82094,23 +82974,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.212771 1 O pz 3 -0.169927 1 O px Vector 9 Occ=0.000000D+00 E= 1.117694D+00 - MO Center= -2.7D-01, -2.2D-12, 5.1D-01, r^2= 1.2D+00 + MO Center= -2.7D-01, 4.5D-13, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.309817 1 O s 9 0.811222 1 O pz - 2 -0.809555 1 O s 7 -0.621667 1 O px + 6 1.309817 1 O s 2 -0.809555 1 O s + 9 0.811222 1 O pz 7 -0.621667 1 O px 5 -0.560187 1 O pz 18 0.556543 3 H s 13 -0.312086 1 O dyy 15 -0.303837 1 O dzz 17 -0.288267 2 H s 10 -0.262864 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167640D+00 - MO Center= 2.3D-02, 6.0D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.3D-02, 3.2D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040213 1 O py 4 -0.957579 1 O py Vector 11 Occ=0.000000D+00 E= 1.238918D+00 - MO Center= 3.7D-01, 7.6D-13, 2.3D-01, r^2= 9.4D-01 + MO Center= 3.7D-01, -1.6D-13, 2.3D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.348928 1 O s 7 1.089282 1 O px @@ -82120,7 +83000,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.216732 1 O dxx 17 0.166134 2 H s Vector 12 Occ=0.000000D+00 E= 1.418765D+00 - MO Center= -1.2D-01, 7.6D-14, -1.9D-01, r^2= 1.0D+00 + MO Center= -1.2D-01, 8.6D-14, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.762827 1 O s 9 -0.788320 1 O pz @@ -82130,7 +83010,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.314354 2 H s 5 0.297869 1 O pz Vector 13 Occ=0.000000D+00 E= 1.464822D+00 - MO Center= 5.5D-01, 1.7D-13, -3.3D-01, r^2= 1.2D+00 + MO Center= 5.5D-01, -8.2D-14, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.953132 1 O s 19 -1.658521 3 H s @@ -82140,14 +83020,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.354049 1 O dxx 15 -0.331223 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.033125D+00 - MO Center= 1.0D-02, -2.1D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.0D-02, 1.2D-13, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.994122 1 O dzz 10 -0.633679 1 O dxx 13 -0.316013 1 O dyy 6 -0.174430 1 O s Vector 15 Occ=0.000000D+00 E= 2.036195D+00 - MO Center= 9.2D-03, -2.6D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 9.2D-03, -3.0D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.509069 1 O dxy 14 -0.848594 1 O dyz @@ -82155,13 +83035,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.839132760930 0.000000000000 -1.804815286206 - 0.000000000000 8.355744333997 0.000000000000 - -1.804815286206 0.000000000000 5.516611573067 + 2.839132760457 0.000000000000 -1.804815286005 + 0.000000000000 8.355744333609 0.000000000000 + -1.804815286005 0.000000000000 5.516611573152 Mulliken analysis of the total density -------------------------------------- @@ -82177,7 +83057,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.118862 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -82187,7 +83067,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.553209 0.000000 1.706438 2 0 2 0 -5.503394 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.397568 0.000000 2.554568 NWChem Property Module @@ -82200,7 +83080,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8915193395 A.U. DMX -0.1188619119 DMXEFC 0.0000000000 @@ -82209,12 +83089,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8915193395 A.U. - Dipole moment 2.2660332602 Debye(s) + Dipole moment 2.2660332601 Debye(s) DMX -0.3021191283 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2458029229 DMZEFC 0.0000000000 + DMZ -2.2458029228 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2660332602 DEBYE(S) + Total dipole 2.2660332601 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -82232,8 +83112,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -82247,7 +83127,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 46.4s + Forming initial guess at 89.1s Loading old vectors from job with title : @@ -82255,7 +83135,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 46.4s + Starting SCF solution at 89.1s @@ -82270,55 +83150,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9081842133 1.07D-01 3.59D-02 43.5 - 2 -75.9089484867 7.79D-03 2.55D-03 43.5 - 3 -75.9089564694 1.44D-05 4.47D-06 43.6 - 4 -75.9089564694 5.17D-08 2.01D-08 43.6 + 1 -75.9081842133 1.07D-01 3.59D-02 88.5 + 2 -75.9089484867 7.79D-03 2.55D-03 88.6 + 3 -75.9089564694 1.44D-05 4.47D-06 88.7 + 4 -75.9089564694 5.17D-08 2.01D-08 88.8 Final RHF results ------------------ - Total SCF energy = -75.908956469434 - One-electron energy = -121.475866736168 - Two-electron energy = 37.145350733506 - Nuclear repulsion energy = 8.421559533228 + Total SCF energy = -75.908956469443 + One-electron energy = -121.475866735977 + Two-electron energy = 37.145350733444 + Nuclear repulsion energy = 8.421559533090 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5785 - 2 -1.3284 - 3 -0.6692 - 4 -0.5191 - 5 -0.4973 - 6 0.1190 - 7 0.2898 - 8 0.9106 - 9 1.1196 - 10 1.1676 - 11 1.2145 - 12 1.3985 - 13 1.4427 - 14 2.0387 - 15 2.0421 + 1 -20.5785 + 2 -1.3284 + 3 -0.6692 + 4 -0.5191 + 5 -0.4973 + 6 0.1190 + 7 0.2898 + 8 0.9106 + 9 1.1196 + 10 1.1676 + 11 1.2145 + 12 1.3985 + 13 1.4427 + 14 2.0387 + 15 2.0421 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.328379D+00 - MO Center= 1.6D-01, -1.0D-13, -3.2D-02, r^2= 4.8D-01 + MO Center= 1.6D-01, 1.5D-13, -3.2D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479859 1 O s 6 0.441946 1 O s 1 -0.211650 1 O s 18 0.184852 3 H s Vector 3 Occ=2.000000D+00 E=-6.692000D-01 - MO Center= -6.3D-02, -1.2D-13, 3.8D-02, r^2= 7.6D-01 + MO Center= -6.3D-02, 6.4D-14, 3.8D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.446424 1 O px 6 -0.290992 1 O s @@ -82326,7 +83206,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.261968 3 H s Vector 4 Occ=2.000000D+00 E=-5.191393D-01 - MO Center= -2.2D-01, -1.1D-13, -4.7D-02, r^2= 1.0D+00 + MO Center= -2.2D-01, -1.5D-13, -4.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.464902 1 O pz 9 0.365706 1 O pz @@ -82335,13 +83215,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.163214 1 O px Vector 5 Occ=2.000000D+00 E=-4.973461D-01 - MO Center= 3.4D-02, 1.3D-12, 1.1D-01, r^2= 5.9D-01 + MO Center= 3.4D-02, -5.7D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647849 1 O py 8 0.502588 1 O py Vector 6 Occ=0.000000D+00 E= 1.190387D-01 - MO Center= -7.8D-01, -8.2D-15, -5.7D-01, r^2= 1.8D+00 + MO Center= -7.8D-01, 3.9D-14, -5.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.989915 2 H s 6 -0.720216 1 O s @@ -82350,7 +83230,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.250040 1 O pz 16 0.195173 2 H s Vector 7 Occ=0.000000D+00 E= 2.897527D-01 - MO Center= 9.0D-01, 6.0D-14, -6.3D-01, r^2= 1.9D+00 + MO Center= 9.0D-01, 2.1D-14, -6.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.901637 3 H s 6 -1.181856 1 O s @@ -82358,7 +83238,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.293423 1 O pz 3 -0.253560 1 O px Vector 8 Occ=0.000000D+00 E= 9.105693D-01 - MO Center= -1.1D+00, -2.3D-14, -7.0D-01, r^2= 1.2D+00 + MO Center= -1.1D+00, 7.3D-15, -7.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.291434 2 H s 16 -1.163475 2 H s @@ -82367,7 +83247,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.210460 1 O dxz 3 -0.170525 1 O px Vector 9 Occ=0.000000D+00 E= 1.119559D+00 - MO Center= -2.4D-01, -2.4D-12, 5.0D-01, r^2= 1.2D+00 + MO Center= -2.4D-01, 5.3D-13, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.424417 1 O s 2 -0.847848 1 O s @@ -82377,13 +83257,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.265368 1 O dxx 17 -0.254104 2 H s Vector 10 Occ=0.000000D+00 E= 1.167628D+00 - MO Center= 2.4D-02, 1.4D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.4D-02, 8.1D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040544 1 O py 4 -0.957145 1 O py Vector 11 Occ=0.000000D+00 E= 1.214544D+00 - MO Center= 4.1D-01, 1.4D-12, 1.7D-01, r^2= 9.0D-01 + MO Center= 4.1D-01, -2.8D-13, 1.7D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.238718 1 O s 18 -1.005675 3 H s @@ -82392,7 +83272,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.230640 1 O dxx 3 -0.154034 1 O px Vector 12 Occ=0.000000D+00 E= 1.398472D+00 - MO Center= -4.5D-03, -8.9D-15, -6.9D-02, r^2= 1.1D+00 + MO Center= -4.5D-03, 7.3D-14, -6.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.948997 1 O px 3 -0.906959 1 O px @@ -82402,7 +83282,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.288208 1 O dxx 2 0.238084 1 O s Vector 13 Occ=0.000000D+00 E= 1.442667D+00 - MO Center= 3.9D-01, 2.6D-13, -3.8D-01, r^2= 1.3D+00 + MO Center= 3.9D-01, -7.5D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.232883 1 O s 19 -1.538721 3 H s @@ -82412,14 +83292,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.374889 1 O dzz 13 -0.339957 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.038711D+00 - MO Center= 9.8D-03, -2.0D-13, 1.7D-01, r^2= 6.2D-01 + MO Center= 9.8D-03, 1.1D-13, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.990719 1 O dzz 10 -0.644028 1 O dxx 13 -0.305356 1 O dyy 6 -0.159531 1 O s Vector 15 Occ=0.000000D+00 E= 2.042143D+00 - MO Center= 9.3D-03, -2.7D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 9.3D-03, -3.1D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.505262 1 O dxy 14 -0.855424 1 O dyz @@ -82431,9 +83311,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.018229838615 0.000000000000 -1.863813995560 - 0.000000000000 8.879639826677 0.000000000000 - -1.863813995560 0.000000000000 5.861409988062 + 3.018229838192 0.000000000000 -1.863813995399 + 0.000000000000 8.879639826763 0.000000000000 + -1.863813995399 0.000000000000 5.861409988570 Mulliken analysis of the total density -------------------------------------- @@ -82449,7 +83329,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.101654 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -82459,7 +83339,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.554154 0.000000 1.763346 2 0 2 0 -5.552744 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.399115 0.000000 2.715651 NWChem Property Module @@ -82474,19 +83354,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8944716636 A.U. + Dipole moment 0.8944716635 A.U. DMX -0.1016541177 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8886765425 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8944716636 A.U. + Total dipole 0.8944716635 A.U. - Dipole moment 2.2735373762 Debye(s) + Dipole moment 2.2735373761 Debye(s) DMX -0.2583809476 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2588075365 DMZEFC 0.0000000000 + DMZ -2.2588075364 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2735373762 DEBYE(S) + Total dipole 2.2735373761 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -82504,8 +83384,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -82519,7 +83399,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 46.5s + Forming initial guess at 89.4s Loading old vectors from job with title : @@ -82527,7 +83407,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 46.5s + Starting SCF solution at 89.4s @@ -82542,55 +83422,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9085840618 1.00D-01 3.73D-02 43.7 - 2 -75.9092816802 7.61D-03 2.55D-03 43.7 - 3 -75.9092895824 1.68D-05 6.70D-06 43.7 - 4 -75.9092895824 5.97D-08 2.08D-08 43.8 + 1 -75.9085840618 1.00D-01 3.73D-02 88.8 + 2 -75.9092816802 7.61D-03 2.55D-03 88.9 + 3 -75.9092895824 1.68D-05 6.70D-06 89.0 + 4 -75.9092895824 5.97D-08 2.08D-08 89.1 Final RHF results ------------------ - Total SCF energy = -75.909289582432 - One-electron energy = -120.964030678337 - Two-electron energy = 36.919362687021 - Nuclear repulsion energy = 8.135378408884 + Total SCF energy = -75.909289582435 + One-electron energy = -120.964030677719 + Two-electron energy = 36.919362686774 + Nuclear repulsion energy = 8.135378408511 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5847 - 2 -1.3129 - 3 -0.6574 - 4 -0.5114 - 5 -0.4963 - 6 0.1095 - 7 0.2824 - 8 0.9120 - 9 1.1192 - 10 1.1674 - 11 1.1859 - 12 1.3796 - 13 1.4292 - 14 2.0442 - 15 2.0481 + 1 -20.5847 + 2 -1.3129 + 3 -0.6574 + 4 -0.5114 + 5 -0.4963 + 6 0.1095 + 7 0.2824 + 8 0.9120 + 9 1.1192 + 10 1.1674 + 11 1.1859 + 12 1.3796 + 13 1.4292 + 14 2.0442 + 15 2.0481 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.312890D+00 - MO Center= 1.5D-01, -9.6D-14, -2.1D-02, r^2= 4.8D-01 + MO Center= 1.5D-01, 1.5D-13, -2.1D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482374 1 O s 6 0.455512 1 O s 1 -0.212635 1 O s 18 0.173306 3 H s Vector 3 Occ=2.000000D+00 E=-6.574121D-01 - MO Center= -3.4D-02, -1.1D-13, 3.6D-02, r^2= 7.8D-01 + MO Center= -3.4D-02, 5.8D-14, 3.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.439668 1 O px 5 -0.288164 1 O pz @@ -82607,13 +83487,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.169393 1 O px Vector 5 Occ=2.000000D+00 E=-4.962532D-01 - MO Center= 3.3D-02, 1.4D-12, 1.1D-01, r^2= 5.9D-01 + MO Center= 3.3D-02, -5.5D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648791 1 O py 8 0.501627 1 O py Vector 6 Occ=0.000000D+00 E= 1.095442D-01 - MO Center= -7.8D-01, -1.0D-14, -5.6D-01, r^2= 1.8D+00 + MO Center= -7.8D-01, 3.2D-14, -5.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.959235 2 H s 6 -0.668554 1 O s @@ -82622,7 +83502,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.251593 1 O px 16 0.201661 2 H s Vector 7 Occ=0.000000D+00 E= 2.824207D-01 - MO Center= 9.1D-01, 5.7D-14, -6.3D-01, r^2= 1.9D+00 + MO Center= 9.1D-01, 1.7D-14, -6.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.827795 3 H s 6 -1.120513 1 O s @@ -82630,7 +83510,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.301665 1 O pz 3 -0.260550 1 O px Vector 8 Occ=0.000000D+00 E= 9.120058D-01 - MO Center= -1.2D+00, -2.2D-14, -7.3D-01, r^2= 1.2D+00 + MO Center= -1.2D+00, 6.8D-15, -7.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.306537 2 H s 16 -1.170702 2 H s @@ -82640,7 +83520,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.164641 1 O px Vector 9 Occ=0.000000D+00 E= 1.119177D+00 - MO Center= -1.9D-01, -2.3D-12, 4.4D-01, r^2= 1.3D+00 + MO Center= -1.9D-01, 5.4D-13, 4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.484923 1 O s 2 -0.869940 1 O s @@ -82650,13 +83530,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.308483 1 O dzz 10 -0.257088 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.167438D+00 - MO Center= 2.4D-02, -3.2D-12, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.4D-02, 6.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040998 1 O py 4 -0.956544 1 O py Vector 11 Occ=0.000000D+00 E= 1.185948D+00 - MO Center= 4.4D-01, 4.6D-12, 1.4D-01, r^2= 9.0D-01 + MO Center= 4.4D-01, -8.4D-13, 1.4D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.194442 1 O s 18 -1.011656 3 H s @@ -82665,7 +83545,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.250418 1 O dxx 15 -0.165094 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.379600D+00 - MO Center= 7.0D-02, -3.8D-14, 1.9D-02, r^2= 1.2D+00 + MO Center= 7.0D-02, 5.2D-14, 1.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.154655 1 O px 3 -0.969964 1 O px @@ -82675,24 +83555,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.154845 1 O pz Vector 13 Occ=0.000000D+00 E= 1.429248D+00 - MO Center= 2.7D-01, 3.0D-13, -4.0D-01, r^2= 1.3D+00 + MO Center= 2.7D-01, -6.4D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.154344 1 O s 19 -1.356757 3 H s 2 -1.330879 1 O s 9 -1.081095 1 O pz - 7 0.613328 1 O px 5 0.611933 1 O pz + 5 0.611933 1 O pz 7 0.613328 1 O px 10 -0.512957 1 O dxx 15 -0.377574 1 O dzz 16 -0.341772 2 H s 13 -0.307489 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.044172D+00 - MO Center= 9.4D-03, -1.9D-13, 1.7D-01, r^2= 6.2D-01 + MO Center= 9.4D-03, 1.0D-13, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.986644 1 O dzz 10 -0.655161 1 O dxx 13 -0.293821 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.048093D+00 - MO Center= 9.5D-03, -2.8D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 9.5D-03, -3.1D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.502343 1 O dxy 14 -0.860625 1 O dyz @@ -82704,9 +83584,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.203112758786 0.000000000000 -1.922812703427 - 0.000000000000 9.420362302347 0.000000000000 - -1.922812703427 0.000000000000 6.217249543561 + 3.203112758417 0.000000000000 -1.922812703306 + 0.000000000000 9.420362302937 0.000000000000 + -1.922812703306 0.000000000000 6.217249544519 Mulliken analysis of the total density -------------------------------------- @@ -82722,7 +83602,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.084487 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -82732,7 +83612,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.552200 0.000000 1.820254 2 0 2 0 -5.600270 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.398585 0.000000 2.882157 NWChem Property Module @@ -82747,19 +83627,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8964100743 A.U. + Dipole moment 0.8964100742 A.U. DMX -0.0844874031 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8924196882 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8964100743 A.U. + Total dipole 0.8964100742 A.U. - Dipole moment 2.2784643620 Debye(s) + Dipole moment 2.2784643618 Debye(s) DMX -0.2147471816 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2683217357 DMZEFC 0.0000000000 + DMZ -2.2683217356 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2784643620 DEBYE(S) + Total dipole 2.2784643618 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -82777,8 +83657,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -82792,7 +83672,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 46.7s + Forming initial guess at 89.7s Loading old vectors from job with title : @@ -82800,7 +83680,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 46.7s + Starting SCF solution at 89.7s @@ -82815,55 +83695,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9047410934 9.40D-02 3.61D-02 43.8 - 2 -75.9053778413 7.42D-03 2.64D-03 43.8 - 3 -75.9053856544 1.70D-05 7.83D-06 43.9 - 4 -75.9053856544 8.15D-08 2.78D-08 43.9 + 1 -75.9047410934 9.40D-02 3.61D-02 89.1 + 2 -75.9053778413 7.42D-03 2.64D-03 89.2 + 3 -75.9053856544 1.70D-05 7.83D-06 89.3 + 4 -75.9053856544 8.15D-08 2.78D-08 89.4 Final RHF results ------------------ - Total SCF energy = -75.905385654423 - One-electron energy = -120.478362650876 - Two-electron energy = 36.704192912015 - Nuclear repulsion energy = 7.868784084438 + Total SCF energy = -75.905385654428 + One-electron energy = -120.478362651084 + Two-electron energy = 36.704192912137 + Nuclear repulsion energy = 7.868784084518 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5908 - 2 -1.2989 - 3 -0.6460 - 4 -0.5038 - 5 -0.4955 - 6 0.1002 - 7 0.2744 - 8 0.9146 - 9 1.1146 - 10 1.1575 - 11 1.1671 - 12 1.3657 - 13 1.4189 - 14 2.0494 - 15 2.0539 + 1 -20.5908 + 2 -1.2989 + 3 -0.6460 + 4 -0.5038 + 5 -0.4955 + 6 0.1002 + 7 0.2744 + 8 0.9146 + 9 1.1146 + 10 1.1575 + 11 1.1671 + 12 1.3657 + 13 1.4189 + 14 2.0494 + 15 2.0539 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.298879D+00 - MO Center= 1.4D-01, -1.1D-13, -1.1D-02, r^2= 4.9D-01 + MO Center= 1.4D-01, 1.5D-13, -1.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.485021 1 O s 6 0.467532 1 O s 1 -0.213713 1 O s 18 0.162346 3 H s Vector 3 Occ=2.000000D+00 E=-6.460461D-01 - MO Center= -5.6D-03, -1.1D-13, 3.2D-02, r^2= 8.0D-01 + MO Center= -5.6D-03, 5.4D-14, 3.2D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.433083 1 O px 5 -0.294836 1 O pz @@ -82871,7 +83751,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.262478 3 H s 9 -0.170020 1 O pz Vector 4 Occ=2.000000D+00 E=-5.038285D-01 - MO Center= -2.7D-01, -3.2D-13, -9.1D-02, r^2= 1.1D+00 + MO Center= -2.7D-01, -2.3D-13, -9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.445492 1 O pz 9 0.355611 1 O pz @@ -82880,13 +83760,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.172216 1 O s Vector 5 Occ=2.000000D+00 E=-4.954586D-01 - MO Center= 3.3D-02, 1.5D-12, 1.1D-01, r^2= 5.9D-01 + MO Center= 3.3D-02, -4.7D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649919 1 O py 8 0.500459 1 O py Vector 6 Occ=0.000000D+00 E= 1.002320D-01 - MO Center= -7.9D-01, -1.5D-14, -5.6D-01, r^2= 1.8D+00 + MO Center= -7.9D-01, 2.7D-14, -5.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.930058 2 H s 6 -0.620670 1 O s @@ -82895,7 +83775,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.252426 1 O px 16 0.207484 2 H s Vector 7 Occ=0.000000D+00 E= 2.743790D-01 - MO Center= 9.1D-01, 5.7D-14, -6.3D-01, r^2= 1.9D+00 + MO Center= 9.1D-01, 1.3D-14, -6.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.755819 3 H s 6 -1.059697 1 O s @@ -82903,7 +83783,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.308154 1 O pz 3 -0.267856 1 O px Vector 8 Occ=0.000000D+00 E= 9.146302D-01 - MO Center= -1.2D+00, -2.3D-14, -7.6D-01, r^2= 1.2D+00 + MO Center= -1.2D+00, 6.2D-15, -7.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.317135 2 H s 16 -1.178324 2 H s @@ -82913,7 +83793,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.167928 1 O px Vector 9 Occ=0.000000D+00 E= 1.114622D+00 - MO Center= -5.8D-02, -1.5D-12, 2.8D-01, r^2= 1.5D+00 + MO Center= -5.8D-02, 3.9D-13, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.378912 1 O s 18 0.849640 3 H s @@ -82923,23 +83803,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.278693 1 O dzz 10 -0.212372 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.157499D+00 - MO Center= 4.0D-01, -1.4D-11, 2.2D-01, r^2= 9.7D-01 + MO Center= 4.0D-01, 2.7D-12, 2.2D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.374901 1 O s 18 -0.882524 3 H s 5 -0.641738 1 O pz 2 -0.539677 1 O s 7 0.384597 1 O px 10 -0.296726 1 O dxx - 12 0.259589 1 O dxz 9 0.258450 1 O pz + 9 0.258450 1 O pz 12 0.259589 1 O dxz 15 -0.225444 1 O dzz 19 0.159658 3 H s Vector 11 Occ=0.000000D+00 E= 1.167110D+00 - MO Center= 2.5D-02, 1.4D-11, 1.3D-01, r^2= 1.1D+00 + MO Center= 2.5D-02, -2.8D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041557 1 O py 4 -0.955804 1 O py Vector 12 Occ=0.000000D+00 E= 1.365651D+00 - MO Center= 7.9D-02, -3.8D-14, 8.3D-02, r^2= 1.2D+00 + MO Center= 7.9D-02, 3.5D-14, 8.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.246434 1 O px 3 -0.983243 1 O px @@ -82949,7 +83829,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.156217 1 O pz Vector 13 Occ=0.000000D+00 E= 1.418881D+00 - MO Center= 2.0D-01, 3.0D-13, -4.0D-01, r^2= 1.3D+00 + MO Center= 2.0D-01, -5.8D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.996541 1 O s 2 -1.276870 1 O s @@ -82959,14 +83839,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.355838 2 H s 13 -0.284838 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.049424D+00 - MO Center= 9.0D-03, -1.9D-13, 1.7D-01, r^2= 6.2D-01 + MO Center= 9.0D-03, 9.7D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.981847 1 O dzz 10 -0.667153 1 O dxx 13 -0.281086 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.053928D+00 - MO Center= 9.8D-03, -2.9D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 9.8D-03, -3.1D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.500132 1 O dxy 14 -0.864552 1 O dyz @@ -82978,9 +83858,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 3.393781521443 0.000000000000 -1.981811409807 - 0.000000000000 9.977911761007 0.000000000000 - -1.981811409807 0.000000000000 6.584130239564 + 3.393781520638 0.000000000000 -1.981811409575 + 0.000000000000 9.977911760686 0.000000000000 + -1.981811409575 0.000000000000 6.584130240048 Mulliken analysis of the total density -------------------------------------- @@ -82996,7 +83876,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.067560 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -83006,7 +83886,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.547527 0.000000 1.877162 2 0 2 0 -5.646033 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.396166 0.000000 3.054086 NWChem Property Module @@ -83021,19 +83901,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8974162783 A.U. + Dipole moment 0.8974162782 A.U. DMX -0.0675599265 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8948696178 DMZEFC 0.0000000000 + DMZ -0.8948696177 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8974162783 A.U. + Total dipole 0.8974162782 A.U. - Dipole moment 2.2810218968 Debye(s) + Dipole moment 2.2810218967 Debye(s) DMX -0.1717215025 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2745488826 DMZEFC 0.0000000000 + DMZ -2.2745488825 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2810218968 DEBYE(S) + Total dipole 2.2810218967 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -83051,8 +83931,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -83066,7 +83946,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 46.8s + Forming initial guess at 90.0s Loading old vectors from job with title : @@ -83074,7 +83954,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 46.8s + Starting SCF solution at 90.0s @@ -83089,55 +83969,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8975913510 8.83D-02 3.35D-02 43.9 - 2 -75.8981727305 7.22D-03 2.71D-03 44.0 - 3 -75.8981803940 1.75D-05 8.34D-06 44.0 - 4 -75.8981803940 3.34D-08 1.35D-08 44.1 + 1 -75.8975913510 8.83D-02 3.35D-02 89.4 + 2 -75.8981727305 7.22D-03 2.71D-03 89.5 + 3 -75.8981803940 1.75D-05 8.34D-06 89.6 + 4 -75.8981803940 3.34D-08 1.35D-08 89.7 Final RHF results ------------------ - Total SCF energy = -75.898180394029 - One-electron energy = -120.017032141061 - Two-electron energy = 36.499079930618 - Nuclear repulsion energy = 7.619771816414 + Total SCF energy = -75.898180394028 + One-electron energy = -120.017032140867 + Two-electron energy = 36.499079930565 + Nuclear repulsion energy = 7.619771816274 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5967 - 2 -1.2863 - 3 -0.6351 - 4 -0.4964 - 5 -0.4949 - 6 0.0911 - 7 0.2656 - 8 0.9183 - 9 1.1000 - 10 1.1378 - 11 1.1667 - 12 1.3559 - 13 1.4097 - 14 2.0544 - 15 2.0596 + 1 -20.5967 + 2 -1.2863 + 3 -0.6351 + 4 -0.4964 + 5 -0.4949 + 6 0.0911 + 7 0.2656 + 8 0.9183 + 9 1.1000 + 10 1.1378 + 11 1.1667 + 12 1.3559 + 13 1.4097 + 14 2.0544 + 15 2.0596 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.286273D+00 - MO Center= 1.4D-01, -1.2D-13, 5.6D-04, r^2= 5.0D-01 + MO Center= 1.4D-01, 1.5D-13, 5.6D-04, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.487786 1 O s 6 0.478127 1 O s 1 -0.214846 1 O s 18 0.151932 3 H s Vector 3 Occ=2.000000D+00 E=-6.350678D-01 - MO Center= 2.3D-02, -1.1D-13, 2.7D-02, r^2= 8.2D-01 + MO Center= 2.3D-02, 5.0D-14, 2.7D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.426694 1 O px 5 -0.300532 1 O pz @@ -83145,7 +84025,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.262473 3 H s 9 -0.179097 1 O pz Vector 4 Occ=2.000000D+00 E=-4.964256D-01 - MO Center= -3.0D-01, -1.8D-12, -1.1D-01, r^2= 1.1D+00 + MO Center= -3.0D-01, -8.7D-13, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.436440 1 O pz 9 0.350406 1 O pz @@ -83154,13 +84034,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.162108 1 O s Vector 5 Occ=2.000000D+00 E=-4.949392D-01 - MO Center= 3.2D-02, 3.1D-12, 1.2D-01, r^2= 5.9D-01 + MO Center= 3.2D-02, 1.9D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651197 1 O py 8 0.499122 1 O py Vector 6 Occ=0.000000D+00 E= 9.112521D-02 - MO Center= -7.9D-01, -2.1D-14, -5.5D-01, r^2= 1.8D+00 + MO Center= -7.9D-01, 2.1D-14, -5.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.902454 2 H s 6 -0.576261 1 O s @@ -83169,7 +84049,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.252910 1 O px 16 0.212698 2 H s Vector 7 Occ=0.000000D+00 E= 2.656436D-01 - MO Center= 9.2D-01, 5.2D-14, -6.2D-01, r^2= 1.8D+00 + MO Center= 9.2D-01, 7.9D-15, -6.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.685671 3 H s 6 -0.999776 1 O s @@ -83177,7 +84057,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.313005 1 O pz 3 -0.275337 1 O px Vector 8 Occ=0.000000D+00 E= 9.182509D-01 - MO Center= -1.2D+00, -2.5D-14, -8.0D-01, r^2= 1.2D+00 + MO Center= -1.2D+00, 5.4D-15, -8.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.323402 2 H s 16 -1.186157 2 H s @@ -83187,7 +84067,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.164099 1 O px Vector 9 Occ=0.000000D+00 E= 1.100007D+00 - MO Center= 2.7D-01, -1.4D-13, -6.0D-02, r^2= 1.4D+00 + MO Center= 2.7D-01, 6.0D-14, -6.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.121742 3 H s 6 0.895696 1 O s @@ -83197,23 +84077,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.176703 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.137772D+00 - MO Center= 1.4D-01, -7.4D-12, 4.8D-01, r^2= 1.1D+00 + MO Center= 1.4D-01, 1.6D-12, 4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.794983 1 O s 2 -0.835910 1 O s 5 -0.702317 1 O pz 18 -0.496320 3 H s 9 0.469377 1 O pz 10 -0.359695 1 O dxx 15 -0.322165 1 O dzz 13 -0.256644 1 O dyy - 17 -0.184276 2 H s 12 0.156263 1 O dxz + 17 -0.184276 2 H s 3 0.155740 1 O px Vector 11 Occ=0.000000D+00 E= 1.166679D+00 - MO Center= 2.5D-02, 6.5D-12, 1.3D-01, r^2= 1.1D+00 + MO Center= 2.5D-02, -1.3D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042202 1 O py 4 -0.954952 1 O py Vector 12 Occ=0.000000D+00 E= 1.355865D+00 - MO Center= 5.5D-02, -3.2D-14, 1.3D-01, r^2= 1.2D+00 + MO Center= 5.5D-02, 2.5D-14, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.273811 1 O px 3 -0.978428 1 O px @@ -83222,24 +84102,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.184205 1 O pz 5 -0.178051 1 O pz Vector 13 Occ=0.000000D+00 E= 1.409740D+00 - MO Center= 1.7D-01, 3.1D-13, -3.9D-01, r^2= 1.3D+00 + MO Center= 1.7D-01, -5.8D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.837365 1 O s 2 -1.222745 1 O s - 19 -1.113642 3 H s 9 -1.109143 1 O pz + 9 -1.109143 1 O pz 19 -1.113642 3 H s 5 0.652706 1 O pz 7 0.553720 1 O px 10 -0.499909 1 O dxx 15 -0.358309 1 O dzz 16 -0.350895 2 H s 13 -0.268807 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.054405D+00 - MO Center= 8.7D-03, -1.8D-13, 1.7D-01, r^2= 6.2D-01 + MO Center= 8.7D-03, 9.0D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.976265 1 O dzz 10 -0.680001 1 O dxx 13 -0.266926 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.059560D+00 - MO Center= 1.0D-02, -2.9D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.0D-02, -3.1D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.498484 1 O dxy 14 -0.867480 1 O dyz @@ -83247,13 +84127,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.590236126586 0.000000000000 -2.040810114700 - 0.000000000000 10.552288202656 0.000000000000 - -2.040810114700 0.000000000000 6.962052076071 + 3.590236125829 0.000000000000 -2.040810114508 + 0.000000000000 10.552288202857 0.000000000000 + -2.040810114508 0.000000000000 6.962052077029 Mulliken analysis of the total density -------------------------------------- @@ -83269,7 +84149,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.051053 0.000000 -0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -83292,21 +84172,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8975846412 A.U. DMX -0.0510531799 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8961315534 DMZEFC 0.0000000000 + DMZ -0.8961315533 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8975846412 A.U. - Dipole moment 2.2814498360 Debye(s) - DMX -0.1297652205 DMXEFC 0.0000000000 + Dipole moment 2.2814498358 Debye(s) + DMX -0.1297652206 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2777564272 DMZEFC 0.0000000000 + DMZ -2.2777564270 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2814498360 DEBYE(S) + Total dipole 2.2814498358 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -83324,8 +84204,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -83339,7 +84219,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 47.0s + Forming initial guess at 90.3s Loading old vectors from job with title : @@ -83347,7 +84227,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 47.0s + Starting SCF solution at 90.3s @@ -83362,57 +84242,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7053979535 1.34D+00 5.74D-01 44.1 - 2 -75.8418177739 4.07D-01 1.81D-01 44.1 - 3 -75.8615537437 1.95D-01 7.16D-02 44.1 - 4 -75.8642333292 1.51D-02 7.99D-03 44.2 - 5 -75.8642847328 1.37D-04 6.25D-05 44.2 - 6 -75.8642847354 4.58D-08 2.00D-08 44.2 + 1 -75.7053979537 1.34D+00 5.74D-01 89.7 + 2 -75.8418177740 4.07D-01 1.81D-01 89.8 + 3 -75.8615537438 1.95D-01 7.16D-02 89.8 + 4 -75.8642333293 1.51D-02 7.99D-03 89.9 + 5 -75.8642847328 1.37D-04 6.25D-05 89.9 + 6 -75.8642847355 4.58D-08 2.00D-08 90.1 Final RHF results ------------------ - Total SCF energy = -75.864284735417 - One-electron energy = -122.199116188157 - Two-electron energy = 37.386492753290 - Nuclear repulsion energy = 8.948338699450 + Total SCF energy = -75.864284735491 + One-electron energy = -122.199116185845 + Two-electron energy = 37.386492752271 + Nuclear repulsion energy = 8.948338698084 - Time for solution = 0.2s + Time for solution = 0.4s Final eigenvalues ----------------- 1 - 1 -20.5906 - 2 -1.3824 - 3 -0.6784 - 4 -0.5466 - 5 -0.5151 - 6 0.1102 - 7 0.3039 - 8 0.8734 - 9 1.0915 - 10 1.1556 - 11 1.2182 - 12 1.3548 - 13 1.4788 - 14 2.0206 - 15 2.0544 + 1 -20.5906 + 2 -1.3824 + 3 -0.6784 + 4 -0.5466 + 5 -0.5151 + 6 0.1102 + 7 0.3039 + 8 0.8734 + 9 1.0915 + 10 1.1556 + 11 1.2182 + 12 1.3548 + 13 1.4788 + 14 2.0206 + 15 2.0544 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.382415D+00 - MO Center= -7.5D-02, -2.5D-13, -1.1D-01, r^2= 4.7D-01 + MO Center= -7.5D-02, 2.1D-13, -1.1D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465057 1 O s 6 0.414043 1 O s 1 -0.205504 1 O s 16 0.204184 2 H s Vector 3 Occ=2.000000D+00 E=-6.783636D-01 - MO Center= 1.1D-02, -2.6D-15, 1.7D-01, r^2= 6.6D-01 + MO Center= 1.1D-02, 7.4D-14, 1.7D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.483507 1 O pz 6 0.423736 1 O s @@ -83420,20 +84300,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.212128 1 O s 3 0.198077 1 O px Vector 4 Occ=2.000000D+00 E=-5.465723D-01 - MO Center= 2.0D-01, 8.5D-15, -1.9D-01, r^2= 9.8D-01 + MO Center= 2.0D-01, -3.9D-14, -1.9D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489619 1 O px 7 0.351875 1 O px 19 0.305822 3 H s 18 0.253383 3 H s Vector 5 Occ=2.000000D+00 E=-5.150688D-01 - MO Center= -2.8D-02, 1.1D-12, 1.3D-01, r^2= 5.9D-01 + MO Center= -2.8D-02, -7.7D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650837 1 O py 8 0.498968 1 O py Vector 6 Occ=0.000000D+00 E= 1.101578D-01 - MO Center= 4.7D-01, -4.4D-14, -7.7D-01, r^2= 1.7D+00 + MO Center= 4.7D-01, 1.3D-13, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.962327 3 H s 6 -0.691961 1 O s @@ -83442,7 +84322,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.257994 1 O px 18 0.184866 3 H s Vector 7 Occ=0.000000D+00 E= 3.038730D-01 - MO Center= -4.9D-01, -4.4D-14, -8.8D-01, r^2= 2.0D+00 + MO Center= -4.9D-01, 8.0D-15, -8.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.301929 2 H s 6 -1.253831 1 O s @@ -83450,17 +84330,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.437513 1 O pz 3 0.240544 1 O px Vector 8 Occ=0.000000D+00 E= 8.733951D-01 - MO Center= 7.7D-01, 1.3D-14, -8.7D-01, r^2= 1.3D+00 + MO Center= 7.7D-01, -9.0D-15, -8.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.373688 3 H s 18 -1.106059 3 H s 6 -0.717812 1 O s 9 0.370359 1 O pz 5 -0.279220 1 O pz 2 0.270955 1 O s - 17 -0.254615 2 H s 16 0.219163 2 H s - 12 0.218561 1 O dxz + 17 -0.254615 2 H s 12 0.218561 1 O dxz + 16 0.219163 2 H s Vector 9 Occ=0.000000D+00 E= 1.091504D+00 - MO Center= 1.8D-01, -3.1D-12, 6.2D-01, r^2= 1.2D+00 + MO Center= 1.8D-01, 1.6D-12, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.876800 1 O s 2 -1.039973 1 O s @@ -83470,13 +84350,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.320355 2 H s 7 0.307370 1 O px Vector 10 Occ=0.000000D+00 E= 1.155621D+00 - MO Center= -2.4D-02, 1.4D-12, 1.5D-01, r^2= 1.1D+00 + MO Center= -2.4D-02, -1.0D-12, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041985 1 O py 4 -0.955128 1 O py Vector 11 Occ=0.000000D+00 E= 1.218237D+00 - MO Center= -3.5D-01, 9.6D-13, 4.1D-02, r^2= 9.1D-01 + MO Center= -3.5D-01, -3.2D-13, 4.1D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.238742 1 O s 16 -0.949606 2 H s @@ -83486,7 +84366,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.246982 2 H s 19 0.210555 3 H s Vector 12 Occ=0.000000D+00 E= 1.354765D+00 - MO Center= 7.6D-02, -7.4D-14, 3.2D-02, r^2= 1.1D+00 + MO Center= 7.6D-02, 5.3D-14, 3.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.914163 1 O px 3 -0.822899 1 O px @@ -83496,7 +84376,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.252157 3 H s Vector 13 Occ=0.000000D+00 E= 1.478804D+00 - MO Center= -2.3D-01, 1.4D-13, -3.6D-01, r^2= 1.3D+00 + MO Center= -2.3D-01, -7.2D-15, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.912958 1 O s 17 -1.717375 2 H s @@ -83506,13 +84386,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.368753 3 H s 10 -0.339944 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.020635D+00 - MO Center= -1.9D-02, -3.2D-13, 1.8D-01, r^2= 6.1D-01 + MO Center= -1.9D-02, 5.9D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.696582 1 O dyz 11 0.340399 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.054436D+00 - MO Center= -1.9D-02, 1.7D-13, 1.4D-01, r^2= 6.2D-01 + MO Center= -1.9D-02, 2.7D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.965456 1 O dxx 13 -0.577221 1 O dyy @@ -83521,13 +84401,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.361927032747 0.000000000000 1.819001453827 - 0.000000000000 7.684744755984 0.000000000000 - 1.819001453827 0.000000000000 2.322817723236 + 5.361927033763 0.000000000000 1.819001453952 + 0.000000000000 7.684744757916 0.000000000000 + 1.819001453952 0.000000000000 2.322817724153 Mulliken analysis of the total density -------------------------------------- @@ -83543,7 +84423,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.054266 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -83566,19 +84446,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1064220066 A.U. - DMX 0.0542659611 DMXEFC 0.0000000000 + DMX 0.0542659610 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1050904317 DMZEFC 0.0000000000 + DMZ -1.1050904316 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1064220066 A.U. Dipole moment 2.8122654839 Debye(s) - DMX 0.1379313575 DMXEFC 0.0000000000 + DMX 0.1379313573 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8088809325 DMZEFC 0.0000000000 + DMZ -2.8088809324 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8122654839 DEBYE(S) @@ -83598,8 +84478,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -83613,7 +84493,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 47.2s + Forming initial guess at 90.7s Loading old vectors from job with title : @@ -83621,7 +84501,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 47.2s + Starting SCF solution at 90.7s @@ -83636,55 +84516,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8637354930 1.42D-01 7.54D-02 44.3 - 2 -75.8652931251 1.14D-02 6.27D-03 44.3 - 3 -75.8653142834 7.94D-05 4.99D-05 44.3 - 4 -75.8653142841 8.34D-08 3.38D-08 44.4 + 1 -75.8637354931 1.42D-01 7.54D-02 90.1 + 2 -75.8652931251 1.14D-02 6.27D-03 90.2 + 3 -75.8653142835 7.94D-05 4.99D-05 90.2 + 4 -75.8653142842 8.34D-08 3.38D-08 90.4 Final RHF results ------------------ - Total SCF energy = -75.865314284071 - One-electron energy = -122.577519404295 - Two-electron energy = 37.559800862405 - Nuclear repulsion energy = 9.152404257818 + Total SCF energy = -75.865314284153 + One-electron energy = -122.577519402027 + Two-electron energy = 37.559800861406 + Nuclear repulsion energy = 9.152404256467 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5852 - 2 -1.3926 - 3 -0.6794 - 4 -0.5567 - 5 -0.5151 - 6 0.1197 - 7 0.3070 - 8 0.8747 - 9 1.0943 - 10 1.1566 - 11 1.2439 - 12 1.4028 - 13 1.4923 - 14 2.0196 - 15 2.0394 + 1 -20.5852 + 2 -1.3926 + 3 -0.6794 + 4 -0.5567 + 5 -0.5151 + 6 0.1197 + 7 0.3070 + 8 0.8747 + 9 1.0943 + 10 1.1566 + 11 1.2439 + 12 1.4028 + 13 1.4923 + 14 2.0196 + 15 2.0394 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.392606D+00 - MO Center= -8.9D-02, -1.5D-13, -1.2D-01, r^2= 4.5D-01 + MO Center= -8.9D-02, 2.0D-13, -1.2D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465264 1 O s 6 0.403576 1 O s 16 0.210982 2 H s 1 -0.205683 1 O s Vector 3 Occ=2.000000D+00 E=-6.794278D-01 - MO Center= 1.4D-02, 1.0D-13, 2.0D-01, r^2= 6.2D-01 + MO Center= 1.4D-02, 8.3D-14, 2.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.482214 1 O pz 6 0.418383 1 O s @@ -83692,7 +84572,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.240595 1 O px 2 0.202903 1 O s Vector 4 Occ=2.000000D+00 E=-5.566522D-01 - MO Center= 2.1D-01, -2.2D-14, -1.9D-01, r^2= 9.8D-01 + MO Center= 2.1D-01, -4.3D-14, -1.9D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.462805 1 O px 7 0.330470 1 O px @@ -83700,13 +84580,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.152774 1 O pz 9 -0.150674 1 O pz Vector 5 Occ=2.000000D+00 E=-5.151023D-01 - MO Center= -2.8D-02, 5.1D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.8D-02, -7.6D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650273 1 O py 8 0.499529 1 O py Vector 6 Occ=0.000000D+00 E= 1.197317D-01 - MO Center= 5.0D-01, -1.6D-14, -7.6D-01, r^2= 1.8D+00 + MO Center= 5.0D-01, 1.4D-13, -7.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.984190 3 H s 6 -0.749538 1 O s @@ -83715,7 +84595,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.256302 1 O pz 18 0.179009 3 H s Vector 7 Occ=0.000000D+00 E= 3.070097D-01 - MO Center= -5.3D-01, -4.8D-14, -8.5D-01, r^2= 2.0D+00 + MO Center= -5.3D-01, 1.1D-14, -8.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.289682 2 H s 6 -1.290823 1 O s @@ -83723,7 +84603,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.414124 1 O pz 3 0.244160 1 O px Vector 8 Occ=0.000000D+00 E= 8.747424D-01 - MO Center= 7.6D-01, 1.1D-14, -7.9D-01, r^2= 1.4D+00 + MO Center= 7.6D-01, -9.0D-15, -7.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.329652 3 H s 18 -1.080573 3 H s @@ -83733,7 +84613,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.216239 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.094310D+00 - MO Center= 2.0D-01, -2.2D-12, 6.1D-01, r^2= 1.2D+00 + MO Center= 2.0D-01, 1.6D-12, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.831729 1 O s 2 -1.022528 1 O s @@ -83743,13 +84623,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.339008 1 O px 19 -0.284189 3 H s Vector 10 Occ=0.000000D+00 E= 1.156554D+00 - MO Center= -2.3D-02, 1.5D-12, 1.4D-01, r^2= 1.1D+00 + MO Center= -2.3D-02, -1.3D-12, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041765 1 O py 4 -0.955466 1 O py Vector 11 Occ=0.000000D+00 E= 1.243878D+00 - MO Center= -3.0D-01, 3.2D-13, 1.3D-01, r^2= 1.0D+00 + MO Center= -3.0D-01, -8.7D-14, 1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.069012 1 O s 7 -1.049633 1 O px @@ -83759,7 +84639,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.227527 1 O dzz 12 -0.193347 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.402756D+00 - MO Center= 6.7D-02, 3.5D-14, -2.6D-02, r^2= 1.0D+00 + MO Center= 6.7D-02, 1.2D-13, -2.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.942585 1 O s 16 -0.863053 2 H s @@ -83769,7 +84649,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.351356 3 H s 2 -0.232880 1 O s Vector 13 Occ=0.000000D+00 E= 1.492349D+00 - MO Center= -2.8D-01, 3.8D-14, -3.8D-01, r^2= 1.3D+00 + MO Center= -2.8D-01, -6.9D-15, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.055544 1 O s 17 -1.777929 2 H s @@ -83779,13 +84659,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.365245 1 O dxx 19 0.320005 3 H s Vector 14 Occ=0.000000D+00 E= 2.019610D+00 - MO Center= -1.7D-02, -3.3D-13, 1.7D-01, r^2= 6.1D-01 + MO Center= -1.7D-02, 6.5D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.668252 1 O dyz 11 0.459521 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.039382D+00 - MO Center= -1.9D-02, 1.6D-13, 1.4D-01, r^2= 6.2D-01 + MO Center= -1.9D-02, 1.4D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.978920 1 O dxx 13 -0.502039 1 O dyy @@ -83795,13 +84675,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.868084247565 0.000000000000 1.789577222272 - 0.000000000000 7.425523752363 0.000000000000 - 1.789577222272 0.000000000000 2.557439504798 + 4.868084248562 0.000000000000 1.789577222374 + 0.000000000000 7.425523754112 0.000000000000 + 1.789577222374 0.000000000000 2.557439505550 Mulliken analysis of the total density -------------------------------------- @@ -83817,7 +84697,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.060365 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -83840,7 +84720,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0844663161 A.U. DMX 0.0603649493 DMXEFC 0.0000000000 @@ -83850,9 +84730,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 1.0844663161 A.U. Dipole moment 2.7564592634 Debye(s) - DMX 0.1534335565 DMXEFC 0.0000000000 + DMX 0.1534335563 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7521856431 DMZEFC 0.0000000000 + DMZ -2.7521856432 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.7564592634 DEBYE(S) @@ -83872,8 +84752,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -83887,7 +84767,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 47.4s + Forming initial guess at 91.0s Loading old vectors from job with title : @@ -83895,7 +84775,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 47.4s + Starting SCF solution at 91.0s @@ -83910,55 +84790,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8613549573 1.36D-01 6.77D-02 44.4 - 2 -75.8626988257 9.07D-03 4.08D-03 44.5 - 3 -75.8627094665 6.34D-05 3.23D-05 44.5 - 4 -75.8627094669 5.71D-08 2.40D-08 44.5 + 1 -75.8613549574 1.36D-01 6.77D-02 90.4 + 2 -75.8626988258 9.07D-03 4.08D-03 90.5 + 3 -75.8627094666 6.34D-05 3.23D-05 90.5 + 4 -75.8627094670 5.71D-08 2.40D-08 90.6 Final RHF results ------------------ - Total SCF energy = -75.862709466889 - One-electron energy = -122.935318446228 - Two-electron energy = 37.724152737694 - Nuclear repulsion energy = 9.348456241646 + Total SCF energy = -75.862709466982 + One-electron energy = -122.935318444061 + Two-electron energy = 37.724152736738 + Nuclear repulsion energy = 9.348456240340 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5797 - 2 -1.4015 - 3 -0.6821 - 4 -0.5653 - 5 -0.5149 - 6 0.1292 - 7 0.3098 - 8 0.8765 - 9 1.0966 - 10 1.1576 - 11 1.2592 - 12 1.4572 - 13 1.5069 - 14 2.0194 - 15 2.0222 + 1 -20.5797 + 2 -1.4015 + 3 -0.6821 + 4 -0.5653 + 5 -0.5149 + 6 0.1292 + 7 0.3098 + 8 0.8765 + 9 1.0966 + 10 1.1576 + 11 1.2592 + 12 1.4572 + 13 1.5069 + 14 2.0194 + 15 2.0222 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.401539D+00 - MO Center= -1.0D-01, -1.5D-13, -1.1D-01, r^2= 4.5D-01 + MO Center= -1.0D-01, 2.0D-13, -1.1D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465864 1 O s 6 0.392928 1 O s 16 0.217969 2 H s 1 -0.206037 1 O s Vector 3 Occ=2.000000D+00 E=-6.821183D-01 - MO Center= 2.7D-02, 9.1D-14, 2.0D-01, r^2= 5.9D-01 + MO Center= 2.7D-02, 9.3D-14, 2.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.467580 1 O pz 6 0.408978 1 O s @@ -83967,7 +84847,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.157320 1 O px Vector 4 Occ=2.000000D+00 E=-5.652813D-01 - MO Center= 2.1D-01, -3.2D-14, -1.7D-01, r^2= 9.8D-01 + MO Center= 2.1D-01, -4.4D-14, -1.7D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.427374 1 O px 7 0.304441 1 O px @@ -83975,13 +84855,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.222016 1 O pz 9 -0.196743 1 O pz Vector 5 Occ=2.000000D+00 E=-5.148637D-01 - MO Center= -2.9D-02, 5.5D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.9D-02, -7.6D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649821 1 O py 8 0.499987 1 O py Vector 6 Occ=0.000000D+00 E= 1.291775D-01 - MO Center= 5.2D-01, -1.6D-14, -7.5D-01, r^2= 1.8D+00 + MO Center= 5.2D-01, 1.4D-13, -7.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.007716 3 H s 6 -0.805916 1 O s @@ -83990,7 +84870,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.245372 1 O pz 18 0.173257 3 H s Vector 7 Occ=0.000000D+00 E= 3.097588D-01 - MO Center= -5.6D-01, -5.4D-14, -8.3D-01, r^2= 2.0D+00 + MO Center= -5.6D-01, 1.2D-14, -8.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.282175 2 H s 6 -1.324818 1 O s @@ -83998,7 +84878,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.388460 1 O pz 3 0.245979 1 O px Vector 8 Occ=0.000000D+00 E= 8.765291D-01 - MO Center= 7.6D-01, 1.0D-14, -7.1D-01, r^2= 1.4D+00 + MO Center= 7.6D-01, -9.3D-15, -7.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.279596 3 H s 18 -1.061791 3 H s @@ -84008,7 +84888,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.176893 2 H s Vector 9 Occ=0.000000D+00 E= 1.096562D+00 - MO Center= 2.2D-01, -2.2D-12, 6.0D-01, r^2= 1.2D+00 + MO Center= 2.2D-01, 1.6D-12, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.752745 1 O s 2 -0.993466 1 O s @@ -84018,13 +84898,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.349933 3 H s 10 -0.345700 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.157568D+00 - MO Center= -2.3D-02, 1.7D-12, 1.4D-01, r^2= 1.1D+00 + MO Center= -2.3D-02, -1.4D-12, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041604 1 O py 4 -0.955719 1 O py Vector 11 Occ=0.000000D+00 E= 1.259173D+00 - MO Center= -2.5D-01, 1.9D-13, 1.7D-01, r^2= 1.1D+00 + MO Center= -2.5D-01, -4.2D-14, 1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.175155 1 O px 6 -0.959580 1 O s @@ -84034,7 +84914,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.186763 1 O dxz 15 0.170796 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.457184D+00 - MO Center= 8.5D-02, 5.0D-14, -4.3D-02, r^2= 9.9D-01 + MO Center= 8.5D-02, 1.8D-13, -4.3D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.559479 1 O s 9 -0.927176 1 O pz @@ -84044,7 +84924,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.245000 3 H s Vector 13 Occ=0.000000D+00 E= 1.506936D+00 - MO Center= -3.6D-01, 3.7D-14, -4.1D-01, r^2= 1.2D+00 + MO Center= -3.6D-01, -8.9D-15, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.033363 1 O s 17 -1.831226 2 H s @@ -84054,13 +84934,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.365147 3 H s 12 0.330327 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.019440D+00 - MO Center= -1.5D-02, -3.6D-13, 1.7D-01, r^2= 6.1D-01 + MO Center= -1.5D-02, 9.0D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.622492 1 O dyz 11 0.601519 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.022192D+00 - MO Center= -1.9D-02, 1.7D-13, 1.4D-01, r^2= 6.2D-01 + MO Center= -1.9D-02, -1.7D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.982526 1 O dxx 15 -0.522043 1 O dzz @@ -84070,13 +84950,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.398846597828 0.000000000000 1.760152990580 - 0.000000000000 7.203801609974 0.000000000000 - 1.760152990580 0.000000000000 2.804955012146 + 4.398846598803 0.000000000000 1.760152990660 + 0.000000000000 7.203801611514 0.000000000000 + 1.760152990660 0.000000000000 2.804955012710 Mulliken analysis of the total density -------------------------------------- @@ -84092,7 +84972,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.070846 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -84115,21 +84995,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0575370541 A.U. - DMX 0.0708458480 DMXEFC 0.0000000000 + DMX 0.0708458479 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.0551613557 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0575370541 A.U. - Dipole moment 2.6880113893 Debye(s) - DMX 0.1800735450 DMXEFC 0.0000000000 + Dipole moment 2.6880113894 Debye(s) + DMX 0.1800735448 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6819729207 DMZEFC 0.0000000000 + DMZ -2.6819729208 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6880113893 DEBYE(S) + Total dipole 2.6880113894 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -84147,8 +85027,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -84162,7 +85042,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 47.5s + Forming initial guess at 91.3s Loading old vectors from job with title : @@ -84170,7 +85050,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 47.5s + Starting SCF solution at 91.3s @@ -84185,48 +85065,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8555478582 1.30D-01 5.84D-02 44.6 - 2 -75.8567199843 7.45D-03 3.08D-03 44.6 - 3 -75.8567254081 5.17D-05 2.01D-05 44.6 - 4 -75.8567254085 4.07D-08 1.91D-08 44.7 + 1 -75.8555478583 1.30D-01 5.84D-02 90.7 + 2 -75.8567199844 7.45D-03 3.08D-03 90.7 + 3 -75.8567254082 5.17D-05 2.01D-05 90.8 + 4 -75.8567254085 4.07D-08 1.91D-08 90.9 Final RHF results ------------------ - Total SCF energy = -75.856725408453 - One-electron energy = -123.263873902753 - Two-electron energy = 37.876136730064 - Nuclear repulsion energy = 9.531011764235 + Total SCF energy = -75.856725408543 + One-electron energy = -123.263873901283 + Two-electron energy = 37.876136729427 + Nuclear repulsion energy = 9.531011763312 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5743 - 2 -1.4090 - 3 -0.6870 - 4 -0.5712 - 5 -0.5143 - 6 0.1381 - 7 0.3119 - 8 0.8804 - 9 1.0982 - 10 1.1587 - 11 1.2683 - 12 1.4973 - 13 1.5315 - 14 2.0046 - 15 2.0199 + 1 -20.5743 + 2 -1.4090 + 3 -0.6870 + 4 -0.5712 + 5 -0.5143 + 6 0.1381 + 7 0.3119 + 8 0.8804 + 9 1.0982 + 10 1.1587 + 11 1.2683 + 12 1.4973 + 13 1.5315 + 14 2.0046 + 15 2.0199 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.408976D+00 - MO Center= -1.2D-01, -1.5D-13, -1.1D-01, r^2= 4.4D-01 + MO Center= -1.2D-01, 1.9D-13, -1.1D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466672 1 O s 6 0.382655 1 O s @@ -84234,7 +85114,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.150009 1 O pz Vector 3 Occ=2.000000D+00 E=-6.869984D-01 - MO Center= 5.0D-02, 7.8D-14, 1.8D-01, r^2= 5.9D-01 + MO Center= 5.0D-02, 1.0D-13, 1.8D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.437945 1 O pz 6 0.394543 1 O s @@ -84243,7 +85123,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.176856 1 O s Vector 4 Occ=2.000000D+00 E=-5.711750D-01 - MO Center= 2.0D-01, -4.2D-14, -1.4D-01, r^2= 9.7D-01 + MO Center= 2.0D-01, -3.9D-14, -1.4D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.382064 1 O px 5 -0.294736 1 O pz @@ -84251,13 +85131,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.258320 3 H s 9 -0.242947 1 O pz Vector 5 Occ=2.000000D+00 E=-5.143036D-01 - MO Center= -3.0D-02, 5.8D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= -3.0D-02, -7.6D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649436 1 O py 8 0.500391 1 O py Vector 6 Occ=0.000000D+00 E= 1.380880D-01 - MO Center= 5.5D-01, -1.6D-14, -7.3D-01, r^2= 1.8D+00 + MO Center= 5.5D-01, 1.5D-13, -7.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.032578 3 H s 6 -0.859436 1 O s @@ -84266,7 +85146,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.236503 1 O pz 18 0.167864 3 H s Vector 7 Occ=0.000000D+00 E= 3.119274D-01 - MO Center= -6.0D-01, -6.1D-14, -8.0D-01, r^2= 2.0D+00 + MO Center= -6.0D-01, 1.3D-14, -8.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.277495 2 H s 6 -1.355475 1 O s @@ -84274,7 +85154,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.360918 1 O pz 3 0.246102 1 O px Vector 8 Occ=0.000000D+00 E= 8.804091D-01 - MO Center= 7.6D-01, 1.1D-14, -6.4D-01, r^2= 1.4D+00 + MO Center= 7.6D-01, -1.0D-14, -6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.230999 3 H s 18 -1.052448 3 H s @@ -84284,7 +85164,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.167676 1 O px Vector 9 Occ=0.000000D+00 E= 1.098150D+00 - MO Center= 2.4D-01, -2.1D-12, 5.8D-01, r^2= 1.2D+00 + MO Center= 2.4D-01, 1.5D-12, 5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.643806 1 O s 2 -0.955494 1 O s @@ -84294,13 +85174,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.350771 1 O dzz 10 -0.329092 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.158666D+00 - MO Center= -2.3D-02, 1.6D-12, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.3D-02, -1.4D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041470 1 O py 4 -0.955918 1 O py Vector 11 Occ=0.000000D+00 E= 1.268329D+00 - MO Center= -2.3D-01, 1.4D-13, 1.9D-01, r^2= 1.1D+00 + MO Center= -2.3D-01, -3.2D-14, 1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.250438 1 O px 6 -0.928595 1 O s @@ -84310,7 +85190,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.173048 1 O s Vector 12 Occ=0.000000D+00 E= 1.497311D+00 - MO Center= 7.2D-02, 9.4D-14, -1.5D-01, r^2= 1.3D+00 + MO Center= 7.2D-02, 1.4D-13, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.065153 1 O s 9 -1.341735 1 O pz @@ -84320,7 +85200,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.309294 1 O pz 3 -0.280021 1 O px Vector 13 Occ=0.000000D+00 E= 1.531470D+00 - MO Center= -3.9D-01, 5.3D-15, -3.3D-01, r^2= 8.8D-01 + MO Center= -3.9D-01, 6.6D-14, -3.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.896473 1 O s 17 -1.532050 2 H s @@ -84330,14 +85210,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.383138 1 O dyy 12 0.377891 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.004628D+00 - MO Center= -2.1D-02, 8.8D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= -2.1D-02, -1.1D-15, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.968429 1 O dxx 15 -0.633888 1 O dzz 12 0.387433 1 O dxz 13 -0.289993 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.019854D+00 - MO Center= -1.3D-02, -3.0D-13, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.3D-02, 6.6D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.549953 1 O dyz 11 0.769521 1 O dxy @@ -84345,13 +85225,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.954214083536 0.000000000000 1.730728758752 - 0.000000000000 7.019578328818 0.000000000000 - 1.730728758752 0.000000000000 3.065364245281 + 3.954214083747 0.000000000000 1.730728758759 + 0.000000000000 7.019578329838 0.000000000000 + 1.730728758759 0.000000000000 3.065364246091 Mulliken analysis of the total density -------------------------------------- @@ -84367,7 +85247,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.084891 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -84390,21 +85270,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0271743476 A.U. + Dipole moment 1.0271743475 A.U. DMX 0.0848906341 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.0236604518 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0271743476 A.U. + Total dipole 1.0271743475 A.U. - Dipole moment 2.6108365040 Debye(s) - DMX 0.2157721004 DMXEFC 0.0000000000 + Dipole moment 2.6108365039 Debye(s) + DMX 0.2157721003 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6019050043 DMZEFC 0.0000000000 + DMZ -2.6019050042 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6108365040 DEBYE(S) + Total dipole 2.6108365039 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -84422,8 +85302,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -84437,7 +85317,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 47.7s + Forming initial guess at 91.5s Loading old vectors from job with title : @@ -84445,7 +85325,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 47.7s + Starting SCF solution at 91.5s @@ -84460,55 +85340,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8470559098 1.24D-01 4.91D-02 44.7 - 2 -75.8480924620 6.64D-03 2.87D-03 44.7 - 3 -75.8480960183 2.82D-05 1.08D-05 44.8 - 4 -75.8480960184 2.54D-08 9.36D-09 44.8 + 1 -75.8470559099 1.24D-01 4.91D-02 91.0 + 2 -75.8480924620 6.64D-03 2.87D-03 91.0 + 3 -75.8480960184 2.82D-05 1.08D-05 91.1 + 4 -75.8480960185 2.54D-08 9.36D-09 91.2 Final RHF results ------------------ - Total SCF energy = -75.848096018420 - One-electron energy = -123.554450416170 - Two-electron energy = 38.012289856426 - Nuclear repulsion energy = 9.694064541324 + Total SCF energy = -75.848096018508 + One-electron energy = -123.554450414867 + Two-electron energy = 38.012289855862 + Nuclear repulsion energy = 9.694064540496 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5692 - 2 -1.4147 - 3 -0.6943 - 4 -0.5735 - 5 -0.5134 - 6 0.1461 - 7 0.3134 - 8 0.8870 - 9 1.0990 - 10 1.1599 - 11 1.2741 - 12 1.5083 - 13 1.5712 - 14 1.9905 - 15 2.0204 + 1 -20.5692 + 2 -1.4147 + 3 -0.6943 + 4 -0.5735 + 5 -0.5134 + 6 0.1461 + 7 0.3134 + 8 0.8870 + 9 1.0990 + 10 1.1599 + 11 1.2741 + 12 1.5083 + 13 1.5712 + 14 1.9905 + 15 2.0204 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.414664D+00 - MO Center= -1.3D-01, -1.5D-13, -1.1D-01, r^2= 4.3D-01 + MO Center= -1.3D-01, 1.8D-13, -1.1D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467519 1 O s 6 0.373469 1 O s 16 0.231411 2 H s 1 -0.207161 1 O s Vector 3 Occ=2.000000D+00 E=-6.942735D-01 - MO Center= 8.1D-02, 6.4D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 8.1D-02, 1.1D-13, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.395767 1 O pz 3 0.389065 1 O px @@ -84517,7 +85397,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.161818 1 O s Vector 4 Occ=2.000000D+00 E=-5.734645D-01 - MO Center= 1.8D-01, -5.3D-14, -8.6D-02, r^2= 9.5D-01 + MO Center= 1.8D-01, -2.8D-14, -8.6D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.362924 1 O pz 3 -0.329594 1 O px @@ -84526,13 +85406,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.182982 1 O s Vector 5 Occ=2.000000D+00 E=-5.133740D-01 - MO Center= -3.1D-02, 6.1D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= -3.1D-02, -7.6D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649064 1 O py 8 0.500799 1 O py Vector 6 Occ=0.000000D+00 E= 1.461116D-01 - MO Center= 5.9D-01, -1.6D-14, -7.1D-01, r^2= 1.9D+00 + MO Center= 5.9D-01, 1.5D-13, -7.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.058262 3 H s 6 -0.907978 1 O s @@ -84541,7 +85421,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.229354 1 O pz 18 0.163113 3 H s Vector 7 Occ=0.000000D+00 E= 3.134332D-01 - MO Center= -6.4D-01, -6.9D-14, -7.7D-01, r^2= 2.1D+00 + MO Center= -6.4D-01, 1.5D-14, -7.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.274192 2 H s 6 -1.382705 1 O s @@ -84549,7 +85429,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.332101 1 O pz 3 0.244625 1 O px Vector 8 Occ=0.000000D+00 E= 8.870096D-01 - MO Center= 7.7D-01, 1.2D-14, -5.8D-01, r^2= 1.4D+00 + MO Center= 7.7D-01, -1.2D-14, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.188350 3 H s 18 -1.053271 3 H s @@ -84559,7 +85439,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.201779 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.099031D+00 - MO Center= 2.7D-01, -1.9D-12, 5.5D-01, r^2= 1.2D+00 + MO Center= 2.7D-01, 1.4D-12, 5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.505100 1 O s 2 -0.909244 1 O s @@ -84569,13 +85449,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.341494 1 O dzz 10 -0.310225 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.159867D+00 - MO Center= -2.2D-02, 1.5D-12, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.2D-02, -1.3D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041332 1 O py 4 -0.956104 1 O py Vector 11 Occ=0.000000D+00 E= 1.274066D+00 - MO Center= -2.2D-01, 1.2D-13, 2.1D-01, r^2= 1.2D+00 + MO Center= -2.2D-01, -3.6D-14, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.304896 1 O px 6 -0.965686 1 O s @@ -84585,7 +85465,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.177325 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.508337D+00 - MO Center= -5.9D-02, 1.1D-13, -2.9D-01, r^2= 1.4D+00 + MO Center= -5.9D-02, 6.5D-14, -2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.661580 1 O s 17 -1.511833 2 H s @@ -84595,7 +85475,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.431841 2 H s 7 -0.261015 1 O px Vector 13 Occ=0.000000D+00 E= 1.571162D+00 - MO Center= -3.0D-01, 8.5D-15, -2.2D-01, r^2= 8.0D-01 + MO Center= -3.0D-01, 1.5D-13, -2.2D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.110512 2 H s 6 -0.926390 1 O s @@ -84605,14 +85485,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.394005 1 O dyy 19 -0.238571 3 H s Vector 14 Occ=0.000000D+00 E= 1.990458D+00 - MO Center= -2.1D-02, 4.5D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -2.1D-02, -6.4D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.928144 1 O dxx 15 -0.751081 1 O dzz 12 0.315474 1 O dxz 13 -0.152780 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.020413D+00 - MO Center= -1.1D-02, -2.7D-13, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.1D-02, 6.8D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.439495 1 O dyz 11 0.960580 1 O dxy @@ -84620,13 +85500,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.534186704690 0.000000000000 1.701304526788 - 0.000000000000 6.872853908894 0.000000000000 - 1.701304526788 0.000000000000 3.338667204204 + 3.534186704914 0.000000000000 1.701304526772 + 0.000000000000 6.872853909715 0.000000000000 + 1.701304526772 0.000000000000 3.338667204801 Mulliken analysis of the total density -------------------------------------- @@ -84665,17 +85545,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9945637909 A.U. - DMX 0.1017510846 DMXEFC 0.0000000000 + DMX 0.1017510845 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.9893451627 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9945637909 A.U. Dipole moment 2.5279481102 Debye(s) - DMX 0.2586274146 DMXEFC 0.0000000000 + DMX 0.2586274145 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.5146835801 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -84697,8 +85577,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -84712,7 +85592,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 47.8s + Forming initial guess at 91.8s Loading old vectors from job with title : @@ -84720,7 +85600,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 47.8s + Starting SCF solution at 91.8s @@ -84735,55 +85615,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8370323038 1.19D-01 4.48D-02 44.9 - 2 -75.8379652491 6.54D-03 2.69D-03 44.9 - 3 -75.8379687397 2.39D-05 1.41D-05 44.9 - 4 -75.8379687398 2.33D-08 1.01D-08 45.0 + 1 -75.8370323039 1.19D-01 4.48D-02 91.3 + 2 -75.8379652492 6.54D-03 2.69D-03 91.3 + 3 -75.8379687398 2.39D-05 1.41D-05 91.4 + 4 -75.8379687399 2.33D-08 1.01D-08 91.5 Final RHF results ------------------ - Total SCF energy = -75.837968739797 - One-electron energy = -123.798681671712 - Two-electron energy = 38.129328182089 - Nuclear repulsion energy = 9.831384749826 + Total SCF energy = -75.837968739882 + One-electron energy = -123.798681670646 + Two-electron energy = 38.129328181626 + Nuclear repulsion energy = 9.831384749138 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5641 - 2 -1.4184 - 3 -0.7035 - 4 -0.5720 - 5 -0.5120 - 6 0.1529 - 7 0.3143 - 8 0.8962 - 9 1.0992 - 10 1.1612 - 11 1.2779 - 12 1.5058 - 13 1.6039 - 14 1.9846 - 15 2.0206 + 1 -20.5641 + 2 -1.4184 + 3 -0.7035 + 4 -0.5720 + 5 -0.5120 + 6 0.1529 + 7 0.3143 + 8 0.8962 + 9 1.0992 + 10 1.1612 + 11 1.2779 + 12 1.5058 + 13 1.6039 + 14 1.9846 + 15 2.0206 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.418354D+00 - MO Center= -1.5D-01, -1.5D-13, -1.0D-01, r^2= 4.3D-01 + MO Center= -1.5D-01, 1.7D-13, -1.0D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468279 1 O s 6 0.366087 1 O s 16 0.237136 2 H s 1 -0.207865 1 O s Vector 3 Occ=2.000000D+00 E=-7.035028D-01 - MO Center= 1.1D-01, 5.1D-14, 1.1D-01, r^2= 6.3D-01 + MO Center= 1.1D-01, 1.1D-13, 1.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.426384 1 O px 6 0.355418 1 O s @@ -84791,7 +85671,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.231138 1 O px 9 0.160633 1 O pz Vector 4 Occ=2.000000D+00 E=-5.719840D-01 - MO Center= 1.5D-01, -6.6D-14, -3.4D-02, r^2= 9.3D-01 + MO Center= 1.5D-01, -1.0D-14, -3.4D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.420143 1 O pz 9 0.320060 1 O pz @@ -84800,13 +85680,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.204998 1 O px Vector 5 Occ=2.000000D+00 E=-5.120242D-01 - MO Center= -3.2D-02, 6.5D-13, 1.0D-01, r^2= 5.9D-01 + MO Center= -3.2D-02, -7.7D-13, 1.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648645 1 O py 8 0.501277 1 O py Vector 6 Occ=0.000000D+00 E= 1.529361D-01 - MO Center= 6.3D-01, -1.7D-14, -6.8D-01, r^2= 1.9D+00 + MO Center= 6.3D-01, 1.5D-13, -6.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.084021 3 H s 6 -0.949235 1 O s @@ -84815,7 +85695,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.223578 1 O pz 18 0.159340 3 H s Vector 7 Occ=0.000000D+00 E= 3.142942D-01 - MO Center= -6.9D-01, -7.9D-14, -7.3D-01, r^2= 2.1D+00 + MO Center= -6.9D-01, 1.6D-14, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.271242 2 H s 6 -1.406660 1 O s @@ -84823,7 +85703,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.302743 1 O pz 3 0.241668 1 O px Vector 8 Occ=0.000000D+00 E= 8.962330D-01 - MO Center= 7.9D-01, 1.5D-14, -5.3D-01, r^2= 1.4D+00 + MO Center= 7.9D-01, -1.4D-14, -5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.155799 3 H s 18 -1.064539 3 H s @@ -84833,7 +85713,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.202559 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.099228D+00 - MO Center= 3.0D-01, -1.7D-12, 5.2D-01, r^2= 1.3D+00 + MO Center= 3.0D-01, 1.3D-12, 5.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.334546 1 O s 2 -0.853932 1 O s @@ -84843,13 +85723,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.325166 1 O dyy 10 -0.289220 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.161207D+00 - MO Center= -2.2D-02, 1.3D-12, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.2D-02, -1.1D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041155 1 O py 4 -0.956323 1 O py Vector 11 Occ=0.000000D+00 E= 1.277861D+00 - MO Center= -2.3D-01, 1.2D-13, 2.3D-01, r^2= 1.2D+00 + MO Center= -2.3D-01, -4.4D-14, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.350860 1 O px 6 -1.059411 1 O s @@ -84859,7 +85739,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.177755 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.505817D+00 - MO Center= -8.0D-02, 1.4D-13, -3.3D-01, r^2= 1.4D+00 + MO Center= -8.0D-02, 4.6D-14, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.816596 1 O s 17 -1.561751 2 H s @@ -84869,7 +85749,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.411698 2 H s 7 -0.289063 1 O px Vector 13 Occ=0.000000D+00 E= 1.603944D+00 - MO Center= -3.1D-01, 2.2D-14, -1.9D-01, r^2= 7.7D-01 + MO Center= -3.1D-01, 1.5D-13, -1.9D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.061506 2 H s 6 -0.893544 1 O s @@ -84879,14 +85759,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.412320 1 O pz 19 -0.205045 3 H s Vector 14 Occ=0.000000D+00 E= 1.984610D+00 - MO Center= -2.0D-02, -9.0D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -2.0D-02, 4.0D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.858596 1 O dzz 10 -0.857261 1 O dxx + 10 -0.857261 1 O dxx 15 0.858596 1 O dzz 12 -0.221047 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.020590D+00 - MO Center= -9.4D-03, -2.3D-13, 1.4D-01, r^2= 6.1D-01 + MO Center= -9.4D-03, 6.5D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.285039 1 O dyz 11 1.159308 1 O dxy @@ -84894,13 +85774,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.138764461288 0.000000000000 1.671880294687 - 0.000000000000 6.763628350202 0.000000000000 - 1.671880294687 0.000000000000 3.624863888914 + 3.138764461523 0.000000000000 1.671880294649 + 0.000000000000 6.763628350798 0.000000000000 + 1.671880294649 0.000000000000 3.624863889275 Mulliken analysis of the total density -------------------------------------- @@ -84939,7 +85819,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9605558132 A.U. DMX 0.1208324632 DMXEFC 0.0000000000 @@ -84948,12 +85828,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9605558132 A.U. - Dipole moment 2.4415077997 Debye(s) - DMX 0.3071278080 DMXEFC 0.0000000000 + Dipole moment 2.4415077998 Debye(s) + DMX 0.3071278079 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.4221133016 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4415077997 DEBYE(S) + Total dipole 2.4415077998 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -84971,8 +85851,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -84986,7 +85866,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 48.0s + Forming initial guess at 92.1s Loading old vectors from job with title : @@ -84994,7 +85874,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 48.0s + Starting SCF solution at 92.1s @@ -85009,55 +85889,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8268970710 1.15D-01 4.47D-02 45.0 - 2 -75.8277556087 6.81D-03 2.52D-03 45.0 - 3 -75.8277597193 3.32D-05 1.52D-05 45.1 - 4 -75.8277597195 2.29D-08 1.23D-08 45.1 + 1 -75.8268970711 1.15D-01 4.47D-02 91.6 + 2 -75.8277556088 6.81D-03 2.52D-03 91.6 + 3 -75.8277597194 3.32D-05 1.52D-05 91.7 + 4 -75.8277597196 2.29D-08 1.23D-08 91.8 Final RHF results ------------------ - Total SCF energy = -75.827759719510 - One-electron energy = -123.989104437353 - Two-electron energy = 38.224379651638 - Nuclear repulsion energy = 9.936965066205 + Total SCF energy = -75.827759719582 + One-electron energy = -123.989104436590 + Two-electron energy = 38.224379651303 + Nuclear repulsion energy = 9.936965065705 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5593 - 2 -1.4198 - 3 -0.7137 - 4 -0.5672 - 5 -0.5102 - 6 0.1583 - 7 0.3146 - 8 0.9072 - 9 1.0990 - 10 1.1627 - 11 1.2808 - 12 1.4930 - 13 1.6250 - 14 1.9900 - 15 2.0200 + 1 -20.5593 + 2 -1.4198 + 3 -0.7137 + 4 -0.5672 + 5 -0.5102 + 6 0.1583 + 7 0.3146 + 8 0.9072 + 9 1.0990 + 10 1.1627 + 11 1.2808 + 12 1.4930 + 13 1.6250 + 14 1.9900 + 15 2.0200 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.419815D+00 - MO Center= -1.6D-01, -1.6D-13, -9.1D-02, r^2= 4.2D-01 + MO Center= -1.6D-01, 1.7D-13, -9.1D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468894 1 O s 6 0.361076 1 O s 16 0.241729 2 H s 1 -0.208606 1 O s Vector 3 Occ=2.000000D+00 E=-7.137268D-01 - MO Center= 1.4D-01, 3.9D-14, 7.1D-02, r^2= 6.5D-01 + MO Center= 1.4D-01, 1.0D-13, 7.1D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.453217 1 O px 6 0.335836 1 O s @@ -85065,7 +85945,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.243196 1 O px Vector 4 Occ=2.000000D+00 E=-5.671557D-01 - MO Center= 1.3D-01, -8.5D-14, 1.2D-02, r^2= 8.9D-01 + MO Center= 1.3D-01, 1.2D-14, 1.2D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.464724 1 O pz 9 0.348340 1 O pz @@ -85074,13 +85954,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.173417 1 O px Vector 5 Occ=2.000000D+00 E=-5.101992D-01 - MO Center= -3.3D-02, 7.0D-13, 9.9D-02, r^2= 5.9D-01 + MO Center= -3.3D-02, -7.8D-13, 9.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648118 1 O py 8 0.501890 1 O py Vector 6 Occ=0.000000D+00 E= 1.582768D-01 - MO Center= 6.7D-01, -1.8D-14, -6.5D-01, r^2= 1.9D+00 + MO Center= 6.7D-01, 1.4D-13, -6.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.108823 3 H s 6 -0.981133 1 O s @@ -85089,7 +85969,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.218823 1 O pz 18 0.156926 3 H s Vector 7 Occ=0.000000D+00 E= 3.146148D-01 - MO Center= -7.4D-01, -9.0D-14, -6.9D-01, r^2= 2.1D+00 + MO Center= -7.4D-01, 1.8D-14, -6.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.267885 2 H s 6 -1.427514 1 O s @@ -85097,7 +85977,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.273560 1 O pz 3 0.237415 1 O px Vector 8 Occ=0.000000D+00 E= 9.072458D-01 - MO Center= 8.2D-01, 2.2D-14, -5.0D-01, r^2= 1.4D+00 + MO Center= 8.2D-01, -1.8D-14, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.137858 3 H s 18 -1.086076 3 H s @@ -85107,23 +85987,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.208164 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.098988D+00 - MO Center= 3.2D-01, -1.5D-12, 5.0D-01, r^2= 1.2D+00 + MO Center= 3.2D-01, 1.1D-12, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.131523 1 O s 9 0.888781 1 O pz 2 -0.788310 1 O s 7 0.672507 1 O px 5 -0.542276 1 O pz 16 0.501831 2 H s 19 -0.484551 3 H s 15 -0.309733 1 O dzz - 13 -0.302515 1 O dyy 18 0.279051 3 H s + 13 -0.302515 1 O dyy 3 -0.278003 1 O px Vector 10 Occ=0.000000D+00 E= 1.162736D+00 - MO Center= -2.1D-02, 1.0D-12, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.1D-02, -8.8D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040904 1 O py 4 -0.956622 1 O py Vector 11 Occ=0.000000D+00 E= 1.280836D+00 - MO Center= -2.5D-01, 1.3D-13, 2.5D-01, r^2= 1.2D+00 + MO Center= -2.5D-01, -5.7D-14, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.393237 1 O px 6 -1.198073 1 O s @@ -85133,7 +86013,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.183836 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.493016D+00 - MO Center= -6.0D-02, 1.7D-13, -3.4D-01, r^2= 1.4D+00 + MO Center= -6.0D-02, 2.7D-14, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.856952 1 O s 17 -1.500883 2 H s @@ -85143,7 +86023,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.381121 1 O pz 7 -0.248622 1 O px Vector 13 Occ=0.000000D+00 E= 1.624972D+00 - MO Center= -3.6D-01, 3.4D-14, -1.9D-01, r^2= 7.6D-01 + MO Center= -3.6D-01, 1.3D-13, -1.9D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.146800 1 O s 17 -1.141869 2 H s @@ -85153,13 +86033,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.402192 1 O pz 19 0.181410 3 H s Vector 14 Occ=0.000000D+00 E= 1.989960D+00 - MO Center= -1.7D-02, -5.9D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.7D-02, 2.9D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.939717 1 O dzz 10 -0.761442 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.019979D+00 - MO Center= -9.0D-03, -1.8D-13, 1.3D-01, r^2= 6.1D-01 + MO Center= -9.0D-03, 5.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.339368 1 O dxy 14 1.096322 1 O dyz @@ -85167,13 +86047,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.767947353332 0.000000000000 1.642456062450 - 0.000000000000 6.691901652743 0.000000000000 - 1.642456062450 0.000000000000 3.923954299411 + 2.767947353574 0.000000000000 1.642456062389 + 0.000000000000 6.691901653087 0.000000000000 + 1.642456062389 0.000000000000 3.923954299512 Mulliken analysis of the total density -------------------------------------- @@ -85212,19 +86092,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9257046748 A.U. DMX 0.1417434695 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9147884639 DMZEFC 0.0000000000 + DMZ -0.9147884640 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9257046748 A.U. Dipole moment 2.3529243722 Debye(s) - DMX 0.3602786862 DMXEFC 0.0000000000 + DMX 0.3602786861 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3251779221 DMZEFC 0.0000000000 + DMZ -2.3251779222 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.3529243722 DEBYE(S) @@ -85244,8 +86124,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -85259,7 +86139,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 48.1s + Forming initial guess at 92.4s Loading old vectors from job with title : @@ -85267,7 +86147,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 48.1s + Starting SCF solution at 92.4s @@ -85282,55 +86162,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8181210603 1.13D-01 4.59D-02 45.1 - 2 -75.8189317609 7.02D-03 2.73D-03 45.2 - 3 -75.8189363739 3.56D-05 1.82D-05 45.2 - 4 -75.8189363741 2.86D-08 1.48D-08 45.3 + 1 -75.8181210603 1.13D-01 4.59D-02 91.9 + 2 -75.8189317610 7.02D-03 2.73D-03 91.9 + 3 -75.8189363740 3.56D-05 1.82D-05 92.0 + 4 -75.8189363742 2.86D-08 1.48D-08 92.1 Final RHF results ------------------ - Total SCF energy = -75.818936374110 - One-electron energy = -124.119722266053 - Two-electron energy = 38.295212208451 - Nuclear repulsion energy = 10.005573683492 + Total SCF energy = -75.818936374162 + One-electron energy = -124.119722265661 + Two-electron energy = 38.295212208272 + Nuclear repulsion energy = 10.005573683228 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5545 - 2 -1.4189 - 3 -0.7238 - 4 -0.5596 - 5 -0.5078 - 6 0.1619 - 7 0.3146 - 8 0.9183 - 9 1.0991 - 10 1.1645 - 11 1.2843 - 12 1.4719 - 13 1.6365 - 14 2.0048 - 15 2.0185 + 1 -20.5545 + 2 -1.4189 + 3 -0.7238 + 4 -0.5596 + 5 -0.5078 + 6 0.1619 + 7 0.3146 + 8 0.9183 + 9 1.0991 + 10 1.1645 + 11 1.2843 + 12 1.4719 + 13 1.6365 + 14 2.0048 + 15 2.0185 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.418852D+00 - MO Center= -1.8D-01, -1.7D-13, -8.0D-02, r^2= 4.2D-01 + MO Center= -1.8D-01, 1.7D-13, -8.0D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469365 1 O s 6 0.358756 1 O s 16 0.244903 2 H s 1 -0.209335 1 O s Vector 3 Occ=2.000000D+00 E=-7.238322D-01 - MO Center= 1.7D-01, 2.9D-14, 4.1D-02, r^2= 6.6D-01 + MO Center= 1.7D-01, 1.0D-13, 4.1D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.471458 1 O px 6 0.318301 1 O s @@ -85338,7 +86218,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.250090 1 O px 18 0.151265 3 H s Vector 4 Occ=2.000000D+00 E=-5.596458D-01 - MO Center= 1.2D-01, -1.1D-13, 4.8D-02, r^2= 8.6D-01 + MO Center= 1.2D-01, 3.9D-14, 4.8D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.498443 1 O pz 9 0.371540 1 O pz @@ -85346,13 +86226,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.190619 3 H s 3 -0.179765 1 O px Vector 5 Occ=2.000000D+00 E=-5.078410D-01 - MO Center= -3.4D-02, 7.5D-13, 9.6D-02, r^2= 5.9D-01 + MO Center= -3.4D-02, -8.0D-13, 9.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647422 1 O py 8 0.502701 1 O py Vector 6 Occ=0.000000D+00 E= 1.618754D-01 - MO Center= 7.2D-01, -1.9D-14, -6.1D-01, r^2= 1.9D+00 + MO Center= 7.2D-01, 1.3D-13, -6.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.131328 3 H s 6 -1.002346 1 O s @@ -85361,7 +86241,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.214717 1 O pz 18 0.156253 3 H s Vector 7 Occ=0.000000D+00 E= 3.145640D-01 - MO Center= -7.9D-01, -1.0D-13, -6.4D-01, r^2= 2.1D+00 + MO Center= -7.9D-01, 2.1D-14, -6.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.263385 2 H s 6 -1.445114 1 O s @@ -85369,17 +86249,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.245051 1 O pz 3 0.232168 1 O px Vector 8 Occ=0.000000D+00 E= 9.182783D-01 - MO Center= 8.6D-01, 3.4D-14, -4.9D-01, r^2= 1.3D+00 + MO Center= 8.6D-01, -2.5D-14, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.138115 3 H s 18 -1.115742 3 H s 6 -0.713501 1 O s 9 0.313646 1 O pz 16 0.252927 2 H s 5 -0.242002 1 O pz - 12 0.217600 1 O dxz 2 0.217409 1 O s + 2 0.217409 1 O s 12 0.217600 1 O dxz 7 0.193033 1 O px Vector 9 Occ=0.000000D+00 E= 1.099133D+00 - MO Center= 3.2D-01, -1.2D-12, 4.8D-01, r^2= 1.2D+00 + MO Center= 3.2D-01, 9.2D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.924961 1 O pz 6 0.903923 1 O s @@ -85389,13 +86269,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.282165 1 O px 13 -0.275027 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.164519D+00 - MO Center= -2.1D-02, 7.8D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.1D-02, -6.6D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040550 1 O py 4 -0.957045 1 O py Vector 11 Occ=0.000000D+00 E= 1.284250D+00 - MO Center= -2.8D-01, 1.5D-13, 2.7D-01, r^2= 1.1D+00 + MO Center= -2.8D-01, -7.3D-14, 2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.434874 1 O px 6 -1.366287 1 O s @@ -85405,7 +86285,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.197257 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.471871D+00 - MO Center= -2.6D-02, 2.0D-13, -3.3D-01, r^2= 1.3D+00 + MO Center= -2.6D-02, -2.6D-15, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.812944 1 O s 17 -1.385348 2 H s @@ -85415,7 +86295,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.347943 1 O pz 3 -0.244112 1 O px Vector 13 Occ=0.000000D+00 E= 1.636515D+00 - MO Center= -4.1D-01, 4.0D-14, -1.8D-01, r^2= 7.7D-01 + MO Center= -4.1D-01, 1.1D-13, -1.8D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.465182 1 O s 17 -1.250862 2 H s @@ -85425,14 +86305,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.389392 1 O pz 9 -0.212389 1 O pz Vector 14 Occ=0.000000D+00 E= 2.004823D+00 - MO Center= -1.3D-02, -9.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.3D-02, 6.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.987903 1 O dzz 10 -0.654189 1 O dxx 13 -0.290415 1 O dyy 6 -0.199229 1 O s Vector 15 Occ=0.000000D+00 E= 2.018525D+00 - MO Center= -9.5D-03, -1.3D-13, 1.3D-01, r^2= 6.1D-01 + MO Center= -9.5D-03, 5.0D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.479647 1 O dxy 14 0.898297 1 O dyz @@ -85440,13 +86320,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.421735380821 0.000000000000 1.613031830077 - 0.000000000000 6.657673816516 0.000000000000 - 1.613031830077 0.000000000000 4.235938435695 + 2.421735381067 0.000000000000 1.613031829993 + 0.000000000000 6.657673816581 0.000000000000 + 1.613031829993 0.000000000000 4.235938435514 Mulliken analysis of the total density -------------------------------------- @@ -85462,7 +86342,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.164312 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -85485,21 +86365,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8903378287 A.U. + Dipole moment 0.8903378288 A.U. DMX 0.1643118957 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8750445990 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8903378287 A.U. + Total dipole 0.8903378288 A.U. - Dipole moment 2.2630301367 Debye(s) - DMX 0.4176423374 DMXEFC 0.0000000000 + Dipole moment 2.2630301368 Debye(s) + DMX 0.4176423373 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2241583302 DMZEFC 0.0000000000 + DMZ -2.2241583303 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2630301367 DEBYE(S) + Total dipole 2.2630301368 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -85517,8 +86397,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -85532,7 +86412,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 48.3s + Forming initial guess at 92.7s Loading old vectors from job with title : @@ -85540,7 +86420,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 48.3s + Starting SCF solution at 92.7s @@ -85555,55 +86435,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8119705580 1.12D-01 4.71D-02 45.3 - 2 -75.8127571978 6.49D-03 2.54D-03 45.3 - 3 -75.8127611838 3.07D-05 1.61D-05 45.4 - 4 -75.8127611839 2.22D-08 1.12D-08 45.4 + 1 -75.8119705581 1.12D-01 4.71D-02 92.2 + 2 -75.8127571978 6.49D-03 2.54D-03 92.2 + 3 -75.8127611838 3.07D-05 1.61D-05 92.3 + 4 -75.8127611840 2.22D-08 1.12D-08 92.4 Final RHF results ------------------ - Total SCF energy = -75.812761183946 - One-electron energy = -124.186518999374 - Two-electron energy = 38.340429219985 - Nuclear repulsion energy = 10.033328595443 + Total SCF energy = -75.812761183963 + One-electron energy = -124.186518999472 + Two-electron energy = 38.340429220040 + Nuclear repulsion energy = 10.033328595468 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5497 - 2 -1.4153 - 3 -0.7328 - 4 -0.5501 - 5 -0.5049 - 6 0.1635 - 7 0.3143 - 8 0.9265 - 9 1.1014 - 10 1.1666 - 11 1.2897 - 12 1.4462 - 13 1.6416 - 14 2.0165 - 15 2.0247 + 1 -20.5497 + 2 -1.4153 + 3 -0.7328 + 4 -0.5501 + 5 -0.5049 + 6 0.1635 + 7 0.3143 + 8 0.9265 + 9 1.1014 + 10 1.1666 + 11 1.2897 + 12 1.4462 + 13 1.6416 + 14 2.0165 + 15 2.0247 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.415327D+00 - MO Center= -1.9D-01, -1.7D-13, -6.8D-02, r^2= 4.2D-01 + MO Center= -1.9D-01, 1.6D-13, -6.8D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469746 1 O s 6 0.359183 1 O s 16 0.246429 2 H s 1 -0.210002 1 O s Vector 3 Occ=2.000000D+00 E=-7.328161D-01 - MO Center= 1.9D-01, 2.2D-14, 1.9D-02, r^2= 6.8D-01 + MO Center= 1.9D-01, 1.0D-13, 1.9D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483430 1 O px 6 0.302853 1 O s @@ -85611,7 +86491,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.213740 1 O pz 18 0.166091 3 H s Vector 4 Occ=2.000000D+00 E=-5.501225D-01 - MO Center= 1.0D-01, -1.5D-13, 7.5D-02, r^2= 8.3D-01 + MO Center= 1.0D-01, 7.0D-14, 7.5D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.523979 1 O pz 9 0.391469 1 O pz @@ -85619,13 +86499,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.179390 3 H s Vector 5 Occ=2.000000D+00 E=-5.048914D-01 - MO Center= -3.5D-02, 8.2D-13, 9.2D-02, r^2= 5.9D-01 + MO Center= -3.5D-02, -8.2D-13, 9.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646509 1 O py 8 0.503761 1 O py Vector 6 Occ=0.000000D+00 E= 1.635127D-01 - MO Center= 7.8D-01, -1.9D-14, -5.7D-01, r^2= 1.9D+00 + MO Center= 7.8D-01, 1.2D-13, -5.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.149954 3 H s 6 -1.012771 1 O s @@ -85634,7 +86514,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.210852 1 O pz 18 0.157635 3 H s Vector 7 Occ=0.000000D+00 E= 3.143431D-01 - MO Center= -8.5D-01, -1.2D-13, -5.9D-01, r^2= 2.1D+00 + MO Center= -8.5D-01, 2.6D-14, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.256816 2 H s 6 -1.458634 1 O s @@ -85642,7 +86522,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.226374 1 O px 9 0.217340 1 O pz Vector 8 Occ=0.000000D+00 E= 9.265090D-01 - MO Center= 9.1D-01, 5.2D-14, -4.9D-01, r^2= 1.2D+00 + MO Center= 9.1D-01, -3.3D-14, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.154990 3 H s 18 -1.146341 3 H s @@ -85652,7 +86532,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.150466 2 H s Vector 9 Occ=0.000000D+00 E= 1.101408D+00 - MO Center= 3.1D-01, -1.1D-12, 4.6D-01, r^2= 1.2D+00 + MO Center= 3.1D-01, 8.0D-13, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.953329 1 O pz 7 0.858771 1 O px @@ -85662,13 +86542,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.273199 1 O px 15 -0.259896 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.166622D+00 - MO Center= -2.1D-02, 5.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.1D-02, -4.7D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040068 1 O py 4 -0.957629 1 O py Vector 11 Occ=0.000000D+00 E= 1.289692D+00 - MO Center= -3.1D-01, 1.5D-13, 3.0D-01, r^2= 1.1D+00 + MO Center= -3.1D-01, -9.0D-14, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.545958 1 O s 7 -1.479545 1 O px @@ -85678,17 +86558,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.219134 1 O dxz 10 -0.158661 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.446193D+00 - MO Center= 1.2D-02, 2.3D-13, -3.2D-01, r^2= 1.3D+00 + MO Center= 1.2D-02, -4.8D-14, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.711912 1 O s 2 -1.344467 1 O s 17 -1.244557 2 H s 9 -1.004150 1 O pz 10 -0.659039 1 O dxx 16 -0.438031 2 H s 18 -0.392475 3 H s 15 -0.379323 1 O dzz - 19 -0.332551 3 H s 5 0.328717 1 O pz + 19 -0.332551 3 H s 3 -0.327127 1 O px Vector 13 Occ=0.000000D+00 E= 1.641591D+00 - MO Center= -4.6D-01, 4.4D-14, -1.7D-01, r^2= 7.8D-01 + MO Center= -4.6D-01, 8.5D-14, -1.7D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.743672 1 O s 17 -1.342771 2 H s @@ -85698,13 +86578,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.368251 1 O pz 9 -0.268476 1 O pz Vector 14 Occ=0.000000D+00 E= 2.016530D+00 - MO Center= -1.1D-02, -9.0D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.1D-02, 3.7D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.576882 1 O dxy 14 0.714220 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.024675D+00 - MO Center= -1.2D-02, -1.2D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.2D-02, 9.9D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008052 1 O dzz 10 -0.546825 1 O dxx @@ -85717,9 +86597,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.100128543755 0.000000000000 1.583607597567 - 0.000000000000 6.660944841521 0.000000000000 - 1.583607597567 0.000000000000 4.560816297766 + 2.100128543473 0.000000000000 1.583607597410 + 0.000000000000 6.660944841319 0.000000000000 + 1.583607597410 0.000000000000 4.560816297846 Mulliken analysis of the total density -------------------------------------- @@ -85735,7 +86615,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.188569 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -85761,7 +86641,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8546478213 A.U. - DMX 0.1885688081 DMXEFC 0.0000000000 + DMX 0.1885688082 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8335854503 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. @@ -85770,7 +86650,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 2.1723145006 Debye(s) DMX 0.4792977249 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1187788890 DMZEFC 0.0000000000 + DMZ -2.1187788889 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1723145006 DEBYE(S) @@ -85790,8 +86670,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -85805,7 +86685,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 48.4s + Forming initial guess at 93.1s Loading old vectors from job with title : @@ -85813,7 +86693,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 48.4s + Starting SCF solution at 93.1s @@ -85828,55 +86708,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8092710068 1.13D-01 4.84D-02 45.4 - 2 -75.8100542240 3.82D-03 1.74D-03 45.5 - 3 -75.8100557998 3.87D-06 1.49D-06 45.5 - 4 -75.8100557998 2.40D-08 9.57D-09 45.5 + 1 -75.8092710068 1.13D-01 4.84D-02 92.5 + 2 -75.8100542240 3.82D-03 1.74D-03 92.5 + 3 -75.8100557998 3.87D-06 1.49D-06 92.6 + 4 -75.8100557998 2.40D-08 9.57D-09 92.7 Final RHF results ------------------ - Total SCF energy = -75.810055799795 - One-electron energy = -124.187826291242 - Two-electron energy = 38.359595769591 - Nuclear repulsion energy = 10.018174721857 + Total SCF energy = -75.810055799788 + One-electron energy = -124.187826291707 + Two-electron energy = 38.359595769800 + Nuclear repulsion energy = 10.018174722119 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5448 - 2 -1.4092 - 3 -0.7399 - 4 -0.5392 - 5 -0.5013 - 6 0.1630 - 7 0.3141 - 8 0.9288 - 9 1.1080 - 10 1.1691 - 11 1.2990 - 12 1.4199 - 13 1.6418 - 14 2.0145 - 15 2.0454 + 1 -20.5448 + 2 -1.4092 + 3 -0.7399 + 4 -0.5392 + 5 -0.5013 + 6 0.1630 + 7 0.3141 + 8 0.9288 + 9 1.1080 + 10 1.1691 + 11 1.2990 + 12 1.4199 + 13 1.6418 + 14 2.0145 + 15 2.0454 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.409169D+00 - MO Center= -2.0D-01, -2.1D-13, -5.4D-02, r^2= 4.2D-01 + MO Center= -2.0D-01, 1.7D-13, -5.4D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470109 1 O s 6 0.362199 1 O s 16 0.246133 2 H s 1 -0.210570 1 O s Vector 3 Occ=2.000000D+00 E=-7.398816D-01 - MO Center= 2.1D-01, 6.7D-14, 3.4D-03, r^2= 6.9D-01 + MO Center= 2.1D-01, 9.4D-14, 3.4D-03, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490958 1 O px 6 0.288999 1 O s @@ -85884,7 +86764,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.177908 1 O pz 18 0.177301 3 H s Vector 4 Occ=2.000000D+00 E=-5.391781D-01 - MO Center= 9.3D-02, 1.4D-14, 9.4D-02, r^2= 8.1D-01 + MO Center= 9.3D-02, -2.2D-13, 9.4D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.543629 1 O pz 9 0.409391 1 O pz @@ -85892,13 +86772,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.170284 3 H s Vector 5 Occ=2.000000D+00 E=-5.012970D-01 - MO Center= -3.6D-02, 6.3D-13, 8.8D-02, r^2= 5.9D-01 + MO Center= -3.6D-02, -5.5D-13, 8.8D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645343 1 O py 8 0.505105 1 O py Vector 6 Occ=0.000000D+00 E= 1.630338D-01 - MO Center= 8.3D-01, -2.4D-14, -5.4D-01, r^2= 1.9D+00 + MO Center= 8.3D-01, 1.4D-13, -5.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.163108 3 H s 6 -1.013750 1 O s @@ -85907,7 +86787,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.206780 1 O pz 18 0.161246 3 H s Vector 7 Occ=0.000000D+00 E= 3.141455D-01 - MO Center= -9.1D-01, -1.4D-13, -5.3D-01, r^2= 2.1D+00 + MO Center= -9.1D-01, 2.5D-14, -5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.247004 2 H s 6 -1.466454 1 O s @@ -85915,16 +86795,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.220631 1 O px 9 0.190146 1 O pz Vector 8 Occ=0.000000D+00 E= 9.287639D-01 - MO Center= 9.6D-01, 8.0D-14, -5.0D-01, r^2= 1.2D+00 + MO Center= 9.6D-01, -5.3D-14, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.177757 3 H s 18 -1.165408 3 H s - 6 -0.506130 1 O s 12 0.229988 1 O dxz - 2 0.229547 1 O s 5 -0.197958 1 O pz + 6 -0.506130 1 O s 2 0.229547 1 O s + 12 0.229988 1 O dxz 5 -0.197958 1 O pz 3 0.191960 1 O px Vector 9 Occ=0.000000D+00 E= 1.108041D+00 - MO Center= 2.9D-01, -5.9D-13, 4.6D-01, r^2= 1.1D+00 + MO Center= 2.9D-01, 3.8D-13, 4.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.967574 1 O pz 7 0.902164 1 O px @@ -85934,13 +86814,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.250630 1 O px 15 -0.231458 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.169109D+00 - MO Center= -2.0D-02, -8.5D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.0D-02, -2.0D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039443 1 O py 4 -0.958402 1 O py Vector 11 Occ=0.000000D+00 E= 1.299027D+00 - MO Center= -3.3D-01, 1.4D-13, 3.2D-01, r^2= 1.1D+00 + MO Center= -3.3D-01, 3.7D-14, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.726187 1 O s 7 -1.532164 1 O px @@ -85950,17 +86830,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.249764 1 O dxz 10 -0.173983 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.419888D+00 - MO Center= 5.5D-02, 3.7D-13, -2.9D-01, r^2= 1.3D+00 + MO Center= 5.5D-02, -2.0D-13, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.573521 1 O s 2 -1.314626 1 O s 17 -1.093418 2 H s 9 -0.892059 1 O pz 10 -0.658288 1 O dxx 19 -0.419857 3 H s - 16 -0.400991 2 H s 3 -0.400733 1 O px + 3 -0.400733 1 O px 16 -0.400991 2 H s 15 -0.357283 1 O dzz 5 0.324383 1 O pz Vector 13 Occ=0.000000D+00 E= 1.641850D+00 - MO Center= -5.0D-01, 5.3D-14, -1.6D-01, r^2= 8.1D-01 + MO Center= -5.0D-01, 6.4D-14, -1.6D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.949441 1 O s 17 -1.404780 2 H s @@ -85970,13 +86850,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.339868 1 O pz 9 -0.291473 1 O pz Vector 14 Occ=0.000000D+00 E= 2.014471D+00 - MO Center= -1.2D-02, -5.5D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.2D-02, 3.0D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.640008 1 O dxy 14 0.554378 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.045375D+00 - MO Center= -1.2D-02, -1.3D-13, 1.5D-01, r^2= 6.2D-01 + MO Center= -1.2D-02, 1.2D-13, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008225 1 O dzz 13 -0.516398 1 O dyy @@ -85989,9 +86869,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.803126842134 0.000000000000 1.554183364921 - 0.000000000000 6.701714727759 0.000000000000 - 1.554183364921 0.000000000000 4.898587885624 + 1.803126841891 0.000000000000 1.554183364741 + 0.000000000000 6.701714727288 0.000000000000 + 1.554183364741 0.000000000000 4.898587885397 Mulliken analysis of the total density -------------------------------------- @@ -86039,12 +86919,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8187899313 A.U. - Dipole moment 2.0811721466 Debye(s) + Dipole moment 2.0811721465 Debye(s) DMX 0.5457251208 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0083479769 DMZEFC 0.0000000000 + DMZ -2.0083479768 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0811721466 DEBYE(S) + Total dipole 2.0811721465 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -86062,8 +86942,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -86077,7 +86957,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 48.6s + Forming initial guess at 93.4s Loading old vectors from job with title : @@ -86085,7 +86965,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 48.6s + Starting SCF solution at 93.4s @@ -86100,55 +86980,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8102561940 1.14D-01 4.94D-02 45.6 - 2 -75.8110484882 5.90D-03 2.87D-03 45.6 - 3 -75.8110512534 1.72D-05 6.52D-06 45.6 - 4 -75.8110512534 1.16D-08 5.05D-09 45.7 + 1 -75.8102561940 1.14D-01 4.94D-02 92.7 + 2 -75.8110484881 5.90D-03 2.87D-03 92.8 + 3 -75.8110512533 1.72D-05 6.52D-06 92.9 + 4 -75.8110512534 1.16D-08 5.05D-09 93.0 Final RHF results ------------------ - Total SCF energy = -75.811051253397 - One-electron energy = -124.124465528810 - Two-electron energy = 38.353266560569 - Nuclear repulsion energy = 9.960147714845 + Total SCF energy = -75.811051253364 + One-electron energy = -124.124465529671 + Two-electron energy = 38.353266560942 + Nuclear repulsion energy = 9.960147715365 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5398 - 2 -1.4004 - 3 -0.7444 - 4 -0.5273 - 5 -0.4970 - 6 0.1604 - 7 0.3141 - 8 0.9234 - 9 1.1199 - 10 1.1720 - 11 1.3141 - 12 1.3955 - 13 1.6378 - 14 2.0128 - 15 2.0645 + 1 -20.5398 + 2 -1.4004 + 3 -0.7444 + 4 -0.5273 + 5 -0.4970 + 6 0.1604 + 7 0.3141 + 8 0.9234 + 9 1.1199 + 10 1.1720 + 11 1.3141 + 12 1.3955 + 13 1.6378 + 14 2.0128 + 15 2.0645 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.400388D+00 - MO Center= -2.1D-01, -2.1D-13, -4.0D-02, r^2= 4.3D-01 + MO Center= -2.1D-01, 1.7D-13, -4.0D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470515 1 O s 6 0.367511 1 O s 16 0.243908 2 H s 1 -0.211015 1 O s Vector 3 Occ=2.000000D+00 E=-7.444458D-01 - MO Center= 2.2D-01, 5.7D-14, -7.5D-03, r^2= 7.0D-01 + MO Center= 2.2D-01, 9.1D-14, -7.5D-03, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495278 1 O px 6 0.276121 1 O s @@ -86156,7 +87036,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.185800 3 H s Vector 4 Occ=2.000000D+00 E=-5.273280D-01 - MO Center= 8.3D-02, -6.6D-15, 1.1D-01, r^2= 7.9D-01 + MO Center= 8.3D-02, -2.4D-13, 1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.559069 1 O pz 9 0.426021 1 O pz @@ -86164,13 +87044,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.162583 3 H s Vector 5 Occ=2.000000D+00 E=-4.970156D-01 - MO Center= -3.6D-02, 6.9D-13, 8.5D-02, r^2= 6.0D-01 + MO Center= -3.6D-02, -5.1D-13, 8.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643907 1 O py 8 0.506747 1 O py Vector 6 Occ=0.000000D+00 E= 1.603787D-01 - MO Center= 8.8D-01, -2.0D-14, -5.0D-01, r^2= 1.8D+00 + MO Center= 8.8D-01, 1.2D-13, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.169524 3 H s 6 -1.007828 1 O s @@ -86179,7 +87059,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.202017 1 O pz 18 0.167064 3 H s Vector 7 Occ=0.000000D+00 E= 3.141144D-01 - MO Center= -9.6D-01, -1.5D-13, -4.6D-01, r^2= 2.1D+00 + MO Center= -9.6D-01, 2.6D-14, -4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.232683 2 H s 6 -1.466430 1 O s @@ -86187,7 +87067,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.215618 1 O px 9 0.162915 1 O pz Vector 8 Occ=0.000000D+00 E= 9.234362D-01 - MO Center= 9.9D-01, 7.8D-14, -5.0D-01, r^2= 1.1D+00 + MO Center= 9.9D-01, -5.8D-14, -5.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.193563 3 H s 18 -1.165213 3 H s @@ -86197,7 +87077,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.157530 2 H s Vector 9 Occ=0.000000D+00 E= 1.119939D+00 - MO Center= 2.6D-01, -6.3D-13, 4.4D-01, r^2= 1.1D+00 + MO Center= 2.6D-01, 3.4D-13, 4.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.967883 1 O pz 7 0.881811 1 O px @@ -86207,13 +87087,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.220749 1 O px 10 -0.208288 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.172032D+00 - MO Center= -2.0D-02, -2.6D-15, 1.0D-01, r^2= 1.1D+00 + MO Center= -2.0D-02, 1.2D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038669 1 O py 4 -0.959372 1 O py Vector 11 Occ=0.000000D+00 E= 1.314133D+00 - MO Center= -3.4D-01, 1.2D-13, 3.4D-01, r^2= 1.1D+00 + MO Center= -3.4D-01, 2.3D-14, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.932045 1 O s 7 -1.592506 1 O px @@ -86223,17 +87103,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.271441 3 H s 18 0.196280 3 H s Vector 12 Occ=0.000000D+00 E= 1.395496D+00 - MO Center= 1.1D-01, 4.1D-13, -2.7D-01, r^2= 1.3D+00 + MO Center= 1.1D-01, -2.7D-13, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.388239 1 O s 2 -1.279570 1 O s 17 -0.926370 2 H s 9 -0.791355 1 O pz 10 -0.645541 1 O dxx 19 -0.499550 3 H s 3 -0.467443 1 O px 15 -0.343325 1 O dzz - 16 -0.336545 2 H s 5 0.334894 1 O pz + 5 0.334894 1 O pz 16 -0.336545 2 H s Vector 13 Occ=0.000000D+00 E= 1.637777D+00 - MO Center= -5.3D-01, 6.0D-14, -1.4D-01, r^2= 8.2D-01 + MO Center= -5.3D-01, 5.0D-14, -1.4D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.086256 1 O s 17 -1.438792 2 H s @@ -86243,13 +87123,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.320666 1 O dzz 5 0.306691 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012835D+00 - MO Center= -1.3D-02, -3.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.3D-02, 2.3D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.679779 1 O dxy 14 0.418995 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.064509D+00 - MO Center= -1.3D-02, -1.2D-13, 1.4D-01, r^2= 6.2D-01 + MO Center= -1.3D-02, 1.4D-13, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.995390 1 O dzz 13 -0.600927 1 O dyy @@ -86263,9 +87143,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.530730275958 0.000000000000 1.524759132138 - 0.000000000000 6.779983475228 0.000000000000 - 1.524759132138 0.000000000000 5.249253199270 + 1.530730275752 0.000000000000 1.524759131936 + 0.000000000000 6.779983474464 0.000000000000 + 1.524759131936 0.000000000000 5.249253198712 Mulliken analysis of the total density -------------------------------------- @@ -86316,7 +87196,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 1.9901320277 Debye(s) DMX 0.6176122850 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8918722349 DMZEFC 0.0000000000 + DMZ -1.8918722348 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.9901320277 DEBYE(S) @@ -86336,8 +87216,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -86351,7 +87231,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 48.7s + Forming initial guess at 93.7s Loading old vectors from job with title : @@ -86359,7 +87239,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 48.7s + Starting SCF solution at 93.7s @@ -86374,55 +87254,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8145484527 1.16D-01 4.99D-02 45.7 - 2 -75.8153629304 7.88D-03 3.46D-03 45.7 - 3 -75.8153687426 5.00D-05 1.97D-05 45.8 - 4 -75.8153687430 6.06D-08 2.18D-08 45.8 + 1 -75.8145484526 1.16D-01 4.99D-02 93.0 + 2 -75.8153629303 7.88D-03 3.46D-03 93.1 + 3 -75.8153687426 5.00D-05 1.97D-05 93.2 + 4 -75.8153687430 6.06D-08 2.18D-08 93.3 Final RHF results ------------------ - Total SCF energy = -75.815368743013 - One-electron energy = -123.999628327578 - Two-electron energy = 38.322905590156 - Nuclear repulsion energy = 9.861353994409 + Total SCF energy = -75.815368742958 + One-electron energy = -123.999628328854 + Two-electron energy = 38.322905590700 + Nuclear repulsion energy = 9.861353995195 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5347 - 2 -1.3891 - 3 -0.7461 - 4 -0.5150 - 5 -0.4920 - 6 0.1556 - 7 0.3143 - 8 0.9117 - 9 1.1354 - 10 1.1754 - 11 1.3359 - 12 1.3748 - 13 1.6293 - 14 2.0121 - 15 2.0812 + 1 -20.5347 + 2 -1.3891 + 3 -0.7461 + 4 -0.5150 + 5 -0.4920 + 6 0.1556 + 7 0.3143 + 8 0.9117 + 9 1.1354 + 10 1.1754 + 11 1.3359 + 12 1.3748 + 13 1.6293 + 14 2.0121 + 15 2.0812 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.389087D+00 - MO Center= -2.1D-01, -2.3D-13, -2.6D-02, r^2= 4.3D-01 + MO Center= -2.1D-01, 1.7D-13, -2.6D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470986 1 O s 6 0.374768 1 O s 16 0.239744 2 H s 1 -0.211335 1 O s Vector 3 Occ=2.000000D+00 E=-7.461235D-01 - MO Center= 2.2D-01, 4.9D-14, -1.4D-02, r^2= 7.1D-01 + MO Center= 2.2D-01, 8.8D-14, -1.4D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497195 1 O px 6 0.263651 1 O s @@ -86430,7 +87310,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.192225 3 H s Vector 4 Occ=2.000000D+00 E=-5.150221D-01 - MO Center= 7.3D-02, -4.2D-14, 1.1D-01, r^2= 7.7D-01 + MO Center= 7.3D-02, -2.7D-13, 1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.571470 1 O pz 9 0.441673 1 O pz @@ -86438,13 +87318,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.155540 3 H s Vector 5 Occ=2.000000D+00 E=-4.920233D-01 - MO Center= -3.6D-02, 7.7D-13, 8.2D-02, r^2= 6.0D-01 + MO Center= -3.6D-02, -4.6D-13, 8.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642208 1 O py 8 0.508675 1 O py Vector 6 Occ=0.000000D+00 E= 1.556037D-01 - MO Center= 9.3D-01, -1.6D-14, -4.6D-01, r^2= 1.8D+00 + MO Center= 9.3D-01, 1.1D-13, -4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.168585 3 H s 6 -0.998026 1 O s @@ -86453,7 +87333,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.196071 1 O pz 18 0.174864 3 H s Vector 7 Occ=0.000000D+00 E= 3.143121D-01 - MO Center= -1.0D+00, -1.7D-13, -4.0D-01, r^2= 2.1D+00 + MO Center= -1.0D+00, 2.5D-14, -4.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.212743 2 H s 6 -1.456464 1 O s @@ -86461,7 +87341,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.211984 1 O px Vector 8 Occ=0.000000D+00 E= 9.116936D-01 - MO Center= 1.0D+00, 6.6D-14, -4.9D-01, r^2= 1.1D+00 + MO Center= 1.0D+00, -6.0D-14, -4.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.199606 3 H s 18 -1.150614 3 H s @@ -86471,7 +87351,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.191393 1 O s Vector 9 Occ=0.000000D+00 E= 1.135444D+00 - MO Center= 2.2D-01, -7.9D-13, 4.2D-01, r^2= 1.1D+00 + MO Center= 2.2D-01, 3.5D-13, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.962843 1 O pz 7 0.801624 1 O px @@ -86481,13 +87361,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.191893 1 O px 15 -0.185832 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.175427D+00 - MO Center= -2.0D-02, 1.1D-13, 9.6D-02, r^2= 1.1D+00 + MO Center= -2.0D-02, 1.9D-13, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037752 1 O py 4 -0.960536 1 O py Vector 11 Occ=0.000000D+00 E= 1.335940D+00 - MO Center= -3.7D-01, 1.5D-13, 3.2D-01, r^2= 1.1D+00 + MO Center= -3.7D-01, -3.8D-15, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.394903 1 O s 7 -1.614005 1 O px @@ -86497,7 +87377,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.265764 1 O dxx 18 0.259389 3 H s Vector 12 Occ=0.000000D+00 E= 1.374753D+00 - MO Center= 1.9D-01, 4.2D-13, -2.3D-01, r^2= 1.3D+00 + MO Center= 1.9D-01, -3.3D-13, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.974844 1 O s 2 -1.188652 1 O s @@ -86507,7 +87387,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.381451 1 O pz 15 -0.322816 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.629329D+00 - MO Center= -5.5D-01, 6.9D-14, -1.2D-01, r^2= 8.4D-01 + MO Center= -5.5D-01, 4.1D-14, -1.2D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.168408 1 O s 17 -1.450265 2 H s @@ -86517,13 +87397,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.352696 1 O dzz 5 0.270665 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012052D+00 - MO Center= -1.4D-02, -1.5D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -1.4D-02, 1.8D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.704340 1 O dxy 14 0.304442 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.081191D+00 - MO Center= -1.5D-02, -1.2D-13, 1.3D-01, r^2= 6.2D-01 + MO Center= -1.5D-02, 1.5D-13, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.975127 1 O dzz 13 -0.667915 1 O dyy @@ -86536,9 +87416,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.282938845228 0.000000000000 1.495334899219 - 0.000000000000 6.895751083931 0.000000000000 - 1.495334899219 0.000000000000 5.612812238703 + 1.282938845054 0.000000000000 1.495334898994 + 0.000000000000 6.895751082845 0.000000000000 + 1.495334898994 0.000000000000 5.612812237790 Mulliken analysis of the total density -------------------------------------- @@ -86554,7 +87434,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.273663 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -86589,7 +87469,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 1.9000524778 Debye(s) DMX 0.6955871400 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7681509973 DMZEFC 0.0000000000 + DMZ -1.7681509972 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.9000524778 DEBYE(S) @@ -86609,8 +87489,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -86624,7 +87504,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 48.9s + Forming initial guess at 94.0s Loading old vectors from job with title : @@ -86632,7 +87512,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 48.9s + Starting SCF solution at 94.0s @@ -86647,55 +87527,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8212723739 1.18D-01 4.98D-02 45.9 - 2 -75.8221234627 8.69D-03 2.99D-03 45.9 - 3 -75.8221328681 6.90D-05 2.93D-05 45.9 - 4 -75.8221328686 1.79D-08 8.34D-09 46.0 + 1 -75.8212723738 1.18D-01 4.98D-02 93.3 + 2 -75.8221234626 8.69D-03 2.99D-03 93.4 + 3 -75.8221328680 6.90D-05 2.93D-05 93.5 + 4 -75.8221328686 1.79D-08 8.34D-09 93.6 Final RHF results ------------------ - Total SCF energy = -75.822132868638 - One-electron energy = -123.818511929297 - Two-electron energy = 38.270707405861 - Nuclear repulsion energy = 9.725671654798 + Total SCF energy = -75.822132868568 + One-electron energy = -123.818511930993 + Two-electron energy = 38.270707406576 + Nuclear repulsion energy = 9.725671655849 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5294 - 2 -1.3755 - 3 -0.7447 - 4 -0.5027 - 5 -0.4863 - 6 0.1489 - 7 0.3147 - 8 0.8963 - 9 1.1516 - 10 1.1793 - 11 1.3481 - 12 1.3749 - 13 1.6163 - 14 2.0125 - 15 2.0955 + 1 -20.5294 + 2 -1.3755 + 3 -0.7447 + 4 -0.5027 + 5 -0.4863 + 6 0.1489 + 7 0.3147 + 8 0.8963 + 9 1.1516 + 10 1.1793 + 11 1.3481 + 12 1.3749 + 13 1.6163 + 14 2.0125 + 15 2.0955 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.375462D+00 - MO Center= -2.2D-01, -2.4D-13, -1.1D-02, r^2= 4.4D-01 + MO Center= -2.2D-01, 1.6D-13, -1.1D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471493 1 O s 6 0.383603 1 O s 16 0.233754 2 H s 1 -0.211543 1 O s Vector 3 Occ=2.000000D+00 E=-7.447062D-01 - MO Center= 2.3D-01, 4.4D-14, -1.8D-02, r^2= 7.3D-01 + MO Center= 2.3D-01, 8.6D-14, -1.8D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497220 1 O px 7 0.262367 1 O px @@ -86703,20 +87583,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.197031 3 H s Vector 4 Occ=2.000000D+00 E=-5.026518D-01 - MO Center= 6.2D-02, -1.1D-13, 1.1D-01, r^2= 7.5D-01 + MO Center= 6.2D-02, -3.1D-13, 1.1D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.581657 1 O pz 9 0.456417 1 O pz 6 0.214104 1 O s Vector 5 Occ=2.000000D+00 E=-4.863209D-01 - MO Center= -3.6D-02, 8.9D-13, 7.9D-02, r^2= 6.0D-01 + MO Center= -3.6D-02, -3.8D-13, 7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640272 1 O py 8 0.510857 1 O py Vector 6 Occ=0.000000D+00 E= 1.488825D-01 - MO Center= 9.7D-01, -1.3D-14, -4.2D-01, r^2= 1.8D+00 + MO Center= 9.7D-01, 8.9D-14, -4.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.160453 3 H s 6 -0.986947 1 O s @@ -86725,7 +87605,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.188459 1 O pz 18 0.184252 3 H s Vector 7 Occ=0.000000D+00 E= 3.147102D-01 - MO Center= -1.1D+00, -1.8D-13, -3.2D-01, r^2= 2.1D+00 + MO Center= -1.1D+00, 2.2D-14, -3.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.186422 2 H s 6 -1.435105 1 O s @@ -86733,7 +87613,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.210224 1 O px Vector 8 Occ=0.000000D+00 E= 8.962984D-01 - MO Center= 1.0D+00, 4.2D-14, -4.6D-01, r^2= 1.2D+00 + MO Center= 1.0D+00, -5.9D-14, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.200568 3 H s 18 -1.130874 3 H s @@ -86742,7 +87622,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.186410 1 O dxz 2 0.160620 1 O s Vector 9 Occ=0.000000D+00 E= 1.151649D+00 - MO Center= 1.8D-01, -1.1D-12, 4.0D-01, r^2= 1.1D+00 + MO Center= 1.8D-01, 3.9D-13, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.960017 1 O pz 5 -0.813686 1 O pz @@ -86752,13 +87632,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.170024 1 O dzz 3 -0.168816 1 O px Vector 10 Occ=0.000000D+00 E= 1.179305D+00 - MO Center= -2.1D-02, 3.4D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= -2.1D-02, 2.2D-13, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036707 1 O py 4 -0.961870 1 O py Vector 11 Occ=0.000000D+00 E= 1.348140D+00 - MO Center= -1.3D-01, 7.0D-13, -1.1D-01, r^2= 1.4D+00 + MO Center= -1.3D-01, -3.5D-13, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.727244 1 O s 2 -1.314603 1 O s @@ -86768,17 +87648,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.343779 1 O dzz 13 -0.333330 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.374906D+00 - MO Center= 3.0D-02, -4.7D-14, 2.2D-01, r^2= 1.2D+00 + MO Center= 3.0D-02, -6.6D-14, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.667487 1 O px 17 0.620826 2 H s - 3 -0.620175 1 O px 16 0.592916 2 H s + 7 1.667487 1 O px 3 -0.620175 1 O px + 17 0.620826 2 H s 16 0.592916 2 H s 5 0.465536 1 O pz 19 -0.454253 3 H s 9 -0.409784 1 O pz 18 -0.406463 3 H s 12 0.336257 1 O dxz 2 -0.255855 1 O s Vector 13 Occ=0.000000D+00 E= 1.616262D+00 - MO Center= -5.7D-01, 8.1D-14, -9.9D-02, r^2= 8.6D-01 + MO Center= -5.7D-01, 3.6D-14, -9.9D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.211122 1 O s 17 -1.444787 2 H s @@ -86788,13 +87668,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.375656 1 O dzz 9 -0.237395 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012475D+00 - MO Center= -1.5D-02, -5.3D-16, 9.4D-02, r^2= 6.1D-01 + MO Center= -1.5D-02, 1.3D-14, 9.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.719010 1 O dxy 14 0.206694 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.095450D+00 - MO Center= -1.6D-02, -1.2D-13, 1.2D-01, r^2= 6.2D-01 + MO Center= -1.6D-02, 1.5D-13, 1.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.951725 1 O dzz 13 -0.719356 1 O dyy @@ -86807,9 +87687,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.059752549942 0.000000000000 1.465910666164 - 0.000000000000 7.049017553865 0.000000000000 - 1.465910666164 0.000000000000 5.989265003923 + 1.059752549799 0.000000000000 1.465910665916 + 0.000000000000 7.049017552431 0.000000000000 + 1.465910665916 0.000000000000 5.989265002633 Mulliken analysis of the total density -------------------------------------- @@ -86825,7 +87705,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.306835 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -86857,12 +87737,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7129949088 A.U. - Dipole moment 1.8122659893 Debye(s) + Dipole moment 1.8122659892 Debye(s) DMX 0.7799036368 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.6358662332 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8122659893 DEBYE(S) + Total dipole 1.8122659892 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -86880,8 +87760,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -86895,7 +87775,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 49.1s + Forming initial guess at 94.3s Loading old vectors from job with title : @@ -86903,7 +87783,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 49.1s + Starting SCF solution at 94.3s @@ -86918,55 +87798,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8292603917 1.20D-01 4.89D-02 46.0 - 2 -75.8301610227 9.38D-03 4.40D-03 46.0 - 3 -75.8301759894 8.16D-05 3.84D-05 46.1 - 4 -75.8301759901 2.21D-08 1.00D-08 46.1 + 1 -75.8292603916 1.20D-01 4.89D-02 93.6 + 2 -75.8301610226 9.38D-03 4.40D-03 93.7 + 3 -75.8301759894 8.16D-05 3.84D-05 93.8 + 4 -75.8301759900 2.21D-08 1.00D-08 93.9 Final RHF results ------------------ - Total SCF energy = -75.830175990088 - One-electron energy = -123.587767610642 - Two-electron energy = 38.199341687929 - Nuclear repulsion energy = 9.558249932625 + Total SCF energy = -75.830175990025 + One-electron energy = -123.587767612312 + Two-electron energy = 38.199341688671 + Nuclear repulsion energy = 9.558249933615 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5241 - 2 -1.3598 - 3 -0.7401 - 4 -0.4906 - 5 -0.4799 - 6 0.1405 - 7 0.3152 - 8 0.8799 - 9 1.1664 - 10 1.1837 - 11 1.3337 - 12 1.4122 - 13 1.5982 - 14 2.0144 - 15 2.1077 + 1 -20.5241 + 2 -1.3598 + 3 -0.7401 + 4 -0.4906 + 5 -0.4799 + 6 0.1405 + 7 0.3152 + 8 0.8799 + 9 1.1664 + 10 1.1837 + 11 1.3337 + 12 1.4122 + 13 1.5982 + 14 2.0144 + 15 2.1077 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.359804D+00 - MO Center= -2.1D-01, -2.6D-13, 3.3D-03, r^2= 4.5D-01 + MO Center= -2.1D-01, 1.6D-13, 3.3D-03, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471967 1 O s 6 0.393662 1 O s 16 0.226185 2 H s 1 -0.211670 1 O s Vector 3 Occ=2.000000D+00 E=-7.401442D-01 - MO Center= 2.3D-01, 4.1D-14, -1.9D-02, r^2= 7.5D-01 + MO Center= 2.3D-01, 8.4D-14, -1.9D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495665 1 O px 7 0.266664 1 O px @@ -86974,20 +87854,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.200565 3 H s Vector 4 Occ=2.000000D+00 E=-4.905502D-01 - MO Center= 5.0D-02, -2.3D-13, 1.1D-01, r^2= 7.3D-01 + MO Center= 5.0D-02, -3.9D-13, 1.1D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.590217 1 O pz 9 0.470184 1 O pz 6 0.197251 1 O s Vector 5 Occ=2.000000D+00 E=-4.799406D-01 - MO Center= -3.6D-02, 1.1D-12, 7.6D-02, r^2= 6.0D-01 + MO Center= -3.6D-02, -2.6D-13, 7.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638147 1 O py 8 0.513236 1 O py Vector 6 Occ=0.000000D+00 E= 1.404857D-01 - MO Center= 1.0D+00, -1.0D-14, -3.8D-01, r^2= 1.7D+00 + MO Center= 1.0D+00, 7.4D-14, -3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.145935 3 H s 6 -0.976153 1 O s @@ -86996,7 +87876,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.194727 3 H s 5 0.178728 1 O pz Vector 7 Occ=0.000000D+00 E= 3.152018D-01 - MO Center= -1.1D+00, -1.9D-13, -2.5D-01, r^2= 2.1D+00 + MO Center= -1.1D+00, 1.6D-14, -2.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.153339 2 H s 6 -1.401885 1 O s @@ -87004,7 +87884,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.210615 1 O px Vector 8 Occ=0.000000D+00 E= 8.799222D-01 - MO Center= 1.0D+00, 3.5D-15, -4.3D-01, r^2= 1.2D+00 + MO Center= 1.0D+00, -6.1D-14, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.200627 3 H s 18 -1.111863 3 H s @@ -87013,7 +87893,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.165036 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.166365D+00 - MO Center= 1.3D-01, -1.7D-12, 3.7D-01, r^2= 1.1D+00 + MO Center= 1.3D-01, 4.5D-13, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.961798 1 O pz 5 -0.859653 1 O pz @@ -87023,13 +87903,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.152692 1 O px Vector 10 Occ=0.000000D+00 E= 1.183653D+00 - MO Center= -2.1D-02, 7.2D-13, 8.7D-02, r^2= 1.1D+00 + MO Center= -2.1D-02, 2.2D-13, 8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035560 1 O py 4 -0.963336 1 O py Vector 11 Occ=0.000000D+00 E= 1.333667D+00 - MO Center= 6.7D-02, 9.1D-13, -1.9D-01, r^2= 1.4D+00 + MO Center= 6.7D-02, -4.8D-13, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.482987 1 O s 2 -1.323090 1 O s @@ -87039,7 +87919,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.358046 1 O dzz 13 -0.350986 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.412186D+00 - MO Center= -8.6D-02, -9.1D-14, 3.2D-01, r^2= 1.2D+00 + MO Center= -8.6D-02, -4.7D-15, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.848335 1 O px 6 -1.015253 1 O s @@ -87049,7 +87929,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.298099 3 H s 9 -0.240603 1 O pz Vector 13 Occ=0.000000D+00 E= 1.598238D+00 - MO Center= -5.9D-01, 1.0D-13, -7.4D-02, r^2= 8.8D-01 + MO Center= -5.9D-01, 3.5D-14, -7.4D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.229631 1 O s 17 -1.428360 2 H s @@ -87059,13 +87939,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.354869 1 O dxz 9 -0.202242 1 O pz Vector 14 Occ=0.000000D+00 E= 2.014373D+00 - MO Center= -1.5D-02, 1.2D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= -1.5D-02, 1.0D-14, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.727136 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.107708D+00 - MO Center= -1.7D-02, -1.2D-13, 1.1D-01, r^2= 6.2D-01 + MO Center= -1.7D-02, 1.5D-13, 1.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.928062 1 O dzz 13 -0.757429 1 O dyy @@ -87078,9 +87958,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.861171390102 0.000000000000 1.436486432972 - 0.000000000000 7.239782885032 0.000000000000 - 1.436486432972 0.000000000000 6.378611494930 + 0.861171389666 0.000000000000 1.436486432652 + 0.000000000000 7.239782883582 0.000000000000 + 1.436486432652 0.000000000000 6.378611493916 Mulliken analysis of the total density -------------------------------------- @@ -87096,7 +87976,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.342331 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -87124,16 +88004,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6800927627 A.U. DMX 0.3423307906 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5876527850 DMZEFC 0.0000000000 + DMZ -0.5876527849 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6800927627 A.U. - Dipole moment 1.7286364435 Debye(s) - DMX 0.8701246547 DMXEFC 0.0000000000 + Dipole moment 1.7286364434 Debye(s) + DMX 0.8701246549 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4936756807 DMZEFC 0.0000000000 + DMZ -1.4936756804 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7286364435 DEBYE(S) + Total dipole 1.7286364434 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -87151,8 +88031,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -87166,7 +88046,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 49.2s + Forming initial guess at 94.6s Loading old vectors from job with title : @@ -87174,7 +88054,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 49.2s + Starting SCF solution at 94.6s @@ -87189,55 +88069,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8372851011 1.22D-01 4.71D-02 46.2 - 2 -75.8382456754 1.02D-02 5.85D-03 46.2 - 3 -75.8382694639 1.01D-04 5.24D-05 46.2 - 4 -75.8382694645 1.84D-08 5.93D-09 46.3 + 1 -75.8372851011 1.22D-01 4.71D-02 93.9 + 2 -75.8382456753 1.02D-02 5.85D-03 94.0 + 3 -75.8382694638 1.01D-04 5.24D-05 94.1 + 4 -75.8382694644 1.84D-08 5.93D-09 94.2 Final RHF results ------------------ - Total SCF energy = -75.838269464482 - One-electron energy = -123.314841855590 - Two-electron energy = 38.111646641769 - Nuclear repulsion energy = 9.364925749338 + Total SCF energy = -75.838269464422 + One-electron energy = -123.314841857577 + Two-electron energy = 38.111646642637 + Nuclear repulsion energy = 9.364925750518 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5188 - 2 -1.3425 - 3 -0.7325 - 4 -0.4790 - 5 -0.4730 - 6 0.1307 - 7 0.3156 - 8 0.8645 - 9 1.1788 - 10 1.1884 - 11 1.3183 - 12 1.4583 - 13 1.5749 - 14 2.0179 - 15 2.1184 + 1 -20.5188 + 2 -1.3425 + 3 -0.7325 + 4 -0.4790 + 5 -0.4730 + 6 0.1307 + 7 0.3156 + 8 0.8645 + 9 1.1788 + 10 1.1884 + 11 1.3183 + 12 1.4583 + 13 1.5749 + 14 2.0179 + 15 2.1184 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.342485D+00 - MO Center= -2.1D-01, -2.9D-13, 1.7D-02, r^2= 4.6D-01 + MO Center= -2.1D-01, 1.5D-13, 1.7D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472324 1 O s 6 0.404607 1 O s 16 0.217387 2 H s 1 -0.211750 1 O s Vector 3 Occ=2.000000D+00 E=-7.325306D-01 - MO Center= 2.3D-01, 4.3D-14, -1.8D-02, r^2= 7.7D-01 + MO Center= 2.3D-01, 8.4D-14, -1.8D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.492705 1 O px 7 0.272330 1 O px @@ -87245,29 +88125,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.203098 3 H s Vector 4 Occ=2.000000D+00 E=-4.789914D-01 - MO Center= 3.7D-02, -5.3D-13, 1.1D-01, r^2= 7.1D-01 + MO Center= 3.7D-02, -5.7D-13, 1.1D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.597568 1 O pz 9 0.482833 1 O pz 6 0.177212 1 O s Vector 5 Occ=2.000000D+00 E=-4.729538D-01 - MO Center= -3.6D-02, 1.6D-12, 7.3D-02, r^2= 6.1D-01 + MO Center= -3.6D-02, 8.2D-15, 7.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635898 1 O py 8 0.515739 1 O py Vector 6 Occ=0.000000D+00 E= 1.307474D-01 - MO Center= 1.0D+00, -7.0D-15, -3.4D-01, r^2= 1.7D+00 + MO Center= 1.0D+00, 6.1D-14, -3.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.126215 3 H s 6 -0.966052 1 O s 7 -0.334494 1 O px 17 0.310656 2 H s - 9 0.266718 1 O pz 18 0.205752 3 H s - 3 -0.205597 1 O px 5 0.166456 1 O pz + 9 0.266718 1 O pz 3 -0.205597 1 O px + 18 0.205752 3 H s 5 0.166456 1 O pz Vector 7 Occ=0.000000D+00 E= 3.156246D-01 - MO Center= -1.1D+00, -2.0D-13, -1.8D-01, r^2= 2.1D+00 + MO Center= -1.1D+00, 4.1D-15, -1.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.113435 2 H s 6 -1.357310 1 O s @@ -87275,7 +88155,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.213227 1 O px Vector 8 Occ=0.000000D+00 E= 8.644721D-01 - MO Center= 1.0D+00, -7.2D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= 1.0D+00, -7.9D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.201441 3 H s 18 -1.095949 3 H s @@ -87283,7 +88163,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.179002 2 H s 3 0.175058 1 O px Vector 9 Occ=0.000000D+00 E= 1.178751D+00 - MO Center= 9.1D-02, -2.8D-12, 3.4D-01, r^2= 1.1D+00 + MO Center= 9.1D-02, 4.7D-13, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.967887 1 O pz 5 -0.893765 1 O pz @@ -87292,13 +88172,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.157036 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.188426D+00 - MO Center= -2.1D-02, 1.4D-12, 8.2D-02, r^2= 1.1D+00 + MO Center= -2.1D-02, 2.1D-13, 8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034344 1 O py 4 -0.964886 1 O py Vector 11 Occ=0.000000D+00 E= 1.318348D+00 - MO Center= 1.2D-01, 1.3D-12, -1.7D-01, r^2= 1.4D+00 + MO Center= 1.2D-01, -5.0D-13, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.337292 1 O s 2 -1.304944 1 O s @@ -87308,7 +88188,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.360843 1 O dzz 13 -0.358979 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.458287D+00 - MO Center= -5.8D-02, -1.1D-13, 3.1D-01, r^2= 1.3D+00 + MO Center= -5.8D-02, -5.7D-15, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.905061 1 O px 6 -1.115825 1 O s @@ -87318,23 +88198,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.251071 3 H s 9 -0.206876 1 O pz Vector 13 Occ=0.000000D+00 E= 1.574875D+00 - MO Center= -6.1D-01, 1.4D-13, -4.7D-02, r^2= 9.0D-01 + MO Center= -6.1D-01, 3.9D-14, -4.7D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.243944 1 O s 17 -1.411281 2 H s 2 -1.104875 1 O s 3 0.740652 1 O px 16 0.711697 2 H s 7 -0.638458 1 O px - 15 -0.401436 1 O dzz 13 -0.400437 1 O dyy + 13 -0.400437 1 O dyy 15 -0.401436 1 O dzz 12 0.287050 1 O dxz 18 -0.179744 3 H s Vector 14 Occ=0.000000D+00 E= 2.017924D+00 - MO Center= -1.6D-02, 2.7D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= -1.6D-02, 8.5D-15, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730852 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.118442D+00 - MO Center= -1.8D-02, -1.3D-13, 9.8D-02, r^2= 6.2D-01 + MO Center= -1.8D-02, 1.5D-13, 9.8D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.905352 1 O dzz 13 -0.783439 1 O dyy @@ -87347,9 +88227,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.687195365707 0.000000000000 1.407062199644 - 0.000000000000 7.468047077431 0.000000000000 - 1.407062199644 0.000000000000 6.780851711724 + 0.687195365336 0.000000000000 1.407062199301 + 0.000000000000 7.468047075644 0.000000000000 + 1.407062199301 0.000000000000 6.780851710308 Mulliken analysis of the total density -------------------------------------- @@ -87365,7 +88245,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.379596 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -87393,16 +88273,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6497326372 A.U. DMX 0.3795961047 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5273132818 DMZEFC 0.0000000000 + DMZ -0.5273132817 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6497326372 A.U. - Dipole moment 1.6514681185 Debye(s) - DMX 0.9648443511 DMXEFC 0.0000000000 + Dipole moment 1.6514681183 Debye(s) + DMX 0.9648443513 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3403068023 DMZEFC 0.0000000000 + DMZ -1.3403068020 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6514681185 DEBYE(S) + Total dipole 1.6514681183 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -87420,8 +88300,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -87435,7 +88315,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 49.4s + Forming initial guess at 94.9s Loading old vectors from job with title : @@ -87443,7 +88323,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 49.4s + Starting SCF solution at 94.9s @@ -87458,55 +88338,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8442581735 1.23D-01 4.45D-02 46.3 - 2 -75.8452855183 1.12D-02 7.28D-03 46.3 - 3 -75.8453222580 1.40D-04 7.07D-05 46.4 - 4 -75.8453222591 3.67D-08 1.56D-08 46.4 + 1 -75.8442581735 1.23D-01 4.45D-02 94.3 + 2 -75.8452855183 1.12D-02 7.28D-03 94.3 + 3 -75.8453222580 1.40D-04 7.07D-05 94.4 + 4 -75.8453222590 3.67D-08 1.56D-08 94.5 Final RHF results ------------------ - Total SCF energy = -75.845322259071 - One-electron energy = -123.007288319486 - Two-electron energy = 38.010292952809 - Nuclear repulsion energy = 9.151673107607 + Total SCF energy = -75.845322259021 + One-electron energy = -123.007288321770 + Two-electron energy = 38.010292953790 + Nuclear repulsion energy = 9.151673108960 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5136 - 2 -1.3239 - 3 -0.7221 - 4 -0.4682 - 5 -0.4655 - 6 0.1200 - 7 0.3158 - 8 0.8511 - 9 1.1889 - 10 1.1935 - 11 1.3038 - 12 1.5076 - 13 1.5461 - 14 2.0232 - 15 2.1279 + 1 -20.5136 + 2 -1.3239 + 3 -0.7221 + 4 -0.4682 + 5 -0.4655 + 6 0.1200 + 7 0.3158 + 8 0.8511 + 9 1.1889 + 10 1.1935 + 11 1.3038 + 12 1.5076 + 13 1.5461 + 14 2.0232 + 15 2.1279 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.323946D+00 - MO Center= -2.1D-01, -3.9D-13, 2.9D-02, r^2= 4.7D-01 + MO Center= -2.1D-01, 1.1D-13, 2.9D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472496 1 O s 6 0.416120 1 O s 1 -0.211820 1 O s 16 0.207759 2 H s Vector 3 Occ=2.000000D+00 E=-7.220888D-01 - MO Center= 2.3D-01, 4.4D-15, -1.4D-02, r^2= 8.0D-01 + MO Center= 2.3D-01, 3.0D-14, -1.4D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488431 1 O px 7 0.279149 1 O px @@ -87514,20 +88394,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.204844 3 H s Vector 4 Occ=2.000000D+00 E=-4.681944D-01 - MO Center= 2.3D-02, -6.9D-13, 1.0D-01, r^2= 7.0D-01 + MO Center= 2.3D-02, 3.8D-14, 1.0D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.603982 1 O pz 9 0.494190 1 O pz 6 0.154047 1 O s Vector 5 Occ=2.000000D+00 E=-4.654805D-01 - MO Center= -3.5D-02, 2.3D-12, 7.0D-02, r^2= 6.1D-01 + MO Center= -3.5D-02, -2.6D-13, 7.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633605 1 O py 8 0.518275 1 O py Vector 6 Occ=0.000000D+00 E= 1.200315D-01 - MO Center= 1.0D+00, -3.0D-14, -3.0D-01, r^2= 1.7D+00 + MO Center= 1.0D+00, 2.0D-14, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.102572 3 H s 6 -0.956173 1 O s @@ -87536,7 +88416,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.200045 1 O px 5 0.151257 1 O pz Vector 7 Occ=0.000000D+00 E= 3.157849D-01 - MO Center= -1.1D+00, -2.6D-13, -1.1D-01, r^2= 2.1D+00 + MO Center= -1.1D+00, -1.8D-14, -1.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.066917 2 H s 6 -1.302651 1 O s @@ -87544,7 +88424,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.217982 1 O px Vector 8 Occ=0.000000D+00 E= 8.511004D-01 - MO Center= 1.0D+00, -3.0D-13, -3.4D-01, r^2= 1.3D+00 + MO Center= 1.0D+00, -1.5D-13, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.203128 3 H s 18 -1.083762 3 H s @@ -87552,7 +88432,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.164686 1 O px Vector 9 Occ=0.000000D+00 E= 1.188870D+00 - MO Center= 5.7D-02, -5.3D-12, 3.0D-01, r^2= 1.1D+00 + MO Center= 5.7D-02, 7.7D-13, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.977080 1 O pz 5 -0.918195 1 O pz @@ -87560,13 +88440,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.306245 1 O s 16 0.183050 2 H s Vector 10 Occ=0.000000D+00 E= 1.193545D+00 - MO Center= -2.2D-02, 2.8D-12, 7.7D-02, r^2= 1.1D+00 + MO Center= -2.2D-02, -2.8D-13, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033103 1 O py 4 -0.966459 1 O py Vector 11 Occ=0.000000D+00 E= 1.303801D+00 - MO Center= 1.4D-01, 2.4D-12, -1.5D-01, r^2= 1.4D+00 + MO Center= 1.4D-01, -3.4D-13, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.224496 1 O s 2 -1.286431 1 O s @@ -87576,7 +88456,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.362686 1 O dzz 9 -0.347340 1 O pz Vector 12 Occ=0.000000D+00 E= 1.507624D+00 - MO Center= 9.7D-03, -1.7D-13, 2.9D-01, r^2= 1.3D+00 + MO Center= 9.7D-03, -2.1D-14, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.900525 1 O px 6 -0.931513 1 O s @@ -87586,7 +88466,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.221295 3 H s 9 -0.211047 1 O pz Vector 13 Occ=0.000000D+00 E= 1.546100D+00 - MO Center= -6.6D-01, 2.2D-13, -1.6D-02, r^2= 9.3D-01 + MO Center= -6.6D-01, 4.3D-14, -1.6D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.327989 1 O s 17 -1.452126 2 H s @@ -87596,13 +88476,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.180292 1 O dxz 18 -0.166856 3 H s Vector 14 Occ=0.000000D+00 E= 2.023196D+00 - MO Center= -1.6D-02, 5.4D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -1.6D-02, 1.4D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731574 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.127933D+00 - MO Center= -1.7D-02, -2.1D-13, 8.9D-02, r^2= 6.2D-01 + MO Center= -1.7D-02, 1.1D-13, 8.9D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.880913 1 O dzz 13 -0.793646 1 O dyy @@ -87615,9 +88495,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.537824476757 0.000000000000 1.377637966179 - 0.000000000000 7.733810131063 0.000000000000 - 1.377637966179 0.000000000000 7.195985654305 + 0.537824476448 0.000000000000 1.377637965814 + 0.000000000000 7.733810128912 0.000000000000 + 1.377637965814 0.000000000000 7.195985652463 Mulliken analysis of the total density -------------------------------------- @@ -87633,7 +88513,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.417607 0.000000 0.362914 1 0 1 0 0.000000 0.000000 0.000000 @@ -87658,19 +88538,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6228730839 A.U. + Dipole moment 0.6228730838 A.U. DMX 0.4176066134 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4621423970 DMZEFC 0.0000000000 + DMZ -0.4621423969 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6228730839 A.U. + Total dipole 0.6228730838 A.U. - Dipole moment 1.5831974276 Debye(s) - DMX 1.0614581576 DMXEFC 0.0000000000 + Dipole moment 1.5831974274 Debye(s) + DMX 1.0614581577 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1746576839 DMZEFC 0.0000000000 + DMZ -1.1746576836 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5831974276 DEBYE(S) + Total dipole 1.5831974274 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -87688,8 +88568,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -87703,7 +88583,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 49.5s + Forming initial guess at 95.4s Loading old vectors from job with title : @@ -87711,7 +88591,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 49.5s + Starting SCF solution at 95.4s @@ -87726,57 +88606,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7172898670 1.50D+00 5.44D-01 46.5 - 2 -75.8687158012 4.91D-01 1.88D-01 46.5 - 3 -75.8824990948 1.71D-01 6.39D-02 46.5 - 4 -75.8847776466 6.23D-03 2.14D-03 46.5 - 5 -75.8847814997 1.26D-05 7.46D-06 46.6 - 6 -75.8847814998 3.10D-08 1.17D-08 46.6 + 1 -75.7172898669 1.50D+00 5.44D-01 94.6 + 2 -75.8687158013 4.91D-01 1.88D-01 94.6 + 3 -75.8824990948 1.71D-01 6.39D-02 94.6 + 4 -75.8847776467 6.23D-03 2.14D-03 94.7 + 5 -75.8847814998 1.26D-05 7.46D-06 94.8 + 6 -75.8847814998 3.10D-08 1.17D-08 94.9 Final RHF results ------------------ - Total SCF energy = -75.884781499753 - One-electron energy = -122.081362060869 - Two-electron energy = 37.338450665638 - Nuclear repulsion energy = 8.858129895478 + Total SCF energy = -75.884781499802 + One-electron energy = -122.081362058608 + Two-electron energy = 37.338450664643 + Nuclear repulsion energy = 8.858129894164 - Time for solution = 0.2s + Time for solution = 0.4s Final eigenvalues ----------------- 1 - 1 -20.5916 - 2 -1.3723 - 3 -0.6724 - 4 -0.5525 - 5 -0.5134 - 6 0.1217 - 7 0.2982 - 8 0.8813 - 9 1.0927 - 10 1.1560 - 11 1.1930 - 12 1.3478 - 13 1.4636 - 14 2.0240 - 15 2.0557 + 1 -20.5916 + 2 -1.3723 + 3 -0.6724 + 4 -0.5525 + 5 -0.5134 + 6 0.1217 + 7 0.2982 + 8 0.8813 + 9 1.0927 + 10 1.1560 + 11 1.1930 + 12 1.3478 + 13 1.4636 + 14 2.0240 + 15 2.0557 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.372348D+00 - MO Center= -6.8D-02, -7.0D-14, -1.1D-01, r^2= 4.8D-01 + MO Center= -6.8D-02, 1.3D-13, -1.1D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465368 1 O s 6 0.422828 1 O s 1 -0.205488 1 O s 16 0.193276 2 H s Vector 3 Occ=2.000000D+00 E=-6.724036D-01 - MO Center= 7.3D-03, -7.5D-14, 1.5D-01, r^2= 6.9D-01 + MO Center= 7.3D-03, 1.0D-13, 1.5D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.476942 1 O pz 6 0.417845 1 O s @@ -87784,20 +88664,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.211427 1 O s 3 0.194285 1 O px Vector 4 Occ=2.000000D+00 E=-5.524849D-01 - MO Center= 1.8D-01, 1.7D-13, -1.7D-01, r^2= 9.5D-01 + MO Center= 1.8D-01, -3.0D-14, -1.7D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495888 1 O px 7 0.352571 1 O px 19 0.295168 3 H s 18 0.251898 3 H s Vector 5 Occ=2.000000D+00 E=-5.134039D-01 - MO Center= -2.4D-02, 3.5D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= -2.4D-02, -3.1D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649886 1 O py 8 0.500047 1 O py Vector 6 Occ=0.000000D+00 E= 1.217096D-01 - MO Center= 4.6D-01, -5.9D-14, -7.8D-01, r^2= 1.8D+00 + MO Center= 4.6D-01, 6.6D-15, -7.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.990674 3 H s 6 -0.744167 1 O s @@ -87806,7 +88686,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.237652 1 O px 18 0.173220 3 H s Vector 7 Occ=0.000000D+00 E= 2.982492D-01 - MO Center= -4.8D-01, 1.3D-14, -8.7D-01, r^2= 2.0D+00 + MO Center= -4.8D-01, -3.7D-15, -8.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.209848 2 H s 6 -1.124263 1 O s @@ -87814,7 +88694,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.407385 1 O pz 3 0.254454 1 O px Vector 8 Occ=0.000000D+00 E= 8.812542D-01 - MO Center= 7.3D-01, 1.7D-15, -8.4D-01, r^2= 1.3D+00 + MO Center= 7.3D-01, -1.3D-14, -8.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.367295 3 H s 18 -1.107726 3 H s @@ -87824,7 +88704,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.223429 2 H s Vector 9 Occ=0.000000D+00 E= 1.092724D+00 - MO Center= 1.7D-01, -2.5D-13, 5.9D-01, r^2= 1.3D+00 + MO Center= 1.7D-01, 7.9D-13, 5.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.942739 1 O s 2 -1.065206 1 O s @@ -87834,13 +88714,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.346595 1 O dzz 7 0.293826 1 O px Vector 10 Occ=0.000000D+00 E= 1.156010D+00 - MO Center= -2.0D-02, 7.6D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -2.0D-02, -9.6D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041415 1 O py 4 -0.955806 1 O py Vector 11 Occ=0.000000D+00 E= 1.192962D+00 - MO Center= -3.5D-01, -6.1D-13, -2.8D-02, r^2= 8.9D-01 + MO Center= -3.5D-01, 1.6D-13, -2.8D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.050675 1 O s 16 -1.009346 2 H s @@ -87850,7 +88730,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.202212 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.347797D+00 - MO Center= 1.5D-02, 2.2D-14, 3.6D-02, r^2= 1.2D+00 + MO Center= 1.5D-02, 4.1D-14, 3.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.063543 1 O px 3 -0.892907 1 O px @@ -87860,7 +88740,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.170037 3 H s Vector 13 Occ=0.000000D+00 E= 1.463607D+00 - MO Center= -1.8D-01, -9.2D-14, -2.9D-01, r^2= 1.3D+00 + MO Center= -1.8D-01, 3.5D-14, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.889101 1 O s 17 -1.531525 2 H s @@ -87870,13 +88750,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.322155 1 O dxx 19 0.261039 3 H s Vector 14 Occ=0.000000D+00 E= 2.024005D+00 - MO Center= -1.6D-02, 4.3D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -1.6D-02, 1.1D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.697887 1 O dyz 11 0.333880 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.055670D+00 - MO Center= -1.7D-02, 2.2D-13, 1.5D-01, r^2= 6.2D-01 + MO Center= -1.7D-02, 3.9D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.978413 1 O dxx 13 -0.580441 1 O dyy @@ -87885,13 +88765,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.323090468522 0.000000000000 1.576467926937 - 0.000000000000 7.570281010962 0.000000000000 - 1.576467926937 0.000000000000 2.247190542440 + 5.323090469551 0.000000000000 1.576467927087 + 0.000000000000 7.570281012931 0.000000000000 + 1.576467927087 0.000000000000 2.247190543381 Mulliken analysis of the total density -------------------------------------- @@ -87907,7 +88787,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.044618 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -87930,7 +88810,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1124016593 A.U. DMX 0.0446179679 DMXEFC 0.0000000000 @@ -87940,7 +88820,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 1.1124016593 A.U. Dipole moment 2.8274643600 Debye(s) - DMX 0.1134084196 DMXEFC 0.0000000000 + DMX 0.1134084194 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.8251890623 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -87962,8 +88842,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -87977,7 +88857,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 49.7s + Forming initial guess at 95.8s Loading old vectors from job with title : @@ -87985,7 +88865,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 49.7s + Starting SCF solution at 95.8s @@ -88000,55 +88880,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8890340416 1.37D-01 7.50D-02 46.7 - 2 -75.8905767821 1.16D-02 6.55D-03 46.7 - 3 -75.8905997598 7.80D-05 5.11D-05 46.7 - 4 -75.8905997605 7.96D-08 3.36D-08 46.8 + 1 -75.8890340416 1.37D-01 7.50D-02 95.0 + 2 -75.8905767822 1.16D-02 6.55D-03 95.0 + 3 -75.8905997599 7.80D-05 5.11D-05 95.1 + 4 -75.8905997606 7.96D-08 3.36D-08 95.2 Final RHF results ------------------ - Total SCF energy = -75.890599760536 - One-electron energy = -122.440419864473 - Two-electron energy = 37.503697828212 - Nuclear repulsion energy = 9.046122275725 + Total SCF energy = -75.890599760588 + One-electron energy = -122.440419862274 + Two-electron energy = 37.503697827244 + Nuclear repulsion energy = 9.046122274442 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5861 - 2 -1.3812 - 3 -0.6726 - 4 -0.5633 - 5 -0.5133 - 6 0.1312 - 7 0.3021 - 8 0.8829 - 9 1.0968 - 10 1.1570 - 11 1.2249 - 12 1.3864 - 13 1.4765 - 14 2.0231 - 15 2.0402 + 1 -20.5861 + 2 -1.3812 + 3 -0.6726 + 4 -0.5633 + 5 -0.5133 + 6 0.1312 + 7 0.3021 + 8 0.8829 + 9 1.0968 + 10 1.1570 + 11 1.2249 + 12 1.3864 + 13 1.4765 + 14 2.0231 + 15 2.0402 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.381206D+00 - MO Center= -8.0D-02, -6.5D-14, -1.1D-01, r^2= 4.7D-01 + MO Center= -8.0D-02, 1.2D-13, -1.1D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465686 1 O s 6 0.414070 1 O s 1 -0.205640 1 O s 16 0.198970 2 H s Vector 3 Occ=2.000000D+00 E=-6.726059D-01 - MO Center= 7.8D-03, -1.0D-13, 1.8D-01, r^2= 6.4D-01 + MO Center= 7.8D-03, 9.9D-14, 1.8D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.475444 1 O pz 6 0.409668 1 O s @@ -88056,7 +88936,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.240943 1 O px 2 0.200978 1 O s Vector 4 Occ=2.000000D+00 E=-5.632603D-01 - MO Center= 1.9D-01, 2.1D-13, -1.7D-01, r^2= 9.5D-01 + MO Center= 1.9D-01, -2.4D-14, -1.7D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.466863 1 O px 7 0.329905 1 O px @@ -88064,13 +88944,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.157672 1 O pz Vector 5 Occ=2.000000D+00 E=-5.132995D-01 - MO Center= -2.5D-02, 8.1D-15, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.5D-02, -3.0D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649136 1 O py 8 0.500814 1 O py Vector 6 Occ=0.000000D+00 E= 1.312128D-01 - MO Center= 4.8D-01, -6.5D-14, -7.8D-01, r^2= 1.8D+00 + MO Center= 4.8D-01, 6.9D-15, -7.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.013434 3 H s 6 -0.803923 1 O s @@ -88079,7 +88959,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.238100 1 O px 18 0.167113 3 H s Vector 7 Occ=0.000000D+00 E= 3.021238D-01 - MO Center= -5.2D-01, 1.4D-14, -8.4D-01, r^2= 2.0D+00 + MO Center= -5.2D-01, -4.1D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.197316 2 H s 6 -1.158248 1 O s @@ -88087,7 +88967,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.386316 1 O pz 3 0.258400 1 O px Vector 8 Occ=0.000000D+00 E= 8.828793D-01 - MO Center= 7.2D-01, -6.6D-17, -7.5D-01, r^2= 1.3D+00 + MO Center= 7.2D-01, -7.9D-15, -7.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.319344 3 H s 18 -1.080297 3 H s @@ -88097,7 +88977,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.228264 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.096810D+00 - MO Center= 1.8D-01, -2.2D-13, 5.9D-01, r^2= 1.3D+00 + MO Center= 1.8D-01, 8.2D-13, 5.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925808 1 O s 2 -1.054997 1 O s @@ -88107,13 +88987,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.312391 1 O px 17 -0.293311 2 H s Vector 10 Occ=0.000000D+00 E= 1.157026D+00 - MO Center= -2.0D-02, 4.9D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -2.0D-02, -9.4D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041087 1 O py 4 -0.956283 1 O py Vector 11 Occ=0.000000D+00 E= 1.224865D+00 - MO Center= -3.0D-01, -3.1D-13, 5.6D-02, r^2= 9.7D-01 + MO Center= -3.0D-01, 8.4D-14, 5.6D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.921718 1 O px 16 0.873700 2 H s @@ -88123,7 +89003,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.193267 2 H s 18 0.167671 3 H s Vector 12 Occ=0.000000D+00 E= 1.386444D+00 - MO Center= -3.3D-02, 1.6D-14, -4.9D-02, r^2= 1.1D+00 + MO Center= -3.3D-02, 7.3D-14, -4.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.918328 1 O px 3 -0.826012 1 O px @@ -88133,7 +89013,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.222760 1 O s 13 0.152619 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.476547D+00 - MO Center= -1.9D-01, -1.2D-13, -2.9D-01, r^2= 1.4D+00 + MO Center= -1.9D-01, 4.2D-14, -2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.095599 1 O s 17 -1.558137 2 H s @@ -88143,13 +89023,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.351998 1 O dxx 12 0.242711 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.023063D+00 - MO Center= -1.4D-02, 5.5D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= -1.4D-02, 1.7D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.670546 1 O dyz 11 0.451176 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.040242D+00 - MO Center= -1.6D-02, 2.0D-13, 1.4D-01, r^2= 6.2D-01 + MO Center= -1.6D-02, 2.9D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.990600 1 O dxx 13 -0.502133 1 O dyy @@ -88159,13 +89039,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.829247682335 0.000000000000 1.550966926877 - 0.000000000000 7.311060007341 0.000000000000 - 1.550966926877 0.000000000000 2.481812325007 + 4.829247683345 0.000000000000 1.550966927007 + 0.000000000000 7.311060009128 0.000000000000 + 1.550966927007 0.000000000000 2.481812325783 Mulliken analysis of the total density -------------------------------------- @@ -88181,7 +89061,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.049541 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -88204,17 +89084,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0902772596 A.U. - DMX 0.0495414560 DMXEFC 0.0000000000 + DMX 0.0495414559 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.0891511130 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0902772596 A.U. Dipole moment 2.7712293201 Debye(s) - DMX 0.1259227725 DMXEFC 0.0000000000 + DMX 0.1259227724 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.7683669193 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -88236,8 +89116,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -88251,7 +89131,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 49.9s + Forming initial guess at 96.1s Loading old vectors from job with title : @@ -88259,7 +89139,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 49.9s + Starting SCF solution at 96.1s @@ -88274,55 +89154,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8920467870 1.31D-01 6.96D-02 46.8 - 2 -75.8933563971 9.26D-03 4.48D-03 46.8 - 3 -75.8933685123 6.08D-05 3.27D-05 46.9 - 4 -75.8933685127 5.39D-08 1.96D-08 46.9 + 1 -75.8920467871 1.31D-01 6.96D-02 95.3 + 2 -75.8933563971 9.26D-03 4.48D-03 95.3 + 3 -75.8933685124 6.08D-05 3.27D-05 95.4 + 4 -75.8933685128 5.39D-08 1.96D-08 95.5 Final RHF results ------------------ - Total SCF energy = -75.893368512698 - One-electron energy = -122.778467035364 - Two-electron energy = 37.659669100904 - Nuclear repulsion energy = 9.225429421762 + Total SCF energy = -75.893368512755 + One-electron energy = -122.778467033281 + Two-electron energy = 37.659669099986 + Nuclear repulsion energy = 9.225429420540 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5807 - 2 -1.3888 - 3 -0.6748 - 4 -0.5723 - 5 -0.5129 - 6 0.1405 - 7 0.3056 - 8 0.8848 - 9 1.1002 - 10 1.1581 - 11 1.2459 - 12 1.4338 - 13 1.4892 - 14 2.0226 - 15 2.0229 + 1 -20.5807 + 2 -1.3888 + 3 -0.6748 + 4 -0.5723 + 5 -0.5129 + 6 0.1405 + 7 0.3056 + 8 0.8848 + 9 1.1002 + 10 1.1581 + 11 1.2459 + 12 1.4338 + 13 1.4892 + 14 2.0226 + 15 2.0229 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.388835D+00 - MO Center= -9.3D-02, -6.1D-14, -1.1D-01, r^2= 4.6D-01 + MO Center= -9.3D-02, 1.2D-13, -1.1D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466436 1 O s 6 0.405176 1 O s 1 -0.205949 1 O s 16 0.204854 2 H s Vector 3 Occ=2.000000D+00 E=-6.748020D-01 - MO Center= 1.8D-02, -1.3D-13, 1.8D-01, r^2= 6.2D-01 + MO Center= 1.8D-02, 9.7D-14, 1.8D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.458328 1 O pz 6 0.396015 1 O s @@ -88331,7 +89211,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.164862 1 O px Vector 4 Occ=2.000000D+00 E=-5.723211D-01 - MO Center= 1.9D-01, 2.5D-13, -1.5D-01, r^2= 9.5D-01 + MO Center= 1.9D-01, -1.6D-14, -1.5D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.426937 1 O px 7 0.301268 1 O px @@ -88339,13 +89219,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.231668 1 O pz 9 -0.198856 1 O pz Vector 5 Occ=2.000000D+00 E=-5.129451D-01 - MO Center= -2.6D-02, -5.2D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.6D-02, -2.8D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648494 1 O py 8 0.501482 1 O py Vector 6 Occ=0.000000D+00 E= 1.405342D-01 - MO Center= 5.1D-01, -6.7D-14, -7.7D-01, r^2= 1.8D+00 + MO Center= 5.1D-01, 6.2D-15, -7.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.037358 3 H s 6 -0.862551 1 O s @@ -88354,7 +89234,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.236847 1 O px 18 0.161127 3 H s Vector 7 Occ=0.000000D+00 E= 3.056414D-01 - MO Center= -5.5D-01, 1.8D-14, -8.2D-01, r^2= 2.0D+00 + MO Center= -5.5D-01, -6.4D-15, -8.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.189631 2 H s 6 -1.188991 1 O s @@ -88362,7 +89242,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.362979 1 O pz 3 0.260490 1 O px Vector 8 Occ=0.000000D+00 E= 8.847681D-01 - MO Center= 7.2D-01, -1.2D-15, -6.7D-01, r^2= 1.4D+00 + MO Center= 7.2D-01, -5.2D-15, -6.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.263925 3 H s 18 -1.059857 3 H s @@ -88372,23 +89252,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.224242 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.100243D+00 - MO Center= 2.0D-01, -1.1D-13, 5.9D-01, r^2= 1.3D+00 + MO Center= 2.0D-01, 7.8D-13, 5.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.863885 1 O s 2 -1.028585 1 O s 9 0.694769 1 O pz 5 -0.497151 1 O pz 13 -0.383650 1 O dyy 16 0.369869 2 H s 15 -0.358469 1 O dzz 10 -0.355974 1 O dxx - 19 -0.342245 3 H s 7 0.340745 1 O px + 7 0.340745 1 O px 19 -0.342245 3 H s Vector 10 Occ=0.000000D+00 E= 1.158128D+00 - MO Center= -2.0D-02, 3.4D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -2.0D-02, -9.0D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040818 1 O py 4 -0.956678 1 O py Vector 11 Occ=0.000000D+00 E= 1.245927D+00 - MO Center= -2.4D-01, -2.0D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.4D-01, 4.1D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.085170 1 O px 16 0.743766 2 H s @@ -88398,27 +89278,27 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.170335 3 H s 15 0.167297 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.433840D+00 - MO Center= -1.1D-01, 3.1D-14, -1.2D-01, r^2= 1.0D+00 + MO Center= -1.1D-01, 9.2D-14, -1.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.869021 2 H s 17 -0.847177 2 H s 7 -0.789783 1 O px 3 0.765770 1 O px 19 0.427392 3 H s 9 0.347554 1 O pz - 18 0.257896 3 H s 15 0.257388 1 O dzz + 15 0.257388 1 O dzz 18 0.257896 3 H s 5 0.228082 1 O pz 13 -0.219986 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.489200D+00 - MO Center= -1.8D-01, -1.7D-13, -3.0D-01, r^2= 1.4D+00 + MO Center= -1.8D-01, 6.5D-14, -3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.302486 1 O s 17 -1.559096 2 H s 9 -1.420396 1 O pz 2 -1.288827 1 O s - 5 0.618891 1 O pz 18 -0.523523 3 H s - 15 -0.521760 1 O dzz 10 -0.388815 1 O dxx + 5 0.618891 1 O pz 15 -0.521760 1 O dzz + 18 -0.523523 3 H s 10 -0.388815 1 O dxx 7 -0.381218 1 O px 12 0.233194 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.022604D+00 - MO Center= -1.7D-02, -1.0D-13, 1.4D-01, r^2= 6.2D-01 + MO Center= -1.7D-02, 1.0D-13, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.991862 1 O dxx 15 -0.534010 1 O dzz @@ -88426,7 +89306,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.169243 1 O s Vector 15 Occ=0.000000D+00 E= 2.022916D+00 - MO Center= -1.2D-02, 3.6D-13, 1.7D-01, r^2= 6.1D-01 + MO Center= -1.2D-02, -7.3D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.625039 1 O dyz 11 0.594692 1 O dxy @@ -88434,13 +89314,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.360010031592 0.000000000000 1.525465926680 - 0.000000000000 7.089337864953 0.000000000000 - 1.525465926680 0.000000000000 2.729327833361 + 4.360010032580 0.000000000000 1.525465926790 + 0.000000000000 7.089337866529 0.000000000000 + 1.525465926790 0.000000000000 2.729327833949 Mulliken analysis of the total density -------------------------------------- @@ -88456,7 +89336,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.058450 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -88479,7 +89359,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0627659310 A.U. DMX 0.0584495381 DMXEFC 0.0000000000 @@ -88489,7 +89369,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 1.0627659310 A.U. Dipole moment 2.7013019693 Debye(s) - DMX 0.1485650300 DMXEFC 0.0000000000 + DMX 0.1485650299 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.6972135179 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -88511,8 +89391,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -88526,7 +89406,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 50.0s + Forming initial guess at 96.4s Loading old vectors from job with title : @@ -88534,7 +89414,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 50.0s + Starting SCF solution at 96.4s @@ -88549,55 +89429,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8920163492 1.24D-01 6.10D-02 47.0 - 2 -75.8931369984 7.46D-03 3.07D-03 47.0 - 3 -75.8931432994 5.13D-05 2.06D-05 47.0 - 4 -75.8931432997 4.21D-08 1.94D-08 47.1 + 1 -75.8920163492 1.24D-01 6.10D-02 95.6 + 2 -75.8931369985 7.46D-03 3.07D-03 95.6 + 3 -75.8931432995 5.13D-05 2.06D-05 95.7 + 4 -75.8931432998 4.21D-08 1.94D-08 95.8 Final RHF results ------------------ - Total SCF energy = -75.893143299736 - One-electron energy = -123.087528191832 - Two-electron energy = 37.803260747093 - Nuclear repulsion energy = 9.391124145003 + Total SCF energy = -75.893143299795 + One-electron energy = -123.087528190427 + Two-electron energy = 37.803260746485 + Nuclear repulsion energy = 9.391124144147 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5753 - 2 -1.3950 - 3 -0.6798 - 4 -0.5782 - 5 -0.5123 - 6 0.1493 - 7 0.3086 - 8 0.8889 - 9 1.1030 - 10 1.1593 - 11 1.2586 - 12 1.4806 - 13 1.5001 - 14 2.0047 - 15 2.0233 + 1 -20.5753 + 2 -1.3950 + 3 -0.6798 + 4 -0.5782 + 5 -0.5123 + 6 0.1493 + 7 0.3086 + 8 0.8889 + 9 1.1030 + 10 1.1593 + 11 1.2586 + 12 1.4806 + 13 1.5001 + 14 2.0047 + 15 2.0233 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.395043D+00 - MO Center= -1.1D-01, -5.7D-14, -1.1D-01, r^2= 4.5D-01 + MO Center= -1.1D-01, 1.1D-13, -1.1D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467436 1 O s 6 0.396621 1 O s 16 0.210713 2 H s 1 -0.206394 1 O s Vector 3 Occ=2.000000D+00 E=-6.797612D-01 - MO Center= 4.1D-02, -1.5D-13, 1.6D-01, r^2= 6.2D-01 + MO Center= 4.1D-02, 8.9D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.423307 1 O pz 6 0.375683 1 O s @@ -88606,22 +89486,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.169598 1 O s Vector 4 Occ=2.000000D+00 E=-5.781527D-01 - MO Center= 1.8D-01, 2.8D-13, -1.1D-01, r^2= 9.4D-01 + MO Center= 1.8D-01, -2.0D-15, -1.1D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.374707 1 O px 5 -0.309809 1 O pz 7 0.266154 1 O px 18 0.259900 3 H s - 19 0.249271 3 H s 9 -0.248771 1 O pz + 9 -0.248771 1 O pz 19 0.249271 3 H s 6 -0.168315 1 O s Vector 5 Occ=2.000000D+00 E=-5.122925D-01 - MO Center= -2.7D-02, -7.8D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.7D-02, -2.7D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647922 1 O py 8 0.502092 1 O py Vector 6 Occ=0.000000D+00 E= 1.492776D-01 - MO Center= 5.3D-01, -7.2D-14, -7.5D-01, r^2= 1.9D+00 + MO Center= 5.3D-01, 7.2D-15, -7.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.062197 3 H s 6 -0.918404 1 O s @@ -88630,7 +89510,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.234388 1 O px 18 0.155526 3 H s Vector 7 Occ=0.000000D+00 E= 3.085700D-01 - MO Center= -5.8D-01, 2.1D-14, -7.9D-01, r^2= 2.1D+00 + MO Center= -5.8D-01, -8.3D-15, -7.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.184863 2 H s 6 -1.216285 1 O s @@ -88638,7 +89518,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.337798 1 O pz 3 0.260858 1 O px Vector 8 Occ=0.000000D+00 E= 8.888564D-01 - MO Center= 7.2D-01, -1.9D-15, -6.0D-01, r^2= 1.4D+00 + MO Center= 7.2D-01, -4.3D-15, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.209881 3 H s 18 -1.049509 3 H s @@ -88648,7 +89528,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.196635 1 O px 17 -0.173001 2 H s Vector 9 Occ=0.000000D+00 E= 1.103003D+00 - MO Center= 2.2D-01, -8.2D-14, 5.7D-01, r^2= 1.3D+00 + MO Center= 2.2D-01, 7.6D-13, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.769710 1 O s 2 -0.992208 1 O s @@ -88658,13 +89538,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.354656 1 O dzz 10 -0.339390 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.159319D+00 - MO Center= -2.0D-02, 3.0D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.0D-02, -8.7D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040583 1 O py 4 -0.957019 1 O py Vector 11 Occ=0.000000D+00 E= 1.258638D+00 - MO Center= -2.0D-01, -1.4D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -2.0D-01, 1.6D-14, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.188146 1 O px 6 -0.684980 1 O s @@ -88674,7 +89554,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.162290 3 H s Vector 12 Occ=0.000000D+00 E= 1.480611D+00 - MO Center= -2.6D-01, 6.6D-14, -2.0D-01, r^2= 9.1D-01 + MO Center= -2.6D-01, 8.3D-14, -2.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.083280 2 H s 16 -0.858438 2 H s @@ -88684,7 +89564,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.308366 1 O dyy 12 -0.263500 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.500137D+00 - MO Center= -8.6D-02, -1.9D-13, -2.6D-01, r^2= 1.4D+00 + MO Center= -8.6D-02, 9.3D-14, -2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.439958 1 O s 9 -1.434182 1 O pz @@ -88694,14 +89574,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.361418 2 H s 7 -0.272344 1 O px Vector 14 Occ=0.000000D+00 E= 2.004693D+00 - MO Center= -1.8D-02, 1.1D-13, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.8D-02, 6.6D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.973727 1 O dxx 15 -0.647094 1 O dzz 12 0.327473 1 O dxz 13 -0.281456 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.023274D+00 - MO Center= -9.6D-03, 1.2D-13, 1.6D-01, r^2= 6.1D-01 + MO Center= -9.6D-03, 1.9D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.550097 1 O dyz 11 0.769348 1 O dxy @@ -88709,13 +89589,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.915377516295 0.000000000000 1.499964926348 - 0.000000000000 6.905114583797 0.000000000000 - 1.499964926348 0.000000000000 2.989737067502 + 3.915377516518 0.000000000000 1.499964926394 + 0.000000000000 6.905114584854 0.000000000000 + 1.499964926394 0.000000000000 2.989737068336 Mulliken analysis of the total density -------------------------------------- @@ -88731,7 +89611,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.070598 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -88754,21 +89634,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0315027508 A.U. - DMX 0.0705982859 DMXEFC 0.0000000000 + DMX 0.0705982858 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.0290839649 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0315027508 A.U. - Dipole moment 2.6218382908 Debye(s) + Dipole moment 2.6218382907 Debye(s) DMX 0.1794443000 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.6156903039 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6218382908 DEBYE(S) + Total dipole 2.6218382907 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -88786,8 +89666,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -88801,7 +89681,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 50.2s + Forming initial guess at 96.7s Loading old vectors from job with title : @@ -88809,7 +89689,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 50.2s + Starting SCF solution at 96.7s @@ -88824,55 +89704,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8893789189 1.17D-01 5.13D-02 47.1 - 2 -75.8903489744 6.37D-03 2.78D-03 47.1 - 3 -75.8903527056 3.87D-05 1.60D-05 47.2 - 4 -75.8903527058 3.06D-08 1.19D-08 47.2 + 1 -75.8893789190 1.17D-01 5.13D-02 95.9 + 2 -75.8903489744 6.37D-03 2.78D-03 95.9 + 3 -75.8903527057 3.87D-05 1.60D-05 96.0 + 4 -75.8903527059 3.06D-08 1.19D-08 96.1 Final RHF results ------------------ - Total SCF energy = -75.890352705798 - One-electron energy = -123.359652853197 - Two-electron energy = 37.931347478218 - Nuclear repulsion energy = 9.537952669180 + Total SCF energy = -75.890352705855 + One-electron energy = -123.359652851971 + Two-electron energy = 37.931347477687 + Nuclear repulsion energy = 9.537952668429 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5700 - 2 -1.3996 - 3 -0.6877 - 4 -0.5798 - 5 -0.5113 - 6 0.1571 - 7 0.3108 - 8 0.8959 - 9 1.1051 - 10 1.1606 - 11 1.2662 - 12 1.5039 - 13 1.5217 - 14 1.9905 - 15 2.0237 + 1 -20.5700 + 2 -1.3996 + 3 -0.6877 + 4 -0.5798 + 5 -0.5113 + 6 0.1571 + 7 0.3108 + 8 0.8959 + 9 1.1051 + 10 1.1606 + 11 1.2662 + 12 1.5039 + 13 1.5217 + 14 1.9905 + 15 2.0237 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.399628D+00 - MO Center= -1.2D-01, -5.3D-14, -1.0D-01, r^2= 4.5D-01 + MO Center= -1.2D-01, 1.1D-13, -1.0D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468511 1 O s 6 0.389024 1 O s 16 0.216236 2 H s 1 -0.206950 1 O s Vector 3 Occ=2.000000D+00 E=-6.877208D-01 - MO Center= 7.2D-02, -1.6D-13, 1.2D-01, r^2= 6.3D-01 + MO Center= 7.2D-02, 7.9D-14, 1.2D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.403612 1 O px 5 0.374773 1 O pz @@ -88881,22 +89761,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.151319 1 O s Vector 4 Occ=2.000000D+00 E=-5.798397D-01 - MO Center= 1.6D-01, 3.0D-13, -6.0D-02, r^2= 9.3D-01 + MO Center= 1.6D-01, 1.6D-14, -6.0D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.380798 1 O pz 3 -0.315215 1 O px 9 0.293010 1 O pz 18 -0.249301 3 H s - 19 -0.228152 3 H s 7 -0.227713 1 O px + 7 -0.227713 1 O px 19 -0.228152 3 H s 6 0.205882 1 O s Vector 5 Occ=2.000000D+00 E=-5.112987D-01 - MO Center= -2.7D-02, -1.1D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.7D-02, -2.7D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647377 1 O py 8 0.502691 1 O py Vector 6 Occ=0.000000D+00 E= 1.571126D-01 - MO Center= 5.6D-01, -7.7D-14, -7.2D-01, r^2= 1.9D+00 + MO Center= 5.6D-01, 8.5D-15, -7.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.087523 3 H s 6 -0.969396 1 O s @@ -88905,7 +89785,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.231181 1 O px 18 0.150597 3 H s Vector 7 Occ=0.000000D+00 E= 3.107920D-01 - MO Center= -6.2D-01, 2.5D-14, -7.6D-01, r^2= 2.1D+00 + MO Center= -6.2D-01, -1.1D-14, -7.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.181585 2 H s 6 -1.240215 1 O s @@ -88913,7 +89793,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.311374 1 O pz 3 0.259640 1 O px Vector 8 Occ=0.000000D+00 E= 8.958681D-01 - MO Center= 7.2D-01, -2.2D-15, -5.4D-01, r^2= 1.4D+00 + MO Center= 7.2D-01, -4.8D-15, -5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.161924 3 H s 18 -1.049832 3 H s @@ -88923,7 +89803,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.210156 1 O s Vector 9 Occ=0.000000D+00 E= 1.105081D+00 - MO Center= 2.4D-01, -7.0D-14, 5.5D-01, r^2= 1.3D+00 + MO Center= 2.4D-01, 7.3D-13, 5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.646324 1 O s 2 -0.947590 1 O s @@ -88933,13 +89813,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.346499 1 O dzz 10 -0.320150 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.160608D+00 - MO Center= -1.9D-02, 3.0D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.9D-02, -8.3D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040353 1 O py 4 -0.957339 1 O py Vector 11 Occ=0.000000D+00 E= 1.266203D+00 - MO Center= -1.8D-01, -1.2D-13, 1.7D-01, r^2= 1.2D+00 + MO Center= -1.8D-01, 3.4D-15, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.259043 1 O px 6 -0.721155 1 O s @@ -88949,7 +89829,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.151137 3 H s Vector 12 Occ=0.000000D+00 E= 1.503916D+00 - MO Center= -2.8D-01, -1.9D-13, -3.8D-01, r^2= 1.4D+00 + MO Center= -2.8D-01, 6.1D-14, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.610744 1 O s 17 -1.733660 2 H s @@ -88959,7 +89839,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.460388 3 H s 13 -0.273740 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.521674D+00 - MO Center= -1.0D-01, 8.1D-14, -1.2D-01, r^2= 8.7D-01 + MO Center= -1.0D-01, 1.3D-13, -1.2D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.942895 2 H s 3 0.687418 1 O px @@ -88969,14 +89849,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 0.290262 1 O dzz 13 -0.272499 1 O dyy Vector 14 Occ=0.000000D+00 E= 1.990522D+00 - MO Center= -1.8D-02, 5.1D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.8D-02, 3.6D-16, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.927655 1 O dxx 15 -0.763899 1 O dzz 12 0.266046 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.023652D+00 - MO Center= -7.5D-03, 1.3D-13, 1.5D-01, r^2= 6.1D-01 + MO Center= -7.5D-03, 2.9D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.431589 1 O dyz 11 0.972476 1 O dxy @@ -88984,13 +89864,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.495350136443 0.000000000000 1.474463925878 - 0.000000000000 6.758390163873 0.000000000000 - 1.474463925878 0.000000000000 3.263040027430 + 3.495350136680 0.000000000000 1.474463925904 + 0.000000000000 6.758390164731 0.000000000000 + 1.474463925904 0.000000000000 3.263040028051 Mulliken analysis of the total density -------------------------------------- @@ -89029,17 +89909,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9977191238 A.U. - DMX 0.0853023530 DMXEFC 0.0000000000 + DMX 0.0853023529 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.9940658724 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9977191238 A.U. Dipole moment 2.5359682272 Debye(s) - DMX 0.2168185932 DMXEFC 0.0000000000 + DMX 0.2168185931 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.5266825181 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -89061,8 +89941,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -89076,7 +89956,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 50.4s + Forming initial guess at 97.0s Loading old vectors from job with title : @@ -89084,7 +89964,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 50.4s + Starting SCF solution at 97.0s @@ -89099,55 +89979,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8848870261 1.11D-01 4.34D-02 47.2 - 2 -75.8857403077 6.00D-03 2.50D-03 47.3 - 3 -75.8857433238 1.94D-05 6.30D-06 47.3 - 4 -75.8857433238 2.13D-08 9.14D-09 47.4 + 1 -75.8848870261 1.11D-01 4.34D-02 96.2 + 2 -75.8857403077 6.00D-03 2.50D-03 96.2 + 3 -75.8857433238 1.94D-05 6.30D-06 96.3 + 4 -75.8857433239 2.13D-08 9.14D-09 96.4 Final RHF results ------------------ - Total SCF energy = -75.885743323799 - One-electron energy = -123.587340959803 - Two-electron energy = 38.041003747534 - Nuclear repulsion energy = 9.660593888470 + Total SCF energy = -75.885743323851 + One-electron energy = -123.587340958822 + Two-electron energy = 38.041003747108 + Nuclear repulsion energy = 9.660593887864 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5649 - 2 -1.4024 - 3 -0.6980 - 4 -0.5774 - 5 -0.5099 - 6 0.1638 - 7 0.3123 - 8 0.9057 - 9 1.1065 - 10 1.1620 - 11 1.2706 - 12 1.5015 - 13 1.5491 - 14 1.9850 - 15 2.0235 + 1 -20.5649 + 2 -1.4024 + 3 -0.6980 + 4 -0.5774 + 5 -0.5099 + 6 0.1638 + 7 0.3123 + 8 0.9057 + 9 1.1065 + 10 1.1620 + 11 1.2706 + 12 1.5015 + 13 1.5491 + 14 1.9850 + 15 2.0235 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.402392D+00 - MO Center= -1.3D-01, -4.8D-14, -9.5D-02, r^2= 4.4D-01 + MO Center= -1.3D-01, 1.0D-13, -9.5D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469523 1 O s 6 0.383014 1 O s 16 0.221080 2 H s 1 -0.207588 1 O s Vector 3 Occ=2.000000D+00 E=-6.980051D-01 - MO Center= 1.0D-01, -1.5D-13, 7.5D-02, r^2= 6.6D-01 + MO Center= 1.0D-01, 6.8D-14, 7.5D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.439960 1 O px 6 0.325404 1 O s @@ -89155,22 +90035,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.245717 1 O px 9 0.153424 1 O pz Vector 4 Occ=2.000000D+00 E=-5.774432D-01 - MO Center= 1.3D-01, 3.0D-13, -5.7D-03, r^2= 9.0D-01 + MO Center= 1.3D-01, 3.5D-14, -5.7D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.437088 1 O pz 9 0.328208 1 O pz - 3 -0.257055 1 O px 18 -0.234765 3 H s - 6 0.233704 1 O s 19 -0.207989 3 H s + 3 -0.257055 1 O px 6 0.233704 1 O s + 18 -0.234765 3 H s 19 -0.207989 3 H s 7 -0.190961 1 O px Vector 5 Occ=2.000000D+00 E=-5.099205D-01 - MO Center= -2.8D-02, -1.3D-13, 1.0D-01, r^2= 5.9D-01 + MO Center= -2.8D-02, -2.7D-13, 1.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646809 1 O py 8 0.503332 1 O py Vector 6 Occ=0.000000D+00 E= 1.637571D-01 - MO Center= 6.0D-01, -8.0D-14, -6.9D-01, r^2= 1.9D+00 + MO Center= 6.0D-01, 9.9D-15, -6.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.112704 3 H s 6 -1.013274 1 O s @@ -89179,7 +90059,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.226251 1 O pz Vector 7 Occ=0.000000D+00 E= 3.122936D-01 - MO Center= -6.6D-01, 2.8D-14, -7.3D-01, r^2= 2.1D+00 + MO Center= -6.6D-01, -1.3D-14, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.178828 2 H s 6 -1.261118 1 O s @@ -89187,7 +90067,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.284424 1 O pz 3 0.256987 1 O px Vector 8 Occ=0.000000D+00 E= 9.057451D-01 - MO Center= 7.4D-01, -1.3D-15, -4.9D-01, r^2= 1.4D+00 + MO Center= 7.4D-01, -7.1D-15, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.124229 3 H s 18 -1.061017 3 H s @@ -89197,7 +90077,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.205976 1 O s Vector 9 Occ=0.000000D+00 E= 1.106466D+00 - MO Center= 2.7D-01, -6.6D-14, 5.3D-01, r^2= 1.2D+00 + MO Center= 2.7D-01, 6.8D-13, 5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.491326 1 O s 2 -0.893962 1 O s @@ -89207,13 +90087,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.334225 1 O dzz 10 -0.298081 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.162020D+00 - MO Center= -1.9D-02, 3.3D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.9D-02, -7.8D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040099 1 O py 4 -0.957674 1 O py Vector 11 Occ=0.000000D+00 E= 1.270607D+00 - MO Center= -1.9D-01, -1.3D-13, 1.9D-01, r^2= 1.2D+00 + MO Center= -1.9D-01, 1.9D-15, 1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.314803 1 O px 6 -0.825431 1 O s @@ -89222,7 +90102,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.548360 1 O pz 12 0.177164 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.501454D+00 - MO Center= -1.4D-01, -2.2D-13, -3.5D-01, r^2= 1.4D+00 + MO Center= -1.4D-01, 9.4D-14, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.781494 1 O s 17 -1.559888 2 H s @@ -89232,7 +90112,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.353183 1 O px 16 -0.313686 2 H s Vector 13 Occ=0.000000D+00 E= 1.549110D+00 - MO Center= -2.7D-01, 1.3D-13, -1.8D-01, r^2= 8.1D-01 + MO Center= -2.7D-01, 9.6D-14, -1.8D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.925399 2 H s 16 -0.883902 2 H s @@ -89242,14 +90122,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.335129 1 O pz 19 -0.265709 3 H s Vector 14 Occ=0.000000D+00 E= 1.985049D+00 - MO Center= -1.7D-02, -9.0D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.7D-02, 2.6D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.868700 1 O dzz 10 -0.850927 1 O dxx 12 -0.186898 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.023467D+00 - MO Center= -6.1D-03, 1.3D-13, 1.4D-01, r^2= 6.1D-01 + MO Center= -6.1D-03, 3.6D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.262404 1 O dyz 11 1.184103 1 O dxy @@ -89257,13 +90137,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.099927892035 0.000000000000 1.448962925273 - 0.000000000000 6.649164605181 0.000000000000 - 1.448962925273 0.000000000000 3.549236713145 + 3.099927892283 0.000000000000 1.448962925278 + 0.000000000000 6.649164605814 0.000000000000 + 1.448962925278 0.000000000000 3.549236713531 Mulliken analysis of the total density -------------------------------------- @@ -89302,7 +90182,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9622808452 A.U. DMX 0.1020154243 DMXEFC 0.0000000000 @@ -89312,7 +90192,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.9622808452 A.U. Dipole moment 2.4458924269 Debye(s) - DMX 0.2592993044 DMXEFC 0.0000000000 + DMX 0.2592993043 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.4321088863 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -89334,8 +90214,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -89349,7 +90229,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 50.5s + Forming initial guess at 97.3s Loading old vectors from job with title : @@ -89357,7 +90237,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 50.5s + Starting SCF solution at 97.3s @@ -89372,55 +90252,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8795008122 1.07D-01 4.26D-02 47.4 - 2 -75.8802682679 6.07D-03 2.25D-03 47.4 - 3 -75.8802714137 1.83D-05 8.75D-06 47.5 - 4 -75.8802714137 9.95D-08 4.35D-08 47.5 + 1 -75.8795008122 1.07D-01 4.26D-02 96.5 + 2 -75.8802682680 6.07D-03 2.25D-03 96.5 + 3 -75.8802714137 1.83D-05 8.75D-06 96.6 + 4 -75.8802714137 9.95D-08 4.35D-08 96.7 Final RHF results ------------------ - Total SCF energy = -75.880271413704 - One-electron energy = -123.764002612774 - Two-electron energy = 38.129711755704 - Nuclear repulsion energy = 9.754019443366 + Total SCF energy = -75.880271413745 + One-electron energy = -123.764002612098 + Two-electron energy = 38.129711755407 + Nuclear repulsion energy = 9.754019442946 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5600 - 2 -1.4031 - 3 -0.7094 - 4 -0.5717 - 5 -0.5081 - 6 0.1690 - 7 0.3131 - 8 0.9177 - 9 1.1073 - 10 1.1636 - 11 1.2732 - 12 1.4876 - 13 1.5669 - 14 1.9908 - 15 2.0223 + 1 -20.5600 + 2 -1.4031 + 3 -0.7094 + 4 -0.5717 + 5 -0.5081 + 6 0.1690 + 7 0.3131 + 8 0.9177 + 9 1.1073 + 10 1.1636 + 11 1.2732 + 12 1.4876 + 13 1.5669 + 14 1.9908 + 15 2.0223 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.403150D+00 - MO Center= -1.5D-01, -4.3D-14, -8.7D-02, r^2= 4.4D-01 + MO Center= -1.5D-01, 9.9D-14, -8.7D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470391 1 O s 6 0.379085 1 O s 16 0.224932 2 H s 1 -0.208271 1 O s Vector 3 Occ=2.000000D+00 E=-7.093593D-01 - MO Center= 1.3D-01, -1.3D-13, 4.0D-02, r^2= 6.7D-01 + MO Center= 1.3D-01, 6.0D-14, 4.0D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.463950 1 O px 6 0.303170 1 O s @@ -89428,7 +90308,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.256490 1 O px Vector 4 Occ=2.000000D+00 E=-5.716761D-01 - MO Center= 1.2D-01, 3.0D-13, 3.9D-02, r^2= 8.6D-01 + MO Center= 1.2D-01, 5.3D-14, 3.9D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.478585 1 O pz 9 0.355377 1 O pz @@ -89437,13 +90317,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.158849 1 O px Vector 5 Occ=2.000000D+00 E=-5.081111D-01 - MO Center= -2.9D-02, -1.7D-13, 1.0D-01, r^2= 5.9D-01 + MO Center= -2.9D-02, -2.7D-13, 1.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646168 1 O py 8 0.504069 1 O py Vector 6 Occ=0.000000D+00 E= 1.689611D-01 - MO Center= 6.4D-01, -8.1D-14, -6.6D-01, r^2= 2.0D+00 + MO Center= 6.4D-01, 1.2D-14, -6.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.136857 3 H s 6 -1.048000 1 O s @@ -89452,7 +90332,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.220089 1 O pz Vector 7 Occ=0.000000D+00 E= 3.131489D-01 - MO Center= -7.1D-01, 3.2D-14, -6.9D-01, r^2= 2.1D+00 + MO Center= -7.1D-01, -1.6D-14, -6.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.175919 2 H s 6 -1.279381 1 O s @@ -89460,7 +90340,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.257636 1 O pz 3 0.253103 1 O px Vector 8 Occ=0.000000D+00 E= 9.176707D-01 - MO Center= 7.7D-01, 2.2D-15, -4.5D-01, r^2= 1.4D+00 + MO Center= 7.7D-01, -1.3D-14, -4.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.101494 3 H s 18 -1.083037 3 H s @@ -89470,7 +90350,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.207886 1 O s Vector 9 Occ=0.000000D+00 E= 1.107261D+00 - MO Center= 2.9D-01, -6.9D-14, 5.0D-01, r^2= 1.2D+00 + MO Center= 2.9D-01, 6.0D-13, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.301010 1 O s 9 0.855542 1 O pz @@ -89480,13 +90360,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.317529 1 O dzz 10 -0.273298 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.163590D+00 - MO Center= -1.9D-02, 3.9D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.9D-02, -7.0D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039793 1 O py 4 -0.958063 1 O py Vector 11 Occ=0.000000D+00 E= 1.273224D+00 - MO Center= -2.1D-01, -1.5D-13, 2.2D-01, r^2= 1.2D+00 + MO Center= -2.1D-01, 2.7D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.362456 1 O px 6 -0.989869 1 O s @@ -89496,17 +90376,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.175826 1 O s Vector 12 Occ=0.000000D+00 E= 1.487597D+00 - MO Center= -6.1D-02, -2.1D-13, -3.4D-01, r^2= 1.4D+00 + MO Center= -6.1D-02, 1.1D-13, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.766889 1 O s 17 -1.391426 2 H s - 2 -1.384863 1 O s 9 -1.245822 1 O pz + 6 3.766889 1 O s 2 -1.384863 1 O s + 17 -1.391426 2 H s 9 -1.245822 1 O pz 10 -0.614168 1 O dxx 18 -0.504841 3 H s 15 -0.449256 1 O dzz 16 -0.422850 2 H s 5 0.410675 1 O pz 7 -0.225562 1 O px Vector 13 Occ=0.000000D+00 E= 1.566920D+00 - MO Center= -3.8D-01, 1.3D-13, -2.0D-01, r^2= 8.0D-01 + MO Center= -3.8D-01, 7.2D-14, -2.0D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.157356 2 H s 6 -1.041537 1 O s @@ -89516,14 +90396,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.379800 1 O pz 19 -0.228177 3 H s Vector 14 Occ=0.000000D+00 E= 1.990780D+00 - MO Center= -1.4D-02, -5.2D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.4D-02, 1.4D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.946144 1 O dzz 10 -0.751850 1 O dxx 13 -0.161537 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.022313D+00 - MO Center= -5.9D-03, 1.2D-13, 1.3D-01, r^2= 6.1D-01 + MO Center= -5.9D-03, 4.0D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.370026 1 O dxy 14 1.058034 1 O dyz @@ -89531,13 +90411,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.729110783074 0.000000000000 1.423461924531 - 0.000000000000 6.577437907722 0.000000000000 - 1.423461924531 0.000000000000 3.848327124648 + 2.729110783328 0.000000000000 1.423461924516 + 0.000000000000 6.577437908103 0.000000000000 + 1.423461924516 0.000000000000 3.848327124774 Mulliken analysis of the total density -------------------------------------- @@ -89576,17 +90456,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9257358673 A.U. DMX 0.1203737650 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9178763820 DMZEFC 0.0000000000 + DMZ -0.9178763821 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9257358673 A.U. Dipole moment 2.3530036563 Debye(s) - DMX 0.3059619047 DMXEFC 0.0000000000 + DMX 0.3059619046 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.3330266864 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -89608,8 +90488,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -89623,7 +90503,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 50.7s + Forming initial guess at 97.5s Loading old vectors from job with title : @@ -89631,7 +90511,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 50.7s + Starting SCF solution at 97.5s @@ -89646,63 +90526,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8742355190 1.04D-01 3.95D-02 47.5 - 2 -75.8749458582 6.19D-03 2.28D-03 47.6 - 3 -75.8749492539 2.09D-05 8.71D-06 47.6 - 4 -75.8749492540 1.53D-08 5.25D-09 47.6 + 1 -75.8742355190 1.04D-01 3.95D-02 96.7 + 2 -75.8749458582 6.19D-03 2.28D-03 96.8 + 3 -75.8749492540 2.09D-05 8.71D-06 96.9 + 4 -75.8749492540 1.53D-08 5.25D-09 97.0 Final RHF results ------------------ - Total SCF energy = -75.874949253986 - One-electron energy = -123.884422524980 - Two-electron energy = 38.195553551370 - Nuclear repulsion energy = 9.813919719624 + Total SCF energy = -75.874949254012 + One-electron energy = -123.884422524671 + Two-electron energy = 38.195553551227 + Nuclear repulsion energy = 9.813919719432 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5552 - 2 -1.4017 - 3 -0.7205 - 4 -0.5634 - 5 -0.5058 - 6 0.1725 - 7 0.3135 - 8 0.9298 - 9 1.1080 - 10 1.1654 - 11 1.2755 - 12 1.4645 - 13 1.5778 - 14 2.0057 - 15 2.0202 + 1 -20.5552 + 2 -1.4017 + 3 -0.7205 + 4 -0.5634 + 5 -0.5058 + 6 0.1725 + 7 0.3135 + 8 0.9298 + 9 1.1080 + 10 1.1654 + 11 1.2755 + 12 1.4645 + 13 1.5778 + 14 2.0057 + 15 2.0202 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.401746D+00 - MO Center= -1.6D-01, -3.8D-14, -7.7D-02, r^2= 4.4D-01 + MO Center= -1.6D-01, 9.6D-14, -7.7D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471091 1 O s 6 0.377513 1 O s 16 0.227530 2 H s 1 -0.208959 1 O s Vector 3 Occ=2.000000D+00 E=-7.204978D-01 - MO Center= 1.5D-01, -1.2D-13, 1.4D-02, r^2= 6.8D-01 + MO Center= 1.5D-01, 5.4D-14, 1.4D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.479093 1 O px 6 0.284683 1 O s - 16 -0.261819 2 H s 7 0.261808 1 O px + 7 0.261808 1 O px 16 -0.261819 2 H s 5 0.229352 1 O pz 18 0.161237 3 H s Vector 4 Occ=2.000000D+00 E=-5.633726D-01 - MO Center= 1.0D-01, 3.0D-13, 7.2D-02, r^2= 8.3D-01 + MO Center= 1.0D-01, 7.0D-14, 7.2D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.508818 1 O pz 9 0.377164 1 O pz @@ -89710,13 +90590,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.177199 3 H s 3 -0.162157 1 O px Vector 5 Occ=2.000000D+00 E=-5.058203D-01 - MO Center= -3.0D-02, -2.0D-13, 9.6D-02, r^2= 5.9D-01 + MO Center= -3.0D-02, -2.8D-13, 9.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645405 1 O py 8 0.504953 1 O py Vector 6 Occ=0.000000D+00 E= 1.724990D-01 - MO Center= 6.9D-01, -8.2D-14, -6.2D-01, r^2= 2.0D+00 + MO Center= 6.9D-01, 1.3D-14, -6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.158796 3 H s 6 -1.072199 1 O s @@ -89725,7 +90605,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.214639 1 O pz Vector 7 Occ=0.000000D+00 E= 3.134996D-01 - MO Center= -7.6D-01, 3.5D-14, -6.4D-01, r^2= 2.1D+00 + MO Center= -7.6D-01, -1.8D-14, -6.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.172223 2 H s 6 -1.295079 1 O s @@ -89733,7 +90613,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.248282 1 O px 9 0.231490 1 O pz Vector 8 Occ=0.000000D+00 E= 9.298357D-01 - MO Center= 8.1D-01, 1.1D-14, -4.4D-01, r^2= 1.3D+00 + MO Center= 8.1D-01, -2.4D-14, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.114179 3 H s 19 -1.097911 3 H s @@ -89743,7 +90623,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.215693 1 O s Vector 9 Occ=0.000000D+00 E= 1.108027D+00 - MO Center= 3.1D-01, -6.7D-14, 4.8D-01, r^2= 1.2D+00 + MO Center= 3.1D-01, 5.2D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.078021 1 O s 9 0.897288 1 O pz @@ -89753,13 +90633,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.293031 1 O dyy 3 -0.259813 1 O px Vector 10 Occ=0.000000D+00 E= 1.165368D+00 - MO Center= -1.8D-02, 4.5D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.8D-02, -6.1D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039409 1 O py 4 -0.958541 1 O py Vector 11 Occ=0.000000D+00 E= 1.275502D+00 - MO Center= -2.5D-01, -1.8D-13, 2.5D-01, r^2= 1.1D+00 + MO Center= -2.5D-01, 4.2D-15, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.404489 1 O px 6 -1.201530 1 O s @@ -89769,7 +90649,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.199811 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.464502D+00 - MO Center= 5.1D-04, -2.1D-13, -3.3D-01, r^2= 1.3D+00 + MO Center= 5.1D-04, 1.1D-13, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.665629 1 O s 2 -1.338302 1 O s @@ -89779,7 +90659,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.364980 1 O pz 19 -0.321864 3 H s Vector 13 Occ=0.000000D+00 E= 1.577789D+00 - MO Center= -4.6D-01, 1.0D-13, -2.1D-01, r^2= 8.1D-01 + MO Center= -4.6D-01, 5.6D-14, -2.1D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.520727 1 O s 17 -1.317074 2 H s @@ -89789,14 +90669,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.388406 1 O pz 9 -0.237434 1 O pz Vector 14 Occ=0.000000D+00 E= 2.005696D+00 - MO Center= -1.2D-02, -7.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.2D-02, 3.1D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.991706 1 O dzz 10 -0.644436 1 O dxx 13 -0.299140 1 O dyy 6 -0.209723 1 O s Vector 15 Occ=0.000000D+00 E= 2.020235D+00 - MO Center= -6.7D-03, 1.0D-13, 1.3D-01, r^2= 6.1D-01 + MO Center= -6.7D-03, 4.0D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.507093 1 O dxy 14 0.851837 1 O dyz @@ -89804,13 +90684,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.382898809557 0.000000000000 1.397960923653 - 0.000000000000 6.543210071495 0.000000000000 - 1.397960923653 0.000000000000 4.160311261938 + 2.382898809816 0.000000000000 1.397960923618 + 0.000000000000 6.543210071597 0.000000000000 + 1.397960923618 0.000000000000 4.160311261781 Mulliken analysis of the total density -------------------------------------- @@ -89849,7 +90729,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8883838091 A.U. DMX 0.1402053445 DMXEFC 0.0000000000 @@ -89858,12 +90738,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8883838091 A.U. - Dipole moment 2.2580634766 Debye(s) - DMX 0.3563691328 DMXEFC 0.0000000000 + Dipole moment 2.2580634767 Debye(s) + DMX 0.3563691327 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2297649440 DMZEFC 0.0000000000 + DMZ -2.2297649441 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2580634766 DEBYE(S) + Total dipole 2.2580634767 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -89881,8 +90761,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -89896,7 +90776,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 50.8s + Forming initial guess at 97.8s Loading old vectors from job with title : @@ -89904,7 +90784,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 50.8s + Starting SCF solution at 97.8s @@ -89919,55 +90799,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8699868051 1.04D-01 4.04D-02 47.7 - 2 -75.8706665217 5.72D-03 2.00D-03 47.7 - 3 -75.8706694668 1.61D-05 6.89D-06 47.7 - 4 -75.8706694668 2.72D-08 1.30D-08 47.8 + 1 -75.8699868051 1.04D-01 4.04D-02 97.0 + 2 -75.8706665217 5.72D-03 2.00D-03 97.1 + 3 -75.8706694668 1.61D-05 6.89D-06 97.2 + 4 -75.8706694668 2.72D-08 1.30D-08 97.3 Final RHF results ------------------ - Total SCF energy = -75.870669466808 - One-electron energy = -123.945170403182 - Two-electron energy = 38.237369422184 - Nuclear repulsion energy = 9.837131514189 + Total SCF energy = -75.870669466810 + One-electron energy = -123.945170403344 + Two-electron energy = 38.237369422267 + Nuclear repulsion energy = 9.837131514267 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5505 - 2 -1.3981 - 3 -0.7304 - 4 -0.5532 - 5 -0.5030 - 6 0.1742 - 7 0.3135 - 8 0.9392 - 9 1.1103 - 10 1.1674 - 11 1.2793 - 12 1.4373 - 13 1.5836 - 14 2.0177 - 15 2.0253 + 1 -20.5505 + 2 -1.3981 + 3 -0.7304 + 4 -0.5532 + 5 -0.5030 + 6 0.1742 + 7 0.3135 + 8 0.9392 + 9 1.1103 + 10 1.1674 + 11 1.2793 + 12 1.4373 + 13 1.5836 + 14 2.0177 + 15 2.0253 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.398071D+00 - MO Center= -1.7D-01, -3.2D-14, -6.5D-02, r^2= 4.4D-01 + MO Center= -1.7D-01, 9.4D-14, -6.5D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471649 1 O s 6 0.378328 1 O s 16 0.228668 2 H s 1 -0.209611 1 O s Vector 3 Occ=2.000000D+00 E=-7.303647D-01 - MO Center= 1.7D-01, -9.9D-14, -3.9D-03, r^2= 6.9D-01 + MO Center= 1.7D-01, 5.0D-14, -3.9D-03, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488428 1 O px 6 0.269293 1 O s @@ -89975,7 +90855,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.191814 1 O pz 18 0.175301 3 H s Vector 4 Occ=2.000000D+00 E=-5.532472D-01 - MO Center= 8.9D-02, 3.0D-13, 9.6D-02, r^2= 8.0D-01 + MO Center= 8.9D-02, 8.8D-14, 9.6D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.531317 1 O pz 9 0.395786 1 O pz @@ -89983,13 +90863,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.166515 3 H s Vector 5 Occ=2.000000D+00 E=-5.029962D-01 - MO Center= -3.1D-02, -2.4D-13, 9.2D-02, r^2= 6.0D-01 + MO Center= -3.1D-02, -2.9D-13, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644479 1 O py 8 0.506025 1 O py Vector 6 Occ=0.000000D+00 E= 1.741739D-01 - MO Center= 7.4D-01, -8.0D-14, -5.8D-01, r^2= 2.0D+00 + MO Center= 7.4D-01, 1.5D-14, -5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.177073 3 H s 6 -1.085570 1 O s @@ -89998,7 +90878,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.209541 1 O pz Vector 7 Occ=0.000000D+00 E= 3.135250D-01 - MO Center= -8.1D-01, 3.9D-14, -5.9D-01, r^2= 2.2D+00 + MO Center= -8.1D-01, -2.0D-14, -5.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.166898 2 H s 6 -1.307615 1 O s @@ -90006,7 +90886,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.242936 1 O px 9 0.206111 1 O pz Vector 8 Occ=0.000000D+00 E= 9.392037D-01 - MO Center= 8.6D-01, 3.0D-14, -4.5D-01, r^2= 1.2D+00 + MO Center= 8.6D-01, -4.3D-14, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.147420 3 H s 19 -1.112757 3 H s @@ -90016,7 +90896,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.165307 2 H s Vector 9 Occ=0.000000D+00 E= 1.110262D+00 - MO Center= 3.0D-01, -5.7D-14, 4.6D-01, r^2= 1.2D+00 + MO Center= 3.0D-01, 4.5D-13, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.932731 1 O pz 6 0.844356 1 O s @@ -90026,23 +90906,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.260885 1 O dyy 3 -0.251869 1 O px Vector 10 Occ=0.000000D+00 E= 1.167410D+00 - MO Center= -1.8D-02, 4.9D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.8D-02, -5.1D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038928 1 O py 4 -0.959140 1 O py Vector 11 Occ=0.000000D+00 E= 1.279311D+00 - MO Center= -3.0D-01, -2.1D-13, 2.9D-01, r^2= 1.1D+00 + MO Center= -3.0D-01, 4.9D-15, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.442792 1 O px 6 -1.441227 1 O s + 6 -1.441227 1 O s 7 1.442792 1 O px 17 0.849182 2 H s 16 0.729209 2 H s 5 0.546359 1 O pz 3 -0.506750 1 O px 19 -0.434269 3 H s 2 0.329302 1 O s 12 0.226211 1 O dxz 10 0.179450 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.437310D+00 - MO Center= 5.3D-02, -2.1D-13, -3.1D-01, r^2= 1.3D+00 + MO Center= 5.3D-02, 9.8D-14, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.521197 1 O s 2 -1.296063 1 O s @@ -90052,7 +90932,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.366283 1 O px 15 -0.364491 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.583648D+00 - MO Center= -5.1D-01, 7.5D-14, -2.0D-01, r^2= 8.3D-01 + MO Center= -5.1D-01, 4.6D-14, -2.0D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.851382 1 O s 17 -1.417260 2 H s @@ -90062,13 +90942,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.374710 1 O pz 9 -0.308631 1 O pz Vector 14 Occ=0.000000D+00 E= 2.017661D+00 - MO Center= -7.9D-03, 8.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -7.9D-03, 3.6D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.596847 1 O dxy 14 0.668909 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.025317D+00 - MO Center= -1.0D-02, -6.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.0D-02, 5.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010590 1 O dzz 10 -0.538540 1 O dxx @@ -90077,13 +90957,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.061291971485 0.000000000000 1.372459922638 - 0.000000000000 6.546481096500 0.000000000000 - 1.372459922638 0.000000000000 4.485189125015 + 2.061291971216 0.000000000000 1.372459922539 + 0.000000000000 6.546481096334 0.000000000000 + 1.372459922539 0.000000000000 4.485189125119 Mulliken analysis of the total density -------------------------------------- @@ -90122,21 +91002,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8503632047 A.U. + Dipole moment 0.8503632046 A.U. DMX 0.1615115616 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8348841808 DMZEFC 0.0000000000 + DMZ -0.8348841807 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8503632047 A.U. + Total dipole 0.8503632046 A.U. - Dipole moment 2.1614240092 Debye(s) + Dipole moment 2.1614240091 Debye(s) DMX 0.4105245442 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1220799575 DMZEFC 0.0000000000 + DMZ -2.1220799574 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1614240092 DEBYE(S) + Total dipole 2.1614240091 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -90154,8 +91034,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -90169,7 +91049,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 51.0s + Forming initial guess at 98.1s Loading old vectors from job with title : @@ -90177,7 +91057,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 51.0s + Starting SCF solution at 98.1s @@ -90192,55 +91072,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8673706805 1.04D-01 4.13D-02 47.8 - 2 -75.8680437075 3.28D-03 1.31D-03 47.8 - 3 -75.8680448514 8.14D-06 2.98D-06 47.9 - 4 -75.8680448514 9.41D-08 5.11D-08 47.9 + 1 -75.8673706804 1.04D-01 4.13D-02 97.3 + 2 -75.8680437074 3.28D-03 1.31D-03 97.4 + 3 -75.8680448514 8.14D-06 2.98D-06 97.4 + 4 -75.8680448514 9.41D-08 5.11D-08 97.5 Final RHF results ------------------ - Total SCF energy = -75.868044851376 - One-electron energy = -123.944884186531 - Two-electron energy = 38.254854440443 - Nuclear repulsion energy = 9.821984894712 + Total SCF energy = -75.868044851361 + One-electron energy = -123.944884187052 + Two-electron energy = 38.254854440676 + Nuclear repulsion energy = 9.821984895015 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5459 - 2 -1.3921 - 3 -0.7382 - 4 -0.5419 - 5 -0.4996 - 6 0.1738 - 7 0.3134 - 8 0.9421 - 9 1.1162 - 10 1.1698 - 11 1.2869 - 12 1.4108 - 13 1.5851 - 14 2.0151 - 15 2.0457 + 1 -20.5459 + 2 -1.3921 + 3 -0.7382 + 4 -0.5419 + 5 -0.4996 + 6 0.1738 + 7 0.3134 + 8 0.9421 + 9 1.1162 + 10 1.1698 + 11 1.2869 + 12 1.4108 + 13 1.5851 + 14 2.0151 + 15 2.0457 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.392070D+00 - MO Center= -1.8D-01, -2.5D-14, -5.3D-02, r^2= 4.4D-01 + MO Center= -1.8D-01, 9.2D-14, -5.3D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472113 1 O s 6 0.381370 1 O s 16 0.228194 2 H s 1 -0.210195 1 O s Vector 3 Occ=2.000000D+00 E=-7.381681D-01 - MO Center= 1.9D-01, -8.5D-14, -1.6D-02, r^2= 7.0D-01 + MO Center= 1.9D-01, 4.8D-14, -1.6D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493931 1 O px 7 0.264994 1 O px @@ -90248,7 +91128,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.185740 3 H s 5 0.159282 1 O pz Vector 4 Occ=2.000000D+00 E=-5.418758D-01 - MO Center= 8.0D-02, 3.1D-13, 1.1D-01, r^2= 7.8D-01 + MO Center= 8.0D-02, 1.1D-13, 1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.548602 1 O pz 9 0.412615 1 O pz @@ -90256,13 +91136,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.158040 3 H s Vector 5 Occ=2.000000D+00 E=-4.995881D-01 - MO Center= -3.1D-02, -2.9D-13, 8.8D-02, r^2= 6.0D-01 + MO Center= -3.1D-02, -3.0D-13, 8.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643357 1 O py 8 0.507316 1 O py Vector 6 Occ=0.000000D+00 E= 1.738351D-01 - MO Center= 7.9D-01, -7.7D-14, -5.4D-01, r^2= 2.0D+00 + MO Center= 7.9D-01, 1.6D-14, -5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.190125 3 H s 6 -1.089100 1 O s @@ -90271,7 +91151,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.204393 1 O pz Vector 7 Occ=0.000000D+00 E= 3.134059D-01 - MO Center= -8.7D-01, 4.2D-14, -5.4D-01, r^2= 2.2D+00 + MO Center= -8.7D-01, -2.0D-14, -5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.158802 2 H s 6 -1.315558 1 O s @@ -90279,7 +91159,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.237601 1 O px 9 0.181244 1 O pz Vector 8 Occ=0.000000D+00 E= 9.420962D-01 - MO Center= 9.1D-01, 6.2D-14, -4.7D-01, r^2= 1.1D+00 + MO Center= 9.1D-01, -7.1D-14, -4.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.168732 3 H s 19 -1.134900 3 H s @@ -90288,23 +91168,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.190222 1 O px Vector 9 Occ=0.000000D+00 E= 1.116240D+00 - MO Center= 2.8D-01, -3.8D-14, 4.5D-01, r^2= 1.1D+00 + MO Center= 2.8D-01, 4.1D-13, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.954580 1 O pz 7 0.828300 1 O px - 6 0.649017 1 O s 5 -0.648639 1 O pz + 5 -0.648639 1 O pz 6 0.649017 1 O s 16 0.593402 2 H s 2 -0.578617 1 O s 19 -0.314790 3 H s 15 -0.241101 1 O dzz 17 0.230960 2 H s 3 -0.227600 1 O px Vector 10 Occ=0.000000D+00 E= 1.169770D+00 - MO Center= -1.8D-02, 5.0D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.8D-02, -4.3D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038333 1 O py 4 -0.959883 1 O py Vector 11 Occ=0.000000D+00 E= 1.286898D+00 - MO Center= -3.4D-01, -2.3D-13, 3.1D-01, r^2= 1.1D+00 + MO Center= -3.4D-01, -3.8D-16, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.697489 1 O s 7 -1.479184 1 O px @@ -90314,7 +91194,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.262848 1 O dxz 10 -0.211817 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.410845D+00 - MO Center= 1.1D-01, -2.2D-13, -2.9D-01, r^2= 1.3D+00 + MO Center= 1.1D-01, 7.4D-14, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.340030 1 O s 2 -1.256736 1 O s @@ -90324,7 +91204,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.350227 1 O pz 15 -0.340786 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.585136D+00 - MO Center= -5.4D-01, 4.8D-14, -1.9D-01, r^2= 8.5D-01 + MO Center= -5.4D-01, 4.0D-14, -1.9D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.068040 1 O s 17 -1.475387 2 H s @@ -90334,13 +91214,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.348360 1 O pz 9 -0.332519 1 O pz Vector 14 Occ=0.000000D+00 E= 2.015142D+00 - MO Center= -9.2D-03, 6.0D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -9.2D-03, 3.3D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.652667 1 O dxy 14 0.516085 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.045692D+00 - MO Center= -1.1D-02, -5.3D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -1.1D-02, 6.6D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010272 1 O dzz 13 -0.521931 1 O dyy @@ -90353,9 +91233,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.764290268859 0.000000000000 1.346958921487 - 0.000000000000 6.587250982737 0.000000000000 - 1.346958921487 0.000000000000 4.822960713879 + 1.764290268629 0.000000000000 1.346958921368 + 0.000000000000 6.587250982304 0.000000000000 + 1.346958921368 0.000000000000 4.822960713676 Mulliken analysis of the total density -------------------------------------- @@ -90399,7 +91279,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8117419851 A.U. DMX 0.1844240839 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7905142679 DMZEFC 0.0000000000 + DMZ -0.7905142678 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8117419851 A.U. @@ -90426,8 +91306,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -90441,7 +91321,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 51.1s + Forming initial guess at 98.4s Loading old vectors from job with title : @@ -90449,7 +91329,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 51.1s + Starting SCF solution at 98.4s @@ -90464,55 +91344,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8666191022 1.06D-01 4.23D-02 47.9 - 2 -75.8673022522 5.37D-03 2.56D-03 48.0 - 3 -75.8673045286 2.44D-05 8.96D-06 48.0 - 4 -75.8673045286 2.00D-08 7.69D-09 48.1 + 1 -75.8666191022 1.06D-01 4.23D-02 97.6 + 2 -75.8673022521 5.37D-03 2.56D-03 97.6 + 3 -75.8673045285 2.44D-05 8.96D-06 97.7 + 4 -75.8673045286 2.00D-08 7.69D-09 97.8 Final RHF results ------------------ - Total SCF energy = -75.867304528643 - One-electron energy = -123.884369626402 - Two-electron energy = 38.248573452397 - Nuclear repulsion energy = 9.768491645361 + Total SCF energy = -75.867304528611 + One-electron energy = -123.884369627309 + Two-electron energy = 38.248573452791 + Nuclear repulsion energy = 9.768491645907 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5412 - 2 -1.3838 - 3 -0.7433 - 4 -0.5297 - 5 -0.4956 - 6 0.1714 - 7 0.3133 - 8 0.9364 - 9 1.1271 - 10 1.1725 - 11 1.3003 - 12 1.3881 - 13 1.5823 - 14 2.0132 - 15 2.0645 + 1 -20.5412 + 2 -1.3838 + 3 -0.7433 + 4 -0.5297 + 5 -0.4956 + 6 0.1714 + 7 0.3133 + 8 0.9364 + 9 1.1271 + 10 1.1725 + 11 1.3003 + 12 1.3881 + 13 1.5823 + 14 2.0132 + 15 2.0645 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.383759D+00 - MO Center= -1.9D-01, -1.8D-14, -4.0D-02, r^2= 4.5D-01 + MO Center= -1.9D-01, 9.3D-14, -4.0D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472528 1 O s 6 0.386350 1 O s 16 0.226024 2 H s 1 -0.210686 1 O s Vector 3 Occ=2.000000D+00 E=-7.433481D-01 - MO Center= 2.0D-01, -7.2D-14, -2.3D-02, r^2= 7.1D-01 + MO Center= 2.0D-01, 4.5D-14, -2.3D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496782 1 O px 7 0.265701 1 O px @@ -90520,7 +91400,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.193532 3 H s Vector 4 Occ=2.000000D+00 E=-5.297355D-01 - MO Center= 7.1D-02, 3.3D-13, 1.2D-01, r^2= 7.6D-01 + MO Center= 7.1D-02, 1.3D-13, 1.2D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.562313 1 O pz 9 0.428363 1 O pz @@ -90528,13 +91408,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.150995 3 H s Vector 5 Occ=2.000000D+00 E=-4.955527D-01 - MO Center= -3.1D-02, -3.6D-13, 8.5D-02, r^2= 6.0D-01 + MO Center= -3.1D-02, -3.2D-13, 8.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642023 1 O py 8 0.508843 1 O py Vector 6 Occ=0.000000D+00 E= 1.714037D-01 - MO Center= 8.4D-01, -7.3D-14, -4.9D-01, r^2= 1.9D+00 + MO Center= 8.4D-01, 1.6D-14, -4.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.196582 3 H s 6 -1.084909 1 O s @@ -90543,7 +91423,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.198752 1 O pz 18 0.154187 3 H s Vector 7 Occ=0.000000D+00 E= 3.132860D-01 - MO Center= -9.2D-01, 4.5D-14, -4.8D-01, r^2= 2.2D+00 + MO Center= -9.2D-01, -2.0D-14, -4.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.146609 2 H s 6 -1.316843 1 O s @@ -90551,7 +91431,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.232892 1 O px 9 0.156369 1 O pz Vector 8 Occ=0.000000D+00 E= 9.363935D-01 - MO Center= 9.3D-01, 1.1D-13, -4.7D-01, r^2= 1.1D+00 + MO Center= 9.3D-01, -1.0D-13, -4.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.167831 3 H s 19 -1.149345 3 H s @@ -90560,7 +91440,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.163596 1 O pz Vector 9 Occ=0.000000D+00 E= 1.127135D+00 - MO Center= 2.5D-01, 3.4D-15, 4.4D-01, r^2= 1.1D+00 + MO Center= 2.5D-01, 4.3D-13, 4.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.961490 1 O pz 7 0.805597 1 O px @@ -90570,13 +91450,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.214888 1 O dzz 10 -0.199057 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.172503D+00 - MO Center= -1.8D-02, 4.4D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.8D-02, -3.8D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037620 1 O py 4 -0.960780 1 O py Vector 11 Occ=0.000000D+00 E= 1.300266D+00 - MO Center= -3.6D-01, -2.4D-13, 3.2D-01, r^2= 1.1D+00 + MO Center= -3.6D-01, -7.7D-15, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.009658 1 O s 7 -1.502576 1 O px @@ -90586,7 +91466,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.254666 1 O dxx 19 0.209815 3 H s Vector 12 Occ=0.000000D+00 E= 1.388050D+00 - MO Center= 1.7D-01, -2.2D-13, -2.5D-01, r^2= 1.3D+00 + MO Center= 1.7D-01, 4.1D-14, -2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.079981 1 O s 2 -1.203671 1 O s @@ -90596,7 +91476,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.373805 1 O pz 15 -0.324046 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.582313D+00 - MO Center= -5.7D-01, 2.5D-14, -1.7D-01, r^2= 8.7D-01 + MO Center= -5.7D-01, 3.8D-14, -1.7D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.205736 1 O s 17 -1.505556 2 H s @@ -90606,13 +91486,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.326357 1 O pz 15 -0.317512 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.013179D+00 - MO Center= -1.0D-02, 4.3D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.0D-02, 2.9D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.686928 1 O dxy 14 0.390072 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.064527D+00 - MO Center= -1.2D-02, -3.1D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= -1.2D-02, 7.9D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.997324 1 O dzz 13 -0.606056 1 O dyy @@ -90626,9 +91506,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.491893701677 0.000000000000 1.321457920200 - 0.000000000000 6.665519730207 0.000000000000 - 1.321457920200 0.000000000000 5.173626028530 + 1.491893701483 0.000000000000 1.321457920060 + 0.000000000000 6.665519729480 0.000000000000 + 1.321457920060 0.000000000000 5.173626027996 Mulliken analysis of the total density -------------------------------------- @@ -90699,8 +91579,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -90714,7 +91594,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 51.2s + Forming initial guess at 98.6s Loading old vectors from job with title : @@ -90722,7 +91602,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 51.2s + Starting SCF solution at 98.6s @@ -90737,55 +91617,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8675597129 1.08D-01 4.31D-02 48.1 - 2 -75.8682689848 7.27D-03 3.08D-03 48.1 - 3 -75.8682741201 4.42D-05 1.75D-05 48.2 - 4 -75.8682741204 5.64D-08 2.42D-08 48.2 + 1 -75.8675597129 1.08D-01 4.31D-02 97.8 + 2 -75.8682689847 7.27D-03 3.08D-03 97.9 + 3 -75.8682741201 4.42D-05 1.75D-05 98.0 + 4 -75.8682741203 5.64D-08 2.42D-08 98.1 Final RHF results ------------------ - Total SCF energy = -75.868274120358 - One-electron energy = -123.766489273853 - Two-electron energy = 38.219885841792 - Nuclear repulsion energy = 9.678329311703 + Total SCF energy = -75.868274120311 + One-electron energy = -123.766489275162 + Two-electron energy = 38.219885842351 + Nuclear repulsion energy = 9.678329312500 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5365 - 2 -1.3732 - 3 -0.7455 - 4 -0.5172 - 5 -0.4909 - 6 0.1669 - 7 0.3132 - 8 0.9233 - 9 1.1413 - 10 1.1756 - 11 1.3189 - 12 1.3720 - 13 1.5751 - 14 2.0122 - 15 2.0810 + 1 -20.5365 + 2 -1.3732 + 3 -0.7455 + 4 -0.5172 + 5 -0.4909 + 6 0.1669 + 7 0.3132 + 8 0.9233 + 9 1.1413 + 10 1.1756 + 11 1.3189 + 12 1.3720 + 13 1.5751 + 14 2.0122 + 15 2.0810 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.373224D+00 - MO Center= -1.9D-01, -9.0D-15, -2.6D-02, r^2= 4.5D-01 + MO Center= -1.9D-01, 9.4D-14, -2.6D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472918 1 O s 6 0.392935 1 O s 16 0.222163 2 H s 1 -0.211077 1 O s Vector 3 Occ=2.000000D+00 E=-7.455428D-01 - MO Center= 2.0D-01, -6.1D-14, -2.6D-02, r^2= 7.3D-01 + MO Center= 2.0D-01, 4.4D-14, -2.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497670 1 O px 7 0.266984 1 O px @@ -90793,20 +91673,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.199320 3 H s Vector 4 Occ=2.000000D+00 E=-5.172348D-01 - MO Center= 6.2D-02, 3.6D-13, 1.2D-01, r^2= 7.4D-01 + MO Center= 6.2D-02, 1.6D-13, 1.2D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.573510 1 O pz 9 0.443327 1 O pz 6 0.237209 1 O s 18 -0.155925 3 H s Vector 5 Occ=2.000000D+00 E=-4.908595D-01 - MO Center= -3.2D-02, -4.4D-13, 8.2D-02, r^2= 6.0D-01 + MO Center= -3.2D-02, -3.5D-13, 8.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640476 1 O py 8 0.510600 1 O py Vector 6 Occ=0.000000D+00 E= 1.668959D-01 - MO Center= 8.9D-01, -6.7D-14, -4.5D-01, r^2= 1.9D+00 + MO Center= 8.9D-01, 1.6D-14, -4.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.195600 3 H s 6 -1.075670 1 O s @@ -90815,7 +91695,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.192153 1 O pz 18 0.162175 3 H s Vector 7 Occ=0.000000D+00 E= 3.132417D-01 - MO Center= -9.7D-01, 4.8D-14, -4.1D-01, r^2= 2.2D+00 + MO Center= -9.7D-01, -1.8D-14, -4.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.129069 2 H s 6 -1.309308 1 O s @@ -90823,33 +91703,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.229416 1 O px Vector 8 Occ=0.000000D+00 E= 9.232837D-01 - MO Center= 9.4D-01, 1.5D-13, -4.6D-01, r^2= 1.1D+00 + MO Center= 9.4D-01, -1.2D-13, -4.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.152782 3 H s 18 -1.149710 3 H s + 18 -1.149710 3 H s 19 1.152782 3 H s 7 -0.271151 1 O px 16 -0.222989 2 H s 12 0.203983 1 O dxz 3 0.202897 1 O px 6 -0.194778 1 O s 2 0.184567 1 O s 17 -0.164491 2 H s Vector 9 Occ=0.000000D+00 E= 1.141350D+00 - MO Center= 2.1D-01, 9.2D-14, 4.2D-01, r^2= 1.1D+00 + MO Center= 2.1D-01, 5.1D-13, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.961442 1 O pz 5 -0.771477 1 O pz 7 0.719197 1 O px 6 0.526362 1 O s 16 0.491492 2 H s 2 -0.462801 1 O s - 15 -0.194210 1 O dzz 10 -0.193852 1 O dxx - 17 0.176686 2 H s 13 -0.176229 1 O dyy + 10 -0.193852 1 O dxx 15 -0.194210 1 O dzz + 13 -0.176229 1 O dyy 17 0.176686 2 H s Vector 10 Occ=0.000000D+00 E= 1.175648D+00 - MO Center= -1.8D-02, 3.4D-13, 9.6D-02, r^2= 1.1D+00 + MO Center= -1.8D-02, -4.0D-13, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036788 1 O py 4 -0.961831 1 O py Vector 11 Occ=0.000000D+00 E= 1.318906D+00 - MO Center= -3.6D-01, -3.0D-13, 2.6D-01, r^2= 1.1D+00 + MO Center= -3.6D-01, -1.3D-14, 2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.591838 1 O s 7 -1.411109 1 O px @@ -90859,7 +91739,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.228821 3 H s 15 -0.189053 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.372026D+00 - MO Center= 2.4D-01, -1.6D-13, -1.6D-01, r^2= 1.3D+00 + MO Center= 2.4D-01, -7.0D-16, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.489503 1 O s 2 -1.057840 1 O s @@ -90869,7 +91749,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.343250 2 H s 15 -0.292223 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.575078D+00 - MO Center= -6.0D-01, 2.8D-15, -1.5D-01, r^2= 8.9D-01 + MO Center= -6.0D-01, 3.6D-14, -1.5D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.290916 1 O s 17 -1.517496 2 H s @@ -90879,13 +91759,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.344856 1 O dzz 9 -0.301944 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012189D+00 - MO Center= -1.1D-02, 2.7D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -1.1D-02, 2.6D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.707840 1 O dxy 14 0.285263 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.080972D+00 - MO Center= -1.3D-02, -5.9D-15, 1.3D-01, r^2= 6.2D-01 + MO Center= -1.3D-02, 9.1D-14, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.977200 1 O dzz 13 -0.673046 1 O dyy @@ -90898,9 +91778,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.244102269941 0.000000000000 1.295956918776 - 0.000000000000 6.781287338909 0.000000000000 - 1.295956918776 0.000000000000 5.537185068968 + 1.244102269780 0.000000000000 1.295956918616 + 0.000000000000 6.781287337860 0.000000000000 + 1.295956918616 0.000000000000 5.537185068080 Mulliken analysis of the total density -------------------------------------- @@ -90916,7 +91796,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.235836 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -90971,8 +91851,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -90986,7 +91866,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 51.4s + Forming initial guess at 98.9s Loading old vectors from job with title : @@ -90994,7 +91874,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 51.4s + Starting SCF solution at 98.9s @@ -91009,55 +91889,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8696823795 1.10D-01 4.35D-02 48.2 - 2 -75.8704335356 8.15D-03 3.05D-03 48.3 - 3 -75.8704420878 5.56D-05 2.46D-05 48.3 - 4 -75.8704420881 8.28D-08 3.60D-08 48.3 + 1 -75.8696823795 1.10D-01 4.35D-02 98.1 + 2 -75.8704335356 8.15D-03 3.05D-03 98.2 + 3 -75.8704420877 5.56D-05 2.46D-05 98.3 + 4 -75.8704420880 8.28D-08 3.60D-08 98.4 Final RHF results ------------------ - Total SCF energy = -75.870442088070 - One-electron energy = -123.595854842373 - Two-electron energy = 38.170788779056 - Nuclear repulsion energy = 9.554623975247 + Total SCF energy = -75.870442088016 + One-electron energy = -123.595854844088 + Two-electron energy = 38.170788779779 + Nuclear repulsion energy = 9.554623976292 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5317 - 2 -1.3606 - 3 -0.7446 - 4 -0.5047 - 5 -0.4855 - 6 0.1604 - 7 0.3133 - 8 0.9060 - 9 1.1560 - 10 1.1792 - 11 1.3291 - 12 1.3769 - 13 1.5633 - 14 2.0125 - 15 2.0951 + 1 -20.5317 + 2 -1.3606 + 3 -0.7446 + 4 -0.5047 + 5 -0.4855 + 6 0.1604 + 7 0.3133 + 8 0.9060 + 9 1.1560 + 10 1.1792 + 11 1.3291 + 12 1.3769 + 13 1.5633 + 14 2.0125 + 15 2.0951 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.360632D+00 - MO Center= -1.9D-01, 1.9D-15, -1.3D-02, r^2= 4.6D-01 + MO Center= -1.9D-01, 9.8D-14, -1.3D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473267 1 O s 6 0.400788 1 O s 16 0.216728 2 H s 1 -0.211375 1 O s Vector 3 Occ=2.000000D+00 E=-7.445633D-01 - MO Center= 2.0D-01, -5.2D-14, -2.6D-02, r^2= 7.4D-01 + MO Center= 2.0D-01, 4.2D-14, -2.6D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497000 1 O px 7 0.269362 1 O px @@ -91065,20 +91945,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.203541 3 H s Vector 4 Occ=2.000000D+00 E=-5.047280D-01 - MO Center= 5.3D-02, 4.1D-13, 1.2D-01, r^2= 7.3D-01 + MO Center= 5.3D-02, 2.0D-13, 1.2D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.582899 1 O pz 9 0.457556 1 O pz 6 0.222508 1 O s Vector 5 Occ=2.000000D+00 E=-4.854986D-01 - MO Center= -3.2D-02, -5.5D-13, 7.9D-02, r^2= 6.0D-01 + MO Center= -3.2D-02, -4.1D-13, 7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638734 1 O py 8 0.512566 1 O py Vector 6 Occ=0.000000D+00 E= 1.604328D-01 - MO Center= 9.3D-01, -6.1D-14, -4.1D-01, r^2= 1.9D+00 + MO Center= 9.3D-01, 1.5D-14, -4.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.187065 3 H s 6 -1.063833 1 O s @@ -91087,7 +91967,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.184125 1 O pz 18 0.171884 3 H s Vector 7 Occ=0.000000D+00 E= 3.132708D-01 - MO Center= -1.0D+00, 5.3D-14, -3.5D-01, r^2= 2.2D+00 + MO Center= -1.0D+00, -1.4D-14, -3.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.105255 2 H s 6 -1.291315 1 O s @@ -91095,7 +91975,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.227662 1 O px Vector 8 Occ=0.000000D+00 E= 9.059829D-01 - MO Center= 9.4D-01, 2.0D-13, -4.4D-01, r^2= 1.2D+00 + MO Center= 9.4D-01, -1.3D-13, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.151332 3 H s 18 -1.125558 3 H s @@ -91104,7 +91984,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.171507 2 H s 2 0.150490 1 O s Vector 9 Occ=0.000000D+00 E= 1.155956D+00 - MO Center= 1.7D-01, 2.6D-13, 4.0D-01, r^2= 1.1D+00 + MO Center= 1.7D-01, 6.9D-13, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.961807 1 O pz 5 -0.827221 1 O pz @@ -91114,13 +91994,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.161476 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.179230D+00 - MO Center= -1.8D-02, 1.8D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= -1.8D-02, -5.1D-13, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035850 1 O py 4 -0.963020 1 O py Vector 11 Occ=0.000000D+00 E= 1.329132D+00 - MO Center= -1.7D-01, -5.1D-13, -2.7D-02, r^2= 1.4D+00 + MO Center= -1.7D-01, -4.2D-14, -2.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.404925 1 O s 2 -1.179722 1 O s @@ -91130,7 +92010,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.304514 1 O dzz 13 -0.297257 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.376894D+00 - MO Center= 1.4D-01, 1.9D-14, 1.5D-01, r^2= 1.3D+00 + MO Center= 1.4D-01, -2.7D-14, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.539346 1 O px 6 0.792162 1 O s @@ -91140,7 +92020,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.386806 3 H s 12 0.332179 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.563323D+00 - MO Center= -6.2D-01, -2.1D-14, -1.2D-01, r^2= 9.0D-01 + MO Center= -6.2D-01, 3.5D-14, -1.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.344159 1 O s 17 -1.519290 2 H s @@ -91150,13 +92030,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.323197 1 O dxz 9 -0.266722 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012499D+00 - MO Center= -1.2D-02, 1.3D-14, 9.4D-02, r^2= 6.1D-01 + MO Center= -1.2D-02, 2.1D-14, 9.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.720342 1 O dxy 14 0.196772 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.095051D+00 - MO Center= -1.4D-02, 1.9D-14, 1.2D-01, r^2= 6.2D-01 + MO Center= -1.4D-02, 1.0D-13, 1.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.954182 1 O dzz 13 -0.724803 1 O dyy @@ -91169,9 +92049,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.020915973650 0.000000000000 1.270455917216 - 0.000000000000 6.934553808844 0.000000000000 - 1.270455917216 0.000000000000 5.913637835194 + 1.020915973519 0.000000000000 1.270455917035 + 0.000000000000 6.934553807447 0.000000000000 + 1.270455917035 0.000000000000 5.913637833928 Mulliken analysis of the total density -------------------------------------- @@ -91187,7 +92067,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.264568 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -91219,12 +92099,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6936204219 A.U. - Dipole moment 1.7630205833 Debye(s) + Dipole moment 1.7630205832 Debye(s) DMX 0.6724686102 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.6297323539 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7630205833 DEBYE(S) + Total dipole 1.7630205832 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -91242,8 +92122,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -91257,7 +92137,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 51.6s + Forming initial guess at 99.2s Loading old vectors from job with title : @@ -91265,7 +92145,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 51.6s + Starting SCF solution at 99.2s @@ -91280,55 +92160,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8722681225 1.12D-01 4.34D-02 48.4 - 2 -75.8730743288 8.93D-03 4.33D-03 48.4 - 3 -75.8730879343 6.48D-05 3.18D-05 48.4 - 4 -75.8730879346 9.35D-08 3.97D-08 48.5 + 1 -75.8722681224 1.12D-01 4.34D-02 98.4 + 2 -75.8730743287 8.93D-03 4.33D-03 98.5 + 3 -75.8730879342 6.48D-05 3.18D-05 98.6 + 4 -75.8730879346 9.35D-08 3.97D-08 98.7 Final RHF results ------------------ - Total SCF energy = -75.873087934610 - One-electron energy = -123.378365971051 - Two-electron energy = 38.103695311715 - Nuclear repulsion energy = 9.401582724726 + Total SCF energy = -75.873087934559 + One-electron energy = -123.378365972751 + Two-electron energy = 38.103695312467 + Nuclear repulsion energy = 9.401582725725 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5269 - 2 -1.3462 - 3 -0.7404 - 4 -0.4925 - 5 -0.4795 - 6 0.1522 - 7 0.3133 - 8 0.8876 - 9 1.1690 - 10 1.1833 - 11 1.3206 - 12 1.4114 - 13 1.5470 - 14 2.0144 - 15 2.1072 + 1 -20.5269 + 2 -1.3462 + 3 -0.7404 + 4 -0.4925 + 5 -0.4795 + 6 0.1522 + 7 0.3133 + 8 0.8876 + 9 1.1690 + 10 1.1833 + 11 1.3206 + 12 1.4114 + 13 1.5470 + 14 2.0144 + 15 2.1072 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.346224D+00 - MO Center= -1.9D-01, 1.7D-14, 5.7D-04, r^2= 4.7D-01 + MO Center= -1.9D-01, 1.0D-13, 5.7D-04, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473532 1 O s 6 0.409602 1 O s 1 -0.211600 1 O s 16 0.209942 2 H s Vector 3 Occ=2.000000D+00 E=-7.403754D-01 - MO Center= 2.1D-01, -4.4D-14, -2.5D-02, r^2= 7.6D-01 + MO Center= 2.1D-01, 4.0D-14, -2.5D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494999 1 O px 7 0.273106 1 O px @@ -91336,20 +92216,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.206517 3 H s Vector 4 Occ=2.000000D+00 E=-4.925182D-01 - MO Center= 4.4D-02, 5.0D-13, 1.2D-01, r^2= 7.2D-01 + MO Center= 4.4D-02, 2.7D-13, 1.2D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.590963 1 O pz 9 0.470959 1 O pz 6 0.204748 1 O s Vector 5 Occ=2.000000D+00 E=-4.794874D-01 - MO Center= -3.2D-02, -7.3D-13, 7.5D-02, r^2= 6.1D-01 + MO Center= -3.2D-02, -5.0D-13, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636832 1 O py 8 0.514698 1 O py Vector 6 Occ=0.000000D+00 E= 1.522310D-01 - MO Center= 9.6D-01, -5.5D-14, -3.7D-01, r^2= 1.9D+00 + MO Center= 9.6D-01, 1.3D-14, -3.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.171572 3 H s 6 -1.051012 1 O s @@ -91358,7 +92238,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.182819 3 H s 5 0.174213 1 O pz Vector 7 Occ=0.000000D+00 E= 3.132993D-01 - MO Center= -1.0D+00, 6.0D-14, -2.8D-01, r^2= 2.2D+00 + MO Center= -1.0D+00, -7.9D-15, -2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.074657 2 H s 6 -1.262172 1 O s @@ -91366,7 +92246,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.227929 1 O px Vector 8 Occ=0.000000D+00 E= 8.876038D-01 - MO Center= 9.4D-01, 2.5D-13, -4.0D-01, r^2= 1.2D+00 + MO Center= 9.4D-01, -1.3D-13, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.150180 3 H s 18 -1.102443 3 H s @@ -91375,7 +92255,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.154032 2 H s Vector 9 Occ=0.000000D+00 E= 1.168970D+00 - MO Center= 1.2D-01, 6.1D-13, 3.7D-01, r^2= 1.1D+00 + MO Center= 1.2D-01, 1.0D-12, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.965148 1 O pz 5 -0.870161 1 O pz @@ -91384,13 +92264,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.172018 1 O dxx 15 -0.162344 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.183253D+00 - MO Center= -1.8D-02, -7.3D-14, 8.6D-02, r^2= 1.1D+00 + MO Center= -1.8D-02, -7.7D-13, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034825 1 O py 4 -0.964320 1 O py Vector 11 Occ=0.000000D+00 E= 1.320593D+00 - MO Center= 3.5D-02, -6.4D-13, -1.5D-01, r^2= 1.4D+00 + MO Center= 3.5D-02, -1.3D-13, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.378827 1 O s 2 -1.266984 1 O s @@ -91400,7 +92280,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.339580 1 O dzz 13 -0.336401 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.411370D+00 - MO Center= 1.7D-02, 6.3D-14, 2.9D-01, r^2= 1.2D+00 + MO Center= 1.7D-02, -2.3D-14, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.749814 1 O px 16 0.782978 2 H s @@ -91410,7 +92290,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.290767 1 O pz 2 -0.194004 1 O s Vector 13 Occ=0.000000D+00 E= 1.547033D+00 - MO Center= -6.5D-01, -5.1D-14, -9.2D-02, r^2= 9.3D-01 + MO Center= -6.5D-01, 3.2D-14, -9.2D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.385930 1 O s 17 -1.522323 2 H s @@ -91420,13 +92300,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.261999 1 O dxz 9 -0.224061 1 O pz Vector 14 Occ=0.000000D+00 E= 2.014353D+00 - MO Center= -1.3D-02, -2.8D-16, 8.8D-02, r^2= 6.1D-01 + MO Center= -1.3D-02, 1.7D-14, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.727389 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.107175D+00 - MO Center= -1.6D-02, 4.6D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.6D-02, 1.1D-13, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.931225 1 O dzz 13 -0.763652 1 O dyy @@ -91439,9 +92319,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.822334812804 0.000000000000 1.244954915519 - 0.000000000000 7.125319140011 0.000000000000 - 1.244954915519 0.000000000000 6.302984327206 + 0.822334812381 0.000000000000 1.244954915275 + 0.000000000000 7.125319138598 0.000000000000 + 1.244954915275 0.000000000000 6.302984326217 Mulliken analysis of the total density -------------------------------------- @@ -91457,7 +92337,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.295169 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -91482,19 +92362,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6546669620 A.U. + Dipole moment 0.6546669619 A.U. DMX 0.2951690197 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5843492799 DMZEFC 0.0000000000 + DMZ -0.5843492798 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6546669620 A.U. + Total dipole 0.6546669619 A.U. - Dipole moment 1.6640100158 Debye(s) - DMX 0.7502504840 DMXEFC 0.0000000000 + Dipole moment 1.6640100156 Debye(s) + DMX 0.7502504841 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4852789448 DMZEFC 0.0000000000 + DMZ -1.4852789445 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6640100158 DEBYE(S) + Total dipole 1.6640100156 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -91512,8 +92392,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -91527,7 +92407,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 51.7s + Forming initial guess at 99.5s Loading old vectors from job with title : @@ -91535,7 +92415,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 51.7s + Starting SCF solution at 99.5s @@ -91550,55 +92430,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8745404284 1.14D-01 4.25D-02 48.5 - 2 -75.8754115604 9.80D-03 5.65D-03 48.5 - 3 -75.8754328659 7.01D-05 3.28D-05 48.6 - 4 -75.8754328662 7.74D-08 4.86D-08 48.6 + 1 -75.8745404283 1.14D-01 4.25D-02 98.7 + 2 -75.8754115604 9.80D-03 5.65D-03 98.8 + 3 -75.8754328659 7.01D-05 3.28D-05 98.9 + 4 -75.8754328662 7.74D-08 4.86D-08 99.0 Final RHF results ------------------ - Total SCF energy = -75.875432866217 - One-electron energy = -123.120655544678 - Two-electron energy = 38.021167399962 - Nuclear repulsion energy = 9.224055278499 + Total SCF energy = -75.875432866171 + One-electron energy = -123.120655546685 + Two-electron energy = 38.021167400835 + Nuclear repulsion energy = 9.224055279678 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5220 - 2 -1.3303 - 3 -0.7331 - 4 -0.4809 - 5 -0.4729 - 6 0.1426 - 7 0.3132 - 8 0.8703 - 9 1.1798 - 10 1.1877 - 11 1.3076 - 12 1.4573 - 13 1.5269 - 14 2.0179 - 15 2.1178 + 1 -20.5220 + 2 -1.3303 + 3 -0.7331 + 4 -0.4809 + 5 -0.4729 + 6 0.1426 + 7 0.3132 + 8 0.8703 + 9 1.1798 + 10 1.1877 + 11 1.3076 + 12 1.4573 + 13 1.5269 + 14 2.0179 + 15 2.1178 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.330310D+00 - MO Center= -1.9D-01, 4.3D-14, 1.3D-02, r^2= 4.8D-01 + MO Center= -1.9D-01, 1.2D-13, 1.3D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473662 1 O s 6 0.419107 1 O s 1 -0.211776 1 O s 16 0.202114 2 H s Vector 3 Occ=2.000000D+00 E=-7.330833D-01 - MO Center= 2.0D-01, -3.9D-14, -2.1D-02, r^2= 7.9D-01 + MO Center= 2.0D-01, 3.7D-14, -2.1D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.491783 1 O px 7 0.278237 1 O px @@ -91606,20 +92486,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.197891 1 O s Vector 4 Occ=2.000000D+00 E=-4.808581D-01 - MO Center= 3.3D-02, 7.1D-13, 1.2D-01, r^2= 7.0D-01 + MO Center= 3.3D-02, 4.0D-13, 1.2D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.598028 1 O pz 9 0.483375 1 O pz 6 0.184007 1 O s Vector 5 Occ=2.000000D+00 E=-4.728797D-01 - MO Center= -3.1D-02, -1.1D-12, 7.2D-02, r^2= 6.1D-01 + MO Center= -3.1D-02, -6.9D-13, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634820 1 O py 8 0.516938 1 O py Vector 6 Occ=0.000000D+00 E= 1.425793D-01 - MO Center= 9.8D-01, -5.0D-14, -3.2D-01, r^2= 1.9D+00 + MO Center= 9.8D-01, 9.7D-15, -3.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.150217 3 H s 6 -1.037804 1 O s @@ -91628,7 +92508,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.192218 1 O px 5 0.161988 1 O pz Vector 7 Occ=0.000000D+00 E= 3.132021D-01 - MO Center= -1.1D+00, 7.1D-14, -2.1D-01, r^2= 2.2D+00 + MO Center= -1.1D+00, 1.7D-15, -2.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.037161 2 H s 6 -1.222198 1 O s @@ -91636,7 +92516,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.230321 1 O px Vector 8 Occ=0.000000D+00 E= 8.703135D-01 - MO Center= 9.5D-01, 3.3D-13, -3.6D-01, r^2= 1.3D+00 + MO Center= 9.5D-01, -1.1D-13, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.151094 3 H s 18 -1.083076 3 H s @@ -91644,7 +92524,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.166911 1 O px 10 -0.152255 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.179841D+00 - MO Center= 8.2D-02, 1.4D-12, 3.4D-01, r^2= 1.1D+00 + MO Center= 8.2D-02, 1.7D-12, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.971713 1 O pz 5 -0.900943 1 O pz @@ -91653,13 +92533,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.152691 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.187692D+00 - MO Center= -1.9D-02, -5.8D-13, 8.2D-02, r^2= 1.1D+00 + MO Center= -1.9D-02, -1.3D-12, 8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033738 1 O py 4 -0.965692 1 O py Vector 11 Occ=0.000000D+00 E= 1.307645D+00 - MO Center= 1.1D-01, -8.8D-13, -1.6D-01, r^2= 1.4D+00 + MO Center= 1.1D-01, -2.7D-13, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.237770 1 O s 2 -1.259443 1 O s @@ -91669,7 +92549,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.347298 1 O dyy 15 -0.346267 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.457288D+00 - MO Center= 2.9D-02, 8.5D-14, 2.9D-01, r^2= 1.2D+00 + MO Center= 2.9D-02, -1.7D-14, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.729828 1 O px 16 0.916050 2 H s @@ -91679,7 +92559,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.242094 1 O pz 6 -0.225996 1 O s Vector 13 Occ=0.000000D+00 E= 1.526907D+00 - MO Center= -6.8D-01, -9.9D-14, -5.1D-02, r^2= 9.7D-01 + MO Center= -6.8D-01, 2.4D-14, -5.1D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.448023 1 O s 17 -1.561624 2 H s @@ -91689,13 +92569,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.165256 1 O pz 12 0.155203 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.017897D+00 - MO Center= -1.3D-02, -1.3D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= -1.3D-02, 1.2D-14, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730797 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.117835D+00 - MO Center= -1.6D-02, 7.8D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= -1.6D-02, 1.2D-13, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.909914 1 O dzz 13 -0.791613 1 O dyy @@ -91708,9 +92588,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.648358787404 0.000000000000 1.219453913686 - 0.000000000000 7.353583332410 0.000000000000 - 1.219453913686 0.000000000000 6.705224545006 + 0.648358787045 0.000000000000 1.219453913422 + 0.000000000000 7.353583330660 0.000000000000 + 1.219453913422 0.000000000000 6.705224543615 Mulliken analysis of the total density -------------------------------------- @@ -91726,7 +92606,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.327167 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -91751,19 +92631,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6170621867 A.U. - DMX 0.3271674732 DMXEFC 0.0000000000 + Dipole moment 0.6170621866 A.U. + DMX 0.3271674733 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5231894367 DMZEFC 0.0000000000 + DMZ -0.5231894366 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6170621867 A.U. + Total dipole 0.6170621866 A.U. - Dipole moment 1.5684274886 Debye(s) - DMX 0.8315830551 DMXEFC 0.0000000000 + Dipole moment 1.5684274884 Debye(s) + DMX 0.8315830552 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3298249545 DMZEFC 0.0000000000 + DMZ -1.3298249542 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5684274886 DEBYE(S) + Total dipole 1.5684274884 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -91781,8 +92661,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -91796,7 +92676,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 51.9s + Forming initial guess at 99.8s Loading old vectors from job with title : @@ -91804,7 +92684,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 51.9s + Starting SCF solution at 99.8s @@ -91819,55 +92699,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8758002149 1.16D-01 4.07D-02 48.7 - 2 -75.8767422830 1.08D-02 6.98D-03 48.7 - 3 -75.8767746306 1.24D-04 5.82D-05 48.7 - 4 -75.8767746314 4.13D-08 1.45D-08 48.8 + 1 -75.8758002148 1.16D-01 4.07D-02 99.0 + 2 -75.8767422830 1.08D-02 6.98D-03 99.1 + 3 -75.8767746305 1.24D-04 5.82D-05 99.2 + 4 -75.8767746314 4.13D-08 1.45D-08 99.3 Final RHF results ------------------ - Total SCF energy = -75.876774631422 - One-electron energy = -122.829502837890 - Two-electron energy = 37.925622506503 - Nuclear repulsion energy = 9.027105699966 + Total SCF energy = -75.876774631388 + One-electron energy = -122.829502840186 + Two-electron energy = 37.925622507487 + Nuclear repulsion energy = 9.027105701311 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5172 - 2 -1.3133 - 3 -0.7229 - 4 -0.4700 - 5 -0.4658 - 6 0.1318 - 7 0.3128 - 8 0.8554 - 9 1.1888 - 10 1.1925 - 11 1.2941 - 12 1.4886 - 13 1.5212 - 14 2.0232 - 15 2.1274 + 1 -20.5172 + 2 -1.3133 + 3 -0.7229 + 4 -0.4700 + 5 -0.4658 + 6 0.1318 + 7 0.3128 + 8 0.8554 + 9 1.1888 + 10 1.1925 + 11 1.2941 + 12 1.4886 + 13 1.5212 + 14 2.0232 + 15 2.1274 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.313259D+00 - MO Center= -1.8D-01, 6.3D-14, 2.5D-02, r^2= 4.8D-01 + MO Center= -1.8D-01, 1.5D-13, 2.5D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473618 1 O s 6 0.429063 1 O s 1 -0.211933 1 O s 16 0.193585 2 H s Vector 3 Occ=2.000000D+00 E=-7.229179D-01 - MO Center= 2.0D-01, 5.6D-15, -1.6D-02, r^2= 8.2D-01 + MO Center= 2.0D-01, 3.0D-14, -1.6D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487411 1 O px 7 0.284524 1 O px @@ -91875,20 +92755,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.185905 1 O s Vector 4 Occ=2.000000D+00 E=-4.699524D-01 - MO Center= 2.1D-02, -1.6D-13, 1.1D-01, r^2= 6.9D-01 + MO Center= 2.1D-02, 7.8D-13, 1.1D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.604297 1 O pz 9 0.494605 1 O pz 6 0.160319 1 O s Vector 5 Occ=2.000000D+00 E=-4.657761D-01 - MO Center= -3.1D-02, -5.7D-13, 6.9D-02, r^2= 6.1D-01 + MO Center= -3.1D-02, -1.2D-12, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632765 1 O py 8 0.519212 1 O py Vector 6 Occ=0.000000D+00 E= 1.318103D-01 - MO Center= 9.9D-01, 7.2D-15, -2.8D-01, r^2= 1.9D+00 + MO Center= 9.9D-01, 3.4D-15, -2.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.124326 3 H s 6 -1.023973 1 O s @@ -91897,7 +92777,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.186924 1 O px Vector 7 Occ=0.000000D+00 E= 3.128249D-01 - MO Center= -1.1D+00, 8.7D-14, -1.4D-01, r^2= 2.2D+00 + MO Center= -1.1D+00, 2.1D-14, -1.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.992979 2 H s 6 -1.172546 1 O s @@ -91905,7 +92785,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.234786 1 O px Vector 8 Occ=0.000000D+00 E= 8.553710D-01 - MO Center= 9.5D-01, 4.2D-13, -3.2D-01, r^2= 1.4D+00 + MO Center= 9.5D-01, -3.6D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.153886 3 H s 18 -1.068063 3 H s @@ -91913,7 +92793,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.158917 1 O dxx 3 0.155429 1 O px Vector 9 Occ=0.000000D+00 E= 1.188789D+00 - MO Center= 5.0D-02, 6.1D-13, 3.1D-01, r^2= 1.1D+00 + MO Center= 5.0D-02, 3.7D-12, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.980766 1 O pz 5 -0.922791 1 O pz @@ -91921,13 +92801,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.297911 1 O px 16 0.168653 2 H s Vector 10 Occ=0.000000D+00 E= 1.192489D+00 - MO Center= -1.9D-02, 3.7D-13, 7.7D-02, r^2= 1.1D+00 + MO Center= -1.9D-02, -2.9D-12, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032626 1 O py 4 -0.967088 1 O py Vector 11 Occ=0.000000D+00 E= 1.294107D+00 - MO Center= 1.5D-01, -9.5D-13, -1.4D-01, r^2= 1.4D+00 + MO Center= 1.5D-01, -6.5D-13, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.105956 1 O s 2 -1.236956 1 O s @@ -91937,7 +92817,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.347246 1 O dzz 9 -0.335679 1 O pz Vector 12 Occ=0.000000D+00 E= 1.488643D+00 - MO Center= -3.0D-01, -7.6D-14, 3.6D-02, r^2= 1.2D+00 + MO Center= -3.0D-01, -1.2D-14, 3.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.606185 1 O s 16 1.050775 2 H s @@ -91947,23 +92827,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.341518 1 O dyy 3 0.296795 1 O px Vector 13 Occ=0.000000D+00 E= 1.521217D+00 - MO Center= -3.4D-01, -2.7D-14, 2.2D-01, r^2= 1.4D+00 + MO Center= -3.4D-01, -4.5D-17, 2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.950287 1 O px 6 -1.916205 1 O s 17 1.447466 2 H s 3 -0.867119 1 O px 2 0.659741 1 O s 18 -0.386059 3 H s - 16 0.314571 2 H s 12 0.313512 1 O dxz + 12 0.313512 1 O dxz 16 0.314571 2 H s 19 -0.261551 3 H s 13 0.203522 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.023180D+00 - MO Center= -1.4D-02, -2.0D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -1.4D-02, 4.6D-15, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731743 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.127407D+00 - MO Center= -1.7D-02, 1.4D-13, 9.0D-02, r^2= 6.1D-01 + MO Center= -1.7D-02, 1.6D-13, 9.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.890060 1 O dzz 13 -0.808986 1 O dyy @@ -91976,9 +92856,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.498987897448 0.000000000000 1.193952911717 - 0.000000000000 7.619346386041 0.000000000000 - 1.193952911717 0.000000000000 7.120358488593 + 0.498987897151 0.000000000000 1.193952911432 + 0.000000000000 7.619346383928 0.000000000000 + 1.193952911432 0.000000000000 7.120358486776 Mulliken analysis of the total density -------------------------------------- @@ -91994,7 +92874,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.359711 0.000000 0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -92020,18 +92900,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.5818421413 A.U. - DMX 0.3597111229 DMXEFC 0.0000000000 + DMX 0.3597111230 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4573272192 DMZEFC 0.0000000000 + DMZ -0.4573272191 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.5818421413 A.U. - Dipole moment 1.4789063860 Debye(s) - DMX 0.9143013870 DMXEFC 0.0000000000 + Dipole moment 1.4789063858 Debye(s) + DMX 0.9143013871 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1624186304 DMZEFC 0.0000000000 + DMZ -1.1624186301 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4789063860 DEBYE(S) + Total dipole 1.4789063858 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -92049,8 +92929,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -92064,7 +92944,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 52.0s + Forming initial guess at 100.1s Loading old vectors from job with title : @@ -92072,7 +92952,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 52.0s + Starting SCF solution at 100.1s @@ -92087,57 +92967,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7468362785 1.42D+00 5.58D-01 48.8 - 2 -75.8851063759 4.78D-01 1.84D-01 48.8 - 3 -75.8989046817 1.71D-01 5.90D-02 48.8 - 4 -75.9012727718 6.57D-03 2.52D-03 48.9 - 5 -75.9012775822 1.10D-05 6.88D-06 48.9 - 6 -75.9012775823 8.25D-08 4.29D-08 49.0 + 1 -75.7468362785 1.42D+00 5.58D-01 99.3 + 2 -75.8851063759 4.78D-01 1.84D-01 99.4 + 3 -75.8989046817 1.71D-01 5.90D-02 99.4 + 4 -75.9012727718 6.57D-03 2.52D-03 99.5 + 5 -75.9012775823 1.10D-05 6.88D-06 99.6 + 6 -75.9012775823 8.25D-08 4.29D-08 99.7 Final RHF results ------------------ - Total SCF energy = -75.901277582250 - One-electron energy = -121.980157885861 - Two-electron energy = 37.297397756282 - Nuclear repulsion energy = 8.781482547329 + Total SCF energy = -75.901277582280 + One-electron energy = -121.980157883645 + Two-electron energy = 37.297397755309 + Nuclear repulsion energy = 8.781482546056 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5924 - 2 -1.3636 - 3 -0.6666 - 4 -0.5581 - 5 -0.5119 - 6 0.1327 - 7 0.2925 - 8 0.8910 - 9 1.0927 - 10 1.1563 - 11 1.1655 - 12 1.3408 - 13 1.4544 - 14 2.0273 - 15 2.0568 + 1 -20.5924 + 2 -1.3636 + 3 -0.6666 + 4 -0.5581 + 5 -0.5119 + 6 0.1327 + 7 0.2925 + 8 0.8910 + 9 1.0927 + 10 1.1563 + 11 1.1655 + 12 1.3408 + 13 1.4544 + 14 2.0273 + 15 2.0568 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.363577D+00 - MO Center= -6.0D-02, 2.9D-14, -1.0D-01, r^2= 4.9D-01 + MO Center= -6.0D-02, 1.7D-13, -1.0D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465596 1 O s 6 0.430376 1 O s 1 -0.205518 1 O s 16 0.182705 2 H s Vector 3 Occ=2.000000D+00 E=-6.666059D-01 - MO Center= 2.8D-03, -2.2D-13, 1.3D-01, r^2= 7.2D-01 + MO Center= 2.8D-03, 1.1D-13, 1.3D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.471573 1 O pz 6 0.412821 1 O s @@ -92145,20 +93025,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.211474 1 O s 3 0.185346 1 O px Vector 4 Occ=2.000000D+00 E=-5.581384D-01 - MO Center= 1.6D-01, 1.0D-13, -1.5D-01, r^2= 9.2D-01 + MO Center= 1.6D-01, -2.9D-14, -1.5D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503476 1 O px 7 0.354174 1 O px 19 0.283940 3 H s 18 0.249139 3 H s Vector 5 Occ=2.000000D+00 E=-5.119215D-01 - MO Center= -2.1D-02, -4.8D-13, 1.3D-01, r^2= 5.9D-01 + MO Center= -2.1D-02, -5.1D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649077 1 O py 8 0.500966 1 O py Vector 6 Occ=0.000000D+00 E= 1.326957D-01 - MO Center= 4.3D-01, 6.0D-14, -8.0D-01, r^2= 1.8D+00 + MO Center= 4.3D-01, -1.4D-14, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.014548 3 H s 6 -0.800456 1 O s @@ -92167,7 +93047,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.214561 1 O px 18 0.160073 3 H s Vector 7 Occ=0.000000D+00 E= 2.925006D-01 - MO Center= -4.6D-01, 7.0D-14, -8.5D-01, r^2= 2.0D+00 + MO Center= -4.6D-01, -2.9D-15, -8.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.117385 2 H s 19 -1.018564 3 H s @@ -92175,7 +93055,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.371569 1 O pz 3 0.269054 1 O px Vector 8 Occ=0.000000D+00 E= 8.910262D-01 - MO Center= 6.9D-01, 5.2D-14, -8.0D-01, r^2= 1.3D+00 + MO Center= 6.9D-01, -8.2D-16, -8.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.356133 3 H s 18 -1.110010 3 H s @@ -92185,7 +93065,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.233200 2 H s Vector 9 Occ=0.000000D+00 E= 1.092741D+00 - MO Center= 1.6D-01, 4.0D-13, 5.3D-01, r^2= 1.4D+00 + MO Center= 1.6D-01, 9.9D-13, 5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.976439 1 O s 2 -1.080659 1 O s @@ -92195,13 +93075,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.332857 1 O dzz 7 0.290757 1 O px Vector 10 Occ=0.000000D+00 E= 1.156336D+00 - MO Center= -1.7D-02, 2.1D-12, 1.5D-01, r^2= 1.1D+00 + MO Center= -1.7D-02, 1.5D-12, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040926 1 O py 4 -0.956379 1 O py Vector 11 Occ=0.000000D+00 E= 1.165510D+00 - MO Center= -3.7D-01, -2.1D-12, -7.4D-02, r^2= 8.8D-01 + MO Center= -3.7D-01, -2.3D-12, -7.4D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.019724 2 H s 6 -0.958843 1 O s @@ -92211,7 +93091,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.201292 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.340774D+00 - MO Center= -3.0D-02, -3.0D-15, 4.6D-02, r^2= 1.3D+00 + MO Center= -3.0D-02, 4.4D-14, 4.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.173877 1 O px 17 0.970352 2 H s @@ -92219,23 +93099,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.498255 2 H s 9 -0.269782 1 O pz Vector 13 Occ=0.000000D+00 E= 1.454388D+00 - MO Center= -1.3D-01, -1.2D-13, -2.2D-01, r^2= 1.4D+00 + MO Center= -1.3D-01, -3.2D-14, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.816213 1 O s 9 -1.446401 1 O pz - 17 -1.325438 2 H s 2 -1.128567 1 O s + 17 -1.325438 2 H s 2 -1.128566 1 O s 5 0.699176 1 O pz 15 -0.512791 1 O dzz 18 -0.504607 3 H s 7 -0.306649 1 O px 10 -0.305091 1 O dxx 12 0.200673 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.027280D+00 - MO Center= -1.3D-02, 1.5D-13, 1.8D-01, r^2= 6.1D-01 + MO Center= -1.3D-02, 3.5D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.701328 1 O dyz 11 0.315905 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.056832D+00 - MO Center= -1.4D-02, 1.1D-13, 1.5D-01, r^2= 6.2D-01 + MO Center= -1.4D-02, 2.0D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.988385 1 O dxx 13 -0.582162 1 O dyy @@ -92244,13 +93124,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.289801987676 0.000000000000 1.333934398661 - 0.000000000000 7.472169235509 0.000000000000 - 1.333934398661 0.000000000000 2.182367247833 + 5.289801988715 0.000000000000 1.333934398837 + 0.000000000000 7.472169237507 0.000000000000 + 1.333934398837 0.000000000000 2.182367248792 Mulliken analysis of the total density -------------------------------------- @@ -92266,7 +93146,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.036017 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -92289,7 +93169,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1180809776 A.U. DMX 0.0360165145 DMXEFC 0.0000000000 @@ -92299,9 +93179,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 1.1180809776 A.U. Dipole moment 2.8418998564 Debye(s) - DMX 0.0915455405 DMXEFC 0.0000000000 + DMX 0.0915455404 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8404250048 DMZEFC 0.0000000000 + DMZ -2.8404250047 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8418998564 DEBYE(S) @@ -92321,8 +93201,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -92336,7 +93216,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 52.2s + Forming initial guess at 100.5s Loading old vectors from job with title : @@ -92344,7 +93224,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 52.2s + Starting SCF solution at 100.5s @@ -92359,55 +93239,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9092416879 1.33D-01 7.14D-02 49.0 - 2 -75.9107784438 1.19D-02 6.75D-03 49.0 - 3 -75.9108029268 7.46D-05 5.04D-05 49.1 - 4 -75.9108029275 7.17D-08 2.91D-08 49.1 + 1 -75.9092416879 1.33D-01 7.14D-02 99.7 + 2 -75.9107784438 1.19D-02 6.75D-03 99.8 + 3 -75.9108029268 7.46D-05 5.04D-05 99.9 + 4 -75.9108029275 7.17D-08 2.91D-08 100.0 Final RHF results ------------------ - Total SCF energy = -75.910802927494 - One-electron energy = -122.322953820392 - Two-electron energy = 37.455908961955 - Nuclear repulsion energy = 8.956241930942 + Total SCF energy = -75.910802927524 + One-electron energy = -122.322953818250 + Two-electron energy = 37.455908961012 + Nuclear repulsion energy = 8.956241929714 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5870 - 2 -1.3713 - 3 -0.6658 - 4 -0.5698 - 5 -0.5117 - 6 0.1421 - 7 0.2971 - 8 0.8927 - 9 1.0985 - 10 1.1574 - 11 1.2017 - 12 1.3692 - 13 1.4694 - 14 2.0265 - 15 2.0412 + 1 -20.5870 + 2 -1.3713 + 3 -0.6658 + 4 -0.5698 + 5 -0.5117 + 6 0.1421 + 7 0.2971 + 8 0.8927 + 9 1.0985 + 10 1.1574 + 11 1.2017 + 12 1.3692 + 13 1.4694 + 14 2.0265 + 15 2.0412 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.371271D+00 - MO Center= -7.0D-02, 3.2D-14, -1.1D-01, r^2= 4.8D-01 + MO Center= -7.0D-02, 1.6D-13, -1.1D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465992 1 O s 6 0.423095 1 O s 1 -0.205661 1 O s 16 0.187386 2 H s Vector 3 Occ=2.000000D+00 E=-6.657622D-01 - MO Center= 5.1D-04, -2.3D-13, 1.6D-01, r^2= 6.7D-01 + MO Center= 5.1D-04, 1.1D-13, 1.6D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.470170 1 O pz 6 0.401909 1 O s @@ -92415,7 +93295,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.236614 1 O px 2 0.199984 1 O s Vector 4 Occ=2.000000D+00 E=-5.697961D-01 - MO Center= 1.7D-01, 1.2D-13, -1.6D-01, r^2= 9.2D-01 + MO Center= 1.7D-01, -2.5D-14, -1.6D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.472826 1 O px 7 0.330492 1 O px @@ -92423,13 +93303,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.159371 1 O pz Vector 5 Occ=2.000000D+00 E=-5.116954D-01 - MO Center= -2.1D-02, -4.9D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.1D-02, -5.0D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648173 1 O py 8 0.501905 1 O py Vector 6 Occ=0.000000D+00 E= 1.420989D-01 - MO Center= 4.6D-01, 6.5D-14, -8.0D-01, r^2= 1.8D+00 + MO Center= 4.6D-01, -1.4D-14, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.038328 3 H s 6 -0.862363 1 O s @@ -92438,7 +93318,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.215029 1 O px 18 0.153801 3 H s Vector 7 Occ=0.000000D+00 E= 2.970828D-01 - MO Center= -4.9D-01, 7.4D-14, -8.3D-01, r^2= 2.0D+00 + MO Center= -4.9D-01, -6.6D-16, -8.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.104086 2 H s 6 -1.019497 1 O s @@ -92446,7 +93326,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.352807 1 O pz 3 0.273336 1 O px Vector 8 Occ=0.000000D+00 E= 8.926708D-01 - MO Center= 6.8D-01, 4.0D-14, -7.1D-01, r^2= 1.4D+00 + MO Center= 6.8D-01, -8.5D-17, -7.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.302935 3 H s 18 -1.079212 3 H s @@ -92456,7 +93336,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.240813 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.098497D+00 - MO Center= 1.7D-01, 4.3D-13, 5.7D-01, r^2= 1.3D+00 + MO Center= 1.7D-01, 1.1D-12, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.007338 1 O s 2 -1.085438 1 O s @@ -92466,13 +93346,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.348057 2 H s 7 0.288983 1 O px Vector 10 Occ=0.000000D+00 E= 1.157413D+00 - MO Center= -1.7D-02, 9.8D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.7D-02, -8.6D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040508 1 O py 4 -0.956969 1 O py Vector 11 Occ=0.000000D+00 E= 1.201726D+00 - MO Center= -3.1D-01, -1.7D-13, -2.9D-02, r^2= 9.5D-01 + MO Center= -3.1D-01, -1.0D-13, -2.9D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.939782 2 H s 7 0.762907 1 O px @@ -92482,7 +93362,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.197103 3 H s Vector 12 Occ=0.000000D+00 E= 1.369215D+00 - MO Center= -9.9D-02, 4.0D-15, -4.3D-02, r^2= 1.2D+00 + MO Center= -9.9D-02, 8.4D-14, -4.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.095802 1 O px 17 1.049880 2 H s @@ -92492,7 +93372,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.155543 1 O dzz 2 0.153366 1 O s Vector 13 Occ=0.000000D+00 E= 1.469421D+00 - MO Center= -1.2D-01, -1.1D-13, -2.2D-01, r^2= 1.4D+00 + MO Center= -1.2D-01, -2.4D-14, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.007355 1 O s 9 -1.463447 1 O pz @@ -92502,13 +93382,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.283284 1 O px 16 -0.233219 2 H s Vector 14 Occ=0.000000D+00 E= 2.026522D+00 - MO Center= -1.1D-02, 1.7D-13, 1.7D-01, r^2= 6.1D-01 + MO Center= -1.1D-02, 4.0D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.676280 1 O dyz 11 0.429415 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.041151D+00 - MO Center= -1.4D-02, 9.5D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= -1.4D-02, 9.0D-15, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.999611 1 O dxx 13 -0.501393 1 O dyy @@ -92518,13 +93398,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.795959200483 0.000000000000 1.312356630096 - 0.000000000000 7.212948231888 0.000000000000 - 1.312356630096 0.000000000000 2.416989031405 + 4.795959201503 0.000000000000 1.312356630254 + 0.000000000000 7.212948233703 0.000000000000 + 1.312356630254 0.000000000000 2.416989032200 Mulliken analysis of the total density -------------------------------------- @@ -92540,7 +93420,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.039890 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -92563,17 +93443,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0958953179 A.U. DMX 0.0398896028 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0951691044 DMZEFC 0.0000000000 + DMZ -1.0951691045 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0958953179 A.U. Dipole moment 2.7855091079 Debye(s) - DMX 0.1013900235 DMXEFC 0.0000000000 + DMX 0.1013900234 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.7836632435 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -92595,8 +93475,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -92610,7 +93490,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 52.4s + Forming initial guess at 100.8s Loading old vectors from job with title : @@ -92618,7 +93498,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 52.4s + Starting SCF solution at 100.8s @@ -92633,55 +93513,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9163955691 1.26D-01 6.94D-02 49.1 - 2 -75.9176827537 9.48D-03 4.80D-03 49.2 - 3 -75.9176962636 5.79D-05 3.31D-05 49.2 - 4 -75.9176962640 5.00D-08 1.96D-08 49.3 + 1 -75.9163955691 1.26D-01 6.94D-02 100.0 + 2 -75.9176827537 9.48D-03 4.80D-03 100.1 + 3 -75.9176962637 5.79D-05 3.31D-05 100.1 + 4 -75.9176962640 5.00D-08 1.96D-08 100.3 Final RHF results ------------------ - Total SCF energy = -75.917696264005 - One-electron energy = -122.644475790172 - Two-electron energy = 37.604888940820 - Nuclear repulsion energy = 9.121890585347 + Total SCF energy = -75.917696264037 + One-electron energy = -122.644475788159 + Two-electron energy = 37.604888939932 + Nuclear repulsion energy = 9.121890584190 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5816 - 2 -1.3778 - 3 -0.6673 - 4 -0.5795 - 5 -0.5112 - 6 0.1513 - 7 0.3013 - 8 0.8944 - 9 1.1032 - 10 1.1586 - 11 1.2289 - 12 1.4040 - 13 1.4854 - 14 2.0232 - 15 2.0265 + 1 -20.5816 + 2 -1.3778 + 3 -0.6673 + 4 -0.5795 + 5 -0.5112 + 6 0.1513 + 7 0.3013 + 8 0.8944 + 9 1.1032 + 10 1.1586 + 11 1.2289 + 12 1.4040 + 13 1.4854 + 14 2.0232 + 15 2.0265 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.377761D+00 - MO Center= -8.1D-02, 3.4D-14, -1.0D-01, r^2= 4.7D-01 + MO Center= -8.1D-02, 1.6D-13, -1.0D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466850 1 O s 6 0.415715 1 O s 1 -0.205953 1 O s 16 0.192261 2 H s Vector 3 Occ=2.000000D+00 E=-6.672825D-01 - MO Center= 8.4D-03, -2.4D-13, 1.6D-01, r^2= 6.4D-01 + MO Center= 8.4D-03, 1.0D-13, 1.6D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.450002 1 O pz 6 0.383390 1 O s @@ -92690,7 +93570,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.171043 1 O px Vector 4 Occ=2.000000D+00 E=-5.794685D-01 - MO Center= 1.7D-01, 1.2D-13, -1.4D-01, r^2= 9.3D-01 + MO Center= 1.7D-01, -1.4D-14, -1.4D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.427870 1 O px 7 0.298779 1 O px @@ -92698,13 +93578,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.239716 1 O pz 9 -0.199333 1 O pz Vector 5 Occ=2.000000D+00 E=-5.112412D-01 - MO Center= -2.2D-02, -4.9D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.2D-02, -5.0D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647374 1 O py 8 0.502746 1 O py Vector 6 Occ=0.000000D+00 E= 1.512644D-01 - MO Center= 4.8D-01, 7.0D-14, -7.9D-01, r^2= 1.8D+00 + MO Center= 4.8D-01, -1.3D-14, -7.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.062649 3 H s 6 -0.923105 1 O s @@ -92713,7 +93593,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.213780 1 O px Vector 7 Occ=0.000000D+00 E= 3.013499D-01 - MO Center= -5.2D-01, 7.7D-14, -8.1D-01, r^2= 2.1D+00 + MO Center= -5.2D-01, 1.3D-15, -8.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.095769 2 H s 6 -1.046479 1 O s @@ -92721,17 +93601,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.331798 1 O pz 3 0.275676 1 O px Vector 8 Occ=0.000000D+00 E= 8.944386D-01 - MO Center= 6.6D-01, 3.7D-14, -6.3D-01, r^2= 1.4D+00 + MO Center= 6.6D-01, 8.8D-16, -6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.240881 3 H s 18 -1.056155 3 H s 6 -0.669722 1 O s 16 0.397085 2 H s 9 0.362709 1 O pz 17 -0.287425 2 H s - 12 0.238372 1 O dxz 5 -0.237728 1 O pz + 5 -0.237728 1 O pz 12 0.238372 1 O dxz 2 0.228709 1 O s 7 0.171136 1 O px Vector 9 Occ=0.000000D+00 E= 1.103155D+00 - MO Center= 1.8D-01, 4.2D-13, 5.7D-01, r^2= 1.3D+00 + MO Center= 1.8D-01, 1.2D-12, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.963682 1 O s 2 -1.062134 1 O s @@ -92741,13 +93621,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.340408 3 H s 7 0.302215 1 O px Vector 10 Occ=0.000000D+00 E= 1.158579D+00 - MO Center= -1.7D-02, -4.3D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.7D-02, -1.1D-12, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040149 1 O py 4 -0.957480 1 O py Vector 11 Occ=0.000000D+00 E= 1.228947D+00 - MO Center= -2.3D-01, -1.8D-14, 2.9D-02, r^2= 1.0D+00 + MO Center= -2.3D-01, 9.8D-15, 2.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.949209 1 O px 16 0.828851 2 H s @@ -92757,7 +93637,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 0.161300 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.404005D+00 - MO Center= -2.1D-01, 1.1D-14, -1.4D-01, r^2= 1.1D+00 + MO Center= -2.1D-01, 1.1D-13, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.161523 2 H s 7 1.003249 1 O px @@ -92767,7 +93647,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.224406 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.485366D+00 - MO Center= -7.3D-02, -1.0D-13, -2.1D-01, r^2= 1.4D+00 + MO Center= -7.3D-02, -2.6D-15, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.159410 1 O s 9 -1.466048 1 O pz @@ -92777,7 +93657,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.352539 2 H s 7 -0.228155 1 O px Vector 14 Occ=0.000000D+00 E= 2.023213D+00 - MO Center= -1.4D-02, 5.1D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= -1.4D-02, 1.5D-15, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.998932 1 O dxx 15 -0.544314 1 O dzz @@ -92785,7 +93665,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.165930 1 O s Vector 15 Occ=0.000000D+00 E= 2.026532D+00 - MO Center= -8.9D-03, 2.0D-13, 1.7D-01, r^2= 6.1D-01 + MO Center= -8.9D-03, 4.2D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.632713 1 O dyz 11 0.573340 1 O dxy @@ -92793,13 +93673,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.326721548735 0.000000000000 1.290778861395 - 0.000000000000 6.991226089499 0.000000000000 - 1.290778861395 0.000000000000 2.664504540765 + 4.326721549733 0.000000000000 1.290778861535 + 0.000000000000 6.991226091105 0.000000000000 + 1.290778861535 0.000000000000 2.664504541372 Mulliken analysis of the total density -------------------------------------- @@ -92815,7 +93695,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.047276 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -92838,21 +93718,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0679318671 A.U. DMX 0.0472755891 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0668849476 DMZEFC 0.0000000000 + DMZ -1.0668849477 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0679318671 A.U. - Dipole moment 2.7144325684 Debye(s) - DMX 0.1201634700 DMXEFC 0.0000000000 + Dipole moment 2.7144325685 Debye(s) + DMX 0.1201634699 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7117715444 DMZEFC 0.0000000000 + DMZ -2.7117715445 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7144325684 DEBYE(S) + Total dipole 2.7144325685 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -92870,8 +93750,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -92885,7 +93765,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 52.5s + Forming initial guess at 101.1s Loading old vectors from job with title : @@ -92893,7 +93773,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 52.5s + Starting SCF solution at 101.1s @@ -92908,55 +93788,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9207619667 1.19D-01 6.30D-02 49.3 - 2 -75.9218458375 7.56D-03 3.07D-03 49.3 - 3 -75.9218531193 4.91D-05 2.22D-05 49.4 - 4 -75.9218531195 4.06D-08 1.79D-08 49.4 + 1 -75.9207619667 1.19D-01 6.30D-02 100.3 + 2 -75.9218458376 7.56D-03 3.07D-03 100.4 + 3 -75.9218531193 4.91D-05 2.22D-05 100.4 + 4 -75.9218531196 4.06D-08 1.79D-08 100.5 Final RHF results ------------------ - Total SCF energy = -75.921853119549 - One-electron energy = -122.937307729680 - Two-electron energy = 37.741497822407 - Nuclear repulsion energy = 9.273956787724 + Total SCF energy = -75.921853119585 + One-electron energy = -122.937307728326 + Two-electron energy = 37.741497821821 + Nuclear repulsion energy = 9.273956786920 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5762 - 2 -1.3829 - 3 -0.6723 - 4 -0.5853 - 5 -0.5105 - 6 0.1598 - 7 0.3050 - 8 0.8986 - 9 1.1070 - 10 1.1598 - 11 1.2464 - 12 1.4390 - 13 1.5000 - 14 2.0051 - 15 2.0270 + 1 -20.5762 + 2 -1.3829 + 3 -0.6723 + 4 -0.5853 + 5 -0.5105 + 6 0.1598 + 7 0.3050 + 8 0.8986 + 9 1.1070 + 10 1.1598 + 11 1.2464 + 12 1.4390 + 13 1.5000 + 14 2.0051 + 15 2.0270 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.382893D+00 - MO Center= -9.2D-02, 3.7D-14, -1.0D-01, r^2= 4.6D-01 + MO Center= -9.2D-02, 1.6D-13, -1.0D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467990 1 O s 6 0.408641 1 O s 1 -0.206370 1 O s 16 0.197145 2 H s Vector 3 Occ=2.000000D+00 E=-6.722788D-01 - MO Center= 3.0D-02, -2.3D-13, 1.3D-01, r^2= 6.4D-01 + MO Center= 3.0D-02, 8.8D-14, 1.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407381 1 O pz 3 0.365823 1 O px @@ -92965,7 +93845,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.162095 1 O s Vector 4 Occ=2.000000D+00 E=-5.852766D-01 - MO Center= 1.6D-01, 9.7D-14, -9.1D-02, r^2= 9.2D-01 + MO Center= 1.6D-01, 3.5D-15, -9.1D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.366487 1 O px 5 -0.325663 1 O pz @@ -92980,7 +93860,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 4 0.646651 1 O py 8 0.503523 1 O py Vector 6 Occ=0.000000D+00 E= 1.598113D-01 - MO Center= 5.0D-01, 7.4D-14, -7.7D-01, r^2= 1.9D+00 + MO Center= 5.0D-01, -1.2D-14, -7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.087371 3 H s 6 -0.981060 1 O s @@ -92989,7 +93869,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.211337 1 O px Vector 7 Occ=0.000000D+00 E= 3.050270D-01 - MO Center= -5.5D-01, 7.9D-14, -7.8D-01, r^2= 2.1D+00 + MO Center= -5.5D-01, 2.8D-15, -7.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.090483 2 H s 6 -1.069924 1 O s @@ -92997,33 +93877,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.309004 1 O pz 3 0.276248 1 O px Vector 8 Occ=0.000000D+00 E= 8.986134D-01 - MO Center= 6.6D-01, 3.8D-14, -5.5D-01, r^2= 1.4D+00 + MO Center= 6.6D-01, 1.6D-15, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.180494 3 H s 18 -1.044293 3 H s 6 -0.671907 1 O s 16 0.424501 2 H s 9 0.373303 1 O pz 12 0.234533 1 O dxz - 5 -0.230280 1 O pz 17 -0.230077 2 H s - 7 0.229856 1 O px 2 0.213360 1 O s + 5 -0.230280 1 O pz 7 0.229856 1 O px + 17 -0.230077 2 H s 2 0.213360 1 O s Vector 9 Occ=0.000000D+00 E= 1.107008D+00 - MO Center= 2.0D-01, 3.7D-13, 5.7D-01, r^2= 1.3D+00 + MO Center= 2.0D-01, 1.2D-12, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.882188 1 O s 2 -1.026833 1 O s 9 0.690581 1 O pz 5 -0.514505 1 O pz 13 -0.384152 1 O dyy 19 -0.384129 3 H s - 15 -0.358418 1 O dzz 16 0.349596 2 H s - 10 -0.348252 1 O dxx 7 0.329843 1 O px + 15 -0.358418 1 O dzz 10 -0.348252 1 O dxx + 16 0.349596 2 H s 7 0.329843 1 O px Vector 10 Occ=0.000000D+00 E= 1.159833D+00 - MO Center= -1.7D-02, -2.6D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.7D-02, -1.1D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039829 1 O py 4 -0.957936 1 O py Vector 11 Occ=0.000000D+00 E= 1.246382D+00 - MO Center= -1.7D-01, 2.0D-14, 7.4D-02, r^2= 1.1D+00 + MO Center= -1.7D-01, 1.5D-14, 7.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.082663 1 O px 16 0.742197 2 H s @@ -93033,7 +93913,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.184151 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.438954D+00 - MO Center= -3.4D-01, -2.1D-15, -2.2D-01, r^2= 1.0D+00 + MO Center= -3.4D-01, 1.1D-13, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.318878 2 H s 6 -1.079112 1 O s @@ -93043,7 +93923,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.292293 1 O dyy 12 -0.224884 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.499984D+00 - MO Center= -8.6D-03, -7.6D-14, -2.0D-01, r^2= 1.3D+00 + MO Center= -8.6D-03, 3.9D-14, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.208430 1 O s 9 -1.430450 1 O pz @@ -93053,14 +93933,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.417032 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.005106D+00 - MO Center= -1.5D-02, 3.4D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.5D-02, -1.0D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.977388 1 O dxx 15 -0.658273 1 O dzz 13 -0.273844 1 O dyy 12 0.271324 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.026997D+00 - MO Center= -6.5D-03, 2.0D-13, 1.6D-01, r^2= 6.1D-01 + MO Center= -6.5D-03, 5.1D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.556634 1 O dyz 11 0.756116 1 O dxy @@ -93068,13 +93948,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.882089032432 0.000000000000 1.269201092558 - 0.000000000000 6.807002808343 0.000000000000 - 1.269201092558 0.000000000000 2.924913775912 + 3.882089032665 0.000000000000 1.269201092643 + 0.000000000000 6.807002809430 0.000000000000 + 1.269201092643 0.000000000000 2.924913776764 Mulliken analysis of the total density -------------------------------------- @@ -93090,7 +93970,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.057519 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -93113,17 +93993,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0359198544 A.U. - DMX 0.0575187580 DMXEFC 0.0000000000 + DMX 0.0575187579 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0343217765 DMZEFC 0.0000000000 + DMZ -1.0343217764 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0359198544 A.U. Dipole moment 2.6330655332 Debye(s) - DMX 0.1461992050 DMXEFC 0.0000000000 + DMX 0.1461992049 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.6290035935 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -93145,8 +94025,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -93160,7 +94040,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 52.7s + Forming initial guess at 101.4s Loading old vectors from job with title : @@ -93168,7 +94048,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 52.7s + Starting SCF solution at 101.4s @@ -93183,55 +94063,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9225431322 1.12D-01 5.38D-02 49.4 - 2 -75.9234642109 6.29D-03 2.69D-03 49.5 - 3 -75.9234684331 8.12D-06 4.29D-06 49.5 - 4 -75.9234684331 2.96D-08 1.12D-08 49.5 + 1 -75.9225431322 1.12D-01 5.38D-02 100.6 + 2 -75.9234642110 6.29D-03 2.69D-03 100.6 + 3 -75.9234684331 8.12D-06 4.29D-06 100.8 + 4 -75.9234684331 2.96D-08 1.12D-08 100.8 Final RHF results ------------------ - Total SCF energy = -75.923468433070 - One-electron energy = -123.194143423969 - Two-electron energy = 37.862891115137 - Nuclear repulsion energy = 9.407783875762 + Total SCF energy = -75.923468433103 + One-electron energy = -123.194143422804 + Two-electron energy = 37.862891114632 + Nuclear repulsion energy = 9.407783875069 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5709 - 2 -1.3865 - 3 -0.6810 - 4 -0.5862 - 5 -0.5095 - 6 0.1674 - 7 0.3080 - 8 0.9060 - 9 1.1102 - 10 1.1612 - 11 1.2567 - 12 1.4681 - 13 1.5088 - 14 1.9910 - 15 2.0274 + 1 -20.5709 + 2 -1.3865 + 3 -0.6810 + 4 -0.5862 + 5 -0.5095 + 6 0.1674 + 7 0.3080 + 8 0.9060 + 9 1.1102 + 10 1.1612 + 11 1.2567 + 12 1.4681 + 13 1.5088 + 14 1.9910 + 15 2.0274 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.386509D+00 - MO Center= -1.0D-01, 5.7D-14, -9.7D-02, r^2= 4.6D-01 + MO Center= -1.0D-01, 1.5D-13, -9.7D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469237 1 O s 6 0.402414 1 O s 1 -0.206892 1 O s 16 0.201759 2 H s Vector 3 Occ=2.000000D+00 E=-6.810454D-01 - MO Center= 6.1D-02, -1.1D-13, 8.4D-02, r^2= 6.6D-01 + MO Center= 6.1D-02, 7.1D-14, 8.4D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.419055 1 O px 5 0.350166 1 O pz @@ -93239,22 +94119,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.241982 1 O px 9 0.183133 1 O pz Vector 4 Occ=2.000000D+00 E=-5.862339D-01 - MO Center= 1.4D-01, 1.3D-13, -3.1D-02, r^2= 9.0D-01 + MO Center= 1.4D-01, 2.5D-14, -3.1D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400299 1 O pz 9 0.301573 1 O pz 3 -0.297849 1 O px 18 -0.248150 3 H s - 6 0.230391 1 O s 19 -0.214918 3 H s - 7 -0.213957 1 O px + 6 0.230391 1 O s 7 -0.213957 1 O px + 19 -0.214918 3 H s Vector 5 Occ=2.000000D+00 E=-5.094650D-01 - MO Center= -2.3D-02, -8.1D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.3D-02, -5.0D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645965 1 O py 8 0.504277 1 O py Vector 6 Occ=0.000000D+00 E= 1.674325D-01 - MO Center= 5.3D-01, 8.2D-14, -7.4D-01, r^2= 1.9D+00 + MO Center= 5.3D-01, -1.0D-14, -7.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.112179 3 H s 6 -1.034197 1 O s @@ -93263,7 +94143,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.208192 1 O px Vector 7 Occ=0.000000D+00 E= 3.079584D-01 - MO Center= -5.8D-01, 8.1D-14, -7.5D-01, r^2= 2.1D+00 + MO Center= -5.8D-01, 4.3D-15, -7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.086816 2 H s 6 -1.090091 1 O s @@ -93271,7 +94151,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.285040 1 O pz 3 0.275229 1 O px Vector 8 Occ=0.000000D+00 E= 9.060197D-01 - MO Center= 6.6D-01, 4.6D-14, -4.9D-01, r^2= 1.4D+00 + MO Center= 6.6D-01, 1.9D-15, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.126586 3 H s 18 -1.043888 3 H s @@ -93281,7 +94161,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.203595 1 O s 17 -0.168009 2 H s Vector 9 Occ=0.000000D+00 E= 1.110170D+00 - MO Center= 2.2D-01, 1.5D-12, 5.6D-01, r^2= 1.3D+00 + MO Center= 2.2D-01, 1.1D-12, 5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.772258 1 O s 2 -0.983602 1 O s @@ -93291,13 +94171,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.351312 1 O dzz 10 -0.328667 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.161181D+00 - MO Center= -1.6D-02, -9.7D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.6D-02, -1.0D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039523 1 O py 4 -0.958363 1 O py Vector 11 Occ=0.000000D+00 E= 1.256677D+00 - MO Center= -1.5D-01, -1.4D-14, 1.1D-01, r^2= 1.2D+00 + MO Center= -1.5D-01, 1.0D-14, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.175339 1 O px 16 0.697828 2 H s @@ -93307,7 +94187,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.177581 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.468128D+00 - MO Center= -4.5D-01, -4.2D-14, -2.9D-01, r^2= 9.7D-01 + MO Center= -4.5D-01, 5.9D-14, -2.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.828702 1 O s 17 -1.514098 2 H s @@ -93317,7 +94197,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.343140 1 O dyy 19 0.299105 3 H s Vector 13 Occ=0.000000D+00 E= 1.508804D+00 - MO Center= 5.8D-02, -7.9D-14, -1.9D-01, r^2= 1.2D+00 + MO Center= 5.8D-02, 9.8D-14, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.047119 1 O s 9 -1.319197 1 O pz @@ -93327,14 +94207,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.334597 1 O pz 3 -0.271396 1 O px Vector 14 Occ=0.000000D+00 E= 1.991030D+00 - MO Center= -1.5D-02, 8.3D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.5D-02, -9.1D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.926540 1 O dxx 15 -0.774554 1 O dzz 12 0.220162 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.027363D+00 - MO Center= -4.2D-03, 2.0D-13, 1.5D-01, r^2= 6.1D-01 + MO Center= -4.2D-03, 5.4D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.428507 1 O dyz 11 0.977120 1 O dxy @@ -93342,13 +94222,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.462061651574 0.000000000000 1.247623323584 - 0.000000000000 6.660278388419 0.000000000000 - 1.247623323584 0.000000000000 3.198216736845 + 3.462061651821 0.000000000000 1.247623323651 + 0.000000000000 6.660278389307 0.000000000000 + 1.247623323651 0.000000000000 3.198216737486 Mulliken analysis of the total density -------------------------------------- @@ -93364,7 +94244,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.070012 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -93387,7 +94267,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0011369755 A.U. DMX 0.0700115390 DMXEFC 0.0000000000 @@ -93397,7 +94277,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 1.0011369755 A.U. Dipole moment 2.5446556053 Debye(s) - DMX 0.1779529271 DMXEFC 0.0000000000 + DMX 0.1779529270 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.5384256746 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -93419,8 +94299,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -93434,7 +94314,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 52.8s + Forming initial guess at 101.7s Loading old vectors from job with title : @@ -93442,7 +94322,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 52.8s + Starting SCF solution at 101.7s @@ -93457,55 +94337,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9221951680 1.05D-01 4.38D-02 49.6 - 2 -75.9229891867 5.69D-03 2.35D-03 49.6 - 3 -75.9229922099 2.91D-05 1.18D-05 49.6 - 4 -75.9229922100 2.24D-08 9.98D-09 49.7 + 1 -75.9221951680 1.05D-01 4.38D-02 100.9 + 2 -75.9229891867 5.69D-03 2.35D-03 100.9 + 3 -75.9229922099 2.91D-05 1.18D-05 101.0 + 4 -75.9229922100 2.24D-08 9.98D-09 101.1 Final RHF results ------------------ - Total SCF energy = -75.922992209967 - One-electron energy = -123.408179433536 - Two-electron energy = 37.966434204990 - Nuclear repulsion energy = 9.518753018579 + Total SCF energy = -75.922992209994 + One-electron energy = -123.408179432619 + Two-electron energy = 37.966434204590 + Nuclear repulsion energy = 9.518753018034 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5658 - 2 -1.3885 - 3 -0.6925 - 4 -0.5828 - 5 -0.5081 - 6 0.1739 - 7 0.3101 - 8 0.9166 - 9 1.1126 - 10 1.1626 - 11 1.2621 - 12 1.4878 - 13 1.5083 - 14 1.9859 - 15 2.0269 + 1 -20.5658 + 2 -1.3885 + 3 -0.6925 + 4 -0.5828 + 5 -0.5081 + 6 0.1739 + 7 0.3101 + 8 0.9166 + 9 1.1126 + 10 1.1626 + 11 1.2621 + 12 1.4878 + 13 1.5083 + 14 1.9859 + 15 2.0269 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.388455D+00 - MO Center= -1.2D-01, 6.0D-14, -9.1D-02, r^2= 4.6D-01 + MO Center= -1.2D-01, 1.5D-13, -9.1D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470443 1 O s 6 0.397584 1 O s 1 -0.207494 1 O s 16 0.205794 2 H s Vector 3 Occ=2.000000D+00 E=-6.925311D-01 - MO Center= 9.2D-02, -8.6D-14, 4.1D-02, r^2= 6.8D-01 + MO Center= 9.2D-02, 5.6D-14, 4.1D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.453944 1 O px 5 0.292714 1 O pz @@ -93513,7 +94393,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.260456 1 O px Vector 4 Occ=2.000000D+00 E=-5.827680D-01 - MO Center= 1.1D-01, 1.1D-13, 2.5D-02, r^2= 8.6D-01 + MO Center= 1.1D-01, 4.5D-14, 2.5D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.454999 1 O pz 9 0.336549 1 O pz @@ -93522,13 +94402,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.174301 1 O px 2 0.154070 1 O s Vector 5 Occ=2.000000D+00 E=-5.080662D-01 - MO Center= -2.4D-02, -8.2D-13, 1.0D-01, r^2= 5.9D-01 + MO Center= -2.4D-02, -5.1D-13, 1.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645278 1 O py 8 0.505049 1 O py Vector 6 Occ=0.000000D+00 E= 1.738758D-01 - MO Center= 5.6D-01, 8.4D-14, -7.1D-01, r^2= 2.0D+00 + MO Center= 5.6D-01, -8.8D-15, -7.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.136573 3 H s 6 -1.080346 1 O s @@ -93537,7 +94417,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.204780 1 O px Vector 7 Occ=0.000000D+00 E= 3.100957D-01 - MO Center= -6.2D-01, 8.3D-14, -7.2D-01, r^2= 2.2D+00 + MO Center= -6.2D-01, 5.4D-15, -7.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.083850 2 H s 6 -1.107507 1 O s @@ -93545,7 +94425,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.272812 1 O px 9 0.260614 1 O pz Vector 8 Occ=0.000000D+00 E= 9.166410D-01 - MO Center= 6.8D-01, 5.5D-14, -4.3D-01, r^2= 1.4D+00 + MO Center= 6.8D-01, 1.5D-15, -4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.083277 3 H s 18 -1.054998 3 H s @@ -93555,7 +94435,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.199601 1 O s Vector 9 Occ=0.000000D+00 E= 1.112639D+00 - MO Center= 2.4D-01, 1.3D-12, 5.3D-01, r^2= 1.3D+00 + MO Center= 2.4D-01, 1.0D-12, 5.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.632379 1 O s 2 -0.932053 1 O s @@ -93565,13 +94445,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.340184 1 O dzz 10 -0.305729 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.162637D+00 - MO Center= -1.6D-02, -7.6D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.6D-02, -9.2D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039207 1 O py 4 -0.958791 1 O py Vector 11 Occ=0.000000D+00 E= 1.262145D+00 - MO Center= -1.5D-01, -2.0D-14, 1.4D-01, r^2= 1.2D+00 + MO Center= -1.5D-01, 6.3D-15, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.244038 1 O px 16 0.691644 2 H s @@ -93581,7 +94461,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.176410 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.487850D+00 - MO Center= -4.8D-01, -1.5D-13, -3.8D-01, r^2= 1.1D+00 + MO Center= -4.8D-01, -4.6D-14, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.055296 1 O s 17 -1.740162 2 H s @@ -93591,24 +94471,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.354537 1 O dyy 15 -0.320936 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.508253D+00 - MO Center= 5.4D-02, -2.0D-15, -1.5D-01, r^2= 1.0D+00 + MO Center= 5.4D-02, 1.8D-13, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.085083 1 O s 9 -0.956027 1 O pz 16 -0.859574 2 H s 2 -0.637813 1 O s 3 -0.570971 1 O px 18 -0.522825 3 H s - 10 -0.423649 1 O dxx 15 -0.374127 1 O dzz - 7 0.372758 1 O px 19 -0.354859 3 H s + 10 -0.423649 1 O dxx 7 0.372758 1 O px + 15 -0.374127 1 O dzz 19 -0.354859 3 H s Vector 14 Occ=0.000000D+00 E= 1.985921D+00 - MO Center= -1.4D-02, -2.3D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.4D-02, 5.1D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.877000 1 O dzz 10 -0.845205 1 O dxx 12 -0.155203 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.026931D+00 - MO Center= -2.9D-03, 1.8D-13, 1.4D-01, r^2= 6.1D-01 + MO Center= -2.9D-03, 5.4D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.238129 1 O dyz 11 1.209630 1 O dxy @@ -93616,13 +94496,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.066639406161 0.000000000000 1.226045554473 - 0.000000000000 6.551052829728 0.000000000000 - 1.226045554473 0.000000000000 3.484413423566 + 3.066639406419 0.000000000000 1.226045554523 + 0.000000000000 6.551052830390 0.000000000000 + 1.226045554523 0.000000000000 3.484413423971 Mulliken analysis of the total density -------------------------------------- @@ -93661,12 +94541,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9644647523 A.U. DMX 0.0842688026 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9607762628 DMZEFC 0.0000000000 + DMZ -0.9607762629 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9644647523 A.U. @@ -93693,8 +94573,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -93708,7 +94588,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 53.0s + Forming initial guess at 102.0s Loading old vectors from job with title : @@ -93716,7 +94596,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 53.0s + Starting SCF solution at 102.0s @@ -93731,55 +94611,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9203466629 1.00D-01 3.50D-02 49.7 - 2 -75.9210462491 5.59D-03 2.02D-03 49.7 - 3 -75.9210490208 1.81D-05 5.68D-06 49.8 - 4 -75.9210490208 1.55D-08 6.39D-09 49.8 + 1 -75.9203466629 1.00D-01 3.50D-02 101.2 + 2 -75.9210462491 5.59D-03 2.02D-03 101.2 + 3 -75.9210490208 1.81D-05 5.68D-06 101.3 + 4 -75.9210490208 1.55D-08 6.39D-09 101.4 Final RHF results ------------------ - Total SCF energy = -75.921049020803 - One-electron energy = -123.573517185422 - Two-electron energy = 38.049892093667 - Nuclear repulsion energy = 9.602576070952 + Total SCF energy = -75.921049020823 + One-electron energy = -123.573517184812 + Two-electron energy = 38.049892093398 + Nuclear repulsion energy = 9.602576070592 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5609 - 2 -1.3886 - 3 -0.7051 - 4 -0.5760 - 5 -0.5063 - 6 0.1789 - 7 0.3115 - 8 0.9297 - 9 1.1144 - 10 1.1642 - 11 1.2644 - 12 1.4825 - 13 1.5132 - 14 1.9920 - 15 2.0253 + 1 -20.5609 + 2 -1.3886 + 3 -0.7051 + 4 -0.5760 + 5 -0.5063 + 6 0.1789 + 7 0.3115 + 8 0.9297 + 9 1.1144 + 10 1.1642 + 11 1.2644 + 12 1.4825 + 13 1.5132 + 14 1.9920 + 15 2.0253 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.388587D+00 - MO Center= -1.3D-01, 6.5D-14, -8.3D-02, r^2= 4.6D-01 + MO Center= -1.3D-01, 1.5D-13, -8.3D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471511 1 O s 6 0.394588 1 O s - 16 0.208961 2 H s 1 -0.208147 1 O s + 1 -0.208147 1 O s 16 0.208961 2 H s Vector 3 Occ=2.000000D+00 E=-7.050923D-01 - MO Center= 1.2D-01, -6.6D-14, 8.2D-03, r^2= 7.0D-01 + MO Center= 1.2D-01, 4.5D-14, 8.2D-03, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474559 1 O px 7 0.269390 1 O px @@ -93787,7 +94667,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.242966 1 O pz 18 0.153522 3 H s Vector 4 Occ=2.000000D+00 E=-5.759740D-01 - MO Center= 9.7D-02, 9.5D-14, 6.7D-02, r^2= 8.3D-01 + MO Center= 9.7D-02, 6.1D-14, 6.7D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.492672 1 O pz 9 0.362212 1 O pz @@ -93796,13 +94676,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.155051 1 O s Vector 5 Occ=2.000000D+00 E=-5.062741D-01 - MO Center= -2.5D-02, -8.4D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= -2.5D-02, -5.1D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644546 1 O py 8 0.505884 1 O py Vector 6 Occ=0.000000D+00 E= 1.789246D-01 - MO Center= 6.0D-01, 8.5D-14, -6.7D-01, r^2= 2.0D+00 + MO Center= 6.0D-01, -7.3D-15, -6.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.159830 3 H s 6 -1.117542 1 O s @@ -93811,7 +94691,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.201447 1 O px Vector 7 Occ=0.000000D+00 E= 3.114819D-01 - MO Center= -6.6D-01, 8.4D-14, -6.9D-01, r^2= 2.2D+00 + MO Center= -6.6D-01, 6.4D-15, -6.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.080989 2 H s 6 -1.122759 1 O s @@ -93819,7 +94699,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.269228 1 O px 9 0.236393 1 O pz Vector 8 Occ=0.000000D+00 E= 9.296881D-01 - MO Center= 7.1D-01, 6.9D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= 7.1D-01, -1.7D-16, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.077836 3 H s 19 -1.055485 3 H s @@ -93829,7 +94709,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.201970 1 O s Vector 9 Occ=0.000000D+00 E= 1.114407D+00 - MO Center= 2.6D-01, 1.1D-12, 5.1D-01, r^2= 1.2D+00 + MO Center= 2.6D-01, 8.8D-13, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.455980 1 O s 2 -0.869351 1 O s @@ -93839,13 +94719,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.324822 1 O dzz 10 -0.278912 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.164228D+00 - MO Center= -1.6D-02, -4.8D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.6D-02, -7.6D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038856 1 O py 4 -0.959251 1 O py Vector 11 Occ=0.000000D+00 E= 1.264394D+00 - MO Center= -1.7D-01, -4.5D-14, 1.7D-01, r^2= 1.2D+00 + MO Center= -1.7D-01, 5.0D-15, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.297495 1 O px 6 -0.737365 1 O s @@ -93855,7 +94735,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.168823 3 H s Vector 12 Occ=0.000000D+00 E= 1.482508D+00 - MO Center= -8.2D-02, -2.5D-13, -3.5D-01, r^2= 1.4D+00 + MO Center= -8.2D-02, -4.5D-14, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.724432 1 O s 2 -1.397119 1 O s @@ -93865,7 +94745,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.384402 2 H s 19 -0.263995 3 H s Vector 13 Occ=0.000000D+00 E= 1.513180D+00 - MO Center= -3.7D-01, 2.7D-14, -1.9D-01, r^2= 8.6D-01 + MO Center= -3.7D-01, 1.4D-13, -1.9D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.128757 2 H s 7 0.821701 1 O px @@ -93875,14 +94755,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.319511 1 O dxz 19 -0.304527 3 H s Vector 14 Occ=0.000000D+00 E= 1.991956D+00 - MO Center= -1.2D-02, 2.8D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.2D-02, 3.1D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.951420 1 O dzz 10 -0.743668 1 O dxx 13 -0.171346 1 O dyy 6 -0.157009 1 O s Vector 15 Occ=0.000000D+00 E= 2.025268D+00 - MO Center= -3.0D-03, 1.5D-13, 1.3D-01, r^2= 6.1D-01 + MO Center= -3.0D-03, 5.0D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.405522 1 O dxy 14 1.010675 1 O dyz @@ -93890,13 +94770,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.695822296194 0.000000000000 1.204467785227 - 0.000000000000 6.479326132268 0.000000000000 - 1.204467785227 0.000000000000 3.783503836075 + 2.695822296459 0.000000000000 1.204467785258 + 0.000000000000 6.479326132678 0.000000000000 + 1.204467785258 0.000000000000 3.783503836220 Mulliken analysis of the total density -------------------------------------- @@ -93935,7 +94815,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9264457572 A.U. DMX 0.0999649733 DMXEFC 0.0000000000 @@ -93945,9 +94825,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.9264457572 A.U. Dipole moment 2.3548080301 Debye(s) - DMX 0.2540875384 DMXEFC 0.0000000000 + DMX 0.2540875383 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3410596706 DMZEFC 0.0000000000 + DMZ -2.3410596707 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.3548080301 DEBYE(S) @@ -93967,8 +94847,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -93982,7 +94862,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 53.1s + Forming initial guess at 102.3s Loading old vectors from job with title : @@ -93990,7 +94870,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 53.1s + Starting SCF solution at 102.3s @@ -94005,55 +94885,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9176905791 9.75D-02 3.62D-02 49.9 - 2 -75.9183261860 5.62D-03 1.94D-03 49.9 - 3 -75.9183289984 1.40D-05 4.63D-06 49.9 - 4 -75.9183289984 8.19D-08 3.43D-08 50.0 + 1 -75.9176905791 9.75D-02 3.62D-02 101.5 + 2 -75.9183261860 5.62D-03 1.94D-03 101.5 + 3 -75.9183289984 1.40D-05 4.63D-06 101.6 + 4 -75.9183289984 8.19D-08 3.43D-08 101.7 Final RHF results ------------------ - Total SCF energy = -75.918328998422 - One-electron energy = -123.685552736334 - Two-electron energy = 38.111595182961 - Nuclear repulsion energy = 9.655628554952 + Total SCF energy = -75.918328998431 + One-electron energy = -123.685552736087 + Two-electron energy = 38.111595182844 + Nuclear repulsion energy = 9.655628554812 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5562 - 2 -1.3868 - 3 -0.7173 - 4 -0.5668 - 5 -0.5040 - 6 0.1824 - 7 0.3122 - 8 0.9433 - 9 1.1158 - 10 1.1660 - 11 1.2650 - 12 1.4576 - 13 1.5236 - 14 2.0069 - 15 2.0226 + 1 -20.5562 + 2 -1.3868 + 3 -0.7173 + 4 -0.5668 + 5 -0.5040 + 6 0.1824 + 7 0.3122 + 8 0.9433 + 9 1.1158 + 10 1.1660 + 11 1.2650 + 12 1.4576 + 13 1.5236 + 14 2.0069 + 15 2.0226 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.386787D+00 - MO Center= -1.4D-01, 6.9D-14, -7.3D-02, r^2= 4.6D-01 + MO Center= -1.4D-01, 1.5D-13, -7.3D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472396 1 O s 6 0.393655 1 O s 16 0.211024 2 H s 1 -0.208815 1 O s Vector 3 Occ=2.000000D+00 E=-7.172759D-01 - MO Center= 1.4D-01, -4.9D-14, -1.3D-02, r^2= 7.0D-01 + MO Center= 1.4D-01, 3.8D-14, -1.3D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486423 1 O px 7 0.272841 1 O px @@ -94061,7 +94941,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.201804 1 O pz 18 0.171726 3 H s Vector 4 Occ=2.000000D+00 E=-5.668470D-01 - MO Center= 8.4D-02, 7.9D-14, 9.7D-02, r^2= 8.0D-01 + MO Center= 8.4D-02, 7.4D-14, 9.7D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.519086 1 O pz 9 0.382408 1 O pz @@ -94069,13 +94949,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.163339 3 H s 2 0.151898 1 O s Vector 5 Occ=2.000000D+00 E=-5.040446D-01 - MO Center= -2.5D-02, -8.5D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= -2.5D-02, -5.2D-13, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643731 1 O py 8 0.506823 1 O py Vector 6 Occ=0.000000D+00 E= 1.823837D-01 - MO Center= 6.4D-01, 8.4D-14, -6.3D-01, r^2= 2.1D+00 + MO Center= 6.4D-01, -5.9D-15, -6.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.180939 3 H s 6 -1.144408 1 O s @@ -94084,7 +94964,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.198395 1 O px Vector 7 Occ=0.000000D+00 E= 3.122311D-01 - MO Center= -7.1D-01, 8.6D-14, -6.5D-01, r^2= 2.2D+00 + MO Center= -7.1D-01, 7.3D-15, -6.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.077694 2 H s 6 -1.136139 1 O s @@ -94092,7 +94972,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.264774 1 O px 9 0.212835 1 O pz Vector 8 Occ=0.000000D+00 E= 9.433173D-01 - MO Center= 7.5D-01, 8.8D-14, -3.9D-01, r^2= 1.3D+00 + MO Center= 7.5D-01, -4.7D-15, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.111349 3 H s 19 -1.048216 3 H s @@ -94102,7 +94982,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.210801 1 O s Vector 9 Occ=0.000000D+00 E= 1.115762D+00 - MO Center= 2.8D-01, 8.9D-13, 4.8D-01, r^2= 1.2D+00 + MO Center= 2.8D-01, 7.2D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.238916 1 O s 9 0.869752 1 O pz @@ -94112,13 +94992,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.304433 1 O dzz 10 -0.248944 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165991D+00 - MO Center= -1.6D-02, -1.3D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.6D-02, -5.5D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038450 1 O py 4 -0.959773 1 O py Vector 11 Occ=0.000000D+00 E= 1.265019D+00 - MO Center= -2.2D-01, -9.8D-14, 2.1D-01, r^2= 1.1D+00 + MO Center= -2.2D-01, -6.4D-15, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.337541 1 O px 6 -0.995383 1 O s @@ -94128,7 +95008,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.178321 1 O s 10 0.153437 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.457567D+00 - MO Center= 4.1D-02, -2.9D-13, -3.2D-01, r^2= 1.3D+00 + MO Center= 4.1D-02, -4.0D-14, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.483685 1 O s 2 -1.281616 1 O s @@ -94138,7 +95018,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.386466 1 O dzz 5 0.367111 1 O pz Vector 13 Occ=0.000000D+00 E= 1.523565D+00 - MO Center= -5.0D-01, -2.2D-14, -2.3D-01, r^2= 8.8D-01 + MO Center= -5.0D-01, 7.6D-14, -2.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.693911 1 O s 17 -1.414125 2 H s @@ -94148,14 +95028,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.346623 1 O dxz 9 -0.306243 1 O pz Vector 14 Occ=0.000000D+00 E= 2.006866D+00 - MO Center= -1.0D-02, 2.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.0D-02, 6.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.994759 1 O dzz 10 -0.636147 1 O dxx 13 -0.306736 1 O dyy 6 -0.216396 1 O s Vector 15 Occ=0.000000D+00 E= 2.022557D+00 - MO Center= -4.1D-03, 1.1D-13, 1.2D-01, r^2= 6.1D-01 + MO Center= -4.1D-03, 4.1D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.538949 1 O dxy 14 0.793226 1 O dyz @@ -94163,13 +95043,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.349610321671 0.000000000000 1.182890015844 - 0.000000000000 6.445098296041 0.000000000000 - 1.182890015844 0.000000000000 4.095487974370 + 2.349610321940 0.000000000000 1.182890015857 + 0.000000000000 6.445098296173 0.000000000000 + 1.182890015857 0.000000000000 4.095487974233 Mulliken analysis of the total density -------------------------------------- @@ -94208,7 +95088,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8873547141 A.U. DMX 0.1169386378 DMXEFC 0.0000000000 @@ -94220,7 +95100,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 2.2554477583 Debye(s) DMX 0.2972306163 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2357769457 DMZEFC 0.0000000000 + DMZ -2.2357769458 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2554477583 DEBYE(S) @@ -94240,8 +95120,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -94255,7 +95135,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 53.3s + Forming initial guess at 102.5s Loading old vectors from job with title : @@ -94263,7 +95143,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 53.3s + Starting SCF solution at 102.5s @@ -94278,55 +95158,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9148635495 9.65D-02 3.42D-02 50.0 - 2 -75.9154636634 5.16D-03 1.94D-03 50.0 - 3 -75.9154660832 1.29D-05 4.08D-06 50.1 - 4 -75.9154660832 8.28D-08 3.05D-08 50.1 + 1 -75.9148635495 9.65D-02 3.42D-02 101.7 + 2 -75.9154636634 5.16D-03 1.94D-03 101.8 + 3 -75.9154660832 1.29D-05 4.08D-06 101.9 + 4 -75.9154660832 8.28D-08 3.05D-08 102.0 Final RHF results ------------------ - Total SCF energy = -75.915466083240 - One-electron energy = -123.741310032893 - Two-electron energy = 38.150569722212 - Nuclear repulsion energy = 9.675274227441 + Total SCF energy = -75.915466083232 + One-electron energy = -123.741310033103 + Two-electron energy = 38.150569722314 + Nuclear repulsion energy = 9.675274227557 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5517 - 2 -1.3830 - 3 -0.7280 - 4 -0.5561 - 5 -0.5013 - 6 0.1841 - 7 0.3125 - 8 0.9542 - 9 1.1179 - 10 1.1680 - 11 1.2662 - 12 1.4292 - 13 1.5306 - 14 2.0194 - 15 2.0262 + 1 -20.5517 + 2 -1.3830 + 3 -0.7280 + 4 -0.5561 + 5 -0.5013 + 6 0.1841 + 7 0.3125 + 8 0.9542 + 9 1.1179 + 10 1.1680 + 11 1.2662 + 12 1.4292 + 13 1.5306 + 14 2.0194 + 15 2.0262 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.382971D+00 - MO Center= -1.5D-01, 7.5D-14, -6.3D-02, r^2= 4.6D-01 + MO Center= -1.5D-01, 1.5D-13, -6.3D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473102 1 O s 6 0.394797 1 O s 16 0.211797 2 H s 1 -0.209465 1 O s Vector 3 Occ=2.000000D+00 E=-7.280027D-01 - MO Center= 1.5D-01, -3.5D-14, -2.6D-02, r^2= 7.1D-01 + MO Center= 1.5D-01, 3.3D-14, -2.6D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493164 1 O px 7 0.273614 1 O px @@ -94334,7 +95214,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.184738 3 H s 5 0.167652 1 O pz Vector 4 Occ=2.000000D+00 E=-5.561157D-01 - MO Center= 7.4D-02, 6.6D-14, 1.2D-01, r^2= 7.7D-01 + MO Center= 7.4D-02, 8.6D-14, 1.2D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.538502 1 O pz 9 0.399707 1 O pz @@ -94342,13 +95222,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.153390 3 H s Vector 5 Occ=2.000000D+00 E=-5.013301D-01 - MO Center= -2.6D-02, -8.7D-13, 9.2D-02, r^2= 6.0D-01 + MO Center= -2.6D-02, -5.3D-13, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642795 1 O py 8 0.507903 1 O py Vector 6 Occ=0.000000D+00 E= 1.840770D-01 - MO Center= 6.9D-01, 8.1D-14, -5.9D-01, r^2= 2.1D+00 + MO Center= 6.9D-01, -4.4D-15, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.198599 3 H s 6 -1.160494 1 O s @@ -94357,15 +95237,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.195660 1 O px Vector 7 Occ=0.000000D+00 E= 3.125013D-01 - MO Center= -7.6D-01, 8.7D-14, -6.0D-01, r^2= 2.2D+00 + MO Center= -7.6D-01, 8.2D-15, -6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.073219 2 H s 6 -1.147280 1 O s - 19 -0.753533 3 H s 7 0.752416 1 O px + 7 0.752416 1 O px 19 -0.753533 3 H s 3 0.259836 1 O px 9 0.190065 1 O pz Vector 8 Occ=0.000000D+00 E= 9.542187D-01 - MO Center= 8.0D-01, 1.2D-13, -4.0D-01, r^2= 1.2D+00 + MO Center= 8.0D-01, -1.2D-14, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.148821 3 H s 19 -1.061914 3 H s @@ -94375,23 +95255,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.161892 1 O px 9 -0.161576 1 O pz Vector 9 Occ=0.000000D+00 E= 1.117912D+00 - MO Center= 2.8D-01, 6.9D-13, 4.6D-01, r^2= 1.2D+00 + MO Center= 2.8D-01, 5.8D-13, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.996109 1 O s 9 0.911452 1 O pz - 7 0.700787 1 O px 2 -0.700132 1 O s + 2 -0.700132 1 O s 7 0.700787 1 O px 5 -0.608956 1 O pz 16 0.559660 2 H s - 19 -0.400145 3 H s 15 -0.278563 1 O dzz - 13 -0.277677 1 O dyy 3 -0.225394 1 O px + 19 -0.400145 3 H s 13 -0.277677 1 O dyy + 15 -0.278563 1 O dzz 3 -0.225394 1 O px Vector 10 Occ=0.000000D+00 E= 1.167973D+00 - MO Center= -1.5D-02, 1.9D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.5D-02, -3.2D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037969 1 O py 4 -0.960382 1 O py Vector 11 Occ=0.000000D+00 E= 1.266226D+00 - MO Center= -2.9D-01, -1.7D-13, 2.6D-01, r^2= 1.1D+00 + MO Center= -2.9D-01, -2.8D-14, 2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.363415 1 O px 6 -1.295172 1 O s @@ -94401,7 +95281,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.232525 1 O dxz 10 0.200146 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.429152D+00 - MO Center= 1.0D-01, -3.6D-13, -3.0D-01, r^2= 1.2D+00 + MO Center= 1.0D-01, -8.4D-14, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.303729 1 O s 2 -1.231245 1 O s @@ -94411,23 +95291,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.368236 3 H s 5 0.353539 1 O pz Vector 13 Occ=0.000000D+00 E= 1.530627D+00 - MO Center= -5.5D-01, -4.8D-14, -2.2D-01, r^2= 9.0D-01 + MO Center= -5.5D-01, 4.6D-14, -2.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.042549 1 O s 17 -1.504149 2 H s 2 -0.964345 1 O s 7 -0.887636 1 O px 3 0.775051 1 O px 16 0.610488 2 H s - 9 -0.379860 1 O pz 5 0.379471 1 O pz + 5 0.379471 1 O pz 9 -0.379860 1 O pz 13 -0.377802 1 O dyy 12 0.346957 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.019391D+00 - MO Center= -5.6D-03, 7.9D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -5.6D-03, 3.3D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.619727 1 O dxy 14 0.611941 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.026232D+00 - MO Center= -9.1D-03, 4.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.1D-03, 9.1D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.012463 1 O dzz 10 -0.531428 1 O dxx @@ -94440,9 +95320,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.028003482594 0.000000000000 1.161312246324 - 0.000000000000 6.448369321046 0.000000000000 - 1.161312246324 0.000000000000 4.420365838452 + 2.028003482334 0.000000000000 1.161312246282 + 0.000000000000 6.448369320910 0.000000000000 + 1.161312246282 0.000000000000 4.420365838576 Mulliken analysis of the total density -------------------------------------- @@ -94484,7 +95364,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8472821211 A.U. - DMX 0.1351726615 DMXEFC 0.0000000000 + DMX 0.1351726616 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8364301192 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. @@ -94513,8 +95393,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -94528,7 +95408,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 53.4s + Forming initial guess at 102.8s Loading old vectors from job with title : @@ -94536,7 +95416,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 53.4s + Starting SCF solution at 102.8s @@ -94551,55 +95431,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9123355297 9.70D-02 3.49D-02 50.1 - 2 -75.9129263409 2.93D-03 1.14D-03 50.2 - 3 -75.9129272866 2.92D-06 1.38D-06 50.2 - 4 -75.9129272866 9.52D-08 4.05D-08 50.2 + 1 -75.9123355296 9.70D-02 3.49D-02 102.0 + 2 -75.9129263409 2.93D-03 1.14D-03 102.1 + 3 -75.9129272866 2.92D-06 1.38D-06 102.2 + 4 -75.9129272866 9.52D-08 4.05D-08 102.3 Final RHF results ------------------ - Total SCF energy = -75.912927286603 - One-electron energy = -123.739663246995 - Two-electron energy = 38.166613241195 - Nuclear repulsion energy = 9.660122719198 + Total SCF energy = -75.912927286583 + One-electron energy = -123.739663247556 + Two-electron energy = 38.166613241444 + Nuclear repulsion energy = 9.660122719529 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5472 - 2 -1.3771 - 3 -0.7365 - 4 -0.5443 - 5 -0.4981 - 6 0.1839 - 7 0.3125 - 8 0.9580 - 9 1.1232 - 10 1.1702 - 11 1.2708 - 12 1.4034 - 13 1.5336 - 14 2.0164 - 15 2.0463 + 1 -20.5472 + 2 -1.3771 + 3 -0.7365 + 4 -0.5443 + 5 -0.4981 + 6 0.1839 + 7 0.3125 + 8 0.9580 + 9 1.1232 + 10 1.1702 + 11 1.2708 + 12 1.4034 + 13 1.5336 + 14 2.0164 + 15 2.0463 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.377103D+00 - MO Center= -1.6D-01, 5.5D-14, -5.1D-02, r^2= 4.6D-01 + MO Center= -1.6D-01, 1.5D-13, -5.1D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473658 1 O s 6 0.397847 1 O s 16 0.211153 2 H s 1 -0.210064 1 O s Vector 3 Occ=2.000000D+00 E=-7.365058D-01 - MO Center= 1.6D-01, -2.8D-14, -3.4D-02, r^2= 7.2D-01 + MO Center= 1.6D-01, 3.0D-14, -3.4D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496760 1 O px 7 0.273403 1 O px @@ -94607,20 +95487,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.194233 3 H s Vector 4 Occ=2.000000D+00 E=-5.443196D-01 - MO Center= 6.6D-02, -6.1D-15, 1.3D-01, r^2= 7.5D-01 + MO Center= 6.6D-02, 9.7D-14, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.553489 1 O pz 9 0.415495 1 O pz 6 0.268650 1 O s 18 -0.174682 3 H s Vector 5 Occ=2.000000D+00 E=-4.980825D-01 - MO Center= -2.6D-02, -6.5D-13, 8.9D-02, r^2= 6.0D-01 + MO Center= -2.6D-02, -5.5D-13, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641711 1 O py 8 0.509151 1 O py Vector 6 Occ=0.000000D+00 E= 1.838579D-01 - MO Center= 7.4D-01, 7.7D-14, -5.4D-01, r^2= 2.1D+00 + MO Center= 7.4D-01, -3.2D-15, -5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.211312 3 H s 6 -1.166464 1 O s @@ -94629,7 +95509,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.193104 1 O px Vector 7 Occ=0.000000D+00 E= 3.124612D-01 - MO Center= -8.1D-01, 7.9D-14, -5.5D-01, r^2= 2.2D+00 + MO Center= -8.1D-01, 9.1D-15, -5.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.066474 2 H s 6 -1.154957 1 O s @@ -94637,7 +95517,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.254893 1 O px 9 0.167849 1 O pz Vector 8 Occ=0.000000D+00 E= 9.579885D-01 - MO Center= 8.5D-01, -1.0D-14, -4.3D-01, r^2= 1.1D+00 + MO Center= 8.5D-01, -2.3D-14, -4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.173686 3 H s 19 -1.084548 3 H s @@ -94646,7 +95526,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.187262 1 O px Vector 9 Occ=0.000000D+00 E= 1.123215D+00 - MO Center= 2.6D-01, 4.3D-13, 4.5D-01, r^2= 1.1D+00 + MO Center= 2.6D-01, 4.8D-13, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.939972 1 O pz 6 0.779700 1 O s @@ -94656,13 +95536,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.240745 1 O dyy 3 -0.199415 1 O px Vector 10 Occ=0.000000D+00 E= 1.170225D+00 - MO Center= -1.5D-02, 4.5D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.5D-02, -1.2D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037401 1 O py 4 -0.961100 1 O py Vector 11 Occ=0.000000D+00 E= 1.270841D+00 - MO Center= -3.4D-01, -2.0D-13, 2.9D-01, r^2= 1.0D+00 + MO Center= -3.4D-01, -6.7D-14, 2.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.607623 1 O s 7 -1.374461 1 O px @@ -94672,7 +95552,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.274427 1 O dxz 10 -0.245151 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.403449D+00 - MO Center= 1.6D-01, -3.4D-13, -2.7D-01, r^2= 1.2D+00 + MO Center= 1.6D-01, -1.4D-13, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.112936 1 O s 2 -1.195366 1 O s @@ -94682,7 +95562,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.367246 1 O pz 16 -0.356430 2 H s Vector 13 Occ=0.000000D+00 E= 1.533551D+00 - MO Center= -5.8D-01, -5.3D-14, -2.1D-01, r^2= 9.2D-01 + MO Center= -5.8D-01, 2.9D-14, -2.1D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.231068 1 O s 17 -1.545109 2 H s @@ -94692,13 +95572,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.352507 1 O pz 12 0.335127 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.016395D+00 - MO Center= -7.0D-03, 5.4D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -7.0D-03, 2.6D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.667194 1 O dxy 14 0.467681 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.046269D+00 - MO Center= -9.3D-03, 6.6D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -9.3D-03, 1.1D-13, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011639 1 O dzz 13 -0.526615 1 O dyy @@ -94711,9 +95591,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.731001778962 0.000000000000 1.139734476668 - 0.000000000000 6.489139207284 0.000000000000 - 1.139734476668 0.000000000000 4.758137428322 + 1.731001778742 0.000000000000 1.139734476609 + 0.000000000000 6.489139206880 0.000000000000 + 1.139734476609 0.000000000000 4.758137428138 Mulliken analysis of the total density -------------------------------------- @@ -94761,12 +95641,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8062184296 A.U. - Dipole moment 2.0492183351 Debye(s) + Dipole moment 2.0492183350 Debye(s) DMX 0.3933525838 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.0111115159 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0492183351 DEBYE(S) + Total dipole 2.0492183350 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -94784,8 +95664,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -94799,7 +95679,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 53.6s + Forming initial guess at 103.1s Loading old vectors from job with title : @@ -94807,7 +95687,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 53.6s + Starting SCF solution at 103.1s @@ -94822,55 +95702,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9103353525 9.86D-02 3.59D-02 50.3 - 2 -75.9109364354 5.00D-03 2.32D-03 50.3 - 3 -75.9109384928 6.61D-06 2.75D-06 50.3 - 4 -75.9109384928 9.76D-08 4.58D-08 50.4 + 1 -75.9103353524 9.86D-02 3.59D-02 102.3 + 2 -75.9109364354 5.00D-03 2.32D-03 102.4 + 3 -75.9109384928 6.61D-06 2.75D-06 102.5 + 4 -75.9109384928 9.76D-08 4.58D-08 102.5 Final RHF results ------------------ - Total SCF energy = -75.910938492804 - One-electron energy = -123.681405278668 - Two-electron energy = 38.160299621064 - Nuclear repulsion energy = 9.610167164800 + Total SCF energy = -75.910938492775 + One-electron energy = -123.681405279607 + Two-electron energy = 38.160299621471 + Nuclear repulsion energy = 9.610167165362 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5428 - 2 -1.3692 - 3 -0.7423 - 4 -0.5319 - 5 -0.4943 - 6 0.1816 - 7 0.3123 - 8 0.9517 - 9 1.1333 - 10 1.1728 - 11 1.2813 - 12 1.3834 - 13 1.5322 - 14 2.0141 - 15 2.0648 + 1 -20.5428 + 2 -1.3692 + 3 -0.7423 + 4 -0.5319 + 5 -0.4943 + 6 0.1816 + 7 0.3123 + 8 0.9517 + 9 1.1333 + 10 1.1728 + 11 1.2813 + 12 1.3834 + 13 1.5322 + 14 2.0141 + 15 2.0648 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.369199D+00 - MO Center= -1.6D-01, 5.3D-14, -3.9D-02, r^2= 4.6D-01 + MO Center= -1.6D-01, 2.9D-14, -3.9D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474097 1 O s 6 0.402525 1 O s 1 -0.210590 1 O s 16 0.209029 2 H s Vector 3 Occ=2.000000D+00 E=-7.422568D-01 - MO Center= 1.7D-01, -2.5D-14, -3.7D-02, r^2= 7.3D-01 + MO Center= 1.7D-01, -1.1D-14, -3.7D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.498253 1 O px 7 0.273262 1 O px @@ -94878,20 +95758,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.201221 3 H s Vector 4 Occ=2.000000D+00 E=-5.318900D-01 - MO Center= 5.9D-02, -5.5D-15, 1.3D-01, r^2= 7.4D-01 + MO Center= 5.9D-02, 1.5D-13, 1.3D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.565556 1 O pz 9 0.430437 1 O pz 6 0.258892 1 O s 18 -0.163208 3 H s Vector 5 Occ=2.000000D+00 E=-4.942569D-01 - MO Center= -2.7D-02, -6.4D-13, 8.5D-02, r^2= 6.0D-01 + MO Center= -2.7D-02, -2.9D-13, 8.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640461 1 O py 8 0.510583 1 O py Vector 6 Occ=0.000000D+00 E= 1.816305D-01 - MO Center= 7.9D-01, 6.8D-14, -4.9D-01, r^2= 2.1D+00 + MO Center= 7.9D-01, -1.6D-14, -4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.217637 3 H s 6 -1.164009 1 O s @@ -94900,7 +95780,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.190472 1 O px Vector 7 Occ=0.000000D+00 E= 3.122552D-01 - MO Center= -8.6D-01, 8.2D-14, -4.9D-01, r^2= 2.3D+00 + MO Center= -8.6D-01, 1.5D-14, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.056098 2 H s 6 -1.157222 1 O s @@ -94908,7 +95788,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.250493 1 O px Vector 8 Occ=0.000000D+00 E= 9.517463D-01 - MO Center= 8.8D-01, 5.7D-15, -4.4D-01, r^2= 1.1D+00 + MO Center= 8.8D-01, -2.4D-14, -4.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.171449 3 H s 19 -1.097448 3 H s @@ -94917,7 +95797,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.160513 1 O pz Vector 9 Occ=0.000000D+00 E= 1.133250D+00 - MO Center= 2.3D-01, 3.4D-13, 4.4D-01, r^2= 1.1D+00 + MO Center= 2.3D-01, 4.2D-13, 4.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.952272 1 O pz 7 0.730687 1 O px @@ -94927,13 +95807,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.201699 3 H s 10 -0.188527 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.172799D+00 - MO Center= -1.5D-02, 5.8D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.5D-02, -1.0D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036738 1 O py 4 -0.961937 1 O py Vector 11 Occ=0.000000D+00 E= 1.281286D+00 - MO Center= -3.6D-01, -2.6D-13, 2.9D-01, r^2= 1.0D+00 + MO Center= -3.6D-01, -1.3D-13, 2.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.946762 1 O s 7 -1.355893 1 O px @@ -94943,7 +95823,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.241789 1 O px Vector 12 Occ=0.000000D+00 E= 1.383386D+00 - MO Center= 2.2D-01, -3.3D-13, -2.2D-01, r^2= 1.3D+00 + MO Center= 2.2D-01, -1.8D-13, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.848207 1 O s 2 -1.144989 1 O s @@ -94953,7 +95833,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.396355 1 O pz 15 -0.309405 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.532208D+00 - MO Center= -6.1D-01, -6.6D-14, -1.9D-01, r^2= 9.3D-01 + MO Center= -6.1D-01, 1.1D-14, -1.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.342652 1 O s 17 -1.564364 2 H s @@ -94963,13 +95843,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.317127 1 O pz 15 -0.316182 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.014083D+00 - MO Center= -8.1D-03, 2.1D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -8.1D-03, 2.5D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.695343 1 O dxy 14 0.352522 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.064789D+00 - MO Center= -1.0D-02, 8.4D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= -1.0D-02, 1.3D-13, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998575 1 O dzz 13 -0.610122 1 O dyy @@ -94982,9 +95862,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.458605210775 0.000000000000 1.118156706876 - 0.000000000000 6.567407954754 0.000000000000 - 1.118156706876 0.000000000000 5.108802743979 + 1.458605210591 0.000000000000 1.118156706798 + 0.000000000000 6.567407954055 0.000000000000 + 1.118156706798 0.000000000000 5.108802743464 Mulliken analysis of the total density -------------------------------------- @@ -95032,12 +95912,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7641320842 A.U. - Dipole moment 1.9422447067 Debye(s) + Dipole moment 1.9422447066 Debye(s) DMX 0.4469123710 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8901279939 DMZEFC 0.0000000000 + DMZ -1.8901279938 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9422447067 DEBYE(S) + Total dipole 1.9422447066 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -95055,8 +95935,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -95070,7 +95950,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 53.7s + Forming initial guess at 103.4s Loading old vectors from job with title : @@ -95078,7 +95958,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 53.7s + Starting SCF solution at 103.4s @@ -95093,55 +95973,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9088303904 1.01D-01 3.70D-02 50.4 - 2 -75.9094596857 6.81D-03 2.76D-03 50.4 - 3 -75.9094644581 3.78D-05 1.45D-05 50.5 - 4 -75.9094644583 4.82D-08 2.00D-08 50.5 + 1 -75.9088303904 1.01D-01 3.70D-02 102.6 + 2 -75.9094596857 6.81D-03 2.76D-03 102.6 + 3 -75.9094644581 3.78D-05 1.45D-05 102.7 + 4 -75.9094644582 4.82D-08 2.00D-08 102.8 Final RHF results ------------------ - Total SCF energy = -75.909464458256 - One-electron energy = -123.569143894669 - Two-electron energy = 38.132908424272 - Nuclear repulsion energy = 9.526771012141 + Total SCF energy = -75.909464458219 + One-electron energy = -123.569143895999 + Two-electron energy = 38.132908424839 + Nuclear repulsion energy = 9.526771012941 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5384 - 2 -1.3593 - 3 -0.7449 - 4 -0.5192 - 5 -0.4898 - 6 0.1774 - 7 0.3120 - 8 0.9368 - 9 1.1464 - 10 1.1757 - 11 1.2969 - 12 1.3719 - 13 1.5266 - 14 2.0129 - 15 2.0810 + 1 -20.5384 + 2 -1.3593 + 3 -0.7449 + 4 -0.5192 + 5 -0.4898 + 6 0.1774 + 7 0.3120 + 8 0.9368 + 9 1.1464 + 10 1.1757 + 11 1.2969 + 12 1.3719 + 13 1.5266 + 14 2.0129 + 15 2.0810 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.359334D+00 - MO Center= -1.7D-01, 5.6D-14, -2.7D-02, r^2= 4.7D-01 + MO Center= -1.7D-01, 3.3D-14, -2.7D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474439 1 O s 6 0.408514 1 O s 1 -0.211031 1 O s 16 0.205444 2 H s Vector 3 Occ=2.000000D+00 E=-7.449213D-01 - MO Center= 1.8D-01, -2.6D-14, -3.7D-02, r^2= 7.4D-01 + MO Center= 1.8D-01, -1.1D-14, -3.7D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.498194 1 O px 7 0.273880 1 O px @@ -95149,20 +96029,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.199923 1 O s Vector 4 Occ=2.000000D+00 E=-5.191932D-01 - MO Center= 5.2D-02, -1.2D-14, 1.4D-01, r^2= 7.2D-01 + MO Center= 5.2D-02, 1.8D-13, 1.4D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575612 1 O pz 9 0.444783 1 O pz 6 0.245972 1 O s 18 -0.151717 3 H s Vector 5 Occ=2.000000D+00 E=-4.898178D-01 - MO Center= -2.7D-02, -6.4D-13, 8.2D-02, r^2= 6.0D-01 + MO Center= -2.7D-02, -3.3D-13, 8.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639039 1 O py 8 0.512200 1 O py Vector 6 Occ=0.000000D+00 E= 1.773743D-01 - MO Center= 8.3D-01, 6.2D-14, -4.5D-01, r^2= 2.0D+00 + MO Center= 8.3D-01, -1.3D-14, -4.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.216522 3 H s 6 -1.155410 1 O s @@ -95171,7 +96051,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.187486 1 O px Vector 7 Occ=0.000000D+00 E= 3.119750D-01 - MO Center= -9.1D-01, 8.4D-14, -4.3D-01, r^2= 2.3D+00 + MO Center= -9.1D-01, 1.8D-14, -4.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.040721 2 H s 6 -1.151885 1 O s @@ -95179,7 +96059,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.247190 1 O px Vector 8 Occ=0.000000D+00 E= 9.367840D-01 - MO Center= 8.7D-01, 3.0D-14, -4.4D-01, r^2= 1.1D+00 + MO Center= 8.7D-01, -2.9D-14, -4.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.147906 3 H s 19 -1.096961 3 H s @@ -95188,7 +96068,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.177469 1 O s 6 0.164006 1 O s Vector 9 Occ=0.000000D+00 E= 1.146439D+00 - MO Center= 1.9D-01, 4.0D-13, 4.2D-01, r^2= 1.1D+00 + MO Center= 1.9D-01, 5.6D-13, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.956322 1 O pz 5 -0.782501 1 O pz @@ -95198,13 +96078,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.184677 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.175739D+00 - MO Center= -1.5D-02, 5.5D-13, 9.6D-02, r^2= 1.1D+00 + MO Center= -1.5D-02, -2.0D-13, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035978 1 O py 4 -0.962896 1 O py Vector 11 Occ=0.000000D+00 E= 1.296875D+00 - MO Center= -3.3D-01, -3.5D-13, 2.2D-01, r^2= 1.1D+00 + MO Center= -3.3D-01, -1.8D-13, 2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.420366 1 O s 7 -1.219966 1 O px @@ -95214,7 +96094,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.237294 3 H s 15 -0.184249 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.371939D+00 - MO Center= 2.6D-01, -2.8D-13, -1.2D-01, r^2= 1.3D+00 + MO Center= 2.6D-01, -1.6D-13, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.353708 1 O s 2 -1.026019 1 O s @@ -95224,23 +96104,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.286287 1 O dzz 13 -0.257736 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.526624D+00 - MO Center= -6.3D-01, -7.6D-14, -1.6D-01, r^2= 9.5D-01 + MO Center= -6.3D-01, -2.8D-16, -1.6D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.409699 1 O s 17 -1.572621 2 H s 2 -1.097464 1 O s 7 -0.951348 1 O px 3 0.793754 1 O px 16 0.537758 2 H s 13 -0.381905 1 O dyy 9 -0.338328 1 O pz - 15 -0.337272 1 O dzz 12 0.277436 1 O dxz + 15 -0.337272 1 O dzz 5 0.276224 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012854D+00 - MO Center= -9.0D-03, 1.9D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -9.0D-03, 2.0D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.712226 1 O dxy 14 0.258670 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.080977D+00 - MO Center= -1.1D-02, 1.0D-13, 1.3D-01, r^2= 6.2D-01 + MO Center= -1.1D-02, 1.4D-13, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.978591 1 O dzz 13 -0.676834 1 O dyy @@ -95253,9 +96133,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.210813778033 0.000000000000 1.096578936948 - 0.000000000000 6.683175563456 0.000000000000 - 1.096578936948 0.000000000000 5.472361785423 + 1.210813777882 0.000000000000 1.096578936852 + 0.000000000000 6.683175562436 0.000000000000 + 1.096578936852 0.000000000000 5.472361784554 Mulliken analysis of the total density -------------------------------------- @@ -95271,7 +96151,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.198509 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -95326,8 +96206,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -95341,7 +96221,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 53.9s + Forming initial guess at 103.7s Loading old vectors from job with title : @@ -95349,7 +96229,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 53.9s + Starting SCF solution at 103.7s @@ -95364,55 +96244,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9075629904 1.03D-01 3.79D-02 50.6 - 2 -75.9082372084 7.75D-03 3.11D-03 50.6 - 3 -75.9082451997 4.54D-05 2.00D-05 50.6 - 4 -75.9082451999 6.00D-08 2.49D-08 50.7 + 1 -75.9075629904 1.03D-01 3.79D-02 102.9 + 2 -75.9082372084 7.75D-03 3.11D-03 102.9 + 3 -75.9082451997 4.54D-05 2.00D-05 103.0 + 4 -75.9082451998 6.00D-08 2.49D-08 103.1 Final RHF results ------------------ - Total SCF energy = -75.908245199877 - One-electron energy = -123.407035538647 - Two-electron energy = 38.086284182598 - Nuclear repulsion energy = 9.412506156172 + Total SCF energy = -75.908245199837 + One-electron energy = -123.407035540370 + Two-electron energy = 38.086284183324 + Nuclear repulsion energy = 9.412506157209 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5340 - 2 -1.3476 - 3 -0.7443 - 4 -0.5065 - 5 -0.4847 - 6 0.1712 - 7 0.3116 - 8 0.9170 - 9 1.1597 - 10 1.1791 - 11 1.3082 - 12 1.3781 - 13 1.5170 - 14 2.0130 - 15 2.0949 + 1 -20.5340 + 2 -1.3476 + 3 -0.7443 + 4 -0.5065 + 5 -0.4847 + 6 0.1712 + 7 0.3116 + 8 0.9170 + 9 1.1597 + 10 1.1791 + 11 1.3082 + 12 1.3781 + 13 1.5170 + 14 2.0130 + 15 2.0949 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.347646D+00 - MO Center= -1.7D-01, 5.9D-14, -1.4D-02, r^2= 4.7D-01 + MO Center= -1.7D-01, 3.7D-14, -1.4D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474679 1 O s 6 0.415509 1 O s 1 -0.211390 1 O s 16 0.200513 2 H s Vector 3 Occ=2.000000D+00 E=-7.443321D-01 - MO Center= 1.8D-01, -2.6D-14, -3.5D-02, r^2= 7.6D-01 + MO Center= 1.8D-01, -1.1D-14, -3.5D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496874 1 O px 7 0.275699 1 O px @@ -95420,20 +96300,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.189902 1 O s Vector 4 Occ=2.000000D+00 E=-5.065483D-01 - MO Center= 4.5D-02, -2.2D-14, 1.3D-01, r^2= 7.1D-01 + MO Center= 4.5D-02, 2.1D-13, 1.3D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.584237 1 O pz 9 0.458550 1 O pz 6 0.230138 1 O s Vector 5 Occ=2.000000D+00 E=-4.847463D-01 - MO Center= -2.7D-02, -6.4D-13, 7.8D-02, r^2= 6.0D-01 + MO Center= -2.7D-02, -3.9D-13, 7.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637456 1 O py 8 0.513988 1 O py Vector 6 Occ=0.000000D+00 E= 1.711599D-01 - MO Center= 8.7D-01, 5.5D-14, -4.0D-01, r^2= 2.0D+00 + MO Center= 8.7D-01, -1.1D-14, -4.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.207582 3 H s 6 -1.142889 1 O s @@ -95442,7 +96322,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.180295 1 O pz 18 0.159139 3 H s Vector 7 Occ=0.000000D+00 E= 3.116454D-01 - MO Center= -9.5D-01, 8.6D-14, -3.7D-01, r^2= 2.3D+00 + MO Center= -9.5D-01, 2.2D-14, -3.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.019244 2 H s 6 -1.137150 1 O s @@ -95450,7 +96330,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.245448 1 O px Vector 8 Occ=0.000000D+00 E= 9.170443D-01 - MO Center= 8.6D-01, 5.6D-14, -4.1D-01, r^2= 1.2D+00 + MO Center= 8.6D-01, -2.7D-14, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.117742 3 H s 19 -1.092021 3 H s @@ -95458,7 +96338,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.185462 1 O px 12 -0.172569 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.159693D+00 - MO Center= 1.5D-01, 5.4D-13, 4.0D-01, r^2= 1.1D+00 + MO Center= 1.5D-01, 8.3D-13, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.959555 1 O pz 5 -0.837910 1 O pz @@ -95468,13 +96348,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.168860 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.179081D+00 - MO Center= -1.5D-02, 4.5D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= -1.5D-02, -4.2D-13, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035130 1 O py 4 -0.963968 1 O py Vector 11 Occ=0.000000D+00 E= 1.308184D+00 - MO Center= -1.8D-01, -5.7D-13, 2.3D-02, r^2= 1.3D+00 + MO Center= -1.8D-01, -3.1D-13, 2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.975638 1 O s 2 -1.022281 1 O s @@ -95484,7 +96364,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.310243 1 O dxz 15 -0.261295 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.378088D+00 - MO Center= 1.9D-01, -1.2D-13, 8.7D-02, r^2= 1.3D+00 + MO Center= 1.9D-01, -7.0D-14, 8.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.417513 1 O px 6 1.395334 1 O s @@ -95494,7 +96374,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.363467 3 H s 10 -0.338387 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.517034D+00 - MO Center= -6.6D-01, -8.8D-14, -1.3D-01, r^2= 9.8D-01 + MO Center= -6.6D-01, -1.2D-14, -1.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.449588 1 O s 17 -1.578436 2 H s @@ -95504,13 +96384,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.291873 1 O pz 5 0.229106 1 O pz Vector 14 Occ=0.000000D+00 E= 2.013010D+00 - MO Center= -9.8D-03, 1.8D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= -9.8D-03, 1.5D-14, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.722277 1 O dxy 14 0.180414 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.094854D+00 - MO Center= -1.3D-02, 1.1D-13, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.3D-02, 1.5D-13, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.955907 1 O dzz 13 -0.728572 1 O dyy @@ -95523,9 +96403,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.987627480737 0.000000000000 1.075001166883 - 0.000000000000 6.836442033391 0.000000000000 - 1.075001166883 0.000000000000 5.848814552654 + 0.987627480615 0.000000000000 1.075001166769 + 0.000000000000 6.836442032023 0.000000000000 + 1.075001166769 0.000000000000 5.848814551408 Mulliken analysis of the total density -------------------------------------- @@ -95541,7 +96421,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.222825 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -95574,7 +96454,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.6770990312 A.U. Dipole moment 1.7210270795 Debye(s) - DMX 0.5663679283 DMXEFC 0.0000000000 + DMX 0.5663679284 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.6251650926 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -95596,8 +96476,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -95611,7 +96491,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 54.0s + Forming initial guess at 104.0s Loading old vectors from job with title : @@ -95619,7 +96499,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 54.0s + Starting SCF solution at 104.0s @@ -95634,55 +96514,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9061294857 1.06D-01 3.85D-02 50.7 - 2 -75.9068619951 8.59D-03 4.27D-03 50.7 - 3 -75.9068745881 5.33D-05 2.57D-05 50.8 - 4 -75.9068745883 5.73D-08 3.19D-08 50.8 + 1 -75.9061294856 1.06D-01 3.85D-02 103.2 + 2 -75.9068619950 8.59D-03 4.27D-03 103.2 + 3 -75.9068745881 5.33D-05 2.57D-05 103.3 + 4 -75.9068745883 5.73D-08 3.19D-08 103.4 Final RHF results ------------------ - Total SCF energy = -75.906874588317 - One-electron energy = -123.200391166278 - Two-electron energy = 38.022639907900 - Nuclear repulsion energy = 9.270876670061 + Total SCF energy = -75.906874588277 + One-electron energy = -123.200391167995 + Two-electron energy = 38.022639908657 + Nuclear repulsion energy = 9.270876671060 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5295 - 2 -1.3343 - 3 -0.7405 - 4 -0.4942 - 5 -0.4790 - 6 0.1632 - 7 0.3112 - 8 0.8962 - 9 1.1712 - 10 1.1828 - 11 1.3059 - 12 1.4078 - 13 1.5045 - 14 2.0148 - 15 2.1068 + 1 -20.5295 + 2 -1.3343 + 3 -0.7405 + 4 -0.4942 + 5 -0.4790 + 6 0.1632 + 7 0.3112 + 8 0.8962 + 9 1.1712 + 10 1.1828 + 11 1.3059 + 12 1.4078 + 13 1.5045 + 14 2.0148 + 15 2.1068 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.334331D+00 - MO Center= -1.7D-01, 6.2D-14, -1.6D-03, r^2= 4.8D-01 + MO Center= -1.7D-01, 4.4D-14, -1.6D-03, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474795 1 O s 6 0.423248 1 O s 1 -0.211678 1 O s 16 0.194441 2 H s Vector 3 Occ=2.000000D+00 E=-7.404718D-01 - MO Center= 1.8D-01, -2.7D-14, -3.0D-02, r^2= 7.8D-01 + MO Center= 1.8D-01, -1.1D-14, -3.0D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494440 1 O px 7 0.278935 1 O px @@ -95690,29 +96570,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.179790 1 O s Vector 4 Occ=2.000000D+00 E=-4.942313D-01 - MO Center= 3.7D-02, -3.7D-14, 1.3D-01, r^2= 7.0D-01 + MO Center= 3.7D-02, 2.7D-13, 1.3D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.591809 1 O pz 9 0.471625 1 O pz 6 0.211491 1 O s Vector 5 Occ=2.000000D+00 E=-4.790481D-01 - MO Center= -2.7D-02, -6.4D-13, 7.5D-02, r^2= 6.1D-01 + MO Center= -2.7D-02, -4.8D-13, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635736 1 O py 8 0.515917 1 O py Vector 6 Occ=0.000000D+00 E= 1.631506D-01 - MO Center= 8.9D-01, 4.9D-14, -3.5D-01, r^2= 2.0D+00 + MO Center= 8.9D-01, -9.0D-15, -3.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.191178 3 H s 6 -1.128044 1 O s 17 0.462700 2 H s 7 -0.307427 1 O px 9 0.303822 1 O pz 3 -0.179816 1 O px - 18 0.170575 3 H s 5 0.170177 1 O pz + 5 0.170177 1 O pz 18 0.170575 3 H s Vector 7 Occ=0.000000D+00 E= 3.112283D-01 - MO Center= -9.8D-01, 8.5D-14, -3.0D-01, r^2= 2.3D+00 + MO Center= -9.8D-01, 2.8D-14, -3.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.991015 2 H s 6 -1.112102 1 O s @@ -95720,7 +96600,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.245576 1 O px Vector 8 Occ=0.000000D+00 E= 8.962349D-01 - MO Center= 8.5D-01, 8.0D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= 8.5D-01, -1.3D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.089650 3 H s 19 -1.089288 3 H s @@ -95728,7 +96608,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.170083 1 O px 10 0.159925 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.171222D+00 - MO Center= 1.1D-01, 7.9D-13, 3.8D-01, r^2= 1.1D+00 + MO Center= 1.1D-01, 1.3D-12, 3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.964660 1 O pz 5 -0.878265 1 O pz @@ -95738,23 +96618,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.155220 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.182841D+00 - MO Center= -1.6D-02, 2.9D-13, 8.6D-02, r^2= 1.1D+00 + MO Center= -1.6D-02, -8.3D-13, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034205 1 O py 4 -0.965132 1 O py Vector 11 Occ=0.000000D+00 E= 1.305899D+00 - MO Center= 1.8D-02, -7.5D-13, -1.1D-01, r^2= 1.4D+00 + MO Center= 1.8D-02, -4.4D-13, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.112781 1 O s 2 -1.156905 1 O s 16 -0.735124 2 H s 17 -0.650051 2 H s 19 -0.630056 3 H s 10 -0.555204 1 O dxx 3 -0.395099 1 O px 9 -0.393733 1 O pz - 7 -0.316009 1 O px 15 -0.307125 1 O dzz + 7 -0.316009 1 O px 13 -0.306200 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.407829D+00 - MO Center= 8.6D-02, -2.3D-14, 2.2D-01, r^2= 1.2D+00 + MO Center= 8.6D-02, -1.7D-14, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.552546 1 O px 16 0.781691 2 H s @@ -95764,7 +96644,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.376117 1 O pz 9 -0.357436 1 O pz Vector 13 Occ=0.000000D+00 E= 1.504457D+00 - MO Center= -6.7D-01, -9.7D-14, -7.8D-02, r^2= 1.0D+00 + MO Center= -6.7D-01, -2.6D-14, -7.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.463578 1 O s 17 -1.594452 2 H s @@ -95774,13 +96654,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.228753 1 O pz 5 0.166897 1 O pz Vector 14 Occ=0.000000D+00 E= 2.014769D+00 - MO Center= -1.0D-02, 1.7D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= -1.0D-02, 1.0D-14, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.727996 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106821D+00 - MO Center= -1.4D-02, 1.2D-13, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.4D-02, 1.6D-13, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.933469 1 O dzz 13 -0.767682 1 O dyy @@ -95793,9 +96673,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.789046318885 0.000000000000 1.053423396681 - 0.000000000000 7.027207364557 0.000000000000 - 1.053423396681 0.000000000000 6.238161045672 + 0.789046318471 0.000000000000 1.053423396513 + 0.000000000000 7.027207363173 0.000000000000 + 1.053423396513 0.000000000000 6.238161044702 Mulliken analysis of the total density -------------------------------------- @@ -95811,7 +96691,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.248620 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -95836,19 +96716,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6326545321 A.U. - DMX 0.2486204594 DMXEFC 0.0000000000 + Dipole moment 0.6326545320 A.U. + DMX 0.2486204595 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5817556395 DMZEFC 0.0000000000 + DMZ -0.5817556394 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6326545321 A.U. + Total dipole 0.6326545320 A.U. - Dipole moment 1.6080595769 Debye(s) - DMX 0.6319349512 DMXEFC 0.0000000000 + Dipole moment 1.6080595767 Debye(s) + DMX 0.6319349513 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4786865186 DMZEFC 0.0000000000 + DMZ -1.4786865183 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6080595769 DEBYE(S) + Total dipole 1.6080595767 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -95866,8 +96746,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -95881,7 +96761,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 54.2s + Forming initial guess at 104.3s Loading old vectors from job with title : @@ -95889,7 +96769,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 54.2s + Starting SCF solution at 104.3s @@ -95904,55 +96784,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9040771487 1.08D-01 3.85D-02 50.8 - 2 -75.9048775631 9.49D-03 5.49D-03 50.9 - 3 -75.9048969239 6.63D-05 3.01D-05 50.9 - 4 -75.9048969242 4.00D-08 1.54D-08 51.0 + 1 -75.9040771487 1.08D-01 3.85D-02 103.5 + 2 -75.9048775631 9.49D-03 5.49D-03 103.5 + 3 -75.9048969239 6.63D-05 3.01D-05 103.6 + 4 -75.9048969241 4.00D-08 1.54D-08 103.7 Final RHF results ------------------ - Total SCF energy = -75.904896924179 - One-electron energy = -122.955199758143 - Two-electron energy = 37.944320221668 - Nuclear repulsion energy = 9.105982612296 + Total SCF energy = -75.904896924148 + One-electron energy = -122.955199760162 + Two-electron energy = 37.944320222544 + Nuclear repulsion energy = 9.105982613470 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5249 - 2 -1.3196 - 3 -0.7335 - 4 -0.4825 - 5 -0.4728 - 6 0.1536 - 7 0.3106 - 8 0.8768 - 9 1.1808 - 10 1.1870 - 11 1.2964 - 12 1.4441 - 13 1.4961 - 14 2.0183 - 15 2.1174 + 1 -20.5249 + 2 -1.3196 + 3 -0.7335 + 4 -0.4825 + 5 -0.4728 + 6 0.1536 + 7 0.3106 + 8 0.8768 + 9 1.1808 + 10 1.1870 + 11 1.2964 + 12 1.4441 + 13 1.4961 + 14 2.0183 + 15 2.1174 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.319644D+00 - MO Center= -1.6D-01, 6.4D-14, 1.0D-02, r^2= 4.9D-01 + MO Center= -1.6D-01, 5.6D-14, 1.0D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474757 1 O s 6 0.431518 1 O s 1 -0.211915 1 O s 16 0.187495 2 H s Vector 3 Occ=2.000000D+00 E=-7.334579D-01 - MO Center= 1.8D-01, -2.7D-14, -2.5D-02, r^2= 8.0D-01 + MO Center= 1.8D-01, -1.2D-14, -2.5D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490959 1 O px 7 0.283571 1 O px @@ -95960,20 +96840,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.169499 1 O s Vector 4 Occ=2.000000D+00 E=-4.824754D-01 - MO Center= 2.8D-02, -6.1D-14, 1.2D-01, r^2= 6.9D-01 + MO Center= 2.8D-02, 3.7D-13, 1.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.598574 1 O pz 9 0.483824 1 O pz 6 0.190062 1 O s Vector 5 Occ=2.000000D+00 E=-4.727629D-01 - MO Center= -2.7D-02, -6.3D-13, 7.2D-02, r^2= 6.1D-01 + MO Center= -2.7D-02, -6.4D-13, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633920 1 O py 8 0.517942 1 O py Vector 6 Occ=0.000000D+00 E= 1.535892D-01 - MO Center= 9.1D-01, 4.3D-14, -3.1D-01, r^2= 2.0D+00 + MO Center= 9.1D-01, -8.8D-15, -3.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.168292 3 H s 6 -1.111616 1 O s @@ -95982,7 +96862,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.175178 1 O px 5 0.157934 1 O pz Vector 7 Occ=0.000000D+00 E= 3.106380D-01 - MO Center= -9.9D-01, 8.3D-14, -2.4D-01, r^2= 2.3D+00 + MO Center= -9.9D-01, 3.5D-14, -2.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.955848 2 H s 6 -1.076866 1 O s @@ -95990,7 +96870,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.247699 1 O px Vector 8 Occ=0.000000D+00 E= 8.768066D-01 - MO Center= 8.5D-01, 1.0D-13, -3.4D-01, r^2= 1.3D+00 + MO Center= 8.5D-01, 2.0D-14, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.090463 3 H s 18 -1.066485 3 H s @@ -95998,7 +96878,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.168637 1 O dxx 3 0.155417 1 O px Vector 9 Occ=0.000000D+00 E= 1.180777D+00 - MO Center= 7.1D-02, 1.1D-12, 3.5D-01, r^2= 1.1D+00 + MO Center= 7.1D-02, 2.3D-12, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.972303 1 O pz 5 -0.906198 1 O pz @@ -96007,13 +96887,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.152055 1 O dzz 10 -0.150557 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.187010D+00 - MO Center= -1.6D-02, 9.9D-14, 8.1D-02, r^2= 1.1D+00 + MO Center= -1.6D-02, -1.7D-12, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033226 1 O py 4 -0.966360 1 O py Vector 11 Occ=0.000000D+00 E= 1.296407D+00 - MO Center= 1.2D-01, -8.9D-13, -1.4D-01, r^2= 1.4D+00 + MO Center= 1.2D-01, -6.0D-13, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.032007 1 O s 2 -1.175747 1 O s @@ -96023,7 +96903,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.324333 1 O dyy 15 -0.321306 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.444104D+00 - MO Center= -5.0D-02, -5.6D-14, 1.3D-01, r^2= 1.2D+00 + MO Center= -5.0D-02, -2.5D-14, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.228739 1 O s 7 1.142481 1 O px @@ -96033,7 +96913,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.312937 3 H s 17 -0.292171 2 H s Vector 13 Occ=0.000000D+00 E= 1.496093D+00 - MO Center= -5.7D-01, -6.2D-14, 7.4D-02, r^2= 1.2D+00 + MO Center= -5.7D-01, -2.8D-14, 7.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.249440 1 O s 7 -1.617697 1 O px @@ -96043,13 +96923,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.150092 3 H s Vector 14 Occ=0.000000D+00 E= 2.018255D+00 - MO Center= -1.1D-02, 1.7D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= -1.1D-02, 5.3D-15, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730866 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.117361D+00 - MO Center= -1.4D-02, 1.3D-13, 9.9D-02, r^2= 6.1D-01 + MO Center= -1.4D-02, 1.7D-13, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.912970 1 O dzz 13 -0.796434 1 O dyy @@ -96062,9 +96942,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.615070292479 0.000000000000 1.031845626343 - 0.000000000000 7.255471556957 0.000000000000 - 1.031845626343 0.000000000000 6.640401264478 + 0.615070292130 0.000000000000 1.031845626157 + 0.000000000000 7.255471555235 0.000000000000 + 1.031845626157 0.000000000000 6.640401263106 Mulliken analysis of the total density -------------------------------------- @@ -96080,14 +96960,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.275499 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.519861 0.000000 0.474656 2 2 0 0 -1.451957 0.000000 6.579845 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.491182 0.000000 -0.982208 2 0 2 0 -5.424093 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -96108,16 +96988,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.5883501763 A.U. DMX 0.2754994686 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5198614939 DMZEFC 0.0000000000 + DMZ -0.5198614938 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.5883501763 A.U. - Dipole moment 1.4954482860 Debye(s) - DMX 0.7002550940 DMXEFC 0.0000000000 + Dipole moment 1.4954482858 Debye(s) + DMX 0.7002550942 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3213661035 DMZEFC 0.0000000000 + DMZ -1.3213661032 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4954482860 DEBYE(S) + Total dipole 1.4954482858 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -96135,8 +97015,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -96150,7 +97030,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 54.3s + Forming initial guess at 104.6s Loading old vectors from job with title : @@ -96158,7 +97038,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 54.3s + Starting SCF solution at 104.6s @@ -96173,55 +97053,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9009941409 1.10D-01 3.75D-02 51.0 - 2 -75.9018679994 1.05D-02 6.73D-03 51.0 - 3 -75.9018968792 1.07D-04 4.85D-05 51.0 - 4 -75.9018968798 2.57D-08 7.61D-09 51.1 + 1 -75.9009941409 1.10D-01 3.75D-02 103.8 + 2 -75.9018679994 1.05D-02 6.73D-03 103.8 + 3 -75.9018968792 1.07D-04 4.85D-05 103.9 + 4 -75.9018968798 2.57D-08 7.61D-09 104.0 Final RHF results ------------------ - Total SCF energy = -75.901896879844 - One-electron energy = -122.677618598622 - Two-electron energy = 37.853540234443 - Nuclear repulsion energy = 8.922181484334 + Total SCF energy = -75.901896879825 + One-electron energy = -122.677618600922 + Two-electron energy = 37.853540235426 + Nuclear repulsion energy = 8.922181485670 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5204 - 2 -1.3039 - 3 -0.7235 - 4 -0.4715 - 5 -0.4660 - 6 0.1428 - 7 0.3098 - 8 0.8601 - 9 1.1887 - 10 1.1915 - 11 1.2844 - 12 1.4458 - 13 1.5246 - 14 2.0235 - 15 2.1269 + 1 -20.5204 + 2 -1.3039 + 3 -0.7235 + 4 -0.4715 + 5 -0.4660 + 6 0.1428 + 7 0.3098 + 8 0.8601 + 9 1.1887 + 10 1.1915 + 11 1.2844 + 12 1.4458 + 13 1.5246 + 14 2.0235 + 15 2.1269 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.303890D+00 - MO Center= -1.6D-01, 6.6D-14, 2.1D-02, r^2= 5.0D-01 + MO Center= -1.6D-01, 8.1D-14, 2.1D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474550 1 O s 6 0.440148 1 O s 1 -0.212125 1 O s 16 0.179967 2 H s Vector 3 Occ=2.000000D+00 E=-7.235302D-01 - MO Center= 1.7D-01, -2.8D-14, -1.7D-02, r^2= 8.3D-01 + MO Center= 1.7D-01, -1.4D-14, -1.7D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486461 1 O px 7 0.289364 1 O px @@ -96229,20 +97109,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.159096 1 O s Vector 4 Occ=2.000000D+00 E=-4.714722D-01 - MO Center= 1.8D-02, -1.1D-13, 1.1D-01, r^2= 6.8D-01 + MO Center= 1.8D-02, 6.1D-13, 1.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.604674 1 O pz 9 0.494931 1 O pz 6 0.165858 1 O s Vector 5 Occ=2.000000D+00 E=-4.659752D-01 - MO Center= -2.6D-02, -5.9D-13, 6.9D-02, r^2= 6.1D-01 + MO Center= -2.6D-02, -1.0D-12, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632062 1 O py 8 0.519998 1 O py Vector 6 Occ=0.000000D+00 E= 1.427759D-01 - MO Center= 9.2D-01, 3.7D-14, -2.6D-01, r^2= 2.0D+00 + MO Center= 9.2D-01, -1.2D-14, -2.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.140280 3 H s 6 -1.093603 1 O s @@ -96251,7 +97131,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.170239 1 O px Vector 7 Occ=0.000000D+00 E= 3.097606D-01 - MO Center= -1.0D+00, 8.0D-14, -1.7D-01, r^2= 2.4D+00 + MO Center= -1.0D+00, 4.8D-14, -1.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.913956 2 H s 6 -1.032467 1 O s @@ -96259,7 +97139,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.251792 1 O px Vector 8 Occ=0.000000D+00 E= 8.600997D-01 - MO Center= 8.5D-01, 1.2D-13, -3.0D-01, r^2= 1.4D+00 + MO Center= 8.5D-01, 9.7D-14, -3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.094796 3 H s 18 -1.048597 3 H s @@ -96267,7 +97147,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.174922 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.188718D+00 - MO Center= 4.4D-02, 1.6D-12, 3.2D-01, r^2= 1.1D+00 + MO Center= 4.4D-02, 4.9D-12, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.981978 1 O pz 5 -0.925970 1 O pz @@ -96275,13 +97155,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.243992 1 O px 16 0.153985 2 H s Vector 10 Occ=0.000000D+00 E= 1.191547D+00 - MO Center= -1.6D-02, -1.4D-13, 7.7D-02, r^2= 1.1D+00 + MO Center= -1.6D-02, -3.9D-12, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032224 1 O py 4 -0.967610 1 O py Vector 11 Occ=0.000000D+00 E= 1.284384D+00 - MO Center= 1.6D-01, -1.1D-12, -1.3D-01, r^2= 1.4D+00 + MO Center= 1.6D-01, -9.4D-13, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.905155 1 O s 2 -1.156541 1 O s @@ -96291,7 +97171,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.323220 1 O dzz 9 -0.317413 1 O pz Vector 12 Occ=0.000000D+00 E= 1.445781D+00 - MO Center= -4.7D-01, -1.8D-13, -5.0D-02, r^2= 1.2D+00 + MO Center= -4.7D-01, -1.2D-13, -5.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.258698 1 O s 2 -1.144784 1 O s @@ -96301,7 +97181,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.330102 1 O dxz 9 -0.263983 1 O pz Vector 13 Occ=0.000000D+00 E= 1.524557D+00 - MO Center= -1.6D-01, 3.4D-14, 2.8D-01, r^2= 1.3D+00 + MO Center= -1.6D-01, 1.8D-14, 2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.001200 1 O px 6 -1.298002 1 O s @@ -96311,13 +97191,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.320552 3 H s Vector 14 Occ=0.000000D+00 E= 2.023495D+00 - MO Center= -1.1D-02, 1.7D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -1.1D-02, -2.1D-15, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731820 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.126879D+00 - MO Center= -1.5D-02, 1.4D-13, 9.0D-02, r^2= 6.1D-01 + MO Center= -1.5D-02, 1.9D-13, 9.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.894900 1 O dzz 13 -0.816315 1 O dyy @@ -96330,9 +97210,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.465699401518 0.000000000000 1.010267855869 - 0.000000000000 7.521234610588 0.000000000000 - 1.010267855869 0.000000000000 7.055535209070 + 0.465699401231 0.000000000000 1.010267855665 + 0.000000000000 7.521234608503 0.000000000000 + 1.010267855665 0.000000000000 7.055535207273 Mulliken analysis of the total density -------------------------------------- @@ -96348,14 +97228,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.302765 0.000000 0.266137 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.453376 0.000000 0.547680 2 2 0 0 -1.182305 0.000000 6.991755 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.506090 0.000000 -0.963267 2 0 2 0 -5.455851 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -96373,19 +97253,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5451754525 A.U. - DMX 0.3027653831 DMXEFC 0.0000000000 + Dipole moment 0.5451754524 A.U. + DMX 0.3027653832 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4533755582 DMZEFC 0.0000000000 + DMZ -0.4533755580 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5451754525 A.U. + Total dipole 0.5451754524 A.U. - Dipole moment 1.3857082546 Debye(s) - DMX 0.7695586599 DMXEFC 0.0000000000 + Dipole moment 1.3857082544 Debye(s) + DMX 0.7695586601 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1523744339 DMZEFC 0.0000000000 + DMZ -1.1523744336 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3857082546 DEBYE(S) + Total dipole 1.3857082544 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -96403,8 +97283,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -96418,7 +97298,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 54.5s + Forming initial guess at 104.9s Loading old vectors from job with title : @@ -96426,7 +97306,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 54.5s + Starting SCF solution at 104.9s @@ -96441,57 +97321,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7697471550 1.36D+00 5.92D-01 51.1 - 2 -75.8977879437 4.68D-01 1.80D-01 51.2 - 3 -75.9117596501 1.74D-01 5.66D-02 51.2 - 4 -75.9142646563 6.94D-03 2.82D-03 51.2 - 5 -75.9142700521 4.40D-05 1.87D-05 51.2 - 6 -75.9142700524 7.67D-08 3.78D-08 51.3 + 1 -75.7697471550 1.36D+00 5.92D-01 104.1 + 2 -75.8977879437 4.68D-01 1.80D-01 104.1 + 3 -75.9117596501 1.74D-01 5.66D-02 104.1 + 4 -75.9142646564 6.94D-03 2.82D-03 104.2 + 5 -75.9142700521 4.40D-05 1.87D-05 104.3 + 6 -75.9142700524 7.67D-08 3.78D-08 104.4 Final RHF results ------------------ - Total SCF energy = -75.914270052395 - One-electron energy = -121.895698460398 - Two-electron energy = 37.263312839323 - Nuclear repulsion energy = 8.718115568680 + Total SCF energy = -75.914270052410 + One-electron energy = -121.895698458212 + Two-electron energy = 37.263312838364 + Nuclear repulsion energy = 8.718115567438 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5932 - 2 -1.3562 - 3 -0.6611 - 4 -0.5634 - 5 -0.5106 - 6 0.1429 - 7 0.2868 - 8 0.9027 - 9 1.0902 - 10 1.1388 - 11 1.1566 - 12 1.3347 - 13 1.4490 - 14 2.0303 - 15 2.0579 + 1 -20.5932 + 2 -1.3562 + 3 -0.6611 + 4 -0.5634 + 5 -0.5106 + 6 0.1429 + 7 0.2868 + 8 0.9027 + 9 1.0902 + 10 1.1388 + 11 1.1566 + 12 1.3347 + 13 1.4490 + 14 2.0303 + 15 2.0579 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.356173D+00 - MO Center= -5.0D-02, 2.8D-14, -1.0D-01, r^2= 4.9D-01 + MO Center= -5.0D-02, 7.5D-14, -1.0D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465758 1 O s 6 0.436677 1 O s 1 -0.205573 1 O s 16 0.172472 2 H s Vector 3 Occ=2.000000D+00 E=-6.611330D-01 - MO Center= -1.5D-03, -3.7D-14, 1.1D-01, r^2= 7.5D-01 + MO Center= -1.5D-03, 9.2D-14, 1.1D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.467691 1 O pz 6 0.408938 1 O s @@ -96499,20 +97379,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.212317 1 O s 3 0.170133 1 O px Vector 4 Occ=2.000000D+00 E=-5.634166D-01 - MO Center= 1.3D-01, -4.2D-14, -1.4D-01, r^2= 8.9D-01 + MO Center= 1.3D-01, -1.7D-14, -1.4D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.512356 1 O px 7 0.356737 1 O px 19 0.271913 3 H s 18 0.244614 3 H s Vector 5 Occ=2.000000D+00 E=-5.106462D-01 - MO Center= -1.7D-02, -5.3D-13, 1.3D-01, r^2= 5.9D-01 + MO Center= -1.7D-02, -5.0D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648408 1 O py 8 0.501728 1 O py Vector 6 Occ=0.000000D+00 E= 1.428814D-01 - MO Center= 4.0D-01, 7.7D-14, -8.2D-01, r^2= 1.8D+00 + MO Center= 4.0D-01, -5.7D-14, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.030373 3 H s 6 -0.860168 1 O s @@ -96521,7 +97401,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.187838 1 O px Vector 7 Occ=0.000000D+00 E= 2.867943D-01 - MO Center= -4.3D-01, 3.6D-14, -8.4D-01, r^2= 2.0D+00 + MO Center= -4.3D-01, 1.1D-15, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.023207 2 H s 19 -1.065556 3 H s @@ -96529,7 +97409,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.328370 1 O pz 3 0.284205 1 O px Vector 8 Occ=0.000000D+00 E= 9.027486D-01 - MO Center= 6.5D-01, -1.3D-14, -7.5D-01, r^2= 1.3D+00 + MO Center= 6.5D-01, 2.8D-14, -7.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.339626 3 H s 18 -1.112458 3 H s @@ -96539,7 +97419,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.239712 1 O pz Vector 9 Occ=0.000000D+00 E= 1.090205D+00 - MO Center= 1.2D-01, 8.4D-13, 3.9D-01, r^2= 1.5D+00 + MO Center= 1.2D-01, 6.4D-13, 3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.919757 1 O s 2 -1.060663 1 O s @@ -96549,7 +97429,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.291067 1 O dzz 5 -0.277410 1 O pz Vector 10 Occ=0.000000D+00 E= 1.138819D+00 - MO Center= -3.6D-01, 2.1D-12, -2.7D-02, r^2= 9.3D-01 + MO Center= -3.6D-01, 5.0D-12, -2.7D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.095783 1 O s 16 -0.943870 2 H s @@ -96558,13 +97438,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.312147 2 H s 12 -0.186179 1 O dxz Vector 11 Occ=0.000000D+00 E= 1.156602D+00 - MO Center= -1.4D-02, -2.5D-12, 1.5D-01, r^2= 1.1D+00 + MO Center= -1.4D-02, -5.2D-12, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040521 1 O py 4 -0.956849 1 O py Vector 12 Occ=0.000000D+00 E= 1.334706D+00 - MO Center= -5.3D-02, 2.8D-17, 6.0D-02, r^2= 1.3D+00 + MO Center= -5.3D-02, 3.9D-14, 6.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.247807 1 O px 17 1.024923 2 H s @@ -96573,7 +97453,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.157775 1 O pz Vector 13 Occ=0.000000D+00 E= 1.449021D+00 - MO Center= -9.3D-02, -1.7D-13, -1.6D-01, r^2= 1.4D+00 + MO Center= -9.3D-02, -2.2D-13, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.729549 1 O s 9 -1.471756 1 O pz @@ -96583,13 +97463,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.234742 2 H s 7 -0.232117 1 O px Vector 14 Occ=0.000000D+00 E= 2.030316D+00 - MO Center= -1.0D-02, 8.0D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -1.0D-02, 7.3D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.706708 1 O dyz 11 0.285415 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.057884D+00 - MO Center= -1.2D-02, 6.3D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -1.2D-02, -4.7D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.995994 1 O dxx 13 -0.582922 1 O dyy @@ -96598,13 +97478,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.262061590208 0.000000000000 1.091400869000 - 0.000000000000 7.390409429623 0.000000000000 - 1.091400869000 0.000000000000 2.128347839415 + 5.262061591255 0.000000000000 1.091400869202 + 0.000000000000 7.390409431642 0.000000000000 + 1.091400869202 0.000000000000 2.128347840388 Mulliken analysis of the total density -------------------------------------- @@ -96620,7 +97500,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.028292 0.000000 0.217748 1 0 1 0 0.000000 0.000000 0.000000 @@ -96630,7 +97510,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.279607 0.000000 -1.020585 2 0 2 0 -5.492037 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.359266 0.000000 4.738862 NWChem Property Module @@ -96643,17 +97523,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.1232160962 A.U. + Dipole moment 1.1232160961 A.U. DMX 0.0282923672 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.1228597155 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.1232160962 A.U. + Total dipole 1.1232160961 A.U. Dipole moment 2.8549521244 Debye(s) - DMX 0.0719125680 DMXEFC 0.0000000000 + DMX 0.0719125679 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.8540462882 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -96675,8 +97555,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -96690,7 +97570,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 54.7s + Forming initial guess at 105.3s Loading old vectors from job with title : @@ -96698,7 +97578,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 54.7s + Starting SCF solution at 105.3s @@ -96713,55 +97593,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9250524650 1.30D-01 6.24D-02 51.3 - 2 -75.9265893456 1.21D-02 6.87D-03 51.3 - 3 -75.9266149899 7.02D-05 4.91D-05 51.4 - 4 -75.9266149905 6.21D-08 2.21D-08 51.4 + 1 -75.9250524651 1.30D-01 6.24D-02 104.5 + 2 -75.9265893456 1.21D-02 6.87D-03 104.5 + 3 -75.9266149899 7.02D-05 4.91D-05 104.6 + 4 -75.9266149905 6.21D-08 2.21D-08 104.7 Final RHF results ------------------ - Total SCF energy = -75.926614990537 - One-electron energy = -122.225175520870 - Two-electron energy = 37.416340030497 - Nuclear repulsion energy = 8.882220499836 + Total SCF energy = -75.926614990548 + One-electron energy = -122.225175518771 + Two-electron energy = 37.416340029574 + Nuclear repulsion energy = 8.882220498649 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5878 - 2 -1.3629 - 3 -0.6590 - 4 -0.5762 - 5 -0.5103 - 6 0.1522 - 7 0.2920 - 8 0.9040 - 9 1.0991 - 10 1.1577 - 11 1.1760 - 12 1.3552 - 13 1.4664 - 14 2.0298 - 15 2.0420 + 1 -20.5878 + 2 -1.3629 + 3 -0.6590 + 4 -0.5762 + 5 -0.5103 + 6 0.1522 + 7 0.2920 + 8 0.9040 + 9 1.0991 + 10 1.1577 + 11 1.1760 + 12 1.3552 + 13 1.4664 + 14 2.0298 + 15 2.0420 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.362884D+00 - MO Center= -5.9D-02, 2.9D-14, -1.0D-01, r^2= 4.9D-01 + MO Center= -5.9D-02, 7.8D-14, -1.0D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466210 1 O s 6 0.430635 1 O s 1 -0.205722 1 O s 16 0.176221 2 H s Vector 3 Occ=2.000000D+00 E=-6.590367D-01 - MO Center= -7.0D-03, -3.8D-14, 1.4D-01, r^2= 7.0D-01 + MO Center= -7.0D-03, 8.1D-14, 1.4D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.467047 1 O pz 6 0.395692 1 O s @@ -96769,7 +97649,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.225933 1 O px 2 0.200180 1 O s Vector 4 Occ=2.000000D+00 E=-5.761730D-01 - MO Center= 1.5D-01, -4.4D-14, -1.4D-01, r^2= 9.0D-01 + MO Center= 1.5D-01, -1.3D-14, -1.4D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.481212 1 O px 7 0.332598 1 O px @@ -96777,13 +97657,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.156440 1 O pz Vector 5 Occ=2.000000D+00 E=-5.103154D-01 - MO Center= -1.7D-02, -5.3D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.7D-02, -5.0D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647378 1 O py 8 0.502806 1 O py Vector 6 Occ=0.000000D+00 E= 1.521571D-01 - MO Center= 4.2D-01, 8.3D-14, -8.2D-01, r^2= 1.8D+00 + MO Center= 4.2D-01, -5.6D-14, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.055378 3 H s 6 -0.924105 1 O s @@ -96792,7 +97672,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.188227 1 O px Vector 7 Occ=0.000000D+00 E= 2.920370D-01 - MO Center= -4.5D-01, 3.7D-14, -8.1D-01, r^2= 2.1D+00 + MO Center= -4.5D-01, 4.3D-15, -8.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 2.008513 2 H s 19 -1.020123 3 H s @@ -96800,17 +97680,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.312002 1 O pz 3 0.288794 1 O px Vector 8 Occ=0.000000D+00 E= 9.039959D-01 - MO Center= 6.2D-01, -1.0D-14, -6.6D-01, r^2= 1.4D+00 + MO Center= 6.2D-01, 1.4D-14, -6.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.278899 3 H s 18 -1.075950 3 H s 6 -0.621109 1 O s 17 -0.386200 2 H s 16 0.373346 2 H s 9 0.287642 1 O pz - 12 0.254304 1 O dxz 5 -0.241722 1 O pz - 2 0.241047 1 O s + 12 0.254304 1 O dxz 2 0.241047 1 O s + 5 -0.241722 1 O pz Vector 9 Occ=0.000000D+00 E= 1.099125D+00 - MO Center= 1.6D-01, 1.2D-12, 5.1D-01, r^2= 1.4D+00 + MO Center= 1.6D-01, 1.1D-12, 5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.072855 1 O s 2 -1.112784 1 O s @@ -96820,13 +97700,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.347695 1 O dzz 19 -0.294079 3 H s Vector 10 Occ=0.000000D+00 E= 1.157725D+00 - MO Center= -1.4D-02, -1.2D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.4D-02, 1.5D-12, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040028 1 O py 4 -0.957530 1 O py Vector 11 Occ=0.000000D+00 E= 1.175982D+00 - MO Center= -3.2D-01, -5.7D-13, -9.8D-02, r^2= 9.4D-01 + MO Center= -3.2D-01, -2.1D-12, -9.8D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.958826 2 H s 5 0.651647 1 O pz @@ -96836,7 +97716,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.226950 3 H s 12 0.188532 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.355163D+00 - MO Center= -1.2D-01, 5.0D-16, -9.8D-03, r^2= 1.3D+00 + MO Center= -1.2D-01, 6.8D-14, -9.8D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.214630 1 O px 17 1.118552 2 H s @@ -96845,23 +97725,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.193305 1 O s Vector 13 Occ=0.000000D+00 E= 1.466380D+00 - MO Center= -7.0D-02, -1.7D-13, -1.6D-01, r^2= 1.4D+00 + MO Center= -7.0D-02, -2.3D-13, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.900050 1 O s 9 -1.480595 1 O pz 2 -1.133640 1 O s 17 -1.102198 2 H s 5 0.624557 1 O pz 15 -0.572020 1 O dzz - 18 -0.527321 3 H s 16 -0.323704 2 H s - 10 -0.322306 1 O dxx 7 -0.199171 1 O px + 18 -0.527321 3 H s 10 -0.322306 1 O dxx + 16 -0.323704 2 H s 7 -0.199171 1 O px Vector 14 Occ=0.000000D+00 E= 2.029815D+00 - MO Center= -8.4D-03, 7.8D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= -8.4D-03, 7.4D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.685440 1 O dyz 11 0.391923 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.042042D+00 - MO Center= -1.1D-02, 5.0D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= -1.1D-02, -5.1D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.006474 1 O dxx 13 -0.500230 1 O dyy @@ -96871,13 +97751,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.768218802010 0.000000000000 1.073746331931 - 0.000000000000 7.131188426002 0.000000000000 - 1.073746331931 0.000000000000 2.362969623993 + 4.768218803037 0.000000000000 1.073746332116 + 0.000000000000 7.131188427839 0.000000000000 + 1.073746332116 0.000000000000 2.362969624801 Mulliken analysis of the total density -------------------------------------- @@ -96893,7 +97773,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.031243 0.000000 0.217748 1 0 1 0 0.000000 0.000000 0.000000 @@ -96903,7 +97783,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.276420 0.000000 -1.005088 2 0 2 0 -5.466774 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.501492 0.000000 4.289990 NWChem Property Module @@ -96916,7 +97796,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1010426806 A.U. DMX 0.0312429162 DMXEFC 0.0000000000 @@ -96925,12 +97805,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1010426806 A.U. - Dipole moment 2.7985924978 Debye(s) - DMX 0.0794121721 DMXEFC 0.0000000000 + Dipole moment 2.7985924979 Debye(s) + DMX 0.0794121720 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.7974655808 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7985924978 DEBYE(S) + Total dipole 2.7985924979 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -96948,8 +97828,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -96963,7 +97843,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 54.8s + Forming initial guess at 105.6s Loading old vectors from job with title : @@ -96971,7 +97851,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 54.8s + Starting SCF solution at 105.6s @@ -96986,55 +97866,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9353354381 1.22D-01 6.58D-02 51.5 - 2 -75.9366091543 9.68D-03 5.02D-03 51.5 - 3 -75.9366238435 5.45D-05 3.45D-05 51.5 - 4 -75.9366238438 4.33D-08 1.63D-08 51.6 + 1 -75.9353354381 1.22D-01 6.58D-02 104.8 + 2 -75.9366091543 9.68D-03 5.02D-03 104.8 + 3 -75.9366238435 5.45D-05 3.45D-05 104.9 + 4 -75.9366238438 4.33D-08 1.63D-08 105.0 Final RHF results ------------------ - Total SCF energy = -75.936623843825 - One-electron energy = -122.533213933200 - Two-electron energy = 37.559633188332 - Nuclear repulsion energy = 9.036956901043 + Total SCF energy = -75.936623843836 + One-electron energy = -122.533213931240 + Two-electron energy = 37.559633187468 + Nuclear repulsion energy = 9.036956899936 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5824 - 2 -1.3684 - 3 -0.6596 - 4 -0.5867 - 5 -0.5098 - 6 0.1611 - 7 0.2970 - 8 0.9053 - 9 1.1053 - 10 1.1589 - 11 1.2083 - 12 1.3795 - 13 1.4847 - 14 2.0239 - 15 2.0301 + 1 -20.5824 + 2 -1.3684 + 3 -0.6596 + 4 -0.5867 + 5 -0.5098 + 6 0.1611 + 7 0.2970 + 8 0.9053 + 9 1.1053 + 10 1.1589 + 11 1.2083 + 12 1.3795 + 13 1.4847 + 14 2.0239 + 15 2.0301 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.368412D+00 - MO Center= -6.8D-02, 3.0D-14, -1.0D-01, r^2= 4.8D-01 + MO Center= -6.8D-02, 8.1D-14, -1.0D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467146 1 O s 6 0.424522 1 O s 1 -0.206012 1 O s 16 0.180173 2 H s Vector 3 Occ=2.000000D+00 E=-6.596313D-01 - MO Center= -2.8D-03, -3.7D-14, 1.4D-01, r^2= 6.7D-01 + MO Center= -2.8D-03, 6.4D-14, 1.4D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.443306 1 O pz 6 0.371682 1 O s @@ -97043,7 +97923,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.175186 1 O px Vector 4 Occ=2.000000D+00 E=-5.867085D-01 - MO Center= 1.5D-01, -4.6D-14, -1.2D-01, r^2= 9.0D-01 + MO Center= 1.5D-01, 4.6D-15, -1.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.430792 1 O px 7 0.297368 1 O px @@ -97052,22 +97932,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.152042 1 O s Vector 5 Occ=2.000000D+00 E=-5.097774D-01 - MO Center= -1.8D-02, -5.3D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.8D-02, -5.1D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646454 1 O py 8 0.503786 1 O py Vector 6 Occ=0.000000D+00 E= 1.611372D-01 - MO Center= 4.4D-01, 8.7D-14, -8.1D-01, r^2= 1.9D+00 + MO Center= 4.4D-01, -5.6D-14, -8.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.080179 3 H s 6 -0.986685 1 O s - 17 0.534923 2 H s 9 0.533135 1 O pz + 9 0.533135 1 O pz 17 0.534923 2 H s 7 -0.274179 1 O px 5 0.264848 1 O pz 3 -0.186934 1 O px Vector 7 Occ=0.000000D+00 E= 2.970159D-01 - MO Center= -4.8D-01, 3.9D-14, -7.9D-01, r^2= 2.1D+00 + MO Center= -4.8D-01, 8.8D-15, -7.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.998995 2 H s 19 -0.985344 3 H s @@ -97075,7 +97955,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.293454 1 O pz 3 0.291319 1 O px Vector 8 Occ=0.000000D+00 E= 9.053180D-01 - MO Center= 6.0D-01, -9.0D-15, -5.8D-01, r^2= 1.4D+00 + MO Center= 6.0D-01, 9.5D-15, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.208519 3 H s 18 -1.048996 3 H s @@ -97091,17 +97971,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 2.052832 1 O s 2 -1.094354 1 O s 9 0.611987 1 O pz 5 -0.468141 1 O pz 13 -0.408109 1 O dyy 10 -0.372528 1 O dxx - 16 0.362302 2 H s 15 -0.361691 1 O dzz + 15 -0.361691 1 O dzz 16 0.362302 2 H s 19 -0.346449 3 H s 17 -0.326394 2 H s Vector 10 Occ=0.000000D+00 E= 1.158934D+00 - MO Center= -1.4D-02, -7.7D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.4D-02, -5.8D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039596 1 O py 4 -0.958134 1 O py Vector 11 Occ=0.000000D+00 E= 1.208274D+00 - MO Center= -2.3D-01, -1.6D-14, -7.5D-02, r^2= 1.0D+00 + MO Center= -2.3D-01, -2.5D-13, -7.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.887753 2 H s 7 0.775564 1 O px @@ -97111,7 +97991,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 0.155452 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.379519D+00 - MO Center= -2.2D-01, -1.4D-15, -9.4D-02, r^2= 1.2D+00 + MO Center= -2.2D-01, 1.0D-13, -9.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.225846 2 H s 7 1.156980 1 O px @@ -97121,7 +98001,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.192708 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.484680D+00 - MO Center= -3.6D-02, -1.5D-13, -1.7D-01, r^2= 1.4D+00 + MO Center= -3.6D-02, -2.3D-13, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.031233 1 O s 9 -1.469398 1 O pz @@ -97131,7 +98011,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.363008 1 O dxx 7 -0.150003 1 O px Vector 14 Occ=0.000000D+00 E= 2.023915D+00 - MO Center= -1.2D-02, 2.1D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= -1.2D-02, -6.9D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004203 1 O dxx 15 -0.552942 1 O dzz @@ -97139,7 +98019,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.162145 1 O s Vector 15 Occ=0.000000D+00 E= 2.030096D+00 - MO Center= -6.3D-03, 9.0D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= -6.3D-03, 9.4D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.646202 1 O dyz 11 0.533389 1 O dxy @@ -97147,13 +98027,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.298981149256 0.000000000000 1.056091794725 - 0.000000000000 6.909466283614 0.000000000000 - 1.056091794725 0.000000000000 2.610485134358 + 4.298981150262 0.000000000000 1.056091794895 + 0.000000000000 6.909466285240 0.000000000000 + 1.056091794895 0.000000000000 2.610485134979 Mulliken analysis of the total density -------------------------------------- @@ -97169,7 +98049,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.037168 0.000000 0.217748 1 0 1 0 0.000000 0.000000 0.000000 @@ -97179,7 +98059,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.277292 0.000000 -0.989591 2 0 2 0 -5.440579 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.646769 0.000000 3.864176 NWChem Property Module @@ -97192,21 +98072,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0727365353 A.U. DMX 0.0371675220 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0720924631 DMZEFC 0.0000000000 + DMZ -1.0720924632 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0727365353 A.U. - Dipole moment 2.7266449091 Debye(s) - DMX 0.0944711318 DMXEFC 0.0000000000 + Dipole moment 2.7266449092 Debye(s) + DMX 0.0944711317 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.7250078286 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7266449091 DEBYE(S) + Total dipole 2.7266449092 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -97224,8 +98104,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -97239,7 +98119,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 55.0s + Forming initial guess at 105.9s Loading old vectors from job with title : @@ -97247,7 +98127,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 55.0s + Starting SCF solution at 105.9s @@ -97262,55 +98142,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9430007797 1.15D-01 6.31D-02 51.6 - 2 -75.9440593699 7.70D-03 3.24D-03 51.6 - 3 -75.9440676144 4.59D-05 2.28D-05 51.7 - 4 -75.9440676146 3.76D-08 1.77D-08 51.7 + 1 -75.9430007797 1.15D-01 6.31D-02 105.1 + 2 -75.9440593699 7.70D-03 3.24D-03 105.1 + 3 -75.9440676144 4.59D-05 2.28D-05 105.2 + 4 -75.9440676147 3.76D-08 1.77D-08 105.3 Final RHF results ------------------ - Total SCF energy = -75.944067614647 - One-electron energy = -122.812856454319 - Two-electron energy = 37.690572479464 - Nuclear repulsion energy = 9.178216360208 + Total SCF energy = -75.944067614669 + One-electron energy = -122.812856453005 + Two-electron energy = 37.690572478895 + Nuclear repulsion energy = 9.178216359442 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5771 - 2 -1.3726 - 3 -0.6646 - 4 -0.5925 - 5 -0.5090 - 6 0.1695 - 7 0.3014 - 8 0.9094 - 9 1.1102 - 10 1.1602 - 11 1.2310 - 12 1.4052 - 13 1.5002 - 14 2.0057 - 15 2.0308 + 1 -20.5771 + 2 -1.3726 + 3 -0.6646 + 4 -0.5925 + 5 -0.5090 + 6 0.1695 + 7 0.3014 + 8 0.9094 + 9 1.1102 + 10 1.1602 + 11 1.2310 + 12 1.4052 + 13 1.5002 + 14 2.0057 + 15 2.0308 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.372634D+00 - MO Center= -7.8D-02, 3.2D-14, -9.7D-02, r^2= 4.8D-01 + MO Center= -7.8D-02, 8.3D-14, -9.7D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468390 1 O s 6 0.418685 1 O s 1 -0.206421 1 O s 16 0.184165 2 H s Vector 3 Occ=2.000000D+00 E=-6.646153D-01 - MO Center= 1.8D-02, -3.5D-14, 1.0D-01, r^2= 6.7D-01 + MO Center= 1.8D-02, 3.8D-14, 1.0D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.389435 1 O pz 3 0.378376 1 O px @@ -97319,7 +98199,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.154060 1 O s Vector 4 Occ=2.000000D+00 E=-5.925381D-01 - MO Center= 1.4D-01, -4.9D-14, -6.6D-02, r^2= 8.9D-01 + MO Center= 1.4D-01, 3.1D-14, -6.6D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.356546 1 O px 5 -0.342943 1 O pz @@ -97328,13 +98208,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.211160 1 O s Vector 5 Occ=2.000000D+00 E=-5.089832D-01 - MO Center= -1.9D-02, -5.4D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= -1.9D-02, -5.2D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645609 1 O py 8 0.504697 1 O py Vector 6 Occ=0.000000D+00 E= 1.694597D-01 - MO Center= 4.6D-01, 9.2D-14, -7.9D-01, r^2= 1.9D+00 + MO Center= 4.6D-01, -5.6D-14, -7.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.104772 3 H s 6 -1.046332 1 O s @@ -97343,7 +98223,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.184492 1 O px Vector 7 Occ=0.000000D+00 E= 3.014107D-01 - MO Center= -5.0D-01, 4.1D-14, -7.7D-01, r^2= 2.1D+00 + MO Center= -5.0D-01, 1.4D-14, -7.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.992679 2 H s 19 -0.957788 3 H s @@ -97351,7 +98231,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.292003 1 O px 9 0.273233 1 O pz Vector 8 Occ=0.000000D+00 E= 9.094052D-01 - MO Center= 5.9D-01, -9.5D-15, -5.0D-01, r^2= 1.4D+00 + MO Center= 5.9D-01, 8.3D-15, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.140812 3 H s 18 -1.035047 3 H s @@ -97361,7 +98241,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.213546 1 O pz 2 0.200468 1 O s Vector 9 Occ=0.000000D+00 E= 1.110161D+00 - MO Center= 1.7D-01, 1.2D-12, 5.6D-01, r^2= 1.3D+00 + MO Center= 1.7D-01, 1.4D-12, 5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.980496 1 O s 2 -1.058822 1 O s @@ -97371,13 +98251,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.333176 2 H s 7 0.277507 1 O px Vector 10 Occ=0.000000D+00 E= 1.160230D+00 - MO Center= -1.4D-02, -8.0D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.4D-02, -9.0D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039207 1 O py 4 -0.958680 1 O py Vector 11 Occ=0.000000D+00 E= 1.230953D+00 - MO Center= -1.6D-01, 3.6D-14, -3.1D-02, r^2= 1.1D+00 + MO Center= -1.6D-01, -1.8D-14, -3.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.927200 1 O px 16 0.813566 2 H s @@ -97386,7 +98266,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.178840 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.405213D+00 - MO Center= -3.2D-01, -9.6D-15, -1.7D-01, r^2= 1.1D+00 + MO Center= -3.2D-01, 1.1D-13, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.326921 2 H s 7 1.092347 1 O px @@ -97396,7 +98276,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.247643 1 O dyy 9 0.189443 1 O pz Vector 13 Occ=0.000000D+00 E= 1.500157D+00 - MO Center= -2.8D-05, -1.4D-13, -1.8D-01, r^2= 1.3D+00 + MO Center= -2.8D-05, -2.1D-13, -1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.111651 1 O s 9 -1.431306 1 O pz @@ -97406,14 +98286,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.417745 1 O dxx 19 -0.207125 3 H s Vector 14 Occ=0.000000D+00 E= 2.005719D+00 - MO Center= -1.2D-02, 9.4D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.2D-02, -5.4D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.979856 1 O dxx 15 -0.667497 1 O dzz 13 -0.267309 1 O dyy 12 0.218215 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.030831D+00 - MO Center= -3.7D-03, 8.1D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= -3.7D-03, 8.7D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.571591 1 O dyz 11 0.724555 1 O dxy @@ -97421,13 +98301,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.854348631947 0.000000000000 1.038437257382 - 0.000000000000 6.725243002458 0.000000000000 - 1.038437257382 0.000000000000 2.870894370510 + 3.854348632188 0.000000000000 1.038437257507 + 0.000000000000 6.725243003565 0.000000000000 + 1.038437257507 0.000000000000 2.870894371376 Mulliken analysis of the total density -------------------------------------- @@ -97443,7 +98323,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.045511 0.000000 0.217748 1 0 1 0 0.000000 0.000000 0.000000 @@ -97453,7 +98333,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.281142 0.000000 -0.974094 2 0 2 0 -5.415162 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.792954 0.000000 3.461422 NWChem Property Module @@ -97466,21 +98346,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0401160528 A.U. DMX 0.0455113022 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0391198799 DMZEFC 0.0000000000 + DMZ -1.0391198798 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0401160528 A.U. - Dipole moment 2.6437312863 Debye(s) - DMX 0.1156790660 DMXEFC 0.0000000000 + Dipole moment 2.6437312862 Debye(s) + DMX 0.1156790659 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.6411992480 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6437312863 DEBYE(S) + Total dipole 2.6437312862 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -97498,8 +98378,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -97513,7 +98393,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 55.1s + Forming initial guess at 106.2s Loading old vectors from job with title : @@ -97521,7 +98401,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 55.1s + Starting SCF solution at 106.2s @@ -97536,55 +98416,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9480749691 1.07D-01 5.59D-02 51.7 - 2 -75.9489609649 6.31D-03 2.61D-03 51.8 - 3 -75.9489658028 3.93D-05 1.71D-05 51.8 - 4 -75.9489658030 3.13D-08 1.33D-08 51.9 + 1 -75.9480749691 1.07D-01 5.59D-02 105.4 + 2 -75.9489609649 6.31D-03 2.61D-03 105.4 + 3 -75.9489658028 3.93D-05 1.71D-05 105.5 + 4 -75.9489658030 3.13D-08 1.33D-08 105.6 Final RHF results ------------------ - Total SCF energy = -75.948965802985 - One-electron energy = -123.057314114500 - Two-electron energy = 37.806541707798 - Nuclear repulsion energy = 9.301806603717 + Total SCF energy = -75.948965803001 + One-electron energy = -123.057314113380 + Two-electron energy = 37.806541707313 + Nuclear repulsion energy = 9.301806603067 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5718 - 2 -1.3754 - 3 -0.6744 - 4 -0.5926 - 5 -0.5079 - 6 0.1768 - 7 0.3050 - 8 0.9172 - 9 1.1143 - 10 1.1616 - 11 1.2448 - 12 1.4291 - 13 1.5068 - 14 1.9918 - 15 2.0314 + 1 -20.5718 + 2 -1.3754 + 3 -0.6744 + 4 -0.5926 + 5 -0.5079 + 6 0.1768 + 7 0.3050 + 8 0.9172 + 9 1.1143 + 10 1.1616 + 11 1.2448 + 12 1.4291 + 13 1.5068 + 14 1.9918 + 15 2.0314 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.375429D+00 - MO Center= -8.8D-02, 3.3D-14, -9.3D-02, r^2= 4.7D-01 + MO Center= -8.8D-02, 8.6D-14, -9.3D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469767 1 O s 6 0.413601 1 O s 1 -0.206930 1 O s 16 0.187945 2 H s Vector 3 Occ=2.000000D+00 E=-6.743854D-01 - MO Center= 4.9D-02, -3.4D-14, 4.8D-02, r^2= 6.9D-01 + MO Center= 4.9D-02, 1.4D-14, 4.8D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.436063 1 O px 5 0.320118 1 O pz @@ -97592,7 +98472,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.258177 1 O px 9 0.172438 1 O pz Vector 4 Occ=2.000000D+00 E=-5.925600D-01 - MO Center= 1.2D-01, -5.2D-14, 1.7D-03, r^2= 8.7D-01 + MO Center= 1.2D-01, 5.7D-14, 1.7D-03, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.422028 1 O pz 9 0.311154 1 O pz @@ -97601,13 +98481,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.196675 1 O px 2 0.154916 1 O s Vector 5 Occ=2.000000D+00 E=-5.078962D-01 - MO Center= -1.9D-02, -5.4D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.9D-02, -5.2D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644813 1 O py 8 0.505572 1 O py Vector 6 Occ=0.000000D+00 E= 1.768429D-01 - MO Center= 4.8D-01, 9.5D-14, -7.6D-01, r^2= 2.0D+00 + MO Center= 4.8D-01, -5.7D-14, -7.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.128973 3 H s 6 -1.101110 1 O s @@ -97616,7 +98496,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.181410 1 O px Vector 7 Occ=0.000000D+00 E= 3.050255D-01 - MO Center= -5.3D-01, 4.3D-14, -7.4D-01, r^2= 2.2D+00 + MO Center= -5.3D-01, 1.9D-14, -7.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.988159 2 H s 19 -0.934360 3 H s @@ -97624,7 +98504,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.291077 1 O px 9 0.251967 1 O pz Vector 8 Occ=0.000000D+00 E= 9.171637D-01 - MO Center= 5.9D-01, -1.1D-14, -4.3D-01, r^2= 1.4D+00 + MO Center= 5.9D-01, 8.8D-15, -4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.080301 3 H s 18 -1.033655 3 H s @@ -97634,7 +98514,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.211165 1 O pz 2 0.190659 1 O s Vector 9 Occ=0.000000D+00 E= 1.114268D+00 - MO Center= 1.8D-01, 1.1D-12, 5.5D-01, r^2= 1.3D+00 + MO Center= 1.8D-01, 1.4D-12, 5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.880363 1 O s 2 -1.015945 1 O s @@ -97644,13 +98524,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.334371 2 H s 7 0.306675 1 O px Vector 10 Occ=0.000000D+00 E= 1.161615D+00 - MO Center= -1.4D-02, -7.1D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.4D-02, -9.3D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038840 1 O py 4 -0.959191 1 O py Vector 11 Occ=0.000000D+00 E= 1.244831D+00 - MO Center= -1.2D-01, 4.2D-14, 1.0D-02, r^2= 1.2D+00 + MO Center= -1.2D-01, 2.8D-14, 1.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.041170 1 O px 16 0.769202 2 H s @@ -97659,7 +98539,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.173047 1 O dxz 9 -0.167594 1 O pz Vector 12 Occ=0.000000D+00 E= 1.429092D+00 - MO Center= -4.0D-01, -2.4D-14, -2.2D-01, r^2= 1.1D+00 + MO Center= -4.0D-01, 9.6D-14, -2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.407794 2 H s 6 -1.395209 1 O s @@ -97669,7 +98549,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.315090 1 O pz 13 0.290307 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.506838D+00 - MO Center= 2.8D-02, -1.3D-13, -2.1D-01, r^2= 1.3D+00 + MO Center= 2.8D-02, -2.0D-13, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.154019 1 O s 9 -1.368132 1 O pz @@ -97679,14 +98559,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.402769 1 O pz 19 -0.277885 3 H s Vector 14 Occ=0.000000D+00 E= 1.991788D+00 - MO Center= -1.2D-02, -5.5D-16, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.2D-02, -3.0D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.925175 1 O dxx 15 -0.783207 1 O dzz 12 0.176978 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.031363D+00 - MO Center= -1.2D-03, 7.2D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.2D-03, 8.2D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.432463 1 O dyz 11 0.971406 1 O dxy @@ -97694,13 +98574,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.434321250084 0.000000000000 1.020782719904 - 0.000000000000 6.578518582534 0.000000000000 - 1.020782719904 0.000000000000 3.144197332450 + 3.434321250339 0.000000000000 1.020782720012 + 0.000000000000 6.578518583442 0.000000000000 + 1.020782720012 0.000000000000 3.144197333104 Mulliken analysis of the total density -------------------------------------- @@ -97716,7 +98596,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.055758 0.000000 0.217748 1 0 1 0 0.000000 0.000000 0.000000 @@ -97726,7 +98606,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.287105 0.000000 -0.958596 2 0 2 0 -5.391976 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.938528 0.000000 3.081727 NWChem Property Module @@ -97739,7 +98619,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0045039304 A.U. DMX 0.0557576985 DMXEFC 0.0000000000 @@ -97749,7 +98629,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 1.0045039304 A.U. Dipole moment 2.5532136158 Debye(s) - DMX 0.1417230045 DMXEFC 0.0000000000 + DMX 0.1417230044 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.5492772226 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -97771,8 +98651,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -97786,7 +98666,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 55.3s + Forming initial guess at 106.5s Loading old vectors from job with title : @@ -97794,7 +98674,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 55.3s + Starting SCF solution at 106.5s @@ -97809,55 +98689,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9507974405 1.00D-01 4.63D-02 51.9 - 2 -75.9515483106 5.56D-03 2.17D-03 51.9 - 3 -75.9515516136 7.24D-06 3.13D-06 52.0 - 4 -75.9515516136 2.97D-08 9.51D-09 52.0 + 1 -75.9507974405 1.00D-01 4.63D-02 105.7 + 2 -75.9515483106 5.56D-03 2.17D-03 105.7 + 3 -75.9515516136 7.24D-06 3.13D-06 105.8 + 4 -75.9515516136 2.97D-08 9.51D-09 105.9 Final RHF results ------------------ - Total SCF energy = -75.951551613584 - One-electron energy = -123.260333107329 - Two-electron energy = 37.905137930920 - Nuclear repulsion energy = 9.403643562826 + Total SCF energy = -75.951551613595 + One-electron energy = -123.260333106459 + Two-electron energy = 37.905137930540 + Nuclear repulsion energy = 9.403643562324 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5668 - 2 -1.3767 - 3 -0.6873 - 4 -0.5878 - 5 -0.5065 - 6 0.1831 - 7 0.3078 - 8 0.9286 - 9 1.1177 - 10 1.1631 - 11 1.2519 - 12 1.4494 - 13 1.4996 - 14 1.9870 - 15 2.0308 + 1 -20.5668 + 2 -1.3767 + 3 -0.6873 + 4 -0.5878 + 5 -0.5065 + 6 0.1831 + 7 0.3078 + 8 0.9286 + 9 1.1177 + 10 1.1631 + 11 1.2519 + 12 1.4494 + 13 1.4996 + 14 1.9870 + 15 2.0308 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.376679D+00 - MO Center= -9.7D-02, 5.3D-14, -8.7D-02, r^2= 4.7D-01 + MO Center= -9.7D-02, 4.5D-14, -8.7D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471123 1 O s 6 0.409758 1 O s 1 -0.207518 1 O s 16 0.191232 2 H s Vector 3 Occ=2.000000D+00 E=-6.872528D-01 - MO Center= 7.8D-02, -3.9D-14, 4.7D-03, r^2= 7.1D-01 + MO Center= 7.8D-02, -7.1D-14, 4.7D-03, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.468370 1 O px 7 0.275212 1 O px @@ -97865,7 +98745,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.253206 1 O s Vector 4 Occ=2.000000D+00 E=-5.878307D-01 - MO Center= 9.4D-02, -5.3D-14, 5.7D-02, r^2= 8.3D-01 + MO Center= 9.4D-02, 6.9D-14, 5.7D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.473758 1 O pz 9 0.345168 1 O pz @@ -97874,22 +98754,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.161602 1 O s 7 -0.154130 1 O px Vector 5 Occ=2.000000D+00 E=-5.064830D-01 - MO Center= -2.0D-02, -2.6D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= -2.0D-02, -2.3D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644031 1 O py 8 0.506448 1 O py Vector 6 Occ=0.000000D+00 E= 1.830649D-01 - MO Center= 5.1D-01, 7.3D-14, -7.3D-01, r^2= 2.1D+00 + MO Center= 5.1D-01, -8.1D-14, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.152430 3 H s 6 -1.148976 1 O s + 6 -1.148976 1 O s 19 1.152430 3 H s 17 0.625362 2 H s 9 0.499948 1 O pz 7 -0.274693 1 O px 5 0.231254 1 O pz 3 -0.178140 1 O px Vector 7 Occ=0.000000D+00 E= 3.077761D-01 - MO Center= -5.6D-01, 3.6D-14, -7.1D-01, r^2= 2.2D+00 + MO Center= -5.6D-01, 3.2D-14, -7.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.984547 2 H s 6 -0.942616 1 O s @@ -97897,7 +98777,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.288782 1 O px 9 0.230348 1 O pz Vector 8 Occ=0.000000D+00 E= 9.286144D-01 - MO Center= 6.1D-01, -1.1D-14, -3.8D-01, r^2= 1.4D+00 + MO Center= 6.1D-01, 1.3D-14, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.044627 3 H s 19 -1.030846 3 H s @@ -97907,7 +98787,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.187120 1 O s 17 0.163114 2 H s Vector 9 Occ=0.000000D+00 E= 1.117678D+00 - MO Center= 2.0D-01, 5.9D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= 2.0D-01, 6.3D-13, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.753722 1 O s 2 -0.966288 1 O s @@ -97917,13 +98797,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.345664 1 O dzz 10 -0.312217 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.163097D+00 - MO Center= -1.3D-02, -3.7D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.3D-02, -3.8D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038473 1 O py 4 -0.959692 1 O py Vector 11 Occ=0.000000D+00 E= 1.251897D+00 - MO Center= -1.1D-01, 1.9D-14, 4.9D-02, r^2= 1.2D+00 + MO Center= -1.1D-01, -3.4D-14, 4.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.124325 1 O px 16 0.762574 2 H s @@ -97933,17 +98813,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.172025 1 O dxz 9 -0.163560 1 O pz Vector 12 Occ=0.000000D+00 E= 1.449405D+00 - MO Center= -4.6D-01, -3.0D-14, -2.4D-01, r^2= 1.0D+00 + MO Center= -4.6D-01, -1.7D-14, -2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.673476 1 O s 17 -1.462000 2 H s 7 -1.008818 1 O px 3 0.816382 1 O px 2 -0.781303 1 O s 16 0.573853 2 H s 5 0.417537 1 O pz 9 -0.392875 1 O pz - 19 0.320093 3 H s 13 -0.318544 1 O dyy + 13 -0.318544 1 O dyy 19 0.320093 3 H s Vector 13 Occ=0.000000D+00 E= 1.499598D+00 - MO Center= 4.6D-02, -1.5D-13, -2.5D-01, r^2= 1.2D+00 + MO Center= 4.6D-02, -5.3D-14, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.186924 1 O s 9 -1.288480 1 O pz @@ -97953,13 +98833,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.359508 1 O pz 19 -0.351122 3 H s Vector 14 Occ=0.000000D+00 E= 1.987006D+00 - MO Center= -1.1D-02, -3.2D-17, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.1D-02, 3.7D-16, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.883669 1 O dzz 10 -0.840285 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.030791D+00 - MO Center= 2.4D-04, 6.4D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 2.4D-04, 7.8D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.237619 1 O dxy 14 1.210311 1 O dyz @@ -97967,13 +98847,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.038899003666 0.000000000000 1.003128182288 - 0.000000000000 6.469293023842 0.000000000000 - 1.003128182288 0.000000000000 3.430394020176 + 3.038899003931 0.000000000000 1.003128182381 + 0.000000000000 6.469293024525 0.000000000000 + 1.003128182381 0.000000000000 3.430394020594 Mulliken analysis of the total density -------------------------------------- @@ -97989,7 +98869,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.067494 0.000000 0.217748 1 0 1 0 0.000000 0.000000 0.000000 @@ -97999,7 +98879,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.294590 0.000000 -0.943099 2 0 2 0 -5.372203 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.082470 0.000000 2.725091 NWChem Property Module @@ -98012,7 +98892,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9667977030 A.U. DMX 0.0674939697 DMXEFC 0.0000000000 @@ -98044,8 +98924,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -98059,7 +98939,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 55.4s + Forming initial guess at 106.8s Loading old vectors from job with title : @@ -98067,7 +98947,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 55.4s + Starting SCF solution at 106.8s @@ -98082,55 +98962,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9515594634 9.52D-02 3.76D-02 52.0 - 2 -75.9522093508 5.32D-03 1.88D-03 52.1 - 3 -75.9522121045 2.48D-05 9.45D-06 52.1 - 4 -75.9522121046 1.79D-08 8.67D-09 52.1 + 1 -75.9515594634 9.52D-02 3.76D-02 106.0 + 2 -75.9522093508 5.32D-03 1.88D-03 106.0 + 3 -75.9522121046 2.48D-05 9.45D-06 106.1 + 4 -75.9522121046 1.79D-08 8.67D-09 106.2 Final RHF results ------------------ - Total SCF energy = -75.952212104628 - One-electron energy = -123.416552926398 - Two-electron energy = 37.984347951158 - Nuclear repulsion energy = 9.479992870612 + Total SCF energy = -75.952212104633 + One-electron energy = -123.416552925834 + Two-electron energy = 37.984347950909 + Nuclear repulsion energy = 9.479992870292 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5619 - 2 -1.3763 - 3 -0.7011 - 4 -0.5799 - 5 -0.5047 - 6 0.1879 - 7 0.3097 - 8 0.9430 - 9 1.1203 - 10 1.1647 - 11 1.2538 - 12 1.4656 - 13 1.4788 - 14 1.9933 - 15 2.0286 + 1 -20.5619 + 2 -1.3763 + 3 -0.7011 + 4 -0.5799 + 5 -0.5047 + 6 0.1879 + 7 0.3097 + 8 0.9430 + 9 1.1203 + 10 1.1647 + 11 1.2538 + 12 1.4656 + 13 1.4788 + 14 1.9933 + 15 2.0286 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.376277D+00 - MO Center= -1.1D-01, 5.4D-14, -7.9D-02, r^2= 4.7D-01 + MO Center= -1.1D-01, 4.8D-14, -7.9D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472348 1 O s 6 0.407538 1 O s 1 -0.208159 1 O s 16 0.193764 2 H s Vector 3 Occ=2.000000D+00 E=-7.010788D-01 - MO Center= 1.0D-01, -3.8D-14, -2.3D-02, r^2= 7.2D-01 + MO Center= 1.0D-01, -6.6D-14, -2.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484852 1 O px 7 0.281596 1 O px @@ -98138,22 +99018,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.208880 1 O pz 18 0.165964 3 H s Vector 4 Occ=2.000000D+00 E=-5.799329D-01 - MO Center= 7.8D-02, -5.3D-14, 9.5D-02, r^2= 7.9D-01 + MO Center= 7.8D-02, 6.4D-14, 9.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.506612 1 O pz 9 0.368774 1 O pz 6 0.291434 1 O s 18 -0.207764 3 H s - 19 -0.161347 3 H s 2 0.161143 1 O s + 2 0.161143 1 O s 19 -0.161347 3 H s 3 -0.158556 1 O px Vector 5 Occ=2.000000D+00 E=-5.047081D-01 - MO Center= -2.0D-02, -2.7D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= -2.0D-02, -2.4D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643230 1 O py 8 0.507359 1 O py Vector 6 Occ=0.000000D+00 E= 1.879406D-01 - MO Center= 5.4D-01, 7.3D-14, -6.9D-01, r^2= 2.1D+00 + MO Center= 5.4D-01, -8.0D-14, -6.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.188093 1 O s 19 -1.174583 3 H s @@ -98162,7 +99042,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.175041 1 O px Vector 7 Occ=0.000000D+00 E= 3.096740D-01 - MO Center= -6.0D-01, 3.8D-14, -6.8D-01, r^2= 2.3D+00 + MO Center= -6.0D-01, 3.4D-14, -6.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.981303 2 H s 6 -0.954532 1 O s @@ -98170,7 +99050,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.285389 1 O px 9 0.209012 1 O pz Vector 8 Occ=0.000000D+00 E= 9.430170D-01 - MO Center= 6.3D-01, -1.5D-14, -3.4D-01, r^2= 1.4D+00 + MO Center= 6.3D-01, 1.8D-14, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.068536 3 H s 19 -0.997576 3 H s @@ -98180,7 +99060,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.190429 1 O s Vector 9 Occ=0.000000D+00 E= 1.120313D+00 - MO Center= 2.2D-01, 5.0D-13, 5.1D-01, r^2= 1.3D+00 + MO Center= 2.2D-01, 5.2D-13, 5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.591936 1 O s 2 -0.906495 1 O s @@ -98190,13 +99070,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.331508 1 O dzz 10 -0.283739 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.164695D+00 - MO Center= -1.3D-02, -2.5D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.3D-02, -2.3D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038088 1 O py 4 -0.960207 1 O py Vector 11 Occ=0.000000D+00 E= 1.253768D+00 - MO Center= -1.4D-01, 6.9D-15, 9.2D-02, r^2= 1.2D+00 + MO Center= -1.4D-01, -4.7D-14, 9.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.183341 1 O px 16 0.789315 2 H s @@ -98206,7 +99086,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.179909 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.465567D+00 - MO Center= -4.8D-01, -2.8D-14, -2.3D-01, r^2= 9.9D-01 + MO Center= -4.8D-01, -1.4D-14, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.648890 1 O s 17 -1.440852 2 H s @@ -98216,24 +99096,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.327424 1 O dyy 19 0.294161 3 H s Vector 13 Occ=0.000000D+00 E= 1.478762D+00 - MO Center= 4.4D-02, -1.8D-13, -3.0D-01, r^2= 1.2D+00 + MO Center= 4.4D-02, -9.0D-14, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.333566 1 O s 9 -1.223804 1 O pz - 2 -1.218630 1 O s 17 -0.880880 2 H s + 6 3.333566 1 O s 2 -1.218630 1 O s + 9 -1.223804 1 O pz 17 -0.880880 2 H s 10 -0.615190 1 O dxx 16 -0.567207 2 H s 18 -0.510974 3 H s 15 -0.418713 1 O dzz 19 -0.418326 3 H s 5 0.370750 1 O pz Vector 14 Occ=0.000000D+00 E= 1.993273D+00 - MO Center= -9.7D-03, 8.2D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -9.7D-03, 2.5D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.955643 1 O dzz 10 -0.736916 1 O dxx 13 -0.179427 1 O dyy 6 -0.162407 1 O s Vector 15 Occ=0.000000D+00 E= 2.028611D+00 - MO Center= -3.1D-04, 5.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -3.1D-04, 6.2D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.448426 1 O dxy 14 0.948453 1 O dyz @@ -98241,13 +99121,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.668081892692 0.000000000000 0.985473644537 - 0.000000000000 6.397566326383 0.000000000000 - 0.985473644537 0.000000000000 3.729484433690 + 2.668081892965 0.000000000000 0.985473644614 + 0.000000000000 6.397566326814 0.000000000000 + 0.985473644614 0.000000000000 3.729484433849 Mulliken analysis of the total density -------------------------------------- @@ -98273,7 +99153,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.303261 0.000000 -0.927602 2 0 2 0 -5.356767 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.224101 0.000000 2.391514 NWChem Property Module @@ -98286,7 +99166,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9275360781 A.U. DMX 0.0804415838 DMXEFC 0.0000000000 @@ -98318,8 +99198,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -98333,7 +99213,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 55.6s + Forming initial guess at 107.1s Loading old vectors from job with title : @@ -98341,7 +99221,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 55.6s + Starting SCF solution at 107.1s @@ -98356,55 +99236,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9508268152 9.20D-02 3.48D-02 52.2 - 2 -75.9514075798 5.27D-03 1.94D-03 52.2 - 3 -75.9514101853 2.01D-05 6.26D-06 52.2 - 4 -75.9514101854 9.51D-08 3.98D-08 52.3 + 1 -75.9508268152 9.20D-02 3.48D-02 106.3 + 2 -75.9514075798 5.27D-03 1.94D-03 106.3 + 3 -75.9514101853 2.01D-05 6.26D-06 106.4 + 4 -75.9514101854 9.51D-08 3.98D-08 106.5 Final RHF results ------------------ - Total SCF energy = -75.951410185385 - One-electron energy = -123.521840583038 - Two-electron energy = 38.042695062870 - Nuclear repulsion energy = 9.527735334783 + Total SCF energy = -75.951410185383 + One-electron energy = -123.521840582834 + Two-electron energy = 38.042695062773 + Nuclear repulsion energy = 9.527735334678 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5573 - 2 -1.3741 - 3 -0.7143 - 4 -0.5700 - 5 -0.5025 - 6 0.1913 - 7 0.3108 - 8 0.9585 - 9 1.1222 - 10 1.1664 - 11 1.2521 - 12 1.4500 - 13 1.4780 - 14 2.0081 - 15 2.0252 + 1 -20.5573 + 2 -1.3741 + 3 -0.7143 + 4 -0.5700 + 5 -0.5025 + 6 0.1913 + 7 0.3108 + 8 0.9585 + 9 1.1222 + 10 1.1664 + 11 1.2521 + 12 1.4500 + 13 1.4780 + 14 2.0081 + 15 2.0252 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.374135D+00 - MO Center= -1.2D-01, 5.6D-14, -7.0D-02, r^2= 4.7D-01 + MO Center= -1.2D-01, 5.1D-14, -7.0D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473383 1 O s 6 0.407137 1 O s 1 -0.208823 1 O s 16 0.195324 2 H s Vector 3 Occ=2.000000D+00 E=-7.142866D-01 - MO Center= 1.2D-01, -3.7D-14, -3.9D-02, r^2= 7.2D-01 + MO Center= 1.2D-01, -6.1D-14, -3.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493266 1 O px 7 0.282905 1 O px @@ -98412,7 +99292,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.182649 3 H s 5 0.171186 1 O pz Vector 4 Occ=2.000000D+00 E=-5.699777D-01 - MO Center= 6.8D-02, -5.4D-14, 1.2D-01, r^2= 7.7D-01 + MO Center= 6.8D-02, 5.8D-14, 1.2D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.528896 1 O pz 9 0.387198 1 O pz @@ -98420,13 +99300,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.156695 1 O s Vector 5 Occ=2.000000D+00 E=-5.025322D-01 - MO Center= -2.1D-02, -2.7D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= -2.1D-02, -2.5D-13, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642374 1 O py 8 0.508341 1 O py Vector 6 Occ=0.000000D+00 E= 1.913031D-01 - MO Center= 5.8D-01, 7.3D-14, -6.4D-01, r^2= 2.1D+00 + MO Center= 5.8D-01, -7.9D-14, -6.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.217141 1 O s 19 -1.194603 3 H s @@ -98435,7 +99315,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.172331 1 O px Vector 7 Occ=0.000000D+00 E= 3.108070D-01 - MO Center= -6.4D-01, 4.0D-14, -6.4D-01, r^2= 2.3D+00 + MO Center= -6.4D-01, 3.5D-14, -6.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.977967 2 H s 6 -0.965256 1 O s @@ -98443,7 +99323,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.281209 1 O px 9 0.188389 1 O pz Vector 8 Occ=0.000000D+00 E= 9.585310D-01 - MO Center= 6.8D-01, -2.1D-14, -3.3D-01, r^2= 1.3D+00 + MO Center= 6.8D-01, 2.5D-14, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.105436 3 H s 19 -0.986626 3 H s @@ -98453,7 +99333,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.201270 1 O s Vector 9 Occ=0.000000D+00 E= 1.122192D+00 - MO Center= 2.4D-01, 3.8D-13, 4.8D-01, r^2= 1.2D+00 + MO Center= 2.4D-01, 4.0D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.382720 1 O s 9 0.843414 1 O pz @@ -98463,13 +99343,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.312236 1 O dzz 18 0.251718 3 H s Vector 10 Occ=0.000000D+00 E= 1.166438D+00 - MO Center= -1.3D-02, -8.0D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.3D-02, -3.1D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037663 1 O py 4 -0.960762 1 O py Vector 11 Occ=0.000000D+00 E= 1.252090D+00 - MO Center= -2.0D-01, -2.6D-14, 1.5D-01, r^2= 1.1D+00 + MO Center= -2.0D-01, -8.7D-14, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.218602 1 O px 16 0.838469 2 H s @@ -98479,17 +99359,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.197081 3 H s 10 0.159884 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.449967D+00 - MO Center= 1.1D-01, -1.9D-13, -2.7D-01, r^2= 1.2D+00 + MO Center= 1.1D-01, -1.0D-13, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.993232 1 O s 2 -1.084671 1 O s 9 -1.047440 1 O pz 10 -0.610098 1 O dxx - 16 -0.591688 2 H s 19 -0.559870 3 H s - 17 -0.557676 2 H s 3 -0.475065 1 O px + 16 -0.591688 2 H s 17 -0.557676 2 H s + 19 -0.559870 3 H s 3 -0.475065 1 O px 18 -0.432726 3 H s 15 -0.337404 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.477960D+00 - MO Center= -5.5D-01, -4.9D-14, -2.6D-01, r^2= 1.0D+00 + MO Center= -5.5D-01, -4.7D-14, -2.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.333418 1 O s 17 -1.588122 2 H s @@ -98499,14 +99379,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.357024 1 O dyy 12 0.266298 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.008140D+00 - MO Center= -8.3D-03, 2.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -8.3D-03, 7.3D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.997152 1 O dzz 10 -0.629329 1 O dxx 13 -0.313110 1 O dyy 6 -0.220413 1 O s Vector 15 Occ=0.000000D+00 E= 2.025225D+00 - MO Center= -1.9D-03, 4.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.9D-03, 4.6D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.575880 1 O dxy 14 0.717468 1 O dyz @@ -98514,13 +99394,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.321869917164 0.000000000000 0.967819106649 - 0.000000000000 6.363338490156 0.000000000000 - 0.967819106649 0.000000000000 4.041468572991 + 2.321869917440 0.000000000000 0.967819106711 + 0.000000000000 6.363338490308 0.000000000000 + 0.967819106711 0.000000000000 4.041468572867 Mulliken analysis of the total density -------------------------------------- @@ -98546,7 +99426,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.312962 0.000000 -0.912105 2 0 2 0 -5.346351 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.362933 0.000000 2.080996 NWChem Property Module @@ -98559,21 +99439,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8869723518 A.U. + Dipole moment 0.8869723519 A.U. DMX 0.0944577989 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8819283855 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8869723518 A.U. + Total dipole 0.8869723519 A.U. - Dipole moment 2.2544758830 Debye(s) + Dipole moment 2.2544758831 Debye(s) DMX 0.2400895915 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2416553025 DMZEFC 0.0000000000 + DMZ -2.2416553026 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2544758830 DEBYE(S) + Total dipole 2.2544758831 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -98591,8 +99471,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -98606,7 +99486,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 55.7s + Forming initial guess at 107.4s Loading old vectors from job with title : @@ -98614,7 +99494,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 55.7s + Starting SCF solution at 107.4s @@ -98629,55 +99509,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9490552054 9.08D-02 3.34D-02 52.3 - 2 -75.9495967784 4.80D-03 1.96D-03 52.3 - 3 -75.9495989858 1.80D-05 6.06D-06 52.4 - 4 -75.9495989858 8.23D-08 3.69D-08 52.4 + 1 -75.9490552053 9.08D-02 3.34D-02 106.6 + 2 -75.9495967784 4.80D-03 1.96D-03 106.6 + 3 -75.9495989857 1.80D-05 6.06D-06 106.7 + 4 -75.9495989858 8.23D-08 3.69D-08 106.8 Final RHF results ------------------ - Total SCF energy = -75.949598985802 - One-electron energy = -123.573567577592 - Two-electron energy = 38.079349478306 - Nuclear repulsion energy = 9.544619113484 + Total SCF energy = -75.949598985789 + One-electron energy = -123.573567577834 + Two-electron energy = 38.079349478422 + Nuclear repulsion energy = 9.544619113623 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5528 - 2 -1.3702 - 3 -0.7258 - 4 -0.5587 - 5 -0.4999 - 6 0.1930 - 7 0.3113 - 8 0.9715 - 9 1.1242 - 10 1.1684 - 11 1.2495 - 12 1.4214 - 13 1.4860 - 14 2.0214 - 15 2.0273 + 1 -20.5528 + 2 -1.3702 + 3 -0.7258 + 4 -0.5587 + 5 -0.4999 + 6 0.1930 + 7 0.3113 + 8 0.9715 + 9 1.1242 + 10 1.1684 + 11 1.2495 + 12 1.4214 + 13 1.4860 + 14 2.0214 + 15 2.0273 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.370195D+00 - MO Center= -1.2D-01, 5.7D-14, -6.0D-02, r^2= 4.7D-01 + MO Center= -1.2D-01, 5.5D-14, -6.0D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474213 1 O s 6 0.408547 1 O s 1 -0.209476 1 O s 16 0.195751 2 H s Vector 3 Occ=2.000000D+00 E=-7.258213D-01 - MO Center= 1.3D-01, -3.6D-14, -4.7D-02, r^2= 7.3D-01 + MO Center= 1.3D-01, -5.6D-14, -4.7D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497502 1 O px 7 0.282130 1 O px @@ -98685,20 +99565,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.194292 3 H s Vector 4 Occ=2.000000D+00 E=-5.586602D-01 - MO Center= 6.0D-02, -5.5D-14, 1.3D-01, r^2= 7.5D-01 + MO Center= 6.0D-02, 5.3D-14, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.545254 1 O pz 9 0.403179 1 O pz 6 0.287931 1 O s 18 -0.180177 3 H s Vector 5 Occ=2.000000D+00 E=-4.999110D-01 - MO Center= -2.1D-02, -2.7D-13, 9.2D-02, r^2= 6.0D-01 + MO Center= -2.1D-02, -2.6D-13, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641433 1 O py 8 0.509425 1 O py Vector 6 Occ=0.000000D+00 E= 1.929952D-01 - MO Center= 6.2D-01, 7.1D-14, -5.9D-01, r^2= 2.2D+00 + MO Center= 6.2D-01, -7.6D-14, -5.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.235576 1 O s 19 -1.211351 3 H s @@ -98707,7 +99587,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.170058 1 O px Vector 7 Occ=0.000000D+00 E= 3.113126D-01 - MO Center= -6.8D-01, 4.2D-14, -6.0D-01, r^2= 2.3D+00 + MO Center= -6.8D-01, 3.6D-14, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.973884 2 H s 6 -0.974626 1 O s @@ -98715,7 +99595,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.276611 1 O px 9 0.168596 1 O pz Vector 8 Occ=0.000000D+00 E= 9.715395D-01 - MO Center= 7.4D-01, -2.8D-14, -3.5D-01, r^2= 1.2D+00 + MO Center= 7.4D-01, 3.8D-14, -3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.149515 3 H s 19 -1.000341 3 H s @@ -98725,7 +99605,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.155341 1 O px Vector 9 Occ=0.000000D+00 E= 1.124152D+00 - MO Center= 2.5D-01, 2.7D-13, 4.5D-01, r^2= 1.2D+00 + MO Center= 2.5D-01, 2.9D-13, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.128840 1 O s 9 0.889782 1 O pz @@ -98735,13 +99615,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.286392 1 O dzz 10 -0.213983 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.168365D+00 - MO Center= -1.3D-02, 1.1D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.3D-02, 1.7D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037185 1 O py 4 -0.961379 1 O py Vector 11 Occ=0.000000D+00 E= 1.249536D+00 - MO Center= -2.9D-01, -7.9D-14, 2.0D-01, r^2= 1.0D+00 + MO Center= -2.9D-01, -1.5D-13, 2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.227493 1 O px 6 -1.113350 1 O s @@ -98751,7 +99631,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.234322 1 O dxz 10 0.219369 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.421412D+00 - MO Center= 1.5D-01, -2.1D-13, -2.7D-01, r^2= 1.2D+00 + MO Center= 1.5D-01, -1.4D-13, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.993563 1 O s 2 -1.123761 1 O s @@ -98761,7 +99641,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.444260 1 O px 18 -0.345152 3 H s Vector 13 Occ=0.000000D+00 E= 1.485970D+00 - MO Center= -5.8D-01, -5.0D-14, -2.4D-01, r^2= 1.0D+00 + MO Center= -5.8D-01, -4.9D-14, -2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.366592 1 O s 17 -1.587891 2 H s @@ -98777,7 +99657,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 11 1.645112 1 O dxy 14 0.540516 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.027252D+00 - MO Center= -7.6D-03, 3.5D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -7.6D-03, 1.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013823 1 O dzz 10 -0.525535 1 O dxx @@ -98790,9 +99670,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.000263077082 0.000000000000 0.950164568625 - 0.000000000000 6.366609515161 0.000000000000 - 0.950164568625 0.000000000000 4.366346438079 + 2.000263076829 0.000000000000 0.950164568641 + 0.000000000000 6.366609515045 0.000000000000 + 0.950164568641 0.000000000000 4.366346438216 Mulliken analysis of the total density -------------------------------------- @@ -98815,10 +99695,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.838030 0.000000 0.036512 2 2 0 0 -2.899000 0.000000 4.326421 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.323633 0.000000 -0.896608 2 0 2 0 -5.341427 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.498522 0.000000 1.793538 NWChem Property Module @@ -98840,12 +99720,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8451554017 A.U. - Dipole moment 2.1481869943 Debye(s) + Dipole moment 2.1481869942 Debye(s) DMX 0.2783650441 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1300751782 DMZEFC 0.0000000000 + DMZ -2.1300751781 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1481869943 DEBYE(S) + Total dipole 2.1481869942 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -98863,8 +99743,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -98878,7 +99758,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 55.9s + Forming initial guess at 107.7s Loading old vectors from job with title : @@ -98886,7 +99766,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 55.9s + Starting SCF solution at 107.7s @@ -98901,55 +99781,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9466125350 9.13D-02 3.25D-02 52.4 - 2 -75.9471426878 2.73D-03 1.28D-03 52.5 - 3 -75.9471435595 2.91D-06 1.33D-06 52.5 - 4 -75.9471435595 8.05D-08 2.95D-08 52.6 + 1 -75.9466125349 9.13D-02 3.25D-02 106.8 + 2 -75.9471426878 2.73D-03 1.28D-03 106.9 + 3 -75.9471435595 2.91D-06 1.33D-06 107.0 + 4 -75.9471435595 8.05D-08 2.95D-08 107.1 Final RHF results ------------------ - Total SCF energy = -75.947143559535 - One-electron energy = -123.570787907493 - Two-electron energy = 38.094188291722 - Nuclear repulsion energy = 9.529456056236 + Total SCF energy = -75.947143559514 + One-electron energy = -123.570787908079 + Two-electron energy = 38.094188291982 + Nuclear repulsion energy = 9.529456056583 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5485 - 2 -1.3644 - 3 -0.7350 - 4 -0.5465 - 5 -0.4968 - 6 0.1929 - 7 0.3113 - 8 0.9766 - 9 1.1287 - 10 1.1705 - 11 1.2501 - 12 1.3978 - 13 1.4899 - 14 2.0180 - 15 2.0470 + 1 -20.5485 + 2 -1.3644 + 3 -0.7350 + 4 -0.5465 + 5 -0.4968 + 6 0.1929 + 7 0.3113 + 8 0.9766 + 9 1.1287 + 10 1.1705 + 11 1.2501 + 12 1.3978 + 13 1.4899 + 14 2.0180 + 15 2.0470 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.364435D+00 - MO Center= -1.3D-01, 6.0D-14, -5.0D-02, r^2= 4.7D-01 + MO Center= -1.3D-01, 5.8D-14, -5.0D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474851 1 O s 6 0.411595 1 O s 1 -0.210091 1 O s 16 0.194942 2 H s Vector 3 Occ=2.000000D+00 E=-7.349641D-01 - MO Center= 1.4D-01, -3.6D-14, -5.0D-02, r^2= 7.3D-01 + MO Center= 1.4D-01, -5.3D-14, -5.0D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499344 1 O px 7 0.280826 1 O px @@ -98957,7 +99837,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.184039 1 O s Vector 4 Occ=2.000000D+00 E=-5.464605D-01 - MO Center= 5.3D-02, -5.8D-14, 1.4D-01, r^2= 7.3D-01 + MO Center= 5.3D-02, 4.8D-14, 1.4D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.558071 1 O pz 9 0.418001 1 O pz @@ -98970,7 +99850,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 4 0.640380 1 O py 8 0.510637 1 O py Vector 6 Occ=0.000000D+00 E= 1.928741D-01 - MO Center= 6.7D-01, 6.9D-14, -5.4D-01, r^2= 2.2D+00 + MO Center= 6.7D-01, -7.3D-14, -5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.243784 1 O s 19 -1.223430 3 H s @@ -98979,7 +99859,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.168093 1 O px Vector 7 Occ=0.000000D+00 E= 3.113487D-01 - MO Center= -7.3D-01, 4.4D-14, -5.6D-01, r^2= 2.4D+00 + MO Center= -7.3D-01, 3.6D-14, -5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.968037 2 H s 6 -0.981635 1 O s @@ -98987,7 +99867,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.272025 1 O px Vector 8 Occ=0.000000D+00 E= 9.765864D-01 - MO Center= 7.9D-01, -3.6D-14, -3.9D-01, r^2= 1.1D+00 + MO Center= 7.9D-01, 6.0D-14, -3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.180283 3 H s 19 -1.025376 3 H s @@ -98996,7 +99876,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.182421 1 O px Vector 9 Occ=0.000000D+00 E= 1.128692D+00 - MO Center= 2.3D-01, 2.0D-13, 4.3D-01, r^2= 1.2D+00 + MO Center= 2.3D-01, 2.2D-13, 4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.923105 1 O pz 6 0.884362 1 O s @@ -99006,13 +99886,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.253332 1 O dyy 10 -0.186672 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.170526D+00 - MO Center= -1.3D-02, 2.4D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.3D-02, 3.3D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036638 1 O py 4 -0.962077 1 O py Vector 11 Occ=0.000000D+00 E= 1.250060D+00 - MO Center= -3.5D-01, -1.3D-13, 2.5D-01, r^2= 9.6D-01 + MO Center= -3.5D-01, -2.1D-13, 2.5D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.458725 1 O s 7 -1.212228 1 O px @@ -99022,17 +99902,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.256311 1 O px 19 0.250727 3 H s Vector 12 Occ=0.000000D+00 E= 1.397789D+00 - MO Center= 2.1D-01, -2.2D-13, -2.4D-01, r^2= 1.2D+00 + MO Center= 2.1D-01, -1.8D-13, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.893206 1 O s 2 -1.130732 1 O s 9 -0.857378 1 O pz 19 -0.752663 3 H s - 7 0.609338 1 O px 10 -0.584588 1 O dxx - 3 -0.582167 1 O px 17 -0.431875 2 H s + 7 0.609338 1 O px 3 -0.582167 1 O px + 10 -0.584588 1 O dxx 17 -0.431875 2 H s 5 0.373703 1 O pz 16 -0.327477 2 H s Vector 13 Occ=0.000000D+00 E= 1.489929D+00 - MO Center= -6.0D-01, -5.3D-14, -2.2D-01, r^2= 1.0D+00 + MO Center= -6.0D-01, -5.5D-14, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.425252 1 O s 17 -1.593204 2 H s @@ -99042,13 +99922,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.355338 1 O pz 15 -0.296174 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.017969D+00 - MO Center= -5.0D-03, 3.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -5.0D-03, 2.7D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.682972 1 O dxy 14 0.407916 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.046966D+00 - MO Center= -7.8D-03, 4.7D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -7.8D-03, 1.7D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.012530 1 O dzz 13 -0.530471 1 O dyy @@ -99061,9 +99941,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.703261372444 0.000000000000 0.932510030464 - 0.000000000000 6.407379401398 0.000000000000 - 0.932510030464 0.000000000000 4.704118028954 + 1.703261372231 0.000000000000 0.932510030464 + 0.000000000000 6.407379401015 0.000000000000 + 0.932510030464 0.000000000000 4.704118028784 Mulliken analysis of the total density -------------------------------------- @@ -99086,10 +99966,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.792101 0.000000 0.109536 2 2 0 0 -2.679543 0.000000 4.661570 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.335240 0.000000 -0.881110 2 0 2 0 -5.342281 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.630386 0.000000 1.529138 NWChem Property Module @@ -99111,12 +99991,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8020083186 A.U. - Dipole moment 2.0385172193 Debye(s) + Dipole moment 2.0385172192 Debye(s) DMX 0.3194353430 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.0133339303 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0385172193 DEBYE(S) + Total dipole 2.0385172192 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -99134,8 +100014,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -99149,7 +100029,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 56.0s + Forming initial guess at 108.0s Loading old vectors from job with title : @@ -99157,7 +100037,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 56.0s + Starting SCF solution at 108.0s @@ -99172,42 +100052,42 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9437239603 9.30D-02 3.40D-02 52.6 - 2 -75.9442640065 4.78D-03 2.11D-03 52.6 - 3 -75.9442660023 7.80D-06 3.55D-06 52.7 - 4 -75.9442660023 7.23D-08 2.28D-08 52.7 + 1 -75.9437239603 9.30D-02 3.40D-02 107.1 + 2 -75.9442640065 4.78D-03 2.11D-03 107.2 + 3 -75.9442660023 7.80D-06 3.55D-06 107.3 + 4 -75.9442660023 7.23D-08 2.28D-08 107.4 Final RHF results ------------------ - Total SCF energy = -75.944266002310 - One-electron energy = -123.514284553040 - Two-electron energy = 38.087793680584 - Nuclear repulsion energy = 9.482224870147 + Total SCF energy = -75.944266002284 + One-electron energy = -123.514284553997 + Two-electron energy = 38.087793680997 + Nuclear repulsion energy = 9.482224870715 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5443 - 2 -1.3569 - 3 -0.7412 - 4 -0.5338 - 5 -0.4931 - 6 0.1908 - 7 0.3111 - 8 0.9696 - 9 1.1381 - 10 1.1730 - 11 1.2572 - 12 1.3811 - 13 1.4899 - 14 2.0153 - 15 2.0652 + 1 -20.5443 + 2 -1.3569 + 3 -0.7412 + 4 -0.5338 + 5 -0.4931 + 6 0.1908 + 7 0.3111 + 8 0.9696 + 9 1.1381 + 10 1.1730 + 11 1.2572 + 12 1.3811 + 13 1.4899 + 14 2.0153 + 15 2.0652 ROHF Final Molecular Orbital Analysis ------------------------------------- @@ -99220,7 +100100,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 -0.210642 1 O s 16 0.192854 2 H s Vector 3 Occ=2.000000D+00 E=-7.412272D-01 - MO Center= 1.4D-01, -3.6D-14, -5.0D-02, r^2= 7.4D-01 + MO Center= 1.4D-01, -5.0D-14, -5.0D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499619 1 O px 7 0.279895 1 O px @@ -99228,20 +100108,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.174569 1 O s Vector 4 Occ=2.000000D+00 E=-5.337569D-01 - MO Center= 4.8D-02, -6.0D-14, 1.5D-01, r^2= 7.2D-01 + MO Center= 4.8D-02, 4.4D-14, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.568623 1 O pz 9 0.432222 1 O pz 6 0.267995 1 O s 18 -0.157817 3 H s Vector 5 Occ=2.000000D+00 E=-4.931468D-01 - MO Center= -2.2D-02, -2.7D-13, 8.5D-02, r^2= 6.0D-01 + MO Center= -2.2D-02, -2.9D-13, 8.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639197 1 O py 8 0.511992 1 O py Vector 6 Occ=0.000000D+00 E= 1.908291D-01 - MO Center= 7.1D-01, 6.5D-14, -4.9D-01, r^2= 2.2D+00 + MO Center= 7.1D-01, -6.9D-14, -4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.243033 1 O s 19 -1.229378 3 H s @@ -99250,7 +100130,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.166172 1 O px Vector 7 Occ=0.000000D+00 E= 3.110611D-01 - MO Center= -7.7D-01, 4.7D-14, -5.0D-01, r^2= 2.4D+00 + MO Center= -7.7D-01, 3.6D-14, -5.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.959073 2 H s 6 -0.984503 1 O s @@ -99258,7 +100138,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.267929 1 O px Vector 8 Occ=0.000000D+00 E= 9.695695D-01 - MO Center= 8.1D-01, -4.0D-14, -4.1D-01, r^2= 1.1D+00 + MO Center= 8.1D-01, 9.2D-14, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.175550 3 H s 19 -1.036399 3 H s @@ -99267,7 +100147,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.154970 1 O pz 16 0.151597 2 H s Vector 9 Occ=0.000000D+00 E= 1.138096D+00 - MO Center= 2.1D-01, 1.8D-13, 4.3D-01, r^2= 1.1D+00 + MO Center= 2.1D-01, 2.2D-13, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.938940 1 O pz 6 0.741244 1 O s @@ -99277,13 +100157,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.178476 3 H s 10 -0.176322 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.172970D+00 - MO Center= -1.3D-02, 2.9D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.3D-02, 3.7D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036016 1 O py 4 -0.962866 1 O py Vector 11 Occ=0.000000D+00 E= 1.257215D+00 - MO Center= -3.7D-01, -1.7D-13, 2.6D-01, r^2= 9.5D-01 + MO Center= -3.7D-01, -2.6D-13, 2.6D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.763871 1 O s 7 -1.169020 1 O px @@ -99292,7 +100172,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.332439 1 O dxz 10 -0.310530 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.381066D+00 - MO Center= 2.6D-01, -2.1D-13, -2.0D-01, r^2= 1.3D+00 + MO Center= 2.6D-01, -2.0D-13, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.721301 1 O s 2 -1.115670 1 O s @@ -99302,23 +100182,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.339710 2 H s 15 -0.302571 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.489932D+00 - MO Center= -6.2D-01, -5.7D-14, -1.9D-01, r^2= 1.0D+00 + MO Center= -6.2D-01, -6.2D-14, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.461709 1 O s 17 -1.594822 2 H s 2 -1.089673 1 O s 7 -1.049747 1 O px 3 0.802932 1 O px 16 0.451678 2 H s 9 -0.422400 1 O pz 13 -0.364995 1 O dyy - 15 -0.313999 1 O dzz 5 0.313600 1 O pz + 5 0.313600 1 O pz 15 -0.313999 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.015302D+00 - MO Center= -6.1D-03, 2.9D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -6.1D-03, 2.0D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.704507 1 O dxy 14 0.305953 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.065183D+00 - MO Center= -8.6D-03, 6.0D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= -8.6D-03, 2.1D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999360 1 O dzz 13 -0.613303 1 O dyy @@ -99331,9 +100211,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.430864803251 0.000000000000 0.914855492167 - 0.000000000000 6.485648148868 0.000000000000 - 0.914855492167 0.000000000000 5.054783345617 + 1.430864803074 0.000000000000 0.914855492152 + 0.000000000000 6.485648148190 0.000000000000 + 0.914855492152 0.000000000000 5.054783345116 Mulliken analysis of the total density -------------------------------------- @@ -99356,10 +100236,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.743772 0.000000 0.182560 2 2 0 0 -2.456809 0.000000 5.009513 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.347704 0.000000 -0.865613 2 0 2 0 -5.349017 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.757966 0.000000 1.287797 NWChem Property Module @@ -99377,16 +100257,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7573997449 A.U. DMX 0.1430282372 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7437723422 DMZEFC 0.0000000000 + DMZ -0.7437723421 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7573997449 A.U. - Dipole moment 1.9251326777 Debye(s) + Dipole moment 1.9251326776 Debye(s) DMX 0.3635442645 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.8904950130 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9251326777 DEBYE(S) + Total dipole 1.9251326776 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -99404,8 +100284,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -99419,7 +100299,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 56.2s + Forming initial guess at 108.2s Loading old vectors from job with title : @@ -99427,7 +100307,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 56.2s + Starting SCF solution at 108.2s @@ -99442,55 +100322,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9404516926 9.53D-02 3.45D-02 52.7 - 2 -75.9410209080 6.50D-03 2.48D-03 52.7 - 3 -75.9410255071 3.26D-05 1.21D-05 52.8 - 4 -75.9410255072 3.71D-08 1.45D-08 52.8 + 1 -75.9404516925 9.53D-02 3.45D-02 107.4 + 2 -75.9410209080 6.50D-03 2.48D-03 107.5 + 3 -75.9410255071 3.26D-05 1.21D-05 107.6 + 4 -75.9410255072 3.71D-08 1.45D-08 107.7 Final RHF results ------------------ - Total SCF energy = -75.941025507225 - One-electron energy = -123.406470655549 - Two-electron energy = 38.061385314681 - Nuclear repulsion energy = 9.404059833642 + Total SCF energy = -75.941025507197 + One-electron energy = -123.406470656888 + Two-electron energy = 38.061385315252 + Nuclear repulsion energy = 9.404059834439 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5402 - 2 -1.3476 - 3 -0.7443 - 4 -0.5209 - 5 -0.4889 - 6 0.1868 - 7 0.3106 - 8 0.9521 - 9 1.1507 - 10 1.1757 - 11 1.2712 - 12 1.3728 - 13 1.4863 - 14 2.0138 - 15 2.0811 + 1 -20.5402 + 2 -1.3476 + 3 -0.7443 + 4 -0.5209 + 5 -0.4889 + 6 0.1868 + 7 0.3106 + 8 0.9521 + 9 1.1507 + 10 1.1757 + 11 1.2712 + 12 1.3728 + 13 1.4863 + 14 2.0138 + 15 2.0811 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.347574D+00 - MO Center= -1.4D-01, 6.5D-14, -2.7D-02, r^2= 4.8D-01 + MO Center= -1.4D-01, 6.7D-14, -2.7D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475636 1 O s 6 0.421492 1 O s 1 -0.211118 1 O s 16 0.189517 2 H s Vector 3 Occ=2.000000D+00 E=-7.443057D-01 - MO Center= 1.5D-01, -3.6D-14, -4.7D-02, r^2= 7.6D-01 + MO Center= 1.5D-01, -4.7D-14, -4.7D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.498716 1 O px 7 0.279910 1 O px @@ -99498,20 +100378,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.165819 1 O s Vector 4 Occ=2.000000D+00 E=-5.208737D-01 - MO Center= 4.2D-02, -6.3D-14, 1.5D-01, r^2= 7.1D-01 + MO Center= 4.2D-02, 4.1D-14, 1.5D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.577638 1 O pz 9 0.446028 1 O pz 6 0.253715 1 O s Vector 5 Occ=2.000000D+00 E=-4.889182D-01 - MO Center= -2.2D-02, -2.7D-13, 8.2D-02, r^2= 6.0D-01 + MO Center= -2.2D-02, -3.1D-13, 8.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637876 1 O py 8 0.513496 1 O py Vector 6 Occ=0.000000D+00 E= 1.868056D-01 - MO Center= 7.5D-01, 6.1D-14, -4.4D-01, r^2= 2.2D+00 + MO Center= 7.5D-01, -6.4D-14, -4.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.235161 1 O s 19 -1.227985 3 H s @@ -99520,7 +100400,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.163980 1 O px Vector 7 Occ=0.000000D+00 E= 3.105571D-01 - MO Center= -8.2D-01, 4.9D-14, -4.5D-01, r^2= 2.4D+00 + MO Center= -8.2D-01, 3.5D-14, -4.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.945540 2 H s 6 -0.981084 1 O s @@ -99528,7 +100408,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.264810 1 O px Vector 8 Occ=0.000000D+00 E= 9.520575D-01 - MO Center= 8.0D-01, -3.9D-14, -4.1D-01, r^2= 1.1D+00 + MO Center= 8.0D-01, 1.3D-13, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.143448 3 H s 19 -1.029901 3 H s @@ -99537,7 +100417,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.170219 1 O s Vector 9 Occ=0.000000D+00 E= 1.150679D+00 - MO Center= 1.8D-01, 2.4D-13, 4.2D-01, r^2= 1.1D+00 + MO Center= 1.8D-01, 2.8D-13, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.946547 1 O pz 5 -0.788720 1 O pz @@ -99547,13 +100427,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.176847 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.175746D+00 - MO Center= -1.3D-02, 2.3D-13, 9.6D-02, r^2= 1.1D+00 + MO Center= -1.3D-02, 3.2D-13, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035316 1 O py 4 -0.963752 1 O py Vector 11 Occ=0.000000D+00 E= 1.271151D+00 - MO Center= -3.2D-01, -2.0D-13, 2.0D-01, r^2= 1.0D+00 + MO Center= -3.2D-01, -2.9D-13, 2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.088540 1 O s 7 -1.042845 1 O px @@ -99563,7 +100443,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.272806 3 H s 19 -0.171268 3 H s Vector 12 Occ=0.000000D+00 E= 1.372846D+00 - MO Center= 2.8D-01, -1.8D-13, -1.2D-01, r^2= 1.3D+00 + MO Center= 2.8D-01, -1.9D-13, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.438555 1 O s 2 -1.065322 1 O s @@ -99573,7 +100453,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.298592 1 O dzz 13 -0.276966 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.486312D+00 - MO Center= -6.4D-01, -5.9D-14, -1.5D-01, r^2= 1.0D+00 + MO Center= -6.4D-01, -6.9D-14, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.470326 1 O s 17 -1.593290 2 H s @@ -99583,13 +100463,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.325110 1 O dzz 5 0.265285 1 O pz Vector 14 Occ=0.000000D+00 E= 2.013820D+00 - MO Center= -7.0D-03, 2.7D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= -7.0D-03, 1.5D-14, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.717143 1 O dxy 14 0.224713 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.081121D+00 - MO Center= -9.6D-03, 6.9D-14, 1.3D-01, r^2= 6.2D-01 + MO Center= -9.6D-03, 2.5D-14, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.979511 1 O dzz 13 -0.679624 1 O dyy @@ -99602,9 +100482,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.183073369504 0.000000000000 0.897200953734 - 0.000000000000 6.601415757570 0.000000000000 - 0.897200953734 0.000000000000 5.418342388067 + 1.183073369360 0.000000000000 0.897200953703 + 0.000000000000 6.601415756571 0.000000000000 + 0.897200953703 0.000000000000 5.418342387212 Mulliken analysis of the total density -------------------------------------- @@ -99620,17 +100500,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.161657 0.000000 0.217748 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.692596 0.000000 0.255584 2 2 0 0 -2.228909 0.000000 5.370249 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.360861 0.000000 -0.850116 2 0 2 0 -5.361553 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.880621 0.000000 1.069516 NWChem Property Module @@ -99652,12 +100532,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7112118203 A.U. - Dipole moment 1.8077337960 Debye(s) - DMX 0.4108941118 DMXEFC 0.0000000000 + Dipole moment 1.8077337959 Debye(s) + DMX 0.4108941119 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.7604168557 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8077337960 DEBYE(S) + Total dipole 1.8077337959 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -99675,8 +100555,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -99690,7 +100570,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 56.3s + Forming initial guess at 108.6s Loading old vectors from job with title : @@ -99698,7 +100578,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 56.3s + Starting SCF solution at 108.6s @@ -99713,55 +100593,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9367121170 9.79D-02 3.43D-02 52.9 - 2 -75.9373278849 7.48D-03 3.17D-03 52.9 - 3 -75.9373355230 3.85D-05 1.64D-05 52.9 - 4 -75.9373355231 3.91D-08 2.01D-08 53.0 + 1 -75.9367121169 9.79D-02 3.43D-02 107.7 + 2 -75.9373278849 7.48D-03 3.17D-03 107.8 + 3 -75.9373355229 3.85D-05 1.64D-05 107.9 + 4 -75.9373355230 3.91D-08 2.01D-08 108.0 Final RHF results ------------------ - Total SCF energy = -75.937335523072 - One-electron energy = -123.251154021915 - Two-electron energy = 38.016691947006 - Nuclear repulsion energy = 9.297126551838 + Total SCF energy = -75.937335523044 + One-electron energy = -123.251154023638 + Two-electron energy = 38.016691947732 + Nuclear repulsion energy = 9.297126552862 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5360 - 2 -1.3366 - 3 -0.7441 - 4 -0.5081 - 5 -0.4841 - 6 0.1808 - 7 0.3099 - 8 0.9292 - 9 1.1629 - 10 1.1789 - 11 1.2852 - 12 1.3779 - 13 1.4801 - 14 2.0138 - 15 2.0948 + 1 -20.5360 + 2 -1.3366 + 3 -0.7441 + 4 -0.5081 + 5 -0.4841 + 6 0.1808 + 7 0.3099 + 8 0.9292 + 9 1.1629 + 10 1.1789 + 11 1.2852 + 12 1.3779 + 13 1.4801 + 14 2.0138 + 15 2.0948 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.336649D+00 - MO Center= -1.4D-01, 6.8D-14, -1.5D-02, r^2= 4.9D-01 + MO Center= -1.4D-01, 7.1D-14, -1.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475802 1 O s 6 0.427763 1 O s 1 -0.211515 1 O s 16 0.185045 2 H s Vector 3 Occ=2.000000D+00 E=-7.440549D-01 - MO Center= 1.5D-01, -3.6D-14, -4.2D-02, r^2= 7.7D-01 + MO Center= 1.5D-01, -4.5D-14, -4.2D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496812 1 O px 7 0.281231 1 O px @@ -99769,20 +100649,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.157306 1 O s Vector 4 Occ=2.000000D+00 E=-5.080974D-01 - MO Center= 3.6D-02, -6.6D-14, 1.4D-01, r^2= 7.0D-01 + MO Center= 3.6D-02, 3.7D-14, 1.4D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.585561 1 O pz 9 0.459394 1 O pz 6 0.236823 1 O s Vector 5 Occ=2.000000D+00 E=-4.840861D-01 - MO Center= -2.2D-02, -2.6D-13, 7.8D-02, r^2= 6.1D-01 + MO Center= -2.2D-02, -3.3D-13, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636420 1 O py 8 0.515143 1 O py Vector 6 Occ=0.000000D+00 E= 1.808266D-01 - MO Center= 7.8D-01, 5.7D-14, -3.9D-01, r^2= 2.2D+00 + MO Center= 7.8D-01, -5.9D-14, -3.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.222077 1 O s 19 -1.218618 3 H s @@ -99791,7 +100671,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.161258 1 O px Vector 7 Occ=0.000000D+00 E= 3.098897D-01 - MO Center= -8.5D-01, 5.1D-14, -3.9D-01, r^2= 2.4D+00 + MO Center= -8.5D-01, 3.4D-14, -3.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.926191 2 H s 6 -0.969489 1 O s @@ -99799,7 +100679,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.263090 1 O px Vector 8 Occ=0.000000D+00 E= 9.292029D-01 - MO Center= 7.7D-01, -3.8D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= 7.7D-01, 1.6D-13, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.105193 3 H s 19 -1.020212 3 H s @@ -99808,7 +100688,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.159702 1 O dxz 9 0.152059 1 O pz Vector 9 Occ=0.000000D+00 E= 1.162895D+00 - MO Center= 1.3D-01, 3.6D-13, 4.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-01, 3.9D-13, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.952933 1 O pz 5 -0.845652 1 O pz @@ -99818,13 +100698,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.175328 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.178897D+00 - MO Center= -1.3D-02, 1.0D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= -1.3D-02, 2.2D-13, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034539 1 O py 4 -0.964730 1 O py Vector 11 Occ=0.000000D+00 E= 1.285155D+00 - MO Center= -1.8D-01, -2.6D-13, 5.7D-02, r^2= 1.2D+00 + MO Center= -1.8D-01, -3.8D-13, 5.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.468819 1 O s 16 -0.986190 2 H s @@ -99834,7 +100714,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.336246 3 H s 9 -0.241451 1 O pz Vector 12 Occ=0.000000D+00 E= 1.377914D+00 - MO Center= 2.3D-01, -1.2D-13, 7.9D-03, r^2= 1.3D+00 + MO Center= 2.3D-01, -1.5D-13, 7.9D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.001880 1 O s 7 1.252073 1 O px @@ -99844,7 +100724,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.395266 1 O dxx 18 -0.332069 3 H s Vector 13 Occ=0.000000D+00 E= 1.480062D+00 - MO Center= -6.5D-01, -6.0D-14, -9.9D-02, r^2= 1.1D+00 + MO Center= -6.5D-01, -7.3D-14, -9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.434596 1 O s 17 -1.589231 2 H s @@ -99854,13 +100734,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.298259 1 O pz 5 0.204487 1 O pz Vector 14 Occ=0.000000D+00 E= 2.013801D+00 - MO Center= -7.7D-03, 2.7D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= -7.7D-03, 1.1D-14, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.724604 1 O dxy 14 0.157892 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.094798D+00 - MO Center= -1.1D-02, 7.7D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.1D-02, 2.7D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.957119 1 O dzz 13 -0.731186 1 O dyy @@ -99873,9 +100753,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.959887071202 0.000000000000 0.879546415164 - 0.000000000000 6.754682227505 0.000000000000 - 0.879546415164 0.000000000000 5.794795156303 + 0.959887071087 0.000000000000 0.879546415117 + 0.000000000000 6.754682226158 0.000000000000 + 0.879546415117 0.000000000000 5.794795155071 Mulliken analysis of the total density -------------------------------------- @@ -99891,17 +100771,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.181563 0.000000 0.217748 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.638086 0.000000 0.328608 2 2 0 0 -1.993779 0.000000 5.743779 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.374424 0.000000 -0.834619 2 0 2 0 -5.379613 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.997630 0.000000 0.874293 NWChem Property Module @@ -99919,7 +100799,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6634146701 A.U. DMX 0.1815634340 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6380860005 DMZEFC 0.0000000000 + DMZ -0.6380860004 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6634146701 A.U. @@ -99946,8 +100826,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -99961,7 +100841,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 56.5s + Forming initial guess at 108.9s Loading old vectors from job with title : @@ -99969,7 +100849,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 56.5s + Starting SCF solution at 108.9s @@ -99984,84 +100864,84 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9323221684 1.01D-01 3.44D-02 53.0 - 2 -75.9329980456 8.35D-03 4.23D-03 53.0 - 3 -75.9330098977 4.70D-05 2.18D-05 53.1 - 4 -75.9330098979 3.50D-08 1.55D-08 53.1 + 1 -75.9323221683 1.01D-01 3.44D-02 108.0 + 2 -75.9329980456 8.35D-03 4.23D-03 108.1 + 3 -75.9330098977 4.70D-05 2.18D-05 108.2 + 4 -75.9330098978 3.50D-08 1.55D-08 108.3 Final RHF results ------------------ - Total SCF energy = -75.933009897876 - One-electron energy = -123.053191712161 - Two-electron energy = 37.955773347309 - Nuclear repulsion energy = 9.164408466975 + Total SCF energy = -75.933009897848 + One-electron energy = -123.053191713887 + Two-electron energy = 37.955773348068 + Nuclear repulsion energy = 9.164408467971 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5318 - 2 -1.3243 - 3 -0.7405 - 4 -0.4957 - 5 -0.4786 - 6 0.1730 - 7 0.3091 - 8 0.9055 - 9 1.1732 - 10 1.1824 - 11 1.2896 - 12 1.3989 - 13 1.4750 - 14 2.0154 - 15 2.1066 + 1 -20.5318 + 2 -1.3243 + 3 -0.7405 + 4 -0.4957 + 5 -0.4786 + 6 0.1730 + 7 0.3091 + 8 0.9055 + 9 1.1732 + 10 1.1824 + 11 1.2896 + 12 1.3989 + 13 1.4750 + 14 2.0154 + 15 2.1066 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.324257D+00 - MO Center= -1.4D-01, 7.0D-14, -3.2D-03, r^2= 5.0D-01 + MO Center= -1.4D-01, 7.6D-14, -3.2D-03, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475810 1 O s 6 0.434602 1 O s 1 -0.211842 1 O s 16 0.179622 2 H s Vector 3 Occ=2.000000D+00 E=-7.404746D-01 - MO Center= 1.5D-01, -3.7D-14, -3.6D-02, r^2= 7.9D-01 + MO Center= 1.5D-01, -4.3D-14, -3.6D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493982 1 O px 7 0.284015 1 O px 16 -0.251429 2 H s 18 0.217976 3 H s Vector 4 Occ=2.000000D+00 E=-4.956799D-01 - MO Center= 3.0D-02, -6.9D-14, 1.4D-01, r^2= 6.9D-01 + MO Center= 3.0D-02, 3.2D-14, 1.4D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.592672 1 O pz 9 0.472182 1 O pz 6 0.217351 1 O s Vector 5 Occ=2.000000D+00 E=-4.786468D-01 - MO Center= -2.2D-02, -2.6D-13, 7.5D-02, r^2= 6.1D-01 + MO Center= -2.2D-02, -3.5D-13, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634847 1 O py 8 0.516909 1 O py Vector 6 Occ=0.000000D+00 E= 1.730037D-01 - MO Center= 8.1D-01, 5.2D-14, -3.4D-01, r^2= 2.2D+00 + MO Center= 8.1D-01, -5.3D-14, -3.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.205273 1 O s 19 -1.201403 3 H s 17 -0.550568 2 H s 9 -0.308389 1 O pz 7 0.275803 1 O px 5 -0.166710 1 O pz - 18 -0.158178 3 H s 3 0.157881 1 O px + 3 0.157881 1 O px 18 -0.158178 3 H s Vector 7 Occ=0.000000D+00 E= 3.090577D-01 - MO Center= -8.8D-01, 5.1D-14, -3.2D-01, r^2= 2.5D+00 + MO Center= -8.8D-01, 3.3D-14, -3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.900230 2 H s 6 -0.948619 1 O s @@ -100069,7 +100949,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.263066 1 O px Vector 8 Occ=0.000000D+00 E= 9.054989D-01 - MO Center= 7.5D-01, -3.4D-14, -3.6D-01, r^2= 1.3D+00 + MO Center= 7.5D-01, 1.8D-13, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.071375 3 H s 19 -1.015834 3 H s @@ -100077,7 +100957,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.176593 1 O dxx 3 -0.155403 1 O px Vector 9 Occ=0.000000D+00 E= 1.173155D+00 - MO Center= 9.3D-02, 5.7D-13, 3.9D-01, r^2= 1.1D+00 + MO Center= 9.3D-02, 5.5D-13, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.960384 1 O pz 5 -0.884124 1 O pz @@ -100087,13 +100967,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.161666 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.182449D+00 - MO Center= -1.3D-02, -9.4D-14, 8.6D-02, r^2= 1.1D+00 + MO Center= -1.3D-02, 1.3D-13, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033697 1 O py 4 -0.965787 1 O py Vector 11 Occ=0.000000D+00 E= 1.289575D+00 - MO Center= 1.8D-03, -3.3D-13, -7.2D-02, r^2= 1.3D+00 + MO Center= 1.8D-03, -5.1D-13, -7.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.694021 1 O s 2 -0.992575 1 O s @@ -100103,7 +100983,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.334209 3 H s 9 -0.325637 1 O pz Vector 12 Occ=0.000000D+00 E= 1.398867D+00 - MO Center= 7.2D-02, -8.1D-14, 7.0D-02, r^2= 1.3D+00 + MO Center= 7.2D-02, -1.2D-13, 7.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.806051 1 O s 7 1.190135 1 O px @@ -100113,7 +100993,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.398136 1 O pz 17 -0.317536 2 H s Vector 13 Occ=0.000000D+00 E= 1.475042D+00 - MO Center= -6.0D-01, -4.7D-14, 7.4D-03, r^2= 1.2D+00 + MO Center= -6.0D-01, -6.1D-14, 7.4D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.248606 1 O s 17 -1.557934 2 H s @@ -100123,13 +101003,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.193724 2 H s 9 -0.191122 1 O pz Vector 14 Occ=0.000000D+00 E= 2.015436D+00 - MO Center= -8.3D-03, 2.6D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= -8.3D-03, 7.1D-15, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.728867 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106605D+00 - MO Center= -1.1D-02, 8.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.1D-02, 3.2D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.935086 1 O dzz 13 -0.770323 1 O dyy @@ -100141,9 +101021,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.761305908345 0.000000000000 0.861891876458 - 0.000000000000 6.945447558672 0.000000000000 - 0.861891876458 0.000000000000 6.184141650327 + 0.761305907937 0.000000000000 0.861891876365 + 0.000000000000 6.945447557309 0.000000000000 + 0.861891876365 0.000000000000 6.184141649371 Mulliken analysis of the total density -------------------------------------- @@ -100159,17 +101039,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.202613 0.000000 0.217748 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.579770 0.000000 0.401632 2 2 0 0 -1.749500 0.000000 6.130102 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.387974 0.000000 -0.819122 2 0 2 0 -5.402745 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.108197 0.000000 0.702130 NWChem Property Module @@ -100184,19 +101064,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6141540984 A.U. - DMX 0.2026130707 DMXEFC 0.0000000000 + Dipole moment 0.6141540983 A.U. + DMX 0.2026130708 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5797699545 DMZEFC 0.0000000000 + DMZ -0.5797699544 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6141540984 A.U. + Total dipole 0.6141540983 A.U. - Dipole moment 1.5610358095 Debye(s) - DMX 0.5149949495 DMXEFC 0.0000000000 + Dipole moment 1.5610358093 Debye(s) + DMX 0.5149949496 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4736393726 DMZEFC 0.0000000000 + DMZ -1.4736393724 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5610358095 DEBYE(S) + Total dipole 1.5610358093 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -100214,8 +101094,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -100229,7 +101109,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 56.6s + Forming initial guess at 109.2s Loading old vectors from job with title : @@ -100237,7 +101117,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 56.6s + Starting SCF solution at 109.2s @@ -100252,84 +101132,84 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9270597986 1.03D-01 3.55D-02 53.1 - 2 -75.9278052731 9.26D-03 5.36D-03 53.2 - 3 -75.9278231453 6.28D-05 2.72D-05 53.2 - 4 -75.9278231456 4.27D-08 1.75D-08 53.3 + 1 -75.9270597986 1.03D-01 3.55D-02 108.3 + 2 -75.9278052731 9.26D-03 5.36D-03 108.4 + 3 -75.9278231453 6.28D-05 2.72D-05 108.5 + 4 -75.9278231456 4.27D-08 1.75D-08 108.6 Final RHF results ------------------ - Total SCF energy = -75.927823145602 - One-electron energy = -122.818071674969 - Two-electron energy = 37.880806036336 - Nuclear repulsion energy = 9.009442493031 + Total SCF energy = -75.927823145582 + One-electron energy = -122.818071676989 + Two-electron energy = 37.880806037210 + Nuclear repulsion energy = 9.009442494196 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5275 - 2 -1.3106 - 3 -0.7337 - 4 -0.4838 - 5 -0.4726 - 6 0.1635 - 7 0.3080 - 8 0.8837 - 9 1.1816 - 10 1.1864 - 11 1.2847 - 12 1.4155 - 13 1.4873 - 14 2.0188 - 15 2.1170 + 1 -20.5275 + 2 -1.3106 + 3 -0.7337 + 4 -0.4838 + 5 -0.4726 + 6 0.1635 + 7 0.3080 + 8 0.8837 + 9 1.1816 + 10 1.1864 + 11 1.2847 + 12 1.4155 + 13 1.4873 + 14 2.0188 + 15 2.1170 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.310605D+00 - MO Center= -1.4D-01, 7.3D-14, 8.0D-03, r^2= 5.0D-01 + MO Center= -1.4D-01, 8.2D-14, 8.0D-03, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475649 1 O s 6 0.441843 1 O s 1 -0.212115 1 O s 16 0.173483 2 H s Vector 3 Occ=2.000000D+00 E=-7.336959D-01 - MO Center= 1.5D-01, -3.7D-14, -2.8D-02, r^2= 8.1D-01 + MO Center= 1.5D-01, -4.1D-14, -2.8D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490247 1 O px 7 0.288212 1 O px 16 -0.249790 2 H s 18 0.218920 3 H s Vector 4 Occ=2.000000D+00 E=-4.838369D-01 - MO Center= 2.3D-02, -7.1D-14, 1.3D-01, r^2= 6.8D-01 + MO Center= 2.3D-02, 2.6D-14, 1.3D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.599145 1 O pz 9 0.484189 1 O pz 6 0.195283 1 O s Vector 5 Occ=2.000000D+00 E=-4.726287D-01 - MO Center= -2.2D-02, -2.7D-13, 7.2D-02, r^2= 6.1D-01 + MO Center= -2.2D-02, -3.7D-13, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633188 1 O py 8 0.518759 1 O py Vector 6 Occ=0.000000D+00 E= 1.635336D-01 - MO Center= 8.2D-01, 4.6D-14, -3.0D-01, r^2= 2.2D+00 + MO Center= 8.2D-01, -4.7D-14, -3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.185579 1 O s 19 -1.177190 3 H s 17 -0.539240 2 H s 9 -0.274803 1 O pz 7 0.268255 1 O px 18 -0.171040 3 H s - 5 -0.154402 1 O pz 3 0.153880 1 O px + 3 0.153880 1 O px 5 -0.154402 1 O pz Vector 7 Occ=0.000000D+00 E= 3.080166D-01 - MO Center= -9.0D-01, 5.2D-14, -2.6D-01, r^2= 2.5D+00 + MO Center= -9.0D-01, 3.3D-14, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.867390 2 H s 6 -0.918411 1 O s @@ -100337,7 +101217,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.264877 1 O px Vector 8 Occ=0.000000D+00 E= 8.836605D-01 - MO Center= 7.4D-01, -3.0D-14, -3.2D-01, r^2= 1.3D+00 + MO Center= 7.4D-01, 2.0D-13, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.044401 3 H s 19 -1.017848 3 H s @@ -100345,7 +101225,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.184835 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.181576D+00 - MO Center= 6.1D-02, 9.2D-13, 3.6D-01, r^2= 1.1D+00 + MO Center= 6.1D-02, 7.4D-13, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.969865 1 O pz 5 -0.909681 1 O pz @@ -100354,13 +101234,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.158213 1 O dzz 10 -0.151237 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.186404D+00 - MO Center= -1.3D-02, -4.1D-13, 8.1D-02, r^2= 1.1D+00 + MO Center= -1.3D-02, 7.9D-14, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032807 1 O py 4 -0.966898 1 O py Vector 11 Occ=0.000000D+00 E= 1.284669D+00 - MO Center= 1.2D-01, -3.8D-13, -1.2D-01, r^2= 1.4D+00 + MO Center= 1.2D-01, -6.5D-13, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.702557 1 O s 2 -1.044660 1 O s @@ -100370,7 +101250,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.323523 2 H s 13 -0.287617 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.415484D+00 - MO Center= -2.6D-01, -1.2D-13, -5.3D-02, r^2= 1.4D+00 + MO Center= -2.6D-01, -1.7D-13, -5.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.316979 1 O s 2 -1.155772 1 O s @@ -100380,7 +101260,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.384152 1 O pz 13 -0.378793 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.487275D+00 - MO Center= -3.2D-01, -1.6D-16, 2.2D-01, r^2= 1.3D+00 + MO Center= -3.2D-01, -1.8D-15, 2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.896659 1 O px 6 -1.563025 1 O s @@ -100390,13 +101270,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.230919 2 H s 13 0.181428 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.018832D+00 - MO Center= -8.7D-03, 2.7D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= -8.7D-03, 3.6D-15, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731058 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.117015D+00 - MO Center= -1.2D-02, 8.9D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -1.2D-02, 3.6D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.915122 1 O dzz 13 -0.799379 1 O dyy @@ -100409,9 +101289,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.587329880933 0.000000000000 0.844237337615 - 0.000000000000 7.173711751071 0.000000000000 - 0.844237337615 0.000000000000 6.586381870138 + 0.587329880591 0.000000000000 0.844237337507 + 0.000000000000 7.173711749371 0.000000000000 + 0.844237337507 0.000000000000 6.586381868780 Mulliken analysis of the total density -------------------------------------- @@ -100427,17 +101307,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.224482 0.000000 0.217748 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.517242 0.000000 0.474656 2 2 0 0 -1.494677 0.000000 6.529219 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.400966 0.000000 -0.803624 2 0 2 0 -5.430350 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.211460 0.000000 0.553026 NWChem Property Module @@ -100452,19 +101332,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5638540384 A.U. + Dipole moment 0.5638540383 A.U. DMX 0.2244820163 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5172419173 DMZEFC 0.0000000000 + DMZ -0.5172419172 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5638540384 A.U. + Total dipole 0.5638540383 A.U. - Dipole moment 1.4331848433 Debye(s) - DMX 0.5705806847 DMXEFC 0.0000000000 + Dipole moment 1.4331848431 Debye(s) + DMX 0.5705806849 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3147077536 DMZEFC 0.0000000000 + DMZ -1.3147077533 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4331848433 DEBYE(S) + Total dipole 1.4331848431 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -100482,8 +101362,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -100497,7 +101377,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 56.8s + Forming initial guess at 109.5s Loading old vectors from job with title : @@ -100505,7 +101385,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 56.8s + Starting SCF solution at 109.5s @@ -100520,75 +101400,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9207224934 1.06D-01 4.08D-02 53.3 - 2 -75.9215428859 1.02D-02 6.51D-03 53.3 - 3 -75.9215690418 7.85D-05 3.15D-05 53.4 - 4 -75.9215690424 6.12D-08 2.78D-08 53.4 + 1 -75.9207224934 1.06D-01 4.08D-02 108.6 + 2 -75.9215428859 1.02D-02 6.51D-03 108.7 + 3 -75.9215690418 7.85D-05 3.15D-05 108.8 + 4 -75.9215690424 6.12D-08 2.78D-08 108.9 Final RHF results ------------------ - Total SCF energy = -75.921569042386 - One-electron energy = -122.551461345648 - Two-electron energy = 37.793846629633 - Nuclear repulsion energy = 8.836045673629 + Total SCF energy = -75.921569042381 + One-electron energy = -122.551461347946 + Two-electron energy = 37.793846630613 + Nuclear repulsion energy = 8.836045674952 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5231 - 2 -1.2959 - 3 -0.7240 - 4 -0.4727 - 5 -0.4661 - 6 0.1527 - 7 0.3067 - 8 0.8650 - 9 1.1887 - 10 1.1907 - 11 1.2747 - 12 1.4077 - 13 1.5287 - 14 2.0240 - 15 2.1264 + 1 -20.5231 + 2 -1.2959 + 3 -0.7240 + 4 -0.4727 + 5 -0.4661 + 6 0.1527 + 7 0.3067 + 8 0.8650 + 9 1.1887 + 10 1.1907 + 11 1.2747 + 12 1.4077 + 13 1.5287 + 14 2.0240 + 15 2.1264 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.295944D+00 - MO Center= -1.3D-01, 7.5D-14, 1.8D-02, r^2= 5.1D-01 + MO Center= -1.3D-01, 9.0D-14, 1.8D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475319 1 O s 6 0.449375 1 O s 1 -0.212354 1 O s 16 0.166872 2 H s Vector 3 Occ=2.000000D+00 E=-7.239682D-01 - MO Center= 1.4D-01, -3.7D-14, -1.9D-02, r^2= 8.4D-01 + MO Center= 1.4D-01, -4.0D-14, -1.9D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.485616 1 O px 7 0.293566 1 O px 16 -0.247661 2 H s 18 0.219129 3 H s Vector 4 Occ=2.000000D+00 E=-4.727486D-01 - MO Center= 1.5D-02, -7.0D-14, 1.2D-01, r^2= 6.7D-01 + MO Center= 1.5D-02, 1.6D-14, 1.2D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.605070 1 O pz 9 0.495183 1 O pz 6 0.170598 1 O s Vector 5 Occ=2.000000D+00 E=-4.661034D-01 - MO Center= -2.1D-02, -2.7D-13, 6.9D-02, r^2= 6.1D-01 + MO Center= -2.1D-02, -4.1D-13, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631489 1 O py 8 0.520640 1 O py Vector 6 Occ=0.000000D+00 E= 1.526839D-01 - MO Center= 8.3D-01, 4.1D-14, -2.5D-01, r^2= 2.2D+00 + MO Center= 8.3D-01, -4.1D-14, -2.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.163213 1 O s 19 -1.147343 3 H s @@ -100596,7 +101476,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.239025 1 O pz 18 -0.184169 3 H s Vector 7 Occ=0.000000D+00 E= 3.066927D-01 - MO Center= -9.0D-01, 5.1D-14, -2.0D-01, r^2= 2.6D+00 + MO Center= -9.0D-01, 3.2D-14, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.827881 2 H s 6 -0.879757 1 O s @@ -100604,15 +101484,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.268520 1 O px Vector 8 Occ=0.000000D+00 E= 8.650446D-01 - MO Center= 7.4D-01, -2.5D-14, -2.8D-01, r^2= 1.4D+00 + MO Center= 7.4D-01, 2.3D-13, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.024520 3 H s 18 -1.023918 3 H s + 18 -1.023918 3 H s 19 1.024520 3 H s 16 -0.514781 2 H s 7 -0.345664 1 O px 10 -0.190388 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.188662D+00 - MO Center= 3.7D-02, 1.5D-12, 3.3D-01, r^2= 1.1D+00 + MO Center= 3.7D-02, 1.1D-12, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.980936 1 O pz 5 -0.927835 1 O pz @@ -100620,23 +101500,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.192328 1 O px Vector 10 Occ=0.000000D+00 E= 1.190734D+00 - MO Center= -1.3D-02, -9.7D-13, 7.7D-02, r^2= 1.1D+00 + MO Center= -1.3D-02, -1.0D-14, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031893 1 O py 4 -0.968031 1 O py Vector 11 Occ=0.000000D+00 E= 1.274735D+00 - MO Center= 1.7D-01, -4.2D-13, -1.2D-01, r^2= 1.4D+00 + MO Center= 1.7D-01, -8.3D-13, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.603099 1 O s 2 -1.035865 1 O s 19 -0.790959 3 H s 16 -0.689547 2 H s 3 -0.560014 1 O px 10 -0.488822 1 O dxx 18 0.336517 3 H s 13 -0.293929 1 O dyy - 15 -0.288037 1 O dzz 9 -0.287387 1 O pz + 9 -0.287387 1 O pz 15 -0.288037 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.407712D+00 - MO Center= -4.8D-01, -1.7D-13, -9.8D-02, r^2= 1.3D+00 + MO Center= -4.8D-01, -2.5D-13, -9.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.634232 1 O s 2 -1.263250 1 O s @@ -100646,7 +101526,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.314017 1 O dxx 9 -0.307567 1 O pz Vector 13 Occ=0.000000D+00 E= 1.528741D+00 - MO Center= -1.0D-01, 2.7D-14, 3.0D-01, r^2= 1.3D+00 + MO Center= -1.0D-01, 3.2D-14, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.986972 1 O px 17 1.000044 2 H s @@ -100656,13 +101536,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.273856 1 O s Vector 14 Occ=0.000000D+00 E= 2.023999D+00 - MO Center= -9.1D-03, 2.8D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -9.1D-03, 4.2D-16, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731869 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.126440D+00 - MO Center= -1.2D-02, 9.3D-14, 9.0D-02, r^2= 6.1D-01 + MO Center= -1.2D-02, 3.9D-14, 9.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.897929 1 O dzz 13 -0.820242 1 O dyy @@ -100675,9 +101555,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.437958988966 0.000000000000 0.826582798636 - 0.000000000000 7.439474804702 0.000000000000 - 0.826582798636 0.000000000000 7.001515815737 + 0.437958988686 0.000000000000 0.826582798512 + 0.000000000000 7.439474802639 0.000000000000 + 0.826582798512 0.000000000000 7.001515813953 Mulliken analysis of the total density -------------------------------------- @@ -100693,17 +101573,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.246616 0.000000 0.217748 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.450214 0.000000 0.547680 2 2 0 0 -1.228909 0.000000 6.941130 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.412751 0.000000 -0.788127 2 0 2 0 -5.461738 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.306514 0.000000 0.426980 NWChem Property Module @@ -100718,19 +101598,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5133347467 A.U. - DMX 0.2466163909 DMXEFC 0.0000000000 + Dipole moment 0.5133347466 A.U. + DMX 0.2466163910 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4502143022 DMZEFC 0.0000000000 + DMZ -0.4502143020 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5133347467 A.U. + Total dipole 0.5133347466 A.U. - Dipole moment 1.3047766414 Debye(s) - DMX 0.6268410786 DMXEFC 0.0000000000 + Dipole moment 1.3047766413 Debye(s) + DMX 0.6268410787 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1443392619 DMZEFC 0.0000000000 + DMZ -1.1443392616 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3047766414 DEBYE(S) + Total dipole 1.3047766413 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -100748,8 +101628,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -100763,7 +101643,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 57.0s + Forming initial guess at 109.8s Loading old vectors from job with title : @@ -100771,7 +101651,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 57.0s + Starting SCF solution at 109.8s @@ -100786,57 +101666,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7870456025 1.30D+00 6.29D-01 53.4 - 2 -75.9072880773 4.62D-01 1.77D-01 53.5 - 3 -75.9215105104 1.77D-01 5.92D-02 53.5 - 4 -75.9241665535 7.45D-03 3.15D-03 53.5 - 5 -75.9241726166 4.29D-05 2.00D-05 53.5 - 6 -75.9241726168 7.68D-08 4.02D-08 53.6 + 1 -75.7870456024 1.30D+00 6.29D-01 108.9 + 2 -75.9072880773 4.62D-01 1.77D-01 109.0 + 3 -75.9215105104 1.77D-01 5.92D-02 109.0 + 4 -75.9241665535 7.45D-03 3.15D-03 109.0 + 5 -75.9241726166 4.29D-05 2.00D-05 109.1 + 6 -75.9241726168 7.68D-08 4.02D-08 109.3 Final RHF results ------------------ - Total SCF energy = -75.924172616827 - One-electron energy = -121.828088692272 - Two-electron energy = 37.236147583053 - Nuclear repulsion energy = 8.667768492392 + Total SCF energy = -75.924172616832 + One-electron energy = -121.828088690109 + Two-electron energy = 37.236147582106 + Nuclear repulsion energy = 8.667768491172 - Time for solution = 0.2s + Time for solution = 0.4s Final eigenvalues ----------------- 1 - 1 -20.5938 - 2 -1.3502 - 3 -0.6562 - 4 -0.5682 - 5 -0.5096 - 6 0.1519 - 7 0.2814 - 8 0.9164 - 9 1.0808 - 10 1.1189 - 11 1.1568 - 12 1.3300 - 13 1.4459 - 14 2.0330 - 15 2.0588 + 1 -20.5938 + 2 -1.3502 + 3 -0.6562 + 4 -0.5682 + 5 -0.5096 + 6 0.1519 + 7 0.2814 + 8 0.9164 + 9 1.0808 + 10 1.1189 + 11 1.1568 + 12 1.3300 + 13 1.4459 + 14 2.0330 + 15 2.0588 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.350191D+00 - MO Center= -4.0D-02, 3.9D-14, -9.8D-02, r^2= 5.0D-01 + MO Center= -4.0D-02, 5.2D-14, -9.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465870 1 O s 6 0.441724 1 O s 1 -0.205638 1 O s 16 0.162579 2 H s Vector 3 Occ=2.000000D+00 E=-6.561926D-01 - MO Center= -4.8D-03, -8.4D-14, 8.8D-02, r^2= 7.8D-01 + MO Center= -4.8D-03, 2.3D-14, 8.8D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.465486 1 O pz 6 0.406403 1 O s @@ -100844,20 +101724,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.213909 1 O s Vector 4 Occ=2.000000D+00 E=-5.681515D-01 - MO Center= 1.1D-01, -4.4D-14, -1.2D-01, r^2= 8.6D-01 + MO Center= 1.1D-01, -4.0D-15, -1.2D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.522237 1 O px 7 0.360180 1 O px 19 0.258738 3 H s 18 0.237641 3 H s Vector 5 Occ=2.000000D+00 E=-5.095990D-01 - MO Center= -1.3D-02, -1.6D-13, 1.3D-01, r^2= 5.9D-01 + MO Center= -1.3D-02, -3.4D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647875 1 O py 8 0.502334 1 O py Vector 6 Occ=0.000000D+00 E= 1.519494D-01 - MO Center= 3.5D-01, 7.8D-14, -8.4D-01, r^2= 1.8D+00 + MO Center= 3.5D-01, -9.7D-14, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.033052 3 H s 6 -0.921314 1 O s @@ -100866,7 +101746,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.156370 1 O px Vector 7 Occ=0.000000D+00 E= 2.813875D-01 - MO Center= -3.8D-01, 2.5D-14, -8.2D-01, r^2= 2.1D+00 + MO Center= -3.8D-01, 1.5D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.925186 2 H s 19 -1.130780 3 H s @@ -100874,7 +101754,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.299471 1 O px 9 0.275658 1 O pz Vector 8 Occ=0.000000D+00 E= 9.163576D-01 - MO Center= 6.0D-01, -1.4D-14, -7.0D-01, r^2= 1.3D+00 + MO Center= 6.0D-01, 1.9D-14, -7.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.316832 3 H s 18 -1.113812 3 H s @@ -100884,7 +101764,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.193362 1 O pz Vector 9 Occ=0.000000D+00 E= 1.080780D+00 - MO Center= -2.1D-02, 1.8D-13, 1.9D-02, r^2= 1.6D+00 + MO Center= -2.1D-02, 1.9D-13, 1.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.590958 1 O s 16 0.926939 2 H s @@ -100894,7 +101774,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.180146 1 O dzz 19 -0.155709 3 H s Vector 10 Occ=0.000000D+00 E= 1.118863D+00 - MO Center= -2.5D-01, 4.6D-13, 2.5D-01, r^2= 1.1D+00 + MO Center= -2.5D-01, 2.0D-12, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.575470 1 O s 5 -0.721267 1 O pz @@ -100904,13 +101784,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.205249 1 O px 13 -0.200069 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.156813D+00 - MO Center= -1.1D-02, -4.9D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, -1.9D-12, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040198 1 O py 4 -0.957220 1 O py Vector 12 Occ=0.000000D+00 E= 1.329985D+00 - MO Center= -5.7D-02, -8.1D-15, 7.5D-02, r^2= 1.3D+00 + MO Center= -5.7D-02, 8.1D-15, 7.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.294793 1 O px 17 1.028752 2 H s @@ -100918,7 +101798,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.312263 2 H s 6 -0.231272 1 O s Vector 13 Occ=0.000000D+00 E= 1.445930D+00 - MO Center= -6.3D-02, -1.4D-13, -1.2D-01, r^2= 1.3D+00 + MO Center= -6.3D-02, -8.8D-14, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.651498 1 O s 9 -1.482986 1 O pz @@ -100928,13 +101808,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.280351 1 O dxx 7 -0.167651 1 O px Vector 14 Occ=0.000000D+00 E= 2.032971D+00 - MO Center= -7.6D-03, 9.1D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -7.6D-03, 9.8D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.713446 1 O dyz 11 0.241678 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.058787D+00 - MO Center= -9.0D-03, 1.9D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -9.0D-03, 1.2D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.001667 1 O dxx 13 -0.583119 1 O dyy @@ -100943,13 +101823,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.239869276119 0.000000000000 0.848867337954 - 0.000000000000 7.325001593306 0.000000000000 - 0.848867337954 0.000000000000 2.085132317186 + 5.239869277171 0.000000000000 0.848867338181 + 0.000000000000 7.325001595337 0.000000000000 + 0.848867338181 0.000000000000 2.085132318167 Mulliken analysis of the total density -------------------------------------- @@ -100965,7 +101845,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.021279 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 @@ -100975,7 +101855,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.219039 0.000000 -0.793789 2 0 2 0 -5.495482 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.351803 0.000000 4.716842 NWChem Property Module @@ -100988,7 +101868,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1275940276 A.U. DMX 0.0212786757 DMXEFC 0.0000000000 @@ -100998,7 +101878,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 1.1275940276 A.U. Dipole moment 2.8660798003 Debye(s) - DMX 0.0540854077 DMXEFC 0.0000000000 + DMX 0.0540854076 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.8655694356 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -101020,8 +101900,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -101035,7 +101915,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 57.1s + Forming initial guess at 110.1s Loading old vectors from job with title : @@ -101043,7 +101923,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 57.1s + Starting SCF solution at 110.1s @@ -101058,55 +101938,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9370355492 1.28D-01 5.18D-02 53.6 - 2 -75.9385760326 1.23D-02 6.94D-03 53.6 - 3 -75.9386025338 6.50D-05 4.72D-05 53.7 - 4 -75.9386025344 5.53D-08 1.97D-08 53.7 + 1 -75.9370355492 1.28D-01 5.18D-02 109.3 + 2 -75.9385760326 1.23D-02 6.94D-03 109.4 + 3 -75.9386025338 6.50D-05 4.72D-05 109.4 + 4 -75.9386025344 5.53D-08 1.97D-08 109.6 Final RHF results ------------------ Total SCF energy = -75.938602534368 - One-electron energy = -122.147066775595 - Two-electron energy = 37.384876180612 - Nuclear repulsion energy = 8.823588060615 + One-electron energy = -122.147066773527 + Two-electron energy = 37.384876179703 + Nuclear repulsion energy = 8.823588059456 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5885 - 2 -1.3561 - 3 -0.6526 - 4 -0.5822 - 5 -0.5092 - 6 0.1611 - 7 0.2872 - 8 0.9165 - 9 1.0980 - 10 1.1507 - 11 1.1580 - 12 1.3451 - 13 1.4651 - 14 2.0328 - 15 2.0428 + 1 -20.5885 + 2 -1.3561 + 3 -0.6526 + 4 -0.5822 + 5 -0.5092 + 6 0.1611 + 7 0.2872 + 8 0.9165 + 9 1.0980 + 10 1.1507 + 11 1.1580 + 12 1.3451 + 13 1.4651 + 14 2.0328 + 15 2.0428 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.356108D+00 - MO Center= -4.7D-02, 3.8D-14, -9.8D-02, r^2= 4.9D-01 + MO Center= -4.7D-02, 5.4D-14, -9.8D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466361 1 O s 6 0.436677 1 O s 1 -0.205799 1 O s 16 0.165471 2 H s Vector 3 Occ=2.000000D+00 E=-6.526343D-01 - MO Center= -1.4D-02, -8.0D-14, 1.2D-01, r^2= 7.3D-01 + MO Center= -1.4D-02, 1.6D-14, 1.2D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.466880 1 O pz 6 0.391765 1 O s @@ -101114,20 +101994,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.206095 1 O px 2 0.201862 1 O s Vector 4 Occ=2.000000D+00 E=-5.822344D-01 - MO Center= 1.2D-01, -4.5D-14, -1.2D-01, r^2= 8.7D-01 + MO Center= 1.2D-01, 3.0D-14, -1.2D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.492606 1 O px 7 0.336680 1 O px 18 0.255062 3 H s 19 0.250680 3 H s Vector 5 Occ=2.000000D+00 E=-5.091822D-01 - MO Center= -1.4D-02, -1.7D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.4D-02, -3.7D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646747 1 O py 8 0.503522 1 O py Vector 6 Occ=0.000000D+00 E= 1.610771D-01 - MO Center= 3.7D-01, 7.9D-14, -8.4D-01, r^2= 1.9D+00 + MO Center= 3.7D-01, -1.1D-13, -8.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.059632 3 H s 6 -0.987027 1 O s @@ -101136,7 +102016,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.156604 1 O px Vector 7 Occ=0.000000D+00 E= 2.872232D-01 - MO Center= -4.0D-01, 2.6D-14, -8.0D-01, r^2= 2.1D+00 + MO Center= -4.0D-01, 2.0D-14, -8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.908353 2 H s 19 -1.089308 3 H s @@ -101144,7 +102024,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.304297 1 O px 9 0.261930 1 O pz Vector 8 Occ=0.000000D+00 E= 9.165082D-01 - MO Center= 5.5D-01, -8.2D-15, -6.1D-01, r^2= 1.4D+00 + MO Center= 5.5D-01, 1.1D-14, -6.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.244457 3 H s 18 -1.067547 3 H s @@ -101154,7 +102034,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.222398 1 O pz 7 0.173826 1 O px Vector 9 Occ=0.000000D+00 E= 1.097984D+00 - MO Center= 1.3D-01, 4.7D-13, 3.9D-01, r^2= 1.6D+00 + MO Center= 1.3D-01, 7.9D-13, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.103548 1 O s 2 -1.128931 1 O s @@ -101164,7 +102044,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.324937 1 O dzz 5 -0.307616 1 O pz Vector 10 Occ=0.000000D+00 E= 1.150701D+00 - MO Center= -3.2D-01, 2.6D-14, -9.3D-02, r^2= 9.6D-01 + MO Center= -3.2D-01, 5.6D-12, -9.3D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.909065 2 H s 5 0.719802 1 O pz @@ -101174,13 +102054,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.177226 1 O s 9 -0.173257 1 O pz Vector 11 Occ=0.000000D+00 E= 1.157969D+00 - MO Center= -1.1D-02, -3.4D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, -6.1D-12, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039646 1 O py 4 -0.957972 1 O py Vector 12 Occ=0.000000D+00 E= 1.345140D+00 - MO Center= -1.1D-01, -1.1D-14, 2.8D-02, r^2= 1.3D+00 + MO Center= -1.1D-01, 1.4D-14, 2.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.288802 1 O px 17 1.106030 2 H s @@ -101189,7 +102069,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.180008 1 O s Vector 13 Occ=0.000000D+00 E= 1.465068D+00 - MO Center= -4.3D-02, -1.4D-13, -1.3D-01, r^2= 1.3D+00 + MO Center= -4.3D-02, -7.2D-14, -1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.811986 1 O s 9 -1.484961 1 O pz @@ -101199,13 +102079,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.313873 1 O dxx 19 -0.159027 3 H s Vector 14 Occ=0.000000D+00 E= 2.032767D+00 - MO Center= -6.0D-03, 8.7D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= -6.0D-03, 9.7D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.697409 1 O dyz 11 0.336296 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.042848D+00 - MO Center= -8.9D-03, 1.7D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= -8.9D-03, 1.2D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.011570 1 O dxx 13 -0.498961 1 O dyy @@ -101215,13 +102095,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.746026486915 0.000000000000 0.835136032380 - 0.000000000000 7.065780589685 0.000000000000 - 0.835136032380 0.000000000000 2.319754102770 + 4.746026487947 0.000000000000 0.835136032593 + 0.000000000000 7.065780591534 0.000000000000 + 0.835136032593 0.000000000000 2.319754103586 Mulliken analysis of the total density -------------------------------------- @@ -101237,17 +102117,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.023428 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.105226 0.000000 -0.474656 2 2 0 0 -4.398272 0.000000 2.298099 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.216281 0.000000 -0.781735 2 0 2 0 -5.470699 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.497396 0.000000 4.267970 NWChem Property Module @@ -101260,10 +102140,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1054746742 A.U. - DMX 0.0234277301 DMXEFC 0.0000000000 + DMX 0.0234277300 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.1052264007 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. @@ -101292,8 +102172,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -101307,7 +102187,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 57.3s + Forming initial guess at 110.4s Loading old vectors from job with title : @@ -101315,7 +102195,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 57.3s + Starting SCF solution at 110.4s @@ -101330,55 +102210,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9496204964 1.19D-01 5.75D-02 53.8 - 2 -75.9508870195 9.85D-03 5.15D-03 53.8 - 3 -75.9509026288 5.04D-05 3.37D-05 53.8 - 4 -75.9509026291 3.82D-08 1.53D-08 53.9 + 1 -75.9496204964 1.19D-01 5.75D-02 109.6 + 2 -75.9508870195 9.85D-03 5.15D-03 109.7 + 3 -75.9509026288 5.04D-05 3.37D-05 109.7 + 4 -75.9509026291 3.82D-08 1.53D-08 109.9 Final RHF results ------------------ - Total SCF energy = -75.950902629085 - One-electron energy = -122.444507132268 - Two-electron energy = 37.523712974436 - Nuclear repulsion energy = 8.969891528747 + Total SCF energy = -75.950902629081 + One-electron energy = -122.444507130343 + Two-electron energy = 37.523712973588 + Nuclear repulsion energy = 8.969891527674 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5832 - 2 -1.3609 - 3 -0.6519 - 4 -0.5940 - 5 -0.5086 - 6 0.1699 - 7 0.2929 - 8 0.9169 - 9 1.1065 - 10 1.1592 - 11 1.1856 - 12 1.3623 - 13 1.4847 - 14 2.0246 - 15 2.0334 + 1 -20.5832 + 2 -1.3609 + 3 -0.6519 + 4 -0.5940 + 5 -0.5086 + 6 0.1699 + 7 0.2929 + 8 0.9169 + 9 1.1065 + 10 1.1592 + 11 1.1856 + 12 1.3623 + 13 1.4847 + 14 2.0246 + 15 2.0334 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.360858D+00 - MO Center= -5.4D-02, 3.7D-14, -9.7D-02, r^2= 4.9D-01 + MO Center= -5.4D-02, 5.8D-14, -9.7D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467353 1 O s 6 0.431580 1 O s 1 -0.206096 1 O s 16 0.168575 2 H s Vector 3 Occ=2.000000D+00 E=-6.519419D-01 - MO Center= -1.5D-02, -7.3D-14, 1.2D-01, r^2= 6.9D-01 + MO Center= -1.5D-02, -1.8D-14, 1.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.439560 1 O pz 6 0.361958 1 O s @@ -101387,7 +102267,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.175906 1 O px 17 -0.151441 2 H s Vector 4 Occ=2.000000D+00 E=-5.939998D-01 - MO Center= 1.3D-01, -4.8D-14, -1.0D-01, r^2= 8.7D-01 + MO Center= 1.3D-01, 6.0D-14, -1.0D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.436965 1 O px 7 0.297866 1 O px @@ -101396,13 +102276,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.160583 1 O s Vector 5 Occ=2.000000D+00 E=-5.085766D-01 - MO Center= -1.4D-02, -1.7D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.4D-02, -3.7D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645726 1 O py 8 0.504609 1 O py Vector 6 Occ=0.000000D+00 E= 1.698500D-01 - MO Center= 3.8D-01, 8.1D-14, -8.3D-01, r^2= 1.9D+00 + MO Center= 3.8D-01, -1.1D-13, -8.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.085172 3 H s 6 -1.050990 1 O s @@ -101411,7 +102291,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.155271 1 O px Vector 7 Occ=0.000000D+00 E= 2.928524D-01 - MO Center= -4.2D-01, 2.6D-14, -7.7D-01, r^2= 2.2D+00 + MO Center= -4.2D-01, 2.3D-14, -7.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.897000 2 H s 19 -1.058763 3 H s @@ -101419,7 +102299,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.306895 1 O px 9 0.246182 1 O pz Vector 8 Occ=0.000000D+00 E= 9.169230D-01 - MO Center= 5.2D-01, -6.5D-15, -5.2D-01, r^2= 1.4D+00 + MO Center= 5.2D-01, 9.4D-15, -5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.163715 3 H s 18 -1.035187 3 H s @@ -101429,23 +102309,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.199295 1 O pz 2 0.195968 1 O s Vector 9 Occ=0.000000D+00 E= 1.106525D+00 - MO Center= 1.4D-01, 5.6D-13, 5.1D-01, r^2= 1.4D+00 + MO Center= 1.4D-01, 1.1D-12, 5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.133149 1 O s 2 -1.126031 1 O s 9 0.570591 1 O pz 5 -0.435973 1 O pz - 13 -0.421674 1 O dyy 16 0.380568 2 H s - 17 -0.380404 2 H s 10 -0.378807 1 O dxx + 13 -0.421674 1 O dyy 10 -0.378807 1 O dxx + 16 0.380568 2 H s 17 -0.380404 2 H s 19 -0.364422 3 H s 15 -0.360219 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.159206D+00 - MO Center= -1.1D-02, -5.2D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, -1.3D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039157 1 O py 4 -0.958647 1 O py Vector 11 Occ=0.000000D+00 E= 1.185640D+00 - MO Center= -2.4D-01, 1.2D-13, -1.7D-01, r^2= 1.0D+00 + MO Center= -2.4D-01, -6.4D-13, -1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.903758 2 H s 5 0.696931 1 O pz @@ -101455,7 +102335,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.164906 1 O dxz 15 0.155287 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.362322D+00 - MO Center= -1.9D-01, -1.5D-14, -3.1D-02, r^2= 1.3D+00 + MO Center= -1.9D-01, 1.4D-14, -3.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.265648 1 O px 17 1.193782 2 H s @@ -101465,7 +102345,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.150358 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.484670D+00 - MO Center= -1.9D-02, -1.4D-13, -1.4D-01, r^2= 1.3D+00 + MO Center= -1.9D-02, -6.9D-14, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.943194 1 O s 9 -1.468752 1 O pz @@ -101475,7 +102355,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.358932 1 O dxx 19 -0.222523 3 H s Vector 14 Occ=0.000000D+00 E= 2.024613D+00 - MO Center= -9.0D-03, -7.6D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -9.0D-03, -6.3D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.008034 1 O dxx 15 -0.559873 1 O dzz @@ -101483,7 +102363,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.158502 1 O s Vector 15 Occ=0.000000D+00 E= 2.033404D+00 - MO Center= -4.0D-03, 1.0D-13, 1.7D-01, r^2= 6.1D-01 + MO Center= -4.0D-03, 1.1D-13, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.665594 1 O dyz 11 0.469307 1 O dxy @@ -101491,13 +102371,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.276788833156 0.000000000000 0.821404726669 - 0.000000000000 6.844058447296 0.000000000000 - 0.821404726669 0.000000000000 2.567269614140 + 4.276788834166 0.000000000000 0.821404726869 + 0.000000000000 6.844058448935 0.000000000000 + 0.821404726869 0.000000000000 2.567269614769 Mulliken analysis of the total density -------------------------------------- @@ -101513,17 +102393,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.027954 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.076555 0.000000 -0.401632 2 2 0 0 -4.198087 0.000000 2.543692 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.216740 0.000000 -0.769682 2 0 2 0 -5.444904 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.646134 0.000000 3.842156 NWChem Property Module @@ -101536,7 +102416,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0769173801 A.U. DMX 0.0279539311 DMXEFC 0.0000000000 @@ -101545,12 +102425,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0769173801 A.U. - Dipole moment 2.7372716369 Debye(s) + Dipole moment 2.7372716370 Debye(s) DMX 0.0710523427 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.7363493160 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7372716369 DEBYE(S) + Total dipole 2.7372716370 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -101568,8 +102448,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -101583,7 +102463,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 57.4s + Forming initial guess at 110.8s Loading old vectors from job with title : @@ -101591,7 +102471,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 57.4s + Starting SCF solution at 110.8s @@ -101606,55 +102486,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9596993895 1.11D-01 6.02D-02 53.9 - 2 -75.9607413974 7.85D-03 3.35D-03 53.9 - 3 -75.9607504635 4.19D-05 2.31D-05 54.0 - 4 -75.9607504637 3.19D-08 1.12D-08 54.0 + 1 -75.9596993895 1.11D-01 6.02D-02 109.9 + 2 -75.9607413974 7.85D-03 3.35D-03 110.0 + 3 -75.9607504635 4.19D-05 2.31D-05 110.1 + 4 -75.9607504637 3.19D-08 1.12D-08 110.2 Final RHF results ------------------ - Total SCF energy = -75.960750463690 - One-electron energy = -122.713814813347 - Two-electron energy = 37.650214502137 - Nuclear repulsion energy = 9.102849847520 + Total SCF energy = -75.960750463700 + One-electron energy = -122.713814812057 + Two-electron energy = 37.650214501578 + Nuclear repulsion energy = 9.102849846778 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5779 - 2 -1.3643 - 3 -0.6569 - 4 -0.5999 - 5 -0.5077 - 6 0.1779 - 7 0.2979 - 8 0.9207 - 9 1.1125 - 10 1.1605 - 11 1.2129 - 12 1.3807 - 13 1.5002 - 14 2.0064 - 15 2.0346 + 1 -20.5779 + 2 -1.3643 + 3 -0.6569 + 4 -0.5999 + 5 -0.5077 + 6 0.1779 + 7 0.2979 + 8 0.9207 + 9 1.1125 + 10 1.1605 + 11 1.2129 + 12 1.3807 + 13 1.5002 + 14 2.0064 + 15 2.0346 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.364345D+00 - MO Center= -6.2D-02, 3.7D-14, -9.4D-02, r^2= 4.8D-01 + MO Center= -6.2D-02, 6.1D-14, -9.4D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468674 1 O s 6 0.426735 1 O s 1 -0.206508 1 O s 16 0.171748 2 H s Vector 3 Occ=2.000000D+00 E=-6.568504D-01 - MO Center= 4.1D-03, -6.3D-14, 7.0D-02, r^2= 7.0D-01 + MO Center= 4.1D-03, -5.1D-14, 7.0D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.392841 1 O px 5 0.367887 1 O pz @@ -101662,22 +102542,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.237961 1 O px 9 0.216866 1 O pz Vector 4 Occ=2.000000D+00 E=-5.999098D-01 - MO Center= 1.2D-01, -5.6D-14, -3.8D-02, r^2= 8.7D-01 + MO Center= 1.2D-01, 9.1D-14, -3.8D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.362837 1 O pz 3 -0.343156 1 O px 9 0.268057 1 O pz 18 -0.262015 3 H s - 7 -0.236503 1 O px 6 0.235508 1 O s + 6 0.235508 1 O s 7 -0.236503 1 O px 19 -0.213701 3 H s Vector 5 Occ=2.000000D+00 E=-5.077320D-01 - MO Center= -1.5D-02, -1.8D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.5D-02, -3.8D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644789 1 O py 8 0.505622 1 O py Vector 6 Occ=0.000000D+00 E= 1.779290D-01 - MO Center= 4.0D-01, 8.3D-14, -8.1D-01, r^2= 2.0D+00 + MO Center= 4.0D-01, -1.1D-13, -8.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.111724 1 O s 19 -1.109814 3 H s @@ -101686,7 +102566,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.152892 1 O px Vector 7 Occ=0.000000D+00 E= 2.979085D-01 - MO Center= -4.4D-01, 2.7D-14, -7.5D-01, r^2= 2.2D+00 + MO Center= -4.4D-01, 2.6D-14, -7.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.889127 2 H s 19 -1.035657 3 H s @@ -101694,7 +102574,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.307554 1 O px 9 0.228953 1 O pz Vector 8 Occ=0.000000D+00 E= 9.206886D-01 - MO Center= 5.0D-01, -6.7D-15, -4.4D-01, r^2= 1.5D+00 + MO Center= 5.0D-01, 9.9D-15, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.087880 3 H s 18 -1.018698 3 H s @@ -101704,7 +102584,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.188638 1 O pz 2 0.178754 1 O s Vector 9 Occ=0.000000D+00 E= 1.112499D+00 - MO Center= 1.4D-01, 5.7D-13, 5.5D-01, r^2= 1.3D+00 + MO Center= 1.4D-01, 1.2D-12, 5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.065153 1 O s 2 -1.088108 1 O s @@ -101714,13 +102594,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.323186 2 H s 17 -0.311517 2 H s Vector 10 Occ=0.000000D+00 E= 1.160529D+00 - MO Center= -1.1D-02, -4.7D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, -7.1D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038714 1 O py 4 -0.959262 1 O py Vector 11 Occ=0.000000D+00 E= 1.212865D+00 - MO Center= -1.6D-01, 6.8D-14, -1.5D-01, r^2= 1.1D+00 + MO Center= -1.6D-01, -1.4D-13, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.857019 2 H s 7 0.731681 1 O px @@ -101730,7 +102610,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.210158 1 O s 12 0.161646 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.380724D+00 - MO Center= -2.7D-01, -2.0D-14, -9.0D-02, r^2= 1.2D+00 + MO Center= -2.7D-01, 1.1D-14, -9.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.274036 2 H s 7 1.228961 1 O px @@ -101740,7 +102620,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.194238 1 O dyy 9 0.168632 1 O pz Vector 13 Occ=0.000000D+00 E= 1.500178D+00 - MO Center= 1.7D-03, -1.4D-13, -1.7D-01, r^2= 1.3D+00 + MO Center= 1.7D-03, -6.4D-14, -1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.049660 1 O s 9 -1.434050 1 O pz @@ -101750,14 +102630,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.420329 1 O dxx 19 -0.281367 3 H s Vector 14 Occ=0.000000D+00 E= 2.006395D+00 - MO Center= -9.3D-03, -6.6D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -9.3D-03, -5.5D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.981469 1 O dxx 15 -0.674816 1 O dzz 13 -0.261966 1 O dyy 12 0.167456 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.034563D+00 - MO Center= -1.3D-03, 9.6D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.3D-03, 1.1D-13, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.597516 1 O dyz 11 0.665436 1 O dxy @@ -101765,13 +102645,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.832156314841 0.000000000000 0.807673420822 - 0.000000000000 6.659835166140 0.000000000000 - 0.807673420822 0.000000000000 2.827678851298 + 3.832156315087 0.000000000000 0.807673420985 + 0.000000000000 6.659835167260 0.000000000000 + 0.807673420985 0.000000000000 2.827678852173 Mulliken analysis of the total density -------------------------------------- @@ -101787,17 +102667,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.034414 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.043252 0.000000 -0.328608 2 2 0 0 -3.990049 0.000000 2.802080 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.219569 0.000000 -0.757628 2 0 2 0 -5.419836 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.795579 0.000000 3.439402 NWChem Property Module @@ -101810,12 +102690,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0438199009 A.U. - DMX 0.0344140593 DMXEFC 0.0000000000 + DMX 0.0344140592 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0432524422 DMZEFC 0.0000000000 + DMZ -1.0432524421 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0438199009 A.U. @@ -101842,8 +102722,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -101857,7 +102737,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 57.6s + Forming initial guess at 111.1s Loading old vectors from job with title : @@ -101865,7 +102745,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 57.6s + Starting SCF solution at 111.1s @@ -101880,55 +102760,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9671702639 1.03D-01 5.65D-02 54.0 - 2 -75.9680319687 6.39D-03 2.70D-03 54.1 - 3 -75.9680374224 3.66D-05 1.57D-05 54.1 - 4 -75.9680374226 2.91D-08 1.17D-08 54.2 + 1 -75.9671702639 1.03D-01 5.65D-02 110.2 + 2 -75.9680319687 6.39D-03 2.70D-03 110.3 + 3 -75.9680374224 3.66D-05 1.57D-05 110.4 + 4 -75.9680374226 2.91D-08 1.17D-08 110.5 Final RHF results ------------------ - Total SCF energy = -75.968037422581 - One-electron energy = -122.948602161620 - Two-electron energy = 37.761943786147 - Nuclear repulsion energy = 9.218620952892 + Total SCF energy = -75.968037422588 + One-electron energy = -122.948602160530 + Two-electron energy = 37.761943785673 + Nuclear repulsion energy = 9.218620952269 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5727 - 2 -1.3665 - 3 -0.6679 - 4 -0.5987 - 5 -0.5066 - 6 0.1851 - 7 0.3022 - 8 0.9287 - 9 1.1174 - 10 1.1619 - 11 1.2306 - 12 1.3989 - 13 1.5055 - 14 1.9926 - 15 2.0355 + 1 -20.5727 + 2 -1.3665 + 3 -0.6679 + 4 -0.5987 + 5 -0.5066 + 6 0.1851 + 7 0.3022 + 8 0.9287 + 9 1.1174 + 10 1.1619 + 11 1.2306 + 12 1.3989 + 13 1.5055 + 14 1.9926 + 15 2.0355 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.366476D+00 - MO Center= -7.0D-02, 3.7D-14, -8.9D-02, r^2= 4.8D-01 + MO Center= -7.0D-02, 6.5D-14, -8.9D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470149 1 O s 6 0.422566 1 O s 1 -0.207016 1 O s 16 0.174760 2 H s Vector 3 Occ=2.000000D+00 E=-6.679494D-01 - MO Center= 3.6D-02, -5.3D-14, 8.6D-03, r^2= 7.2D-01 + MO Center= 3.6D-02, -6.4D-14, 8.6D-03, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.455374 1 O px 5 0.281532 1 O pz @@ -101936,7 +102816,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.249926 1 O s 9 0.155882 1 O pz Vector 4 Occ=2.000000D+00 E=-5.986590D-01 - MO Center= 9.4D-02, -6.3D-14, 3.8D-02, r^2= 8.3D-01 + MO Center= 9.4D-02, 1.0D-13, 3.8D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.446583 1 O pz 9 0.322311 1 O pz @@ -101945,13 +102825,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.173847 1 O px 2 0.164203 1 O s Vector 5 Occ=2.000000D+00 E=-5.066135D-01 - MO Center= -1.5D-02, -1.8D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.5D-02, -3.8D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643907 1 O py 8 0.506591 1 O py Vector 6 Occ=0.000000D+00 E= 1.850592D-01 - MO Center= 4.2D-01, 8.4D-14, -7.8D-01, r^2= 2.1D+00 + MO Center= 4.2D-01, -1.1D-13, -7.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.167438 1 O s 19 -1.133512 3 H s @@ -101959,7 +102839,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.244535 1 O pz 7 0.231820 1 O px Vector 7 Occ=0.000000D+00 E= 3.021550D-01 - MO Center= -4.6D-01, 2.7D-14, -7.3D-01, r^2= 2.2D+00 + MO Center= -4.6D-01, 3.0D-14, -7.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.883312 2 H s 19 -1.016853 3 H s @@ -101967,17 +102847,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.306568 1 O px 9 0.210864 1 O pz Vector 8 Occ=0.000000D+00 E= 9.287223D-01 - MO Center= 5.0D-01, -8.1D-15, -3.7D-01, r^2= 1.5D+00 + MO Center= 5.0D-01, 1.2D-14, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.020271 3 H s 18 -1.016096 3 H s + 18 -1.016096 3 H s 19 1.020271 3 H s 16 0.525001 2 H s 6 -0.515683 1 O s 7 0.368690 1 O px 17 -0.297693 2 H s 12 0.264789 1 O dxz 9 0.262408 1 O pz 5 -0.185875 1 O pz 2 0.169204 1 O s Vector 9 Occ=0.000000D+00 E= 1.117410D+00 - MO Center= 1.5D-01, 5.4D-13, 5.5D-01, r^2= 1.3D+00 + MO Center= 1.5D-01, 1.2D-12, 5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.969128 1 O s 2 -1.043602 1 O s @@ -101987,13 +102867,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.311752 2 H s 17 -0.264188 2 H s Vector 10 Occ=0.000000D+00 E= 1.161936D+00 - MO Center= -1.1D-02, -4.1D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.1D-02, -7.8D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038299 1 O py 4 -0.959837 1 O py Vector 11 Occ=0.000000D+00 E= 1.230562D+00 - MO Center= -1.0D-01, 4.8D-14, -1.2D-01, r^2= 1.2D+00 + MO Center= -1.0D-01, -4.7D-14, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.852719 1 O px 16 0.824377 2 H s @@ -102003,7 +102883,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.179261 1 O s 13 -0.169066 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.398859D+00 - MO Center= -3.4D-01, -2.5D-14, -1.3D-01, r^2= 1.2D+00 + MO Center= -3.4D-01, 7.3D-15, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.331653 2 H s 7 1.191926 1 O px @@ -102013,7 +102893,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.239308 1 O pz 13 0.231188 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.505452D+00 - MO Center= 1.6D-02, -1.5D-13, -2.1D-01, r^2= 1.3D+00 + MO Center= 1.6D-02, -7.2D-14, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.150759 1 O s 9 -1.384688 1 O pz @@ -102023,13 +102903,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.431676 1 O pz 19 -0.339314 3 H s Vector 14 Occ=0.000000D+00 E= 1.992621D+00 - MO Center= -9.4D-03, -5.9D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -9.4D-03, -4.5D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923826 1 O dxx 15 -0.789983 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.035473D+00 - MO Center= 1.7D-03, 8.7D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.7D-03, 1.0D-13, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.447810 1 O dyz 11 0.948437 1 O dxy @@ -102037,13 +102917,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.412128931972 0.000000000000 0.793942114838 - 0.000000000000 6.513110746216 0.000000000000 - 0.793942114838 0.000000000000 3.100981814243 + 3.412128932232 0.000000000000 0.793942114988 + 0.000000000000 6.513110747137 0.000000000000 + 0.793942114988 0.000000000000 3.100981814905 Mulliken analysis of the total density -------------------------------------- @@ -102059,17 +102939,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.042394 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.006654 0.000000 -0.255584 2 2 0 0 -3.777701 0.000000 3.073261 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.224083 0.000000 -0.745575 2 0 2 0 -5.396957 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.944052 0.000000 3.059707 NWChem Property Module @@ -102082,7 +102962,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0075459989 A.U. DMX 0.0423939427 DMXEFC 0.0000000000 @@ -102114,8 +102994,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -102129,7 +103009,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 57.8s + Forming initial guess at 111.4s Loading old vectors from job with title : @@ -102137,7 +103017,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 57.8s + Starting SCF solution at 111.4s @@ -102152,55 +103032,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9721176376 9.64D-02 4.84D-02 54.2 - 2 -75.9728380092 5.53D-03 2.45D-03 54.2 - 3 -75.9728416927 9.45D-06 4.97D-06 54.3 - 4 -75.9728416927 2.70D-08 8.91D-09 54.3 + 1 -75.9721176376 9.64D-02 4.84D-02 110.5 + 2 -75.9728380092 5.53D-03 2.45D-03 110.6 + 3 -75.9728416927 9.45D-06 4.97D-06 110.7 + 4 -75.9728416927 2.70D-08 8.91D-09 110.8 Final RHF results ------------------ - Total SCF energy = -75.972841692729 - One-electron energy = -123.143035693347 - Two-electron energy = 37.856676549317 - Nuclear repulsion energy = 9.313517451301 + Total SCF energy = -75.972841692730 + One-electron energy = -123.143035692507 + Two-electron energy = 37.856676548951 + Nuclear repulsion energy = 9.313517450827 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5676 - 2 -1.3672 - 3 -0.6824 - 4 -0.5924 - 5 -0.5052 - 6 0.1910 - 7 0.3055 - 8 0.9411 - 9 1.1216 - 10 1.1634 - 11 1.2396 - 12 1.4152 - 13 1.4963 - 14 1.9881 - 15 2.0349 + 1 -20.5676 + 2 -1.3672 + 3 -0.6824 + 4 -0.5924 + 5 -0.5052 + 6 0.1910 + 7 0.3055 + 8 0.9411 + 9 1.1216 + 10 1.1634 + 11 1.2396 + 12 1.4152 + 13 1.4963 + 14 1.9881 + 15 2.0349 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.367162D+00 - MO Center= -7.7D-02, 3.7D-14, -8.3D-02, r^2= 4.8D-01 + MO Center= -7.7D-02, 8.2D-14, -8.3D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471619 1 O s 6 0.419512 1 O s 1 -0.207603 1 O s 16 0.177353 2 H s Vector 3 Occ=2.000000D+00 E=-6.824002D-01 - MO Center= 6.2D-02, -4.7D-14, -3.1D-02, r^2= 7.3D-01 + MO Center= 6.2D-02, -5.4D-14, -3.1D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.482956 1 O px 7 0.289598 1 O px @@ -102208,7 +103088,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.208893 1 O s 18 0.156665 3 H s Vector 4 Occ=2.000000D+00 E=-5.924458D-01 - MO Center= 7.3D-02, -6.8D-14, 9.1D-02, r^2= 7.9D-01 + MO Center= 7.3D-02, -3.7D-15, 9.1D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.492832 1 O pz 9 0.353952 1 O pz @@ -102217,13 +103097,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.161400 3 H s Vector 5 Occ=2.000000D+00 E=-5.051905D-01 - MO Center= -1.5D-02, -1.8D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= -1.5D-02, -4.3D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643054 1 O py 8 0.507545 1 O py Vector 6 Occ=0.000000D+00 E= 1.910485D-01 - MO Center= 4.4D-01, 8.5D-14, -7.4D-01, r^2= 2.1D+00 + MO Center= 4.4D-01, 1.8D-14, -7.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.216281 1 O s 19 -1.156051 3 H s @@ -102231,7 +103111,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.233657 1 O pz 7 0.230831 1 O px Vector 7 Occ=0.000000D+00 E= 3.054724D-01 - MO Center= -4.8D-01, 2.8D-14, -7.0D-01, r^2= 2.3D+00 + MO Center= -4.8D-01, 3.1D-14, -7.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.878658 2 H s 19 -0.999685 3 H s @@ -102239,7 +103119,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.304243 1 O px 9 0.192565 1 O pz Vector 8 Occ=0.000000D+00 E= 9.410633D-01 - MO Center= 5.2D-01, -1.1D-14, -3.2D-01, r^2= 1.4D+00 + MO Center= 5.2D-01, 9.9D-15, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.026710 3 H s 19 -0.964105 3 H s @@ -102249,7 +103129,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.188560 1 O pz 2 -0.166371 1 O s Vector 9 Occ=0.000000D+00 E= 1.121586D+00 - MO Center= 1.6D-01, 4.9D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= 1.6D-01, 9.9D-13, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.852161 1 O s 2 -0.994940 1 O s @@ -102259,13 +103139,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.317518 1 O dxx 7 0.273477 1 O px Vector 10 Occ=0.000000D+00 E= 1.163431D+00 - MO Center= -1.0D-02, -3.5D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.0D-02, -6.6D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037894 1 O py 4 -0.960393 1 O py Vector 11 Occ=0.000000D+00 E= 1.239559D+00 - MO Center= -8.5D-02, 4.0D-14, -7.2D-02, r^2= 1.2D+00 + MO Center= -8.5D-02, 2.0D-14, -7.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.944631 1 O px 16 0.823284 2 H s @@ -102275,7 +103155,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.161592 1 O dyy 12 0.158658 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.415182D+00 - MO Center= -3.9D-01, -2.8D-14, -1.6D-01, r^2= 1.1D+00 + MO Center= -3.9D-01, 7.2D-15, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.354322 2 H s 6 -1.233795 1 O s @@ -102285,7 +103165,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.257196 1 O pz 13 0.254666 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.496260D+00 - MO Center= 2.0D-02, -1.6D-13, -2.7D-01, r^2= 1.3D+00 + MO Center= 2.0D-02, -1.0D-13, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.274578 1 O s 9 -1.326234 1 O pz @@ -102295,13 +103175,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.411876 1 O pz 19 -0.400707 3 H s Vector 14 Occ=0.000000D+00 E= 1.988114D+00 - MO Center= -8.7D-03, -7.7D-16, 1.6D-01, r^2= 6.1D-01 + MO Center= -8.7D-03, 3.4D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.888841 1 O dzz 10 -0.836280 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.034869D+00 - MO Center= 3.2D-03, 7.1D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.2D-03, 7.9D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.271278 1 O dxy 14 1.175071 1 O dyz @@ -102309,13 +103189,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.016706684549 0.000000000000 0.780210808718 - 0.000000000000 6.403885187524 0.000000000000 - 0.780210808718 0.000000000000 3.387178502976 + 3.016706684818 0.000000000000 0.780210808855 + 0.000000000000 6.403885188220 0.000000000000 + 0.780210808855 0.000000000000 3.387178503402 Mulliken analysis of the total density -------------------------------------- @@ -102331,17 +103211,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.051563 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.967636 0.000000 -0.182560 2 2 0 0 -3.563432 0.000000 3.357235 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.229812 0.000000 -0.733522 2 0 2 0 -5.377454 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.090456 0.000000 2.703071 NWChem Property Module @@ -102354,7 +103234,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9690085862 A.U. DMX 0.0515625348 DMXEFC 0.0000000000 @@ -102363,12 +103243,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9690085862 A.U. - Dipole moment 2.4629927680 Debye(s) + Dipole moment 2.4629927681 Debye(s) DMX 0.1310598813 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.4595033407 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4629927680 DEBYE(S) + Total dipole 2.4629927681 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -102386,8 +103266,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -102401,7 +103281,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 57.9s + Forming initial guess at 111.7s Loading old vectors from job with title : @@ -102409,7 +103289,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 57.9s + Starting SCF solution at 111.7s @@ -102424,55 +103304,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9747658912 9.11D-02 4.02D-02 54.3 - 2 -75.9753803175 5.20D-03 2.19D-03 54.4 - 3 -75.9753832450 2.62D-05 1.05D-05 54.4 - 4 -75.9753832451 2.04D-08 1.02D-08 54.4 + 1 -75.9747658912 9.11D-02 4.02D-02 110.8 + 2 -75.9753803175 5.20D-03 2.19D-03 110.9 + 3 -75.9753832450 2.62D-05 1.05D-05 110.9 + 4 -75.9753832451 2.04D-08 1.02D-08 111.0 Final RHF results ------------------ - Total SCF energy = -75.975383245056 - One-electron energy = -123.292161801732 - Two-electron energy = 37.932568491875 - Nuclear repulsion energy = 9.384210064801 + Total SCF energy = -75.975383245054 + One-electron energy = -123.292161801199 + Two-electron energy = 37.932568491639 + Nuclear repulsion energy = 9.384210064507 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5628 - 2 -1.3663 - 3 -0.6975 - 4 -0.5834 - 5 -0.5034 - 6 0.1957 - 7 0.3078 - 8 0.9571 - 9 1.1249 - 10 1.1650 - 11 1.2410 - 12 1.4281 - 13 1.4747 - 14 1.9946 - 15 2.0321 + 1 -20.5628 + 2 -1.3663 + 3 -0.6975 + 4 -0.5834 + 5 -0.5034 + 6 0.1957 + 7 0.3078 + 8 0.9571 + 9 1.1249 + 10 1.1650 + 11 1.2410 + 12 1.4281 + 13 1.4747 + 14 1.9946 + 15 2.0321 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.366324D+00 - MO Center= -8.5D-02, 3.8D-14, -7.6D-02, r^2= 4.8D-01 + MO Center= -8.5D-02, 8.5D-14, -7.6D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472967 1 O s 6 0.417914 1 O s 1 -0.208244 1 O s 16 0.179288 2 H s Vector 3 Occ=2.000000D+00 E=-6.975012D-01 - MO Center= 8.1D-02, -4.4D-14, -5.2D-02, r^2= 7.3D-01 + MO Center= 8.1D-02, -4.8D-14, -5.2D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494452 1 O px 7 0.292663 1 O px @@ -102480,7 +103360,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.179322 3 H s 5 0.170018 1 O pz Vector 4 Occ=2.000000D+00 E=-5.834087D-01 - MO Center= 6.0D-02, -7.2D-14, 1.2D-01, r^2= 7.6D-01 + MO Center= 6.0D-02, -1.2D-14, 1.2D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.519771 1 O pz 9 0.374863 1 O pz @@ -102488,13 +103368,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.166817 1 O s Vector 5 Occ=2.000000D+00 E=-5.034314D-01 - MO Center= -1.6D-02, -1.8D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= -1.6D-02, -4.3D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642200 1 O py 8 0.508514 1 O py Vector 6 Occ=0.000000D+00 E= 1.957408D-01 - MO Center= 4.6D-01, 8.6D-14, -7.0D-01, r^2= 2.2D+00 + MO Center= 4.6D-01, 1.8D-14, -7.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.256604 1 O s 19 -1.177022 3 H s @@ -102502,7 +103382,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.230240 1 O px 5 -0.223982 1 O pz Vector 7 Occ=0.000000D+00 E= 3.078424D-01 - MO Center= -5.1D-01, 2.9D-14, -6.7D-01, r^2= 2.4D+00 + MO Center= -5.1D-01, 3.3D-14, -6.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.874629 2 H s 19 -0.982099 3 H s @@ -102510,7 +103390,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.300899 1 O px 9 0.174632 1 O pz Vector 8 Occ=0.000000D+00 E= 9.570586D-01 - MO Center= 5.4D-01, -1.6D-14, -2.8D-01, r^2= 1.4D+00 + MO Center= 5.4D-01, 1.5D-14, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.051607 3 H s 19 -0.924622 3 H s @@ -102520,7 +103400,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.170895 1 O s 17 0.158915 2 H s Vector 9 Occ=0.000000D+00 E= 1.124948D+00 - MO Center= 1.8D-01, 4.3D-13, 5.1D-01, r^2= 1.3D+00 + MO Center= 1.8D-01, 8.5D-13, 5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.704844 1 O s 2 -0.938656 1 O s @@ -102530,13 +103410,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.330520 1 O px 10 -0.287798 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165027D+00 - MO Center= -1.0D-02, -2.6D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.0D-02, -4.4D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037481 1 O py 4 -0.960950 1 O py Vector 11 Occ=0.000000D+00 E= 1.240963D+00 - MO Center= -1.1D-01, 3.1D-14, -1.9D-02, r^2= 1.2D+00 + MO Center= -1.1D-01, -9.8D-15, -1.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.006244 1 O px 16 0.854982 2 H s @@ -102545,7 +103425,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.171853 1 O pz 12 0.167331 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.428124D+00 - MO Center= -3.9D-01, -2.8D-14, -1.4D-01, r^2= 1.1D+00 + MO Center= -3.9D-01, 2.2D-14, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.295437 2 H s 7 1.167821 1 O px @@ -102565,14 +103445,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.436498 1 O pz 15 -0.432279 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.994550D+00 - MO Center= -7.5D-03, 9.3D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -7.5D-03, 1.5D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.958905 1 O dzz 10 -0.731581 1 O dxx 13 -0.185822 1 O dyy 6 -0.166069 1 O s Vector 15 Occ=0.000000D+00 E= 2.032094D+00 - MO Center= 1.9D-03, 5.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.9D-03, 5.5D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.502249 1 O dxy 14 0.860998 1 O dyz @@ -102580,13 +103460,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.645889572570 0.000000000000 0.766479502462 - 0.000000000000 6.332158490065 0.000000000000 - 0.766479502462 0.000000000000 3.686268917495 + 2.645889572846 0.000000000000 0.766479502585 + 0.000000000000 6.332158490509 0.000000000000 + 0.766479502585 0.000000000000 3.686268917662 Mulliken analysis of the total density -------------------------------------- @@ -102602,17 +103482,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.061696 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.926693 0.000000 -0.109536 2 2 0 0 -3.348549 0.000000 3.654004 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.236482 0.000000 -0.721468 2 0 2 0 -5.362241 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.234100 0.000000 2.369494 NWChem Property Module @@ -102625,21 +103505,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9287441076 A.U. DMX 0.0616956351 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9266926491 DMZEFC 0.0000000000 + DMZ -0.9266926492 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9287441076 A.U. - Dipole moment 2.3606498981 Debye(s) + Dipole moment 2.3606498982 Debye(s) DMX 0.1568158480 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.3554355715 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3606498981 DEBYE(S) + Total dipole 2.3606498982 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -102657,8 +103537,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -102672,7 +103552,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 58.1s + Forming initial guess at 111.9s Loading old vectors from job with title : @@ -102680,7 +103560,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 58.1s + Starting SCF solution at 111.9s @@ -102695,55 +103575,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9754229308 8.77D-02 3.49D-02 54.5 - 2 -75.9759643699 5.07D-03 2.05D-03 54.5 - 3 -75.9759670066 2.25D-05 7.92D-06 54.5 - 4 -75.9759670067 1.63D-08 8.52D-09 54.6 + 1 -75.9754229308 8.77D-02 3.49D-02 111.1 + 2 -75.9759643699 5.07D-03 2.05D-03 111.1 + 3 -75.9759670066 2.25D-05 7.92D-06 111.2 + 4 -75.9759670067 1.63D-08 8.52D-09 111.3 Final RHF results ------------------ - Total SCF energy = -75.975967006663 - One-electron energy = -123.392200686528 - Two-electron energy = 37.988288642638 - Nuclear repulsion energy = 9.427945037226 + Total SCF energy = -75.975967006656 + One-electron energy = -123.392200686349 + Two-electron energy = 37.988288642552 + Nuclear repulsion energy = 9.427945037142 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5583 - 2 -1.3639 - 3 -0.7117 - 4 -0.5727 - 5 -0.5013 - 6 0.1990 - 7 0.3093 - 8 0.9750 - 9 1.1272 - 10 1.1667 - 11 1.2362 - 12 1.4317 - 13 1.4536 - 14 2.0094 - 15 2.0280 + 1 -20.5583 + 2 -1.3639 + 3 -0.7117 + 4 -0.5727 + 5 -0.5013 + 6 0.1990 + 7 0.3093 + 8 0.9750 + 9 1.1272 + 10 1.1667 + 11 1.2362 + 12 1.4317 + 13 1.4536 + 14 2.0094 + 15 2.0280 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.363903D+00 - MO Center= -9.2D-02, 4.0D-14, -6.8D-02, r^2= 4.8D-01 + MO Center= -9.2D-02, 8.8D-14, -6.8D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474120 1 O s 6 0.417938 1 O s 1 -0.208911 1 O s 16 0.180373 2 H s Vector 3 Occ=2.000000D+00 E=-7.116634D-01 - MO Center= 9.4D-02, -4.2D-14, -6.2D-02, r^2= 7.4D-01 + MO Center= 9.4D-02, -4.3D-14, -6.2D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499362 1 O px 7 0.291663 1 O px @@ -102751,7 +103631,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.166315 1 O s Vector 4 Occ=2.000000D+00 E=-5.726636D-01 - MO Center= 5.2D-02, -7.5D-14, 1.4D-01, r^2= 7.4D-01 + MO Center= 5.2D-02, -1.9D-14, 1.4D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537782 1 O pz 9 0.391400 1 O pz @@ -102759,13 +103639,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.160953 1 O s Vector 5 Occ=2.000000D+00 E=-5.013001D-01 - MO Center= -1.6D-02, -1.8D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= -1.6D-02, -4.4D-13, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641314 1 O py 8 0.509528 1 O py Vector 6 Occ=0.000000D+00 E= 1.989942D-01 - MO Center= 4.9D-01, 8.6D-14, -6.5D-01, r^2= 2.3D+00 + MO Center= 4.9D-01, 1.7D-14, -6.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.287200 1 O s 19 -1.195761 3 H s @@ -102773,7 +103653,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.230542 1 O px 5 -0.215269 1 O pz Vector 7 Occ=0.000000D+00 E= 3.093283D-01 - MO Center= -5.4D-01, 3.0D-14, -6.4D-01, r^2= 2.4D+00 + MO Center= -5.4D-01, 3.5D-14, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.870804 2 H s 19 -0.962805 3 H s @@ -102781,7 +103661,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.296872 1 O px 9 0.157444 1 O pz Vector 8 Occ=0.000000D+00 E= 9.749699D-01 - MO Center= 5.9D-01, -2.4D-14, -2.6D-01, r^2= 1.3D+00 + MO Center= 5.9D-01, 2.4D-14, -2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.092739 3 H s 19 -0.909477 3 H s @@ -102791,7 +103671,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.178562 1 O pz Vector 9 Occ=0.000000D+00 E= 1.127246D+00 - MO Center= 2.0D-01, 3.3D-13, 4.7D-01, r^2= 1.3D+00 + MO Center= 2.0D-01, 6.4D-13, 4.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.505978 1 O s 2 -0.866099 1 O s @@ -102801,13 +103681,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.319189 1 O dzz 18 0.265140 3 H s Vector 10 Occ=0.000000D+00 E= 1.166748D+00 - MO Center= -1.0D-02, -1.2D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.0D-02, -9.4D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037043 1 O py 4 -0.961530 1 O py Vector 11 Occ=0.000000D+00 E= 1.236243D+00 - MO Center= -1.9D-01, 4.7D-15, 4.9D-02, r^2= 1.1D+00 + MO Center= -1.9D-01, -9.4D-14, 4.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.035040 1 O px 16 0.906684 2 H s @@ -102817,7 +103697,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.166014 1 O dxx 17 0.153583 2 H s Vector 12 Occ=0.000000D+00 E= 1.431656D+00 - MO Center= -9.1D-02, -6.5D-14, -9.4D-02, r^2= 1.1D+00 + MO Center= -9.1D-02, 3.0D-14, -9.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.071206 1 O px 3 -0.909206 1 O px @@ -102827,24 +103707,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.260321 3 H s 2 -0.173502 1 O s Vector 13 Occ=0.000000D+00 E= 1.453568D+00 - MO Center= -3.0D-01, -1.7D-13, -3.9D-01, r^2= 1.4D+00 + MO Center= -3.0D-01, -2.6D-13, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.657966 1 O s 17 -1.463489 2 H s - 2 -1.460495 1 O s 9 -1.116077 1 O pz + 6 3.657966 1 O s 2 -1.460495 1 O s + 17 -1.463489 2 H s 9 -1.116077 1 O pz 10 -0.575046 1 O dxx 7 -0.542868 1 O px 5 0.514661 1 O pz 15 -0.406971 1 O dzz 18 -0.325357 3 H s 13 -0.322194 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.009356D+00 - MO Center= -6.5D-03, 2.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -6.5D-03, 2.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998963 1 O dzz 10 -0.623954 1 O dxx 13 -0.318220 1 O dyy 6 -0.222673 1 O s Vector 15 Occ=0.000000D+00 E= 2.027959D+00 - MO Center= -2.6D-04, 4.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.6D-04, 3.7D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.617748 1 O dxy 14 0.617751 1 O dyz @@ -102852,13 +103732,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.299677596036 0.000000000000 0.752748196069 - 0.000000000000 6.297930653838 0.000000000000 - 0.752748196069 0.000000000000 3.998253057801 + 2.299677596317 0.000000000000 0.752748196179 + 0.000000000000 6.297930654003 0.000000000000 + 0.752748196179 0.000000000000 3.998253057686 Mulliken analysis of the total density -------------------------------------- @@ -102874,17 +103754,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.072676 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.884006 0.000000 -0.036512 2 2 0 0 -3.133441 0.000000 3.963565 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.243961 0.000000 -0.709415 2 0 2 0 -5.351991 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.374524 0.000000 2.058976 NWChem Property Module @@ -102897,7 +103777,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8869884412 A.U. DMX 0.0726756087 DMXEFC 0.0000000000 @@ -102906,12 +103786,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8869884412 A.U. - Dipole moment 2.2545167784 Debye(s) + Dipole moment 2.2545167785 Debye(s) DMX 0.1847243679 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2469363168 DMZEFC 0.0000000000 + DMZ -2.2469363169 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2545167784 DEBYE(S) + Total dipole 2.2545167785 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -102929,8 +103809,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -102944,7 +103824,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 58.2s + Forming initial guess at 112.2s Loading old vectors from job with title : @@ -102952,7 +103832,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 58.2s + Starting SCF solution at 112.2s @@ -102967,55 +103847,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9744195794 8.64D-02 3.34D-02 54.6 - 2 -75.9749190511 4.59D-03 1.97D-03 54.7 - 3 -75.9749212203 1.94D-05 5.94D-06 54.7 - 4 -75.9749212203 9.69D-08 4.96D-08 54.7 + 1 -75.9744195794 8.64D-02 3.34D-02 111.4 + 2 -75.9749190511 4.59D-03 1.97D-03 111.4 + 3 -75.9749212203 1.94D-05 5.94D-06 111.5 + 4 -75.9749212203 9.69D-08 4.96D-08 111.6 Final RHF results ------------------ - Total SCF energy = -75.974921220319 - One-electron energy = -123.440782809549 - Two-electron energy = 38.023115479158 - Nuclear repulsion energy = 9.442746110073 + Total SCF energy = -75.974921220306 + One-electron energy = -123.440782809807 + Two-electron energy = 38.023115479279 + Nuclear repulsion energy = 9.442746110222 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5539 - 2 -1.3599 - 3 -0.7239 - 4 -0.5608 - 5 -0.4988 - 6 0.2007 - 7 0.3100 - 8 0.9909 - 9 1.1288 - 10 1.1686 - 11 1.2288 - 12 1.4132 - 13 1.4529 - 14 2.0236 - 15 2.0282 + 1 -20.5539 + 2 -1.3599 + 3 -0.7239 + 4 -0.5608 + 5 -0.4988 + 6 0.2007 + 7 0.3100 + 8 0.9909 + 9 1.1288 + 10 1.1686 + 11 1.2288 + 12 1.4132 + 13 1.4529 + 14 2.0236 + 15 2.0282 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.359860D+00 - MO Center= -9.8D-02, 4.1D-14, -5.8D-02, r^2= 4.8D-01 + MO Center= -9.8D-02, 9.1D-14, -5.8D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475050 1 O s 6 0.419559 1 O s 1 -0.209573 1 O s 16 0.180469 2 H s Vector 3 Occ=2.000000D+00 E=-7.239182D-01 - MO Center= 1.0D-01, -4.0D-14, -6.5D-02, r^2= 7.4D-01 + MO Center= 1.0D-01, -3.9D-14, -6.5D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501281 1 O px 7 0.289376 1 O px @@ -103023,7 +103903,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.154446 1 O s Vector 4 Occ=2.000000D+00 E=-5.608102D-01 - MO Center= 4.6D-02, -7.9D-14, 1.5D-01, r^2= 7.2D-01 + MO Center= 4.6D-02, -2.7D-14, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551250 1 O pz 9 0.406128 1 O pz @@ -103031,13 +103911,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.153212 1 O s Vector 5 Occ=2.000000D+00 E=-4.987550D-01 - MO Center= -1.7D-02, -1.8D-13, 9.3D-02, r^2= 6.0D-01 + MO Center= -1.7D-02, -4.5D-13, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640370 1 O py 8 0.510614 1 O py Vector 6 Occ=0.000000D+00 E= 2.006680D-01 - MO Center= 5.3D-01, 8.5D-14, -6.0D-01, r^2= 2.3D+00 + MO Center= 5.3D-01, 1.4D-14, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.307496 1 O s 19 -1.211303 3 H s @@ -103045,7 +103925,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.231900 1 O px 5 -0.207236 1 O pz Vector 7 Occ=0.000000D+00 E= 3.100500D-01 - MO Center= -5.8D-01, 3.1D-14, -6.0D-01, r^2= 2.5D+00 + MO Center= -5.8D-01, 3.6D-14, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.866603 2 H s 19 -0.941416 3 H s @@ -103053,7 +103933,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.292524 1 O px Vector 8 Occ=0.000000D+00 E= 9.909365D-01 - MO Center= 6.6D-01, -3.9D-14, -2.9D-01, r^2= 1.2D+00 + MO Center= 6.6D-01, 4.6D-14, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.146988 3 H s 19 -0.924581 3 H s @@ -103062,7 +103942,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.207059 1 O s 5 0.199547 1 O pz Vector 9 Occ=0.000000D+00 E= 1.128777D+00 - MO Center= 2.1D-01, 2.2D-13, 4.2D-01, r^2= 1.3D+00 + MO Center= 2.1D-01, 4.2D-13, 4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.237260 1 O s 9 0.866864 1 O pz @@ -103072,13 +103952,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.292824 1 O dzz 18 0.209657 3 H s Vector 10 Occ=0.000000D+00 E= 1.168629D+00 - MO Center= -1.0D-02, 5.7D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.0D-02, 3.6D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036567 1 O py 4 -0.962152 1 O py Vector 11 Occ=0.000000D+00 E= 1.228831D+00 - MO Center= -2.9D-01, -4.9D-14, 1.4D-01, r^2= 1.0D+00 + MO Center= -2.9D-01, -2.7D-13, 1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.028850 1 O px 16 0.954128 2 H s @@ -103098,7 +103978,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.297562 3 H s 5 0.288152 1 O pz Vector 13 Occ=0.000000D+00 E= 1.452920D+00 - MO Center= -5.6D-01, -8.4D-14, -2.8D-01, r^2= 1.2D+00 + MO Center= -5.6D-01, -1.5D-13, -2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.885628 1 O s 17 -1.618238 2 H s @@ -103108,13 +103988,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.347996 1 O dxx 15 -0.323850 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.023553D+00 - MO Center= -2.1D-03, 3.8D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -2.1D-03, 2.6D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.671824 1 O dxy 14 0.451734 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.028239D+00 - MO Center= -6.0D-03, 3.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -6.0D-03, 3.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.014785 1 O dzz 10 -0.520865 1 O dxx @@ -103127,9 +104007,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.978070754948 0.000000000000 0.739016889540 - 0.000000000000 6.301201678843 0.000000000000 - 0.739016889540 0.000000000000 4.323130923895 + 1.978070754700 0.000000000000 0.739016889613 + 0.000000000000 6.301201678740 0.000000000000 + 0.739016889613 0.000000000000 4.323130924041 Mulliken analysis of the total density -------------------------------------- @@ -103152,10 +104032,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.839516 0.000000 0.036512 2 2 0 0 -2.917734 0.000000 4.285921 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.252190 0.000000 -0.697361 2 0 2 0 -5.347165 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.511341 0.000000 1.771518 NWChem Property Module @@ -103170,19 +104050,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8437557834 A.U. + Dipole moment 0.8437557833 A.U. DMX 0.0844745974 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8395164468 DMZEFC 0.0000000000 + DMZ -0.8395164467 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8437557834 A.U. + Total dipole 0.8437557833 A.U. - Dipole moment 2.1446294925 Debye(s) - DMX 0.2147146325 DMXEFC 0.0000000000 + Dipole moment 2.1446294924 Debye(s) + DMX 0.2147146326 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1338540922 DMZEFC 0.0000000000 + DMZ -2.1338540921 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1446294925 DEBYE(S) + Total dipole 2.1446294924 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -103200,8 +104080,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -103215,7 +104095,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 58.4s + Forming initial guess at 112.5s Loading old vectors from job with title : @@ -103223,7 +104103,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 58.4s + Starting SCF solution at 112.5s @@ -103238,75 +104118,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9720531299 8.69D-02 3.24D-02 54.8 - 2 -75.9725394677 2.58D-03 1.40D-03 54.8 - 3 -75.9725403469 2.30D-06 1.41D-06 54.8 - 4 -75.9725403469 6.41D-08 2.47D-08 54.9 + 1 -75.9720531299 8.69D-02 3.24D-02 111.7 + 2 -75.9725394677 2.58D-03 1.40D-03 111.7 + 3 -75.9725403468 2.30D-06 1.41D-06 111.8 + 4 -75.9725403468 6.41D-08 2.47D-08 111.9 Final RHF results ------------------ - Total SCF energy = -75.972540346866 - One-electron energy = -123.437095963757 - Two-electron energy = 38.036986519307 - Nuclear repulsion energy = 9.427569097584 + Total SCF energy = -75.972540346847 + One-electron energy = -123.437095964354 + Two-electron energy = 38.036986519571 + Nuclear repulsion energy = 9.427569097936 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5498 - 2 -1.3542 - 3 -0.7336 - 4 -0.5482 - 5 -0.4958 - 6 0.2006 - 7 0.3102 - 8 0.9980 - 9 1.1322 - 10 1.1707 - 11 1.2247 - 12 1.3940 - 13 1.4559 - 14 2.0196 - 15 2.0477 + 1 -20.5498 + 2 -1.3542 + 3 -0.7336 + 4 -0.5482 + 5 -0.4958 + 6 0.2006 + 7 0.3102 + 8 0.9980 + 9 1.1322 + 10 1.1707 + 11 1.2247 + 12 1.3940 + 13 1.4559 + 14 2.0196 + 15 2.0477 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.354185D+00 - MO Center= -1.0D-01, 5.3D-14, -4.8D-02, r^2= 4.9D-01 + MO Center= -1.0D-01, 2.0D-14, -4.8D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475758 1 O s 6 0.422601 1 O s 1 -0.210201 1 O s 16 0.179496 2 H s Vector 3 Occ=2.000000D+00 E=-7.336166D-01 - MO Center= 1.1D-01, -4.0D-14, -6.5D-02, r^2= 7.5D-01 + MO Center= 1.1D-01, -3.3D-14, -6.5D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501581 1 O px 7 0.287068 1 O px 16 -0.252172 2 H s 18 0.210935 3 H s Vector 4 Occ=2.000000D+00 E=-5.482490D-01 - MO Center= 4.1D-02, -1.0D-13, 1.6D-01, r^2= 7.1D-01 + MO Center= 4.1D-02, 5.2D-14, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.562117 1 O pz 9 0.420089 1 O pz 6 0.288818 1 O s 18 -0.161860 3 H s Vector 5 Occ=2.000000D+00 E=-4.957502D-01 - MO Center= -1.7D-02, -1.5D-13, 8.9D-02, r^2= 6.0D-01 + MO Center= -1.7D-02, -2.1D-13, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639342 1 O py 8 0.511797 1 O py Vector 6 Occ=0.000000D+00 E= 2.006228D-01 - MO Center= 5.7D-01, 8.2D-14, -5.5D-01, r^2= 2.3D+00 + MO Center= 5.7D-01, -6.7D-15, -5.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.317647 1 O s 19 -1.222390 3 H s @@ -103314,7 +104194,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.234041 1 O px 5 -0.199547 1 O pz Vector 7 Occ=0.000000D+00 E= 3.101558D-01 - MO Center= -6.2D-01, 3.2D-14, -5.6D-01, r^2= 2.5D+00 + MO Center= -6.2D-01, 2.6D-14, -5.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.861103 2 H s 19 -0.918499 3 H s @@ -103322,7 +104202,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.288240 1 O px Vector 8 Occ=0.000000D+00 E= 9.979722D-01 - MO Center= 7.3D-01, -5.9D-14, -3.4D-01, r^2= 1.1D+00 + MO Center= 7.3D-01, 6.4D-15, -3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.188380 3 H s 19 -0.955593 3 H s @@ -103331,23 +104211,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.179601 1 O pz 3 -0.174736 1 O px Vector 9 Occ=0.000000D+00 E= 1.132235D+00 - MO Center= 2.0D-01, 2.0D-13, 4.0D-01, r^2= 1.2D+00 + MO Center= 2.0D-01, 1.9D-13, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948752 1 O s 9 0.900283 1 O pz 16 0.647878 2 H s 2 -0.642371 1 O s - 7 0.631965 1 O px 5 -0.631692 1 O pz + 5 -0.631692 1 O pz 7 0.631965 1 O px 19 -0.282589 3 H s 13 -0.263874 1 O dyy 15 -0.258172 1 O dzz 10 -0.168228 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.170715D+00 - MO Center= -9.9D-03, 1.6D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -9.9D-03, 1.1D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036038 1 O py 4 -0.962833 1 O py Vector 11 Occ=0.000000D+00 E= 1.224693D+00 - MO Center= -3.8D-01, -1.7D-13, 2.1D-01, r^2= 9.1D-01 + MO Center= -3.8D-01, -1.3D-13, 2.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.289561 1 O s 7 -0.998224 1 O px @@ -103357,7 +104237,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.187538 3 H s Vector 12 Occ=0.000000D+00 E= 1.393952D+00 - MO Center= 2.6D-01, -1.4D-13, -2.1D-01, r^2= 1.2D+00 + MO Center= 2.6D-01, -5.4D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.674950 1 O s 2 -1.060643 1 O s @@ -103367,7 +104247,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.294794 2 H s 15 -0.286806 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.455926D+00 - MO Center= -5.9D-01, -6.1D-14, -2.2D-01, r^2= 1.1D+00 + MO Center= -5.9D-01, -2.9D-14, -2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.628680 1 O s 17 -1.596736 2 H s @@ -103377,13 +104257,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.328920 2 H s 15 -0.308418 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.019609D+00 - MO Center= -3.4D-03, 3.0D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -3.4D-03, 3.2D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.698950 1 O dxy 14 0.335869 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.047666D+00 - MO Center= -6.2D-03, 4.9D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -6.2D-03, 4.4D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013093 1 O dzz 13 -0.533523 1 O dyy @@ -103396,9 +104276,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.681069049304 0.000000000000 0.725285582875 - 0.000000000000 6.341971565081 0.000000000000 - 0.725285582875 0.000000000000 4.660902515776 + 1.681069049096 0.000000000000 0.725285582935 + 0.000000000000 6.341971564710 0.000000000000 + 0.725285582935 0.000000000000 4.660902515614 Mulliken analysis of the total density -------------------------------------- @@ -103421,7 +104301,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.792987 0.000000 0.109536 2 2 0 0 -2.700419 0.000000 4.621070 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.261131 0.000000 -0.685308 2 0 2 0 -5.348041 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -103439,19 +104319,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7989133217 A.U. + Dipole moment 0.7989133216 A.U. DMX 0.0971275623 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7929872207 DMZEFC 0.0000000000 + DMZ -0.7929872206 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7989133217 A.U. + Total dipole 0.7989133216 A.U. - Dipole moment 2.0306504623 Debye(s) + Dipole moment 2.0306504622 Debye(s) DMX 0.2468755045 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0155877022 DMZEFC 0.0000000000 + DMZ -2.0155877021 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0306504623 DEBYE(S) + Total dipole 2.0306504622 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -103469,8 +104349,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -103484,7 +104364,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 58.5s + Forming initial guess at 112.8s Loading old vectors from job with title : @@ -103492,7 +104372,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 58.5s + Starting SCF solution at 112.8s @@ -103507,75 +104387,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9685451046 8.86D-02 3.36D-02 54.9 - 2 -75.9690407138 4.63D-03 1.98D-03 54.9 - 3 -75.9690427502 3.90D-06 2.28D-06 55.0 - 4 -75.9690427502 6.15D-08 2.64D-08 55.0 + 1 -75.9685451046 8.86D-02 3.36D-02 111.9 + 2 -75.9690407138 4.63D-03 1.98D-03 112.0 + 3 -75.9690427502 3.90D-06 2.28D-06 112.1 + 4 -75.9690427502 6.15D-08 2.64D-08 112.2 Final RHF results ------------------ - Total SCF energy = -75.969042750186 - One-electron energy = -123.381915656766 - Two-electron energy = 38.030491091196 - Nuclear repulsion energy = 9.382381815384 + Total SCF energy = -75.969042750165 + One-electron energy = -123.381915657727 + Two-electron energy = 38.030491091611 + Nuclear repulsion energy = 9.382381815951 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5457 - 2 -1.3469 - 3 -0.7403 - 4 -0.5353 - 5 -0.4922 - 6 0.1987 - 7 0.3098 - 8 0.9898 - 9 1.1414 - 10 1.1731 - 11 1.2291 - 12 1.3807 - 13 1.4566 - 14 2.0166 - 15 2.0656 + 1 -20.5457 + 2 -1.3469 + 3 -0.7403 + 4 -0.5353 + 5 -0.4922 + 6 0.1987 + 7 0.3098 + 8 0.9898 + 9 1.1414 + 10 1.1731 + 11 1.2291 + 12 1.3807 + 13 1.4566 + 14 2.0166 + 15 2.0656 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.346899D+00 - MO Center= -1.1D-01, 5.3D-14, -3.7D-02, r^2= 4.9D-01 + MO Center= -1.1D-01, 8.0D-15, -3.7D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476257 1 O s 6 0.426800 1 O s 1 -0.210772 1 O s 16 0.177431 2 H s Vector 3 Occ=2.000000D+00 E=-7.403163D-01 - MO Center= 1.1D-01, -3.9D-14, -6.1D-02, r^2= 7.6D-01 + MO Center= 1.1D-01, -3.8D-14, -6.1D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500813 1 O px 7 0.285438 1 O px 16 -0.251722 2 H s 18 0.216067 3 H s Vector 4 Occ=2.000000D+00 E=-5.353017D-01 - MO Center= 3.7D-02, -1.1D-13, 1.6D-01, r^2= 7.0D-01 + MO Center= 3.7D-02, 7.0D-14, 1.6D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.571342 1 O pz 9 0.433695 1 O pz 6 0.275705 1 O s 18 -0.151691 3 H s Vector 5 Occ=2.000000D+00 E=-4.922388D-01 - MO Center= -1.7D-02, -1.4D-13, 8.5D-02, r^2= 6.0D-01 + MO Center= -1.7D-02, -1.3D-13, 8.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638212 1 O py 8 0.513092 1 O py Vector 6 Occ=0.000000D+00 E= 1.987348D-01 - MO Center= 6.0D-01, 7.9D-14, -4.9D-01, r^2= 2.4D+00 + MO Center= 6.0D-01, -1.4D-14, -4.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.318511 1 O s 19 -1.227614 3 H s @@ -103583,7 +104463,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.236247 1 O px 5 -0.191815 1 O pz Vector 7 Occ=0.000000D+00 E= 3.097938D-01 - MO Center= -6.6D-01, 3.4D-14, -5.1D-01, r^2= 2.5D+00 + MO Center= -6.6D-01, 2.8D-14, -5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.853018 2 H s 19 -0.895465 3 H s @@ -103591,7 +104471,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.284430 1 O px Vector 8 Occ=0.000000D+00 E= 9.897956D-01 - MO Center= 7.4D-01, -8.2D-14, -3.9D-01, r^2= 1.1D+00 + MO Center= 7.4D-01, 1.4D-14, -3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.178664 3 H s 19 -0.964000 3 H s @@ -103600,7 +104480,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.184818 1 O px Vector 9 Occ=0.000000D+00 E= 1.141392D+00 - MO Center= 1.8D-01, 1.9D-13, 4.0D-01, r^2= 1.1D+00 + MO Center= 1.8D-01, 1.8D-13, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.916354 1 O pz 6 0.786127 1 O s @@ -103610,13 +104490,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.159783 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.173057D+00 - MO Center= -9.9D-03, 2.0D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -9.9D-03, 3.6D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035448 1 O py 4 -0.963585 1 O py Vector 11 Occ=0.000000D+00 E= 1.229099D+00 - MO Center= -3.9D-01, -1.8D-13, 2.3D-01, r^2= 9.2D-01 + MO Center= -3.9D-01, -1.3D-13, 2.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.534946 1 O s 16 -1.017868 2 H s @@ -103626,7 +104506,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.163832 3 H s Vector 12 Occ=0.000000D+00 E= 1.380705D+00 - MO Center= 3.0D-01, -1.3D-13, -1.9D-01, r^2= 1.3D+00 + MO Center= 3.0D-01, -5.6D-14, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.700002 1 O s 2 -1.119471 1 O s @@ -103636,7 +104516,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.304578 1 O dzz 13 -0.270380 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.456648D+00 - MO Center= -6.1D-01, -5.7D-14, -1.7D-01, r^2= 1.1D+00 + MO Center= -6.1D-01, -2.6D-14, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.515616 1 O s 17 -1.580247 2 H s @@ -103646,13 +104526,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.307195 1 O dzz 5 0.305472 1 O pz Vector 14 Occ=0.000000D+00 E= 2.016603D+00 - MO Center= -4.4D-03, 2.8D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -4.4D-03, 2.9D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.713679 1 O dxy 14 0.250314 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.065615D+00 - MO Center= -6.8D-03, 5.8D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= -6.8D-03, 4.6D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999836 1 O dzz 13 -0.615728 1 O dyy @@ -103665,9 +104545,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.408672479106 0.000000000000 0.711554276073 - 0.000000000000 6.420240312550 0.000000000000 - 0.711554276073 0.000000000000 5.011567833444 + 1.408672478933 0.000000000000 0.711554276119 + 0.000000000000 6.420240311885 0.000000000000 + 0.711554276119 0.000000000000 5.011567832952 Mulliken analysis of the total density -------------------------------------- @@ -103683,14 +104563,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.110697 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.744056 0.000000 0.182560 2 2 0 0 -2.479971 0.000000 4.969013 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.270711 0.000000 -0.673255 2 0 2 0 -5.354724 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -103715,12 +104595,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7522456805 A.U. - Dipole moment 1.9120322536 Debye(s) - DMX 0.2813670498 DMXEFC 0.0000000000 + Dipole moment 1.9120322535 Debye(s) + DMX 0.2813670499 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8912165191 DMZEFC 0.0000000000 + DMZ -1.8912165190 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9120322536 DEBYE(S) + Total dipole 1.9120322535 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -103738,8 +104618,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -103753,7 +104633,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 58.6s + Forming initial guess at 113.0s Loading old vectors from job with title : @@ -103761,7 +104641,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 58.6s + Starting SCF solution at 113.0s @@ -103776,75 +104656,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9640212770 9.10D-02 3.41D-02 55.0 - 2 -75.9645463959 6.32D-03 2.34D-03 55.1 - 3 -75.9645509176 2.83D-05 1.15D-05 55.1 - 4 -75.9645509176 3.43D-08 1.41D-08 55.1 + 1 -75.9640212769 9.10D-02 3.41D-02 112.2 + 2 -75.9645463959 6.32D-03 2.34D-03 112.3 + 3 -75.9645509175 2.83D-05 1.15D-05 112.3 + 4 -75.9645509176 3.43D-08 1.41D-08 112.4 Final RHF results ------------------ - Total SCF energy = -75.964550917628 - One-electron energy = -123.277510386546 - Two-electron energy = 38.004805378733 - Nuclear repulsion energy = 9.308154090185 + Total SCF energy = -75.964550917608 + One-electron energy = -123.277510387883 + Two-electron energy = 38.004805379301 + Nuclear repulsion energy = 9.308154090973 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5417 - 2 -1.3381 - 3 -0.7437 - 4 -0.5223 - 5 -0.4882 - 6 0.1949 - 7 0.3091 - 8 0.9687 - 9 1.1541 - 10 1.1757 - 11 1.2430 - 12 1.3742 - 13 1.4552 - 14 2.0149 - 15 2.0813 + 1 -20.5417 + 2 -1.3381 + 3 -0.7437 + 4 -0.5223 + 5 -0.4882 + 6 0.1949 + 7 0.3091 + 8 0.9687 + 9 1.1541 + 10 1.1757 + 11 1.2430 + 12 1.3742 + 13 1.4552 + 14 2.0149 + 15 2.0813 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.338056D+00 - MO Center= -1.1D-01, 5.3D-14, -2.6D-02, r^2= 5.0D-01 + MO Center= -1.1D-01, 9.6D-15, -2.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476561 1 O s 6 0.431869 1 O s 1 -0.211270 1 O s 16 0.174315 2 H s Vector 3 Occ=2.000000D+00 E=-7.437431D-01 - MO Center= 1.2D-01, -3.9D-14, -5.6D-02, r^2= 7.7D-01 + MO Center= 1.2D-01, -3.5D-14, -5.6D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499192 1 O px 7 0.284933 1 O px 16 -0.251257 2 H s 18 0.219671 3 H s Vector 4 Occ=2.000000D+00 E=-5.222527D-01 - MO Center= 3.3D-02, -1.1D-13, 1.5D-01, r^2= 6.9D-01 + MO Center= 3.3D-02, 7.4D-14, 1.5D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.579453 1 O pz 9 0.447048 1 O pz 6 0.260220 1 O s Vector 5 Occ=2.000000D+00 E=-4.881780D-01 - MO Center= -1.7D-02, -1.3D-13, 8.2D-02, r^2= 6.1D-01 + MO Center= -1.7D-02, -1.5D-13, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636968 1 O py 8 0.514510 1 O py Vector 6 Occ=0.000000D+00 E= 1.949191D-01 - MO Center= 6.4D-01, 7.6D-14, -4.4D-01, r^2= 2.4D+00 + MO Center= 6.4D-01, -1.4D-14, -4.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.311448 1 O s 19 -1.225697 3 H s @@ -103852,7 +104732,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.237498 1 O px 5 -0.183604 1 O pz Vector 7 Occ=0.000000D+00 E= 3.090865D-01 - MO Center= -7.0D-01, 3.5D-14, -4.6D-01, r^2= 2.6D+00 + MO Center= -7.0D-01, 2.8D-14, -4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.840887 2 H s 19 -0.874213 3 H s @@ -103860,7 +104740,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.281502 1 O px Vector 8 Occ=0.000000D+00 E= 9.686784D-01 - MO Center= 7.0D-01, -9.7D-14, -3.9D-01, r^2= 1.1D+00 + MO Center= 7.0D-01, 2.0D-14, -3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.132620 3 H s 19 -0.948102 3 H s @@ -103869,7 +104749,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.163148 1 O s 10 0.161475 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.154121D+00 - MO Center= 1.6D-01, 2.8D-13, 4.1D-01, r^2= 1.1D+00 + MO Center= 1.6D-01, 2.9D-13, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.929353 1 O pz 5 -0.787796 1 O pz @@ -103879,13 +104759,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.170306 1 O dxx 18 -0.158421 3 H s Vector 10 Occ=0.000000D+00 E= 1.175707D+00 - MO Center= -9.9D-03, 6.1D-14, 9.5D-02, r^2= 1.1D+00 + MO Center= -9.9D-03, -1.0D-13, 9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034794 1 O py 4 -0.964415 1 O py Vector 11 Occ=0.000000D+00 E= 1.242971D+00 - MO Center= -3.2D-01, -1.5D-13, 1.8D-01, r^2= 1.0D+00 + MO Center= -3.2D-01, -9.8D-14, 1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.712187 1 O s 16 -1.049688 2 H s @@ -103895,7 +104775,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.245087 2 H s 19 -0.232915 3 H s Vector 12 Occ=0.000000D+00 E= 1.374216D+00 - MO Center= 3.0D-01, -1.2D-13, -1.5D-01, r^2= 1.4D+00 + MO Center= 3.0D-01, -6.2D-14, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.662387 1 O s 2 -1.153994 1 O s @@ -103905,7 +104785,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.323888 1 O dzz 13 -0.309064 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.455209D+00 - MO Center= -6.1D-01, -5.3D-14, -1.2D-01, r^2= 1.1D+00 + MO Center= -6.1D-01, -2.4D-14, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.400431 1 O s 17 -1.560429 2 H s @@ -103915,13 +104795,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.295178 2 H s 5 0.243185 1 O pz Vector 14 Occ=0.000000D+00 E= 2.014878D+00 - MO Center= -5.2D-03, 2.7D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= -5.2D-03, 2.6D-14, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.722116 1 O dxy 14 0.183716 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.081329D+00 - MO Center= -7.6D-03, 6.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -7.6D-03, 4.7D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.980105 1 O dzz 13 -0.681646 1 O dyy @@ -103934,9 +104814,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.160881044353 0.000000000000 0.697822969135 - 0.000000000000 6.536007921253 0.000000000000 - 0.697822969135 0.000000000000 5.375126876899 + 1.160881044213 0.000000000000 0.697822969168 + 0.000000000000 6.536007920266 0.000000000000 + 0.697822969168 0.000000000000 5.375126876053 Mulliken analysis of the total density -------------------------------------- @@ -103952,14 +104832,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.125234 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.692280 0.000000 0.255584 2 2 0 0 -2.254491 0.000000 5.329749 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.280794 0.000000 -0.661201 2 0 2 0 -5.367134 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -104007,8 +104887,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -104022,7 +104902,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 58.8s + Forming initial guess at 113.3s Loading old vectors from job with title : @@ -104030,7 +104910,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 58.8s + Starting SCF solution at 113.3s @@ -104045,75 +104925,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9585164489 9.37D-02 3.39D-02 55.2 - 2 -75.9590888919 7.29D-03 3.38D-03 55.2 - 3 -75.9590963170 3.40D-05 1.60D-05 55.2 - 4 -75.9590963171 3.42D-08 1.88D-08 55.3 + 1 -75.9585164489 9.37D-02 3.39D-02 112.5 + 2 -75.9590888919 7.29D-03 3.38D-03 112.5 + 3 -75.9590963170 3.40D-05 1.60D-05 112.6 + 4 -75.9590963171 3.42D-08 1.88D-08 112.7 Final RHF results ------------------ - Total SCF energy = -75.959096317102 - One-electron energy = -123.127427860668 - Two-electron energy = 37.961572627837 - Nuclear repulsion energy = 9.206758915729 + Total SCF energy = -75.959096317085 + One-electron energy = -123.127427862379 + Two-electron energy = 37.961572628557 + Nuclear repulsion energy = 9.206758916737 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5377 - 2 -1.3277 - 3 -0.7438 - 4 -0.5094 - 5 -0.4835 - 6 0.1892 - 7 0.3081 - 8 0.9419 - 9 1.1657 - 10 1.1787 - 11 1.2606 - 12 1.3761 - 13 1.4538 - 14 2.0147 - 15 2.0948 + 1 -20.5377 + 2 -1.3277 + 3 -0.7438 + 4 -0.5094 + 5 -0.4835 + 6 0.1892 + 7 0.3081 + 8 0.9419 + 9 1.1657 + 10 1.1787 + 11 1.2606 + 12 1.3761 + 13 1.4538 + 14 2.0147 + 15 2.0948 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.327747D+00 - MO Center= -1.1D-01, 5.2D-14, -1.5D-02, r^2= 5.0D-01 + MO Center= -1.1D-01, 1.2D-14, -1.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476678 1 O s 6 0.437556 1 O s 1 -0.211690 1 O s 16 0.170260 2 H s Vector 3 Occ=2.000000D+00 E=-7.437733D-01 - MO Center= 1.2D-01, -3.8D-14, -4.8D-02, r^2= 7.8D-01 + MO Center= 1.2D-01, -3.4D-14, -4.8D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496792 1 O px 7 0.285829 1 O px 16 -0.250559 2 H s 18 0.222028 3 H s Vector 4 Occ=2.000000D+00 E=-5.093597D-01 - MO Center= 2.8D-02, -1.2D-13, 1.5D-01, r^2= 6.9D-01 + MO Center= 2.8D-02, 8.1D-14, 1.5D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.586766 1 O pz 9 0.460082 1 O pz 6 0.242399 1 O s Vector 5 Occ=2.000000D+00 E=-4.835363D-01 - MO Center= -1.7D-02, -1.1D-13, 7.8D-02, r^2= 6.1D-01 + MO Center= -1.7D-02, -1.6D-13, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635611 1 O py 8 0.516046 1 O py Vector 6 Occ=0.000000D+00 E= 1.891550D-01 - MO Center= 6.7D-01, 7.2D-14, -3.8D-01, r^2= 2.4D+00 + MO Center= 6.7D-01, -1.3D-14, -3.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.297967 1 O s 19 -1.215832 3 H s @@ -104121,15 +105001,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.236763 1 O px 5 -0.174455 1 O pz Vector 7 Occ=0.000000D+00 E= 3.081152D-01 - MO Center= -7.3D-01, 3.7D-14, -4.0D-01, r^2= 2.6D+00 + MO Center= -7.3D-01, 2.9D-14, -4.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.823386 2 H s 19 -0.856555 3 H s - 7 0.855218 1 O px 6 -0.785092 1 O s + 17 1.823386 2 H s 7 0.855218 1 O px + 19 -0.856555 3 H s 6 -0.785092 1 O s 3 0.279816 1 O px Vector 8 Occ=0.000000D+00 E= 9.418854D-01 - MO Center= 6.6D-01, -1.1D-13, -3.7D-01, r^2= 1.2D+00 + MO Center= 6.6D-01, 2.7D-14, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.084063 3 H s 19 -0.932664 3 H s @@ -104138,7 +105018,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.153635 1 O px Vector 9 Occ=0.000000D+00 E= 1.165675D+00 - MO Center= 1.2D-01, 4.8D-13, 4.1D-01, r^2= 1.1D+00 + MO Center= 1.2D-01, 5.0D-13, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.941199 1 O pz 5 -0.850649 1 O pz @@ -104148,23 +105028,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.176477 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.178711D+00 - MO Center= -1.0D-02, -1.7D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= -1.0D-02, -3.2D-13, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034074 1 O py 4 -0.965321 1 O py Vector 11 Occ=0.000000D+00 E= 1.260644D+00 - MO Center= -1.9D-01, -1.2D-13, 7.3D-02, r^2= 1.2D+00 + MO Center= -1.9D-01, -8.6D-14, 7.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927442 1 O s 16 -1.030505 2 H s - 7 -0.656163 1 O px 2 -0.653513 1 O s + 2 -0.653513 1 O s 7 -0.656163 1 O px 19 -0.460953 3 H s 18 0.431122 3 H s 12 -0.393483 1 O dxz 10 -0.354933 1 O dxx 3 -0.277062 1 O px 17 -0.202398 2 H s Vector 12 Occ=0.000000D+00 E= 1.376137D+00 - MO Center= 2.2D-01, -1.1D-13, -9.8D-02, r^2= 1.4D+00 + MO Center= 2.2D-01, -6.9D-14, -9.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.624321 1 O s 2 -1.190836 1 O s @@ -104174,7 +105054,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.427291 2 H s 16 0.365621 2 H s Vector 13 Occ=0.000000D+00 E= 1.453786D+00 - MO Center= -5.7D-01, -4.3D-14, -2.7D-02, r^2= 1.2D+00 + MO Center= -5.7D-01, -2.1D-14, -2.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.186822 1 O s 17 -1.517263 2 H s @@ -104184,13 +105064,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.266196 3 H s 16 0.197903 2 H s Vector 14 Occ=0.000000D+00 E= 2.014683D+00 - MO Center= -5.8D-03, 2.6D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= -5.8D-03, 2.3D-14, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.727047 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.094827D+00 - MO Center= -8.3D-03, 7.0D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -8.3D-03, 4.7D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.957958 1 O dzz 13 -0.732985 1 O dyy @@ -104203,9 +105083,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.937694745045 0.000000000000 0.684091662060 - 0.000000000000 6.689274391187 0.000000000000 - 0.684091662060 0.000000000000 5.751579646142 + 0.937694744935 0.000000000000 0.684091662080 + 0.000000000000 6.689274389853 0.000000000000 + 0.684091662080 0.000000000000 5.751579644918 Mulliken analysis of the total density -------------------------------------- @@ -104221,14 +105101,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.140729 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.637182 0.000000 0.328608 2 2 0 0 -2.021930 0.000000 5.703279 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.291155 0.000000 -0.649148 2 0 2 0 -5.385009 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -104276,8 +105156,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -104291,7 +105171,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 59.0s + Forming initial guess at 113.6s Loading old vectors from job with title : @@ -104299,7 +105179,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 59.0s + Starting SCF solution at 113.6s @@ -104314,75 +105194,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9519995959 9.66D-02 3.61D-02 55.3 - 2 -75.9526331044 8.18D-03 4.20D-03 55.3 - 3 -75.9526444244 4.33D-05 2.08D-05 55.4 - 4 -75.9526444246 3.09D-08 1.31D-08 55.4 + 1 -75.9519995959 9.66D-02 3.61D-02 112.8 + 2 -75.9526331044 8.18D-03 4.20D-03 112.8 + 3 -75.9526444244 4.33D-05 2.08D-05 112.9 + 4 -75.9526444245 3.09D-08 1.31D-08 113.0 Final RHF results ------------------ - Total SCF energy = -75.952644424553 - One-electron energy = -122.936184644441 - Two-electron energy = 37.902738447650 - Nuclear repulsion energy = 9.080801772238 + Total SCF energy = -75.952644424534 + One-electron energy = -122.936184646164 + Two-electron energy = 37.902738448406 + Nuclear repulsion energy = 9.080801773224 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5337 - 2 -1.3161 - 3 -0.7404 - 4 -0.4969 - 5 -0.4783 - 6 0.1815 - 7 0.3069 - 8 0.9149 - 9 1.1748 - 10 1.1821 - 11 1.2719 - 12 1.3849 - 13 1.4597 - 14 2.0162 - 15 2.1065 + 1 -20.5337 + 2 -1.3161 + 3 -0.7404 + 4 -0.4969 + 5 -0.4783 + 6 0.1815 + 7 0.3069 + 8 0.9149 + 9 1.1748 + 10 1.1821 + 11 1.2719 + 12 1.3849 + 13 1.4597 + 14 2.0162 + 15 2.1065 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.316100D+00 - MO Center= -1.1D-01, 5.1D-14, -4.3D-03, r^2= 5.1D-01 + MO Center= -1.1D-01, 1.4D-14, -4.3D-03, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476608 1 O s 6 0.443671 1 O s 1 -0.212039 1 O s 16 0.165433 2 H s Vector 3 Occ=2.000000D+00 E=-7.404228D-01 - MO Center= 1.2D-01, -3.8D-14, -4.0D-02, r^2= 8.0D-01 + MO Center= 1.2D-01, -3.2D-14, -4.0D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493620 1 O px 7 0.288230 1 O px 16 -0.249469 2 H s 18 0.223347 3 H s Vector 4 Occ=2.000000D+00 E=-4.968538D-01 - MO Center= 2.3D-02, -1.4D-13, 1.4D-01, r^2= 6.8D-01 + MO Center= 2.3D-02, 9.1D-14, 1.4D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.593471 1 O pz 9 0.472630 1 O pz 6 0.222206 1 O s Vector 5 Occ=2.000000D+00 E=-4.783030D-01 - MO Center= -1.7D-02, -9.3D-14, 7.5D-02, r^2= 6.1D-01 + MO Center= -1.7D-02, -1.9D-13, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634151 1 O py 8 0.517686 1 O py Vector 6 Occ=0.000000D+00 E= 1.815052D-01 - MO Center= 6.9D-01, 6.8D-14, -3.3D-01, r^2= 2.4D+00 + MO Center= 6.9D-01, -1.2D-14, -3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.279356 1 O s 19 -1.197944 3 H s @@ -104390,7 +105270,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.233319 1 O px 5 -0.163901 1 O pz Vector 7 Occ=0.000000D+00 E= 3.069154D-01 - MO Center= -7.5D-01, 3.7D-14, -3.4D-01, r^2= 2.7D+00 + MO Center= -7.5D-01, 2.9D-14, -3.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.799611 2 H s 7 0.865644 1 O px @@ -104398,7 +105278,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.279638 1 O px Vector 8 Occ=0.000000D+00 E= 9.148538D-01 - MO Center= 6.3D-01, -1.1D-13, -3.4D-01, r^2= 1.3D+00 + MO Center= 6.3D-01, 3.6D-14, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.044549 3 H s 19 -0.927457 3 H s @@ -104406,7 +105286,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.193104 1 O dxx 9 0.168340 1 O pz Vector 9 Occ=0.000000D+00 E= 1.174832D+00 - MO Center= 7.9D-02, 7.8D-13, 4.0D-01, r^2= 1.1D+00 + MO Center= 7.9D-02, 8.4D-13, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.952339 1 O pz 5 -0.888113 1 O pz @@ -104416,13 +105296,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.168140 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.182102D+00 - MO Center= -1.0D-02, -4.9D-13, 8.6D-02, r^2= 1.1D+00 + MO Center= -1.0D-02, -6.5D-13, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033297 1 O py 4 -0.966295 1 O py Vector 11 Occ=0.000000D+00 E= 1.271896D+00 - MO Center= -2.2D-02, -1.2D-13, -3.8D-02, r^2= 1.3D+00 + MO Center= -2.2D-02, -1.0D-13, -3.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.145985 1 O s 16 -0.936019 2 H s @@ -104432,17 +105312,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.336638 1 O px 9 -0.238259 1 O pz Vector 12 Occ=0.000000D+00 E= 1.384880D+00 - MO Center= -1.2D-02, -1.1D-13, -1.1D-01, r^2= 1.5D+00 + MO Center= -1.2D-02, -8.5D-14, -1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.732051 1 O s 2 -1.274682 1 O s 7 0.750575 1 O px 17 -0.731581 2 H s 19 -0.620221 3 H s 16 0.611313 2 H s 9 -0.531416 1 O pz 10 -0.421215 1 O dxx - 5 0.408274 1 O pz 15 -0.393774 1 O dzz + 5 0.408274 1 O pz 13 -0.392247 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.459741D+00 - MO Center= -4.2D-01, -1.8D-14, 1.3D-01, r^2= 1.3D+00 + MO Center= -4.2D-01, -9.5D-15, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.748926 1 O px 6 -1.702138 1 O s @@ -104452,13 +105332,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.183691 3 H s 12 0.177966 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.016189D+00 - MO Center= -6.3D-03, 2.6D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= -6.3D-03, 2.1D-14, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729865 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106488D+00 - MO Center= -8.9D-03, 7.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -8.9D-03, 4.9D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.936242 1 O dzz 13 -0.772050 1 O dyy @@ -104470,9 +105350,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.739113581183 0.000000000000 0.670360354849 - 0.000000000000 6.880039722354 0.000000000000 - 0.670360354849 0.000000000000 6.140926141171 + 0.739113580780 0.000000000000 0.670360354832 + 0.000000000000 6.880039721004 0.000000000000 + 0.670360354832 0.000000000000 6.140926140224 Mulliken analysis of the total density -------------------------------------- @@ -104488,14 +105368,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.157071 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.578301 0.000000 0.401632 2 2 0 0 -1.780391 0.000000 6.089602 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.301472 0.000000 -0.637095 2 0 2 0 -5.407909 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -104513,19 +105393,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5992521463 A.U. - DMX 0.1570710313 DMXEFC 0.0000000000 + Dipole moment 0.5992521462 A.U. + DMX 0.1570710314 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5783008092 DMZEFC 0.0000000000 + DMZ -0.5783008091 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5992521463 A.U. + Total dipole 0.5992521462 A.U. - Dipole moment 1.5231585391 Debye(s) - DMX 0.3992377568 DMXEFC 0.0000000000 + Dipole moment 1.5231585389 Debye(s) + DMX 0.3992377569 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4699051496 DMZEFC 0.0000000000 + DMZ -1.4699051493 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5231585391 DEBYE(S) + Total dipole 1.5231585389 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -104543,8 +105423,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -104558,7 +105438,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 59.1s + Forming initial guess at 113.9s Loading old vectors from job with title : @@ -104566,7 +105446,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 59.1s + Starting SCF solution at 113.9s @@ -104581,75 +105461,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9444100709 9.93D-02 3.79D-02 55.5 - 2 -75.9451142165 9.09D-03 5.23D-03 55.5 - 3 -75.9451308408 6.01D-05 2.69D-05 55.5 - 4 -75.9451308411 3.86D-08 1.63D-08 55.6 + 1 -75.9444100709 9.93D-02 3.79D-02 113.1 + 2 -75.9451142165 9.09D-03 5.23D-03 113.1 + 3 -75.9451308407 6.01D-05 2.69D-05 113.2 + 4 -75.9451308411 3.86D-08 1.63D-08 113.3 Final RHF results ------------------ - Total SCF energy = -75.945130841061 - One-electron energy = -122.708889980204 - Two-electron energy = 37.830353039783 - Nuclear repulsion energy = 8.933406099360 + Total SCF energy = -75.945130841052 + One-electron energy = -122.708889982217 + Two-electron energy = 37.830353040653 + Nuclear repulsion energy = 8.933406100513 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5295 - 2 -1.3033 - 3 -0.7338 - 4 -0.4849 - 5 -0.4725 - 6 0.1721 - 7 0.3055 - 8 0.8904 - 9 1.1823 - 10 1.1859 - 11 1.2725 - 12 1.3870 - 13 1.4863 - 14 2.0195 - 15 2.1168 + 1 -20.5295 + 2 -1.3033 + 3 -0.7338 + 4 -0.4849 + 5 -0.4725 + 6 0.1721 + 7 0.3055 + 8 0.8904 + 9 1.1823 + 10 1.1859 + 11 1.2725 + 12 1.3870 + 13 1.4863 + 14 2.0195 + 15 2.1168 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.303282D+00 - MO Center= -1.1D-01, 4.9D-14, 6.2D-03, r^2= 5.1D-01 + MO Center= -1.1D-01, 1.7D-14, 6.2D-03, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476355 1 O s 6 0.450091 1 O s 1 -0.212330 1 O s 16 0.160036 2 H s Vector 3 Occ=2.000000D+00 E=-7.338354D-01 - MO Center= 1.2D-01, -3.8D-14, -3.1D-02, r^2= 8.2D-01 + MO Center= 1.2D-01, -3.0D-14, -3.1D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489662 1 O px 7 0.292056 1 O px 16 -0.247902 2 H s 18 0.223804 3 H s Vector 4 Occ=2.000000D+00 E=-4.849360D-01 - MO Center= 1.8D-02, -1.5D-13, 1.3D-01, r^2= 6.7D-01 + MO Center= 1.8D-02, 1.1D-13, 1.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.599683 1 O pz 9 0.484476 1 O pz 6 0.199582 1 O s Vector 5 Occ=2.000000D+00 E=-4.724976D-01 - MO Center= -1.7D-02, -6.2D-14, 7.2D-02, r^2= 6.1D-01 + MO Center= -1.7D-02, -2.3D-13, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632614 1 O py 8 0.519401 1 O py Vector 6 Occ=0.000000D+00 E= 1.721224D-01 - MO Center= 7.0D-01, 6.2D-14, -2.8D-01, r^2= 2.4D+00 + MO Center= 7.0D-01, -1.2D-14, -2.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.256468 1 O s 19 -1.172754 3 H s @@ -104658,7 +105538,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.151494 1 O pz Vector 7 Occ=0.000000D+00 E= 3.054828D-01 - MO Center= -7.6D-01, 3.7D-14, -2.8D-01, r^2= 2.7D+00 + MO Center= -7.6D-01, 2.9D-14, -2.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.769219 2 H s 7 0.874797 1 O px @@ -104666,7 +105546,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.281108 1 O px Vector 8 Occ=0.000000D+00 E= 8.904294D-01 - MO Center= 6.1D-01, -1.2D-13, -3.0D-01, r^2= 1.4D+00 + MO Center= 6.1D-01, 4.9D-14, -3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.014547 3 H s 19 -0.931656 3 H s @@ -104674,7 +105554,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.200279 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.182265D+00 - MO Center= 5.0D-02, 1.3D-12, 3.7D-01, r^2= 1.1D+00 + MO Center= 5.0D-02, 1.5D-12, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.964675 1 O pz 5 -0.911638 1 O pz @@ -104684,13 +105564,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.153082 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.185894D+00 - MO Center= -1.0D-02, -9.9D-13, 8.1D-02, r^2= 1.1D+00 + MO Center= -1.0D-02, -1.3D-12, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032476 1 O py 4 -0.967317 1 O py Vector 11 Occ=0.000000D+00 E= 1.272511D+00 - MO Center= 1.0D-01, -1.1D-13, -9.3D-02, r^2= 1.3D+00 + MO Center= 1.0D-01, -1.4D-13, -9.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.233214 1 O s 2 -0.859466 1 O s @@ -104700,17 +105580,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.264195 1 O pz 13 -0.235653 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.386953D+00 - MO Center= -3.1D-01, -1.3D-13, -1.5D-01, r^2= 1.5D+00 + MO Center= -3.1D-01, -1.1D-13, -1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.908267 1 O s 2 -1.353185 1 O s 17 -1.069452 2 H s 16 0.677038 2 H s - 9 -0.441164 1 O pz 15 -0.429869 1 O dzz - 13 -0.429029 1 O dyy 19 -0.402191 3 H s - 10 -0.400928 1 O dxx 18 -0.362225 3 H s + 9 -0.441164 1 O pz 13 -0.429029 1 O dyy + 15 -0.429869 1 O dzz 10 -0.400928 1 O dxx + 19 -0.402191 3 H s 18 -0.362225 3 H s Vector 13 Occ=0.000000D+00 E= 1.486279D+00 - MO Center= -1.9D-01, 8.6D-15, 2.7D-01, r^2= 1.3D+00 + MO Center= -1.9D-01, 5.1D-15, 2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.941066 1 O px 17 1.095665 2 H s @@ -104720,13 +105600,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.343347 2 H s Vector 14 Occ=0.000000D+00 E= 2.019484D+00 - MO Center= -6.6D-03, 2.5D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= -6.6D-03, 1.8D-14, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731336 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.116777D+00 - MO Center= -9.4D-03, 7.5D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -9.4D-03, 5.0D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.916652 1 O dzz 13 -0.801204 1 O dyy @@ -104738,9 +105618,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.565137552765 0.000000000000 0.656629047502 - 0.000000000000 7.108303914753 0.000000000000 - 0.656629047502 0.000000000000 6.543166361988 + 0.565137552427 0.000000000000 0.656629047472 + 0.000000000000 7.108303913066 0.000000000000 + 0.656629047472 0.000000000000 6.543166360638 Mulliken analysis of the total density -------------------------------------- @@ -104756,14 +105636,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.174009 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.515251 0.000000 0.474656 2 2 0 0 -1.528494 0.000000 6.488719 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.311332 0.000000 -0.625041 2 0 2 0 -5.435252 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -104784,16 +105664,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.5438412177 A.U. DMX 0.1740091858 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5152514662 DMZEFC 0.0000000000 + DMZ -0.5152514660 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.5438412177 A.U. - Dipole moment 1.3823169426 Debye(s) - DMX 0.4422905764 DMXEFC 0.0000000000 + Dipole moment 1.3823169424 Debye(s) + DMX 0.4422905765 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3096484933 DMZEFC 0.0000000000 + DMZ -1.3096484930 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3823169426 DEBYE(S) + Total dipole 1.3823169424 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -104811,8 +105691,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -104826,7 +105706,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 59.3s + Forming initial guess at 114.2s Loading old vectors from job with title : @@ -104834,7 +105714,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 59.3s + Starting SCF solution at 114.2s @@ -104849,75 +105729,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9356945434 1.02D-01 4.21D-02 55.6 - 2 -75.9364742940 1.00D-02 6.34D-03 55.6 - 3 -75.9364983730 8.13D-05 3.25D-05 55.7 - 4 -75.9364983737 4.55D-08 1.85D-08 55.7 + 1 -75.9356945434 1.02D-01 4.21D-02 113.3 + 2 -75.9364742941 1.00D-02 6.34D-03 113.4 + 3 -75.9364983730 8.13D-05 3.25D-05 113.5 + 4 -75.9364983737 4.55D-08 1.85D-08 113.6 Final RHF results ------------------ - Total SCF energy = -75.936498373689 - One-electron energy = -122.450837259296 - Two-electron energy = 37.746352488822 - Nuclear repulsion energy = 8.767986396784 + Total SCF energy = -75.936498373696 + One-electron energy = -122.450837261585 + Two-electron energy = 37.746352489796 + Nuclear repulsion energy = 8.767986398093 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5253 - 2 -1.2895 - 3 -0.7243 - 4 -0.4738 - 5 -0.4662 - 6 0.1612 - 7 0.3038 - 8 0.8699 - 9 1.1886 - 10 1.1901 - 11 1.2653 - 12 1.3771 - 13 1.5322 - 14 2.0246 - 15 2.1261 + 1 -20.5253 + 2 -1.2895 + 3 -0.7243 + 4 -0.4738 + 5 -0.4662 + 6 0.1612 + 7 0.3038 + 8 0.8699 + 9 1.1886 + 10 1.1901 + 11 1.2653 + 12 1.3771 + 13 1.5322 + 14 2.0246 + 15 2.1261 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.289503D+00 - MO Center= -1.0D-01, 4.5D-14, 1.6D-02, r^2= 5.2D-01 + MO Center= -1.0D-01, 2.3D-14, 1.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475933 1 O s 6 0.456749 1 O s 1 -0.212584 1 O s 16 0.154271 2 H s Vector 3 Occ=2.000000D+00 E=-7.242696D-01 - MO Center= 1.1D-01, -3.7D-14, -2.1D-02, r^2= 8.5D-01 + MO Center= 1.1D-01, -2.9D-14, -2.1D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484905 1 O px 7 0.297040 1 O px 16 -0.245848 2 H s 18 0.223562 3 H s Vector 4 Occ=2.000000D+00 E=-4.737767D-01 - MO Center= 1.2D-02, -1.9D-13, 1.2D-01, r^2= 6.6D-01 + MO Center= 1.2D-02, 1.4D-13, 1.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.605445 1 O pz 9 0.495372 1 O pz 6 0.174477 1 O s Vector 5 Occ=2.000000D+00 E=-4.661817D-01 - MO Center= -1.7D-02, -7.8D-15, 6.9D-02, r^2= 6.1D-01 + MO Center= -1.7D-02, -3.0D-13, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631040 1 O py 8 0.521145 1 O py Vector 6 Occ=0.000000D+00 E= 1.612425D-01 - MO Center= 7.0D-01, 5.8D-14, -2.3D-01, r^2= 2.4D+00 + MO Center= 7.0D-01, -1.2D-14, -2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.229721 1 O s 19 -1.141614 3 H s @@ -104925,7 +105805,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.217970 1 O px 18 -0.173182 3 H s Vector 7 Occ=0.000000D+00 E= 3.037820D-01 - MO Center= -7.6D-01, 3.7D-14, -2.2D-01, r^2= 2.8D+00 + MO Center= -7.6D-01, 2.9D-14, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.732401 2 H s 7 0.882333 1 O px @@ -104933,7 +105813,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.284244 1 O px Vector 8 Occ=0.000000D+00 E= 8.698619D-01 - MO Center= 6.0D-01, -1.4D-13, -2.6D-01, r^2= 1.5D+00 + MO Center= 6.0D-01, 7.3D-14, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.992355 3 H s 19 -0.941990 3 H s @@ -104941,20 +105821,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.204711 1 O dxx 17 -0.174138 2 H s Vector 9 Occ=0.000000D+00 E= 1.188631D+00 - MO Center= 3.0D-02, 2.3D-12, 3.4D-01, r^2= 1.1D+00 + MO Center= 3.0D-02, 3.3D-12, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.977936 1 O pz 5 -0.928546 1 O pz 6 0.718580 1 O s 2 -0.373119 1 O s Vector 10 Occ=0.000000D+00 E= 1.190067D+00 - MO Center= -1.0D-02, -2.1D-12, 7.7D-02, r^2= 1.1D+00 + MO Center= -1.0D-02, -3.0D-12, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031632 1 O py 4 -0.968360 1 O py Vector 11 Occ=0.000000D+00 E= 1.265279D+00 - MO Center= 1.6D-01, -6.6D-14, -1.0D-01, r^2= 1.4D+00 + MO Center= 1.6D-01, -2.0D-13, -1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.178931 1 O s 2 -0.865973 1 O s @@ -104964,17 +105844,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.241328 1 O pz 15 -0.239419 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.377106D+00 - MO Center= -4.5D-01, -1.4D-13, -1.4D-01, r^2= 1.4D+00 + MO Center= -4.5D-01, -1.7D-13, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.988298 1 O s 2 -1.381792 1 O s 17 -1.206080 2 H s 16 0.640461 2 H s - 15 -0.444745 1 O dzz 13 -0.443063 1 O dyy - 10 -0.398972 1 O dxx 9 -0.358280 1 O pz - 3 0.356586 1 O px 18 -0.324173 3 H s + 13 -0.443063 1 O dyy 15 -0.444745 1 O dzz + 10 -0.398972 1 O dxx 3 0.356586 1 O px + 9 -0.358280 1 O pz 18 -0.324173 3 H s Vector 13 Occ=0.000000D+00 E= 1.532193D+00 - MO Center= -6.9D-02, 1.9D-14, 3.1D-01, r^2= 1.3D+00 + MO Center= -6.9D-02, 1.3D-14, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.972142 1 O px 17 0.889532 2 H s @@ -104984,13 +105864,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.197765 1 O s Vector 14 Occ=0.000000D+00 E= 2.024565D+00 - MO Center= -7.0D-03, 2.6D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -7.0D-03, 1.5D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731918 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.126105D+00 - MO Center= -9.8D-03, 7.4D-14, 9.0D-02, r^2= 6.1D-01 + MO Center= -9.8D-03, 5.6D-14, 9.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.899959 1 O dzz 13 -0.822472 1 O dyy @@ -105002,9 +105882,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.415766659793 0.000000000000 0.642897740018 - 0.000000000000 7.374066968385 0.000000000000 - 0.642897740018 0.000000000000 6.958300308592 + 0.415766659517 0.000000000000 0.642897739974 + 0.000000000000 7.374066966333 0.000000000000 + 0.642897739974 0.000000000000 6.958300306817 Mulliken analysis of the total density -------------------------------------- @@ -105020,17 +105900,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.191122 0.000000 0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.447776 0.000000 0.547680 2 2 0 0 -1.265803 0.000000 6.900630 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.320245 0.000000 -0.612988 2 0 2 0 -5.466362 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.323156 0.000000 0.404960 NWChem Property Module @@ -105045,19 +105925,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4868584138 A.U. - DMX 0.1911219705 DMXEFC 0.0000000000 + Dipole moment 0.4868584137 A.U. + DMX 0.1911219706 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4477761801 DMZEFC 0.0000000000 + DMZ -0.4477761800 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4868584138 A.U. + Total dipole 0.4868584137 A.U. - Dipole moment 1.2374800072 Debye(s) - DMX 0.4857872654 DMXEFC 0.0000000000 + Dipole moment 1.2374800070 Debye(s) + DMX 0.4857872656 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1381421269 DMZEFC 0.0000000000 + DMZ -1.1381421266 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.2374800072 DEBYE(S) + Total dipole 1.2374800070 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -105075,8 +105955,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -105090,7 +105970,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 59.4s + Forming initial guess at 114.5s Loading old vectors from job with title : @@ -105098,7 +105978,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 59.4s + Starting SCF solution at 114.5s @@ -105113,57 +105993,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7995276394 1.26D+00 6.66D-01 55.8 - 2 -75.9140330729 4.58D-01 1.75D-01 55.8 - 3 -75.9285126701 1.80D-01 6.39D-02 55.8 - 4 -75.9313079110 7.91D-03 3.45D-03 55.8 - 5 -75.9313144092 4.20D-05 2.08D-05 55.9 - 6 -75.9313144094 7.63D-08 4.14D-08 55.9 + 1 -75.7995276393 1.26D+00 6.66D-01 113.6 + 2 -75.9140330729 4.58D-01 1.75D-01 113.7 + 3 -75.9285126701 1.80D-01 6.39D-02 113.7 + 4 -75.9313079110 7.91D-03 3.45D-03 113.8 + 5 -75.9313144092 4.20D-05 2.08D-05 113.8 + 6 -75.9313144094 7.63D-08 4.14D-08 114.0 Final RHF results ------------------ - Total SCF energy = -75.931314409402 - One-electron energy = -121.777374743856 - Two-electron energy = 37.215843206438 - Nuclear repulsion energy = 8.630217128017 + Total SCF energy = -75.931314409400 + One-electron energy = -121.777374741706 + Two-electron energy = 37.215843205497 + Nuclear repulsion energy = 8.630217126809 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5942 - 2 -1.3457 - 3 -0.6520 - 4 -0.5721 - 5 -0.5088 - 6 0.1595 - 7 0.2766 - 8 0.9315 - 9 1.0614 - 10 1.1103 - 11 1.1570 - 12 1.3266 - 13 1.4442 - 14 2.0351 - 15 2.0595 + 1 -20.5942 + 2 -1.3457 + 3 -0.6520 + 4 -0.5721 + 5 -0.5088 + 6 0.1595 + 7 0.2766 + 8 0.9315 + 9 1.0614 + 10 1.1103 + 11 1.1570 + 12 1.3266 + 13 1.4442 + 14 2.0351 + 15 2.0595 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.345671D+00 - MO Center= -2.9D-02, 3.5D-14, -9.5D-02, r^2= 5.1D-01 + MO Center= -2.9D-02, 1.5D-14, -9.5D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465944 1 O s 6 0.445513 1 O s 1 -0.205698 1 O s 16 0.153025 2 H s Vector 3 Occ=2.000000D+00 E=-6.520481D-01 - MO Center= -6.3D-03, -1.3D-13, 7.0D-02, r^2= 8.1D-01 + MO Center= -6.3D-03, 2.0D-14, 7.0D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.464883 1 O pz 6 0.405233 1 O s @@ -105171,20 +106051,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.216013 1 O s Vector 4 Occ=2.000000D+00 E=-5.721128D-01 - MO Center= 8.1D-02, -4.3D-14, -1.0D-01, r^2= 8.3D-01 + MO Center= 8.1D-02, -4.8D-15, -1.0D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.532309 1 O px 7 0.364150 1 O px 19 0.243942 3 H s 18 0.227373 3 H s Vector 5 Occ=2.000000D+00 E=-5.087976D-01 - MO Center= -9.4D-03, -2.1D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= -9.4D-03, -1.9D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647478 1 O py 8 0.502787 1 O py Vector 6 Occ=0.000000D+00 E= 1.594815D-01 - MO Center= 2.8D-01, 9.9D-14, -8.6D-01, r^2= 1.9D+00 + MO Center= 2.8D-01, -3.0D-14, -8.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.016009 3 H s 6 -0.979600 1 O s @@ -105192,7 +106072,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.311615 1 O pz 7 -0.174747 1 O px Vector 7 Occ=0.000000D+00 E= 2.766479D-01 - MO Center= -3.0D-01, 1.9D-14, -8.0D-01, r^2= 2.1D+00 + MO Center= -3.0D-01, 1.1D-14, -8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.820341 2 H s 19 -1.217329 3 H s @@ -105200,7 +106080,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.313876 1 O px 9 0.211252 1 O pz Vector 8 Occ=0.000000D+00 E= 9.315404D-01 - MO Center= 5.4D-01, -1.8D-14, -6.5D-01, r^2= 1.3D+00 + MO Center= 5.4D-01, 1.1D-14, -6.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.285347 3 H s 18 -1.110189 3 H s @@ -105209,7 +106089,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.248797 1 O s 5 -0.246039 1 O pz Vector 9 Occ=0.000000D+00 E= 1.061413D+00 - MO Center= -2.0D-01, 9.8D-15, -3.2D-01, r^2= 1.4D+00 + MO Center= -2.0D-01, 3.7D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.168740 1 O s 16 1.069402 2 H s @@ -105219,7 +106099,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.224204 3 H s 5 0.219206 1 O pz Vector 10 Occ=0.000000D+00 E= 1.110250D+00 - MO Center= -9.8D-02, 4.9D-14, 5.0D-01, r^2= 1.1D+00 + MO Center= -9.8D-02, 1.1D-12, 5.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.950510 1 O s 2 -0.947076 1 O s @@ -105228,13 +106108,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.330396 1 O dxx 13 -0.303161 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.156970D+00 - MO Center= -7.9D-03, -4.0D-14, 1.5D-01, r^2= 1.1D+00 + MO Center= -7.9D-03, -9.7D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039957 1 O py 4 -0.957496 1 O py Vector 12 Occ=0.000000D+00 E= 1.326618D+00 - MO Center= -4.8D-02, -4.4D-15, 8.9D-02, r^2= 1.4D+00 + MO Center= -4.8D-02, 7.0D-15, 8.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.323553 1 O px 17 1.005747 2 H s @@ -105242,7 +106122,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.244103 2 H s 6 -0.200084 1 O s Vector 13 Occ=0.000000D+00 E= 1.444165D+00 - MO Center= -4.0D-02, -8.9D-14, -9.3D-02, r^2= 1.3D+00 + MO Center= -4.0D-02, -5.6D-14, -9.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.591168 1 O s 9 -1.487546 1 O pz @@ -105252,13 +106132,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.273043 1 O dxx 19 -0.202337 3 H s Vector 14 Occ=0.000000D+00 E= 2.035109D+00 - MO Center= -5.2D-03, 7.2D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -5.2D-03, 3.4D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.720505 1 O dyz 11 0.184798 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.059503D+00 - MO Center= -6.4D-03, 6.6D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -6.4D-03, -4.3D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.005699 1 O dxx 13 -0.583042 1 O dyy @@ -105267,13 +106147,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.223225045409 0.000000000000 0.606333805522 - 0.000000000000 7.275945726555 0.000000000000 - 0.606333805522 0.000000000000 2.052720681146 + 5.223225046462 0.000000000000 0.606333805775 + 0.000000000000 7.275945728592 0.000000000000 + 0.606333805775 0.000000000000 2.052720682130 Mulliken analysis of the total density -------------------------------------- @@ -105289,17 +106169,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.014812 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.130941 0.000000 -0.547680 2 2 0 0 -4.594663 0.000000 2.034924 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.157318 0.000000 -0.566992 2 0 2 0 -5.498062 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.345919 0.000000 4.700327 NWChem Property Module @@ -105312,17 +106192,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1310379832 A.U. - DMX 0.0148121844 DMXEFC 0.0000000000 + DMX 0.0148121843 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.1309409881 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1310379832 A.U. Dipole moment 2.8748335285 Debye(s) - DMX 0.0376491019 DMXEFC 0.0000000000 + DMX 0.0376491018 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.8745869898 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -105344,8 +106224,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -105359,7 +106239,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 59.6s + Forming initial guess at 114.8s Loading old vectors from job with title : @@ -105367,7 +106247,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 59.6s + Starting SCF solution at 114.8s @@ -105382,55 +106262,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9456387890 1.26D-01 5.40D-02 55.9 - 2 -75.9471841151 1.24D-02 6.96D-03 56.0 - 3 -75.9472111876 6.05D-05 4.53D-05 56.0 - 4 -75.9472111881 5.25D-08 1.96D-08 56.0 + 1 -75.9456387890 1.26D-01 5.40D-02 114.0 + 2 -75.9471841151 1.24D-02 6.96D-03 114.0 + 3 -75.9472111876 6.05D-05 4.53D-05 114.1 + 4 -75.9472111881 5.25D-08 1.96D-08 114.2 Final RHF results ------------------ - Total SCF energy = -75.947211188092 - One-electron energy = -122.088571347335 - Two-electron energy = 37.361401395432 - Nuclear repulsion energy = 8.779958763811 + Total SCF energy = -75.947211188084 + One-electron energy = -122.088571345282 + Two-electron energy = 37.361401394530 + Nuclear repulsion energy = 8.779958762668 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5890 - 2 -1.3510 - 3 -0.6469 - 4 -0.5877 - 5 -0.5083 - 6 0.1685 - 7 0.2830 - 8 0.9294 - 9 1.0931 - 10 1.1306 - 11 1.1581 - 12 1.3385 - 13 1.4645 - 14 2.0352 - 15 2.0435 + 1 -20.5890 + 2 -1.3510 + 3 -0.6469 + 4 -0.5877 + 5 -0.5083 + 6 0.1685 + 7 0.2830 + 8 0.9294 + 9 1.0931 + 10 1.1306 + 11 1.1581 + 12 1.3385 + 13 1.4645 + 14 2.0352 + 15 2.0435 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.350988D+00 - MO Center= -3.4D-02, 3.4D-14, -9.5D-02, r^2= 5.0D-01 + MO Center= -3.4D-02, 1.6D-14, -9.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466461 1 O s 6 0.441215 1 O s 1 -0.205872 1 O s 16 0.155133 2 H s Vector 3 Occ=2.000000D+00 E=-6.468790D-01 - MO Center= -1.8D-02, -1.3D-13, 1.0D-01, r^2= 7.6D-01 + MO Center= -1.8D-02, 8.7D-15, 1.0D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.470349 1 O pz 6 0.390877 1 O s @@ -105438,20 +106318,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.205220 1 O s 3 0.172569 1 O px Vector 4 Occ=2.000000D+00 E=-5.876969D-01 - MO Center= 9.7D-02, -4.5D-14, -1.1D-01, r^2= 8.4D-01 + MO Center= 9.7D-02, 1.3D-14, -1.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507243 1 O px 7 0.343051 1 O px 18 0.247847 3 H s 19 0.237308 3 H s Vector 5 Occ=2.000000D+00 E=-5.083148D-01 - MO Center= -9.7D-03, -2.1D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -9.7D-03, -2.0D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646277 1 O py 8 0.504055 1 O py Vector 6 Occ=0.000000D+00 E= 1.684553D-01 - MO Center= 2.9D-01, 1.0D-13, -8.6D-01, r^2= 1.9D+00 + MO Center= 2.9D-01, -3.1D-14, -8.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.046669 1 O s 19 -1.044734 3 H s @@ -105459,7 +106339,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.292922 1 O pz 7 0.177916 1 O px Vector 7 Occ=0.000000D+00 E= 2.829826D-01 - MO Center= -3.1D-01, 1.9D-14, -7.8D-01, r^2= 2.2D+00 + MO Center= -3.1D-01, 1.2D-14, -7.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.800614 2 H s 19 -1.179758 3 H s @@ -105467,7 +106347,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.318832 1 O px 9 0.200624 1 O pz Vector 8 Occ=0.000000D+00 E= 9.294133D-01 - MO Center= 4.6D-01, -7.3D-15, -5.5D-01, r^2= 1.4D+00 + MO Center= 4.6D-01, 3.2D-15, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.193978 3 H s 18 -1.047424 3 H s @@ -105477,7 +106357,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.189468 1 O pz 9 0.180637 1 O pz Vector 9 Occ=0.000000D+00 E= 1.093114D+00 - MO Center= 5.5D-02, 2.9D-13, 1.1D-01, r^2= 1.7D+00 + MO Center= 5.5D-02, 1.8D-13, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.014208 1 O s 2 -1.090033 1 O s @@ -105487,7 +106367,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.298097 3 H s 7 0.262670 1 O px Vector 10 Occ=0.000000D+00 E= 1.130608D+00 - MO Center= -2.5D-01, -4.7D-13, 9.1D-02, r^2= 1.0D+00 + MO Center= -2.5D-01, 1.4D-12, 9.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.982464 1 O s 5 -0.789999 1 O pz @@ -105497,13 +106377,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.245423 1 O px 10 -0.164861 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.158148D+00 - MO Center= -7.8D-03, 1.9D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -7.8D-03, -1.3D-12, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039361 1 O py 4 -0.958300 1 O py Vector 12 Occ=0.000000D+00 E= 1.338540D+00 - MO Center= -8.6D-02, -8.1D-15, 5.9D-02, r^2= 1.4D+00 + MO Center= -8.6D-02, 8.2D-15, 5.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.332703 1 O px 17 1.059121 2 H s @@ -105511,7 +106391,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.318345 1 O s 16 -0.276020 2 H s Vector 13 Occ=0.000000D+00 E= 1.464495D+00 - MO Center= -2.6D-02, -9.4D-14, -1.1D-01, r^2= 1.3D+00 + MO Center= -2.6D-02, -5.1D-14, -1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.748559 1 O s 9 -1.485593 1 O pz @@ -105521,13 +106401,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.308698 1 O dxx 19 -0.257357 3 H s Vector 14 Occ=0.000000D+00 E= 2.035199D+00 - MO Center= -4.0D-03, 8.4D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= -4.0D-03, 3.3D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.710611 1 O dyz 11 0.260888 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.043511D+00 - MO Center= -6.4D-03, -7.2D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -6.4D-03, -3.7D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.015174 1 O dxx 13 -0.497819 1 O dyy @@ -105536,13 +106416,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.729382255199 0.000000000000 0.596525731443 - 0.000000000000 7.016724722935 0.000000000000 - 0.596525731443 0.000000000000 2.287342467735 + 4.729382256234 0.000000000000 0.596525731684 + 0.000000000000 7.016724724788 0.000000000000 + 0.596525731684 0.000000000000 2.287342468555 Mulliken analysis of the total density -------------------------------------- @@ -105558,17 +106438,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.016265 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.108867 0.000000 -0.474656 2 2 0 0 -4.406630 0.000000 2.267724 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.155197 0.000000 -0.558382 2 0 2 0 -5.473623 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.494002 0.000000 4.251455 NWChem Property Module @@ -105581,7 +106461,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1089864148 A.U. DMX 0.0162647703 DMXEFC 0.0000000000 @@ -105613,8 +106493,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -105628,7 +106508,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 59.8s + Forming initial guess at 115.1s Loading old vectors from job with title : @@ -105636,7 +106516,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 59.8s + Starting SCF solution at 115.1s @@ -105651,64 +106531,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9598370412 1.17D-01 4.15D-02 56.1 - 2 -75.9611003328 9.98D-03 5.23D-03 56.1 - 3 -75.9611166044 4.69D-05 3.34D-05 56.1 - 4 -75.9611166047 3.29D-08 1.37D-08 56.2 + 1 -75.9598370412 1.17D-01 4.15D-02 114.3 + 2 -75.9611003328 9.98D-03 5.23D-03 114.3 + 3 -75.9611166044 4.69D-05 3.34D-05 114.4 + 4 -75.9611166047 3.29D-08 1.37D-08 114.5 Final RHF results ------------------ - Total SCF energy = -75.961116604700 - One-electron energy = -122.378173464888 - Two-electron energy = 37.496951078759 - Nuclear repulsion energy = 8.920105781428 + Total SCF energy = -75.961116604689 + One-electron energy = -122.378173462984 + Two-electron energy = 37.496951077920 + Nuclear repulsion energy = 8.920105780375 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5837 - 2 -1.3552 - 3 -0.6444 - 4 -0.6012 - 5 -0.5077 - 6 0.1770 - 7 0.2892 - 8 0.9283 - 9 1.1068 - 10 1.1594 - 11 1.1642 - 12 1.3513 - 13 1.4848 - 14 2.0252 - 15 2.0362 + 1 -20.5837 + 2 -1.3552 + 3 -0.6444 + 4 -0.6012 + 5 -0.5077 + 6 0.1770 + 7 0.2892 + 8 0.9283 + 9 1.1068 + 10 1.1594 + 11 1.1642 + 12 1.3513 + 13 1.4848 + 14 2.0252 + 15 2.0362 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.355152D+00 - MO Center= -3.9D-02, 3.2D-14, -9.4D-02, r^2= 5.0D-01 + MO Center= -3.9D-02, 1.8D-14, -9.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467492 1 O s 6 0.436881 1 O s 1 -0.206180 1 O s 16 0.157460 2 H s Vector 3 Occ=2.000000D+00 E=-6.443635D-01 - MO Center= -2.7D-02, -1.1D-13, 1.0D-01, r^2= 7.2D-01 + MO Center= -2.7D-02, -2.5D-14, 1.0D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.441539 1 O pz 6 0.356431 1 O s - 9 0.279101 1 O pz 3 0.278720 1 O px + 3 0.278720 1 O px 9 0.279101 1 O pz 16 -0.261167 2 H s 2 0.181636 1 O s 7 0.169852 1 O px 17 -0.157349 2 H s Vector 4 Occ=2.000000D+00 E=-6.012377D-01 - MO Center= 1.1D-01, -5.1D-14, -9.1D-02, r^2= 8.5D-01 + MO Center= 1.1D-01, 3.7D-14, -9.1D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.449174 1 O px 7 0.302116 1 O px @@ -105717,13 +106597,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.162293 1 O s Vector 5 Occ=2.000000D+00 E=-5.076581D-01 - MO Center= -1.0D-02, -2.8D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.0D-02, -1.9D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645186 1 O py 8 0.505220 1 O py Vector 6 Occ=0.000000D+00 E= 1.770181D-01 - MO Center= 3.0D-01, 1.0D-13, -8.5D-01, r^2= 2.0D+00 + MO Center= 3.0D-01, -2.8D-14, -8.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.111407 1 O s 19 -1.071589 3 H s @@ -105731,7 +106611,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.276126 1 O pz 7 0.179089 1 O px Vector 7 Occ=0.000000D+00 E= 2.891677D-01 - MO Center= -3.3D-01, 1.9D-14, -7.6D-01, r^2= 2.2D+00 + MO Center= -3.3D-01, 1.4D-14, -7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.786872 2 H s 19 -1.153024 3 H s @@ -105739,17 +106619,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.321365 1 O px 9 0.188297 1 O pz Vector 8 Occ=0.000000D+00 E= 9.283327D-01 - MO Center= 4.2D-01, -4.3D-15, -4.6D-01, r^2= 1.5D+00 + MO Center= 4.2D-01, 1.7D-15, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.101475 3 H s 18 -1.008921 3 H s 16 0.564982 2 H s 17 -0.515991 2 H s - 6 -0.425993 1 O s 12 0.285386 1 O dxz - 7 0.284270 1 O px 9 0.195313 1 O pz + 6 -0.425993 1 O s 7 0.284270 1 O px + 12 0.285386 1 O dxz 9 0.195313 1 O pz 5 -0.163408 1 O pz 2 0.161963 1 O s Vector 9 Occ=0.000000D+00 E= 1.106800D+00 - MO Center= 1.1D-01, 4.0D-13, 4.4D-01, r^2= 1.5D+00 + MO Center= 1.1D-01, 4.6D-13, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.204756 1 O s 2 -1.157093 1 O s @@ -105759,13 +106639,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.379110 1 O pz 15 -0.353513 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.159403D+00 - MO Center= -7.8D-03, -2.3D-12, 1.4D-01, r^2= 1.1D+00 + MO Center= -7.8D-03, 2.3D-12, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038830 1 O py 4 -0.959026 1 O py Vector 11 Occ=0.000000D+00 E= 1.164242D+00 - MO Center= -2.2D-01, 1.9D-12, -2.1D-01, r^2= 1.0D+00 + MO Center= -2.2D-01, -2.5D-12, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.867380 2 H s 5 0.749830 1 O pz @@ -105775,7 +106655,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.158402 1 O px Vector 12 Occ=0.000000D+00 E= 1.351303D+00 - MO Center= -1.4D-01, -1.3D-14, 2.3D-02, r^2= 1.3D+00 + MO Center= -1.4D-01, 8.7D-15, 2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.333851 1 O px 17 1.122017 2 H s @@ -105784,7 +106664,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.216031 1 O s Vector 13 Occ=0.000000D+00 E= 1.484785D+00 - MO Center= -1.1D-02, -9.4D-14, -1.3D-01, r^2= 1.3D+00 + MO Center= -1.1D-02, -5.3D-14, -1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.884552 1 O s 9 -1.468140 1 O pz @@ -105794,14 +106674,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.357227 1 O dxx 19 -0.307832 3 H s Vector 14 Occ=0.000000D+00 E= 2.025219D+00 - MO Center= -6.4D-03, 1.2D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -6.4D-03, -4.5D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.010690 1 O dxx 15 -0.565090 1 O dzz 13 -0.389505 1 O dyy 6 -0.155437 1 O s Vector 15 Occ=0.000000D+00 E= 2.036229D+00 - MO Center= -2.2D-03, 6.2D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= -2.2D-03, 5.0D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.689356 1 O dyz 11 0.374778 1 O dxy @@ -105809,13 +106689,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.260144600434 0.000000000000 0.586717657228 - 0.000000000000 6.795002580546 0.000000000000 - 0.586717657228 0.000000000000 2.534857980112 + 4.260144601447 0.000000000000 0.586717657458 + 0.000000000000 6.795002582190 0.000000000000 + 0.586717657458 0.000000000000 2.534857980743 Mulliken analysis of the total density -------------------------------------- @@ -105831,17 +106711,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.019450 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.080079 0.000000 -0.401632 2 2 0 0 -4.206410 0.000000 2.513317 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.155404 0.000000 -0.549773 2 0 2 0 -5.448110 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.645330 0.000000 3.825641 NWChem Property Module @@ -105854,19 +106734,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0802545557 A.U. + Dipole moment 1.0802545558 A.U. DMX 0.0194504100 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.0800794354 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0802545557 A.U. + Total dipole 1.0802545558 A.U. Dipole moment 2.7457539555 Debye(s) - DMX 0.0494383847 DMXEFC 0.0000000000 + DMX 0.0494383846 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7453088405 DMZEFC 0.0000000000 + DMZ -2.7453088406 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.7457539555 DEBYE(S) @@ -105886,8 +106766,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -105901,7 +106781,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 59.9s + Forming initial guess at 115.4s Loading old vectors from job with title : @@ -105909,7 +106789,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 59.9s + Starting SCF solution at 115.4s @@ -105924,55 +106804,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9716004376 1.09D-01 5.34D-02 56.2 - 2 -75.9726321974 7.94D-03 3.25D-03 56.2 - 3 -75.9726418829 3.76D-05 2.30D-05 56.3 - 4 -75.9726418830 2.50D-08 8.98D-09 56.3 + 1 -75.9716004376 1.09D-01 5.34D-02 114.6 + 2 -75.9726321974 7.94D-03 3.25D-03 114.6 + 3 -75.9726418829 3.76D-05 2.30D-05 114.7 + 4 -75.9726418830 2.50D-08 8.98D-09 114.8 Final RHF results ------------------ - Total SCF energy = -75.972641883042 - One-electron energy = -122.639855053837 - Two-electron energy = 37.620181341843 - Nuclear repulsion energy = 9.047031828952 + Total SCF energy = -75.972641883047 + One-electron energy = -122.639855052557 + Two-electron energy = 37.620181341289 + Nuclear repulsion energy = 9.047031828221 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5785 - 2 -1.3581 - 3 -0.6491 - 4 -0.6073 - 5 -0.5068 - 6 0.1849 - 7 0.2948 - 8 0.9315 - 9 1.1141 - 10 1.1607 - 11 1.1944 - 12 1.3647 - 13 1.5001 - 14 2.0070 - 15 2.0379 + 1 -20.5785 + 2 -1.3581 + 3 -0.6491 + 4 -0.6073 + 5 -0.5068 + 6 0.1849 + 7 0.2948 + 8 0.9315 + 9 1.1141 + 10 1.1607 + 11 1.1944 + 12 1.3647 + 13 1.5001 + 14 2.0070 + 15 2.0379 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.358085D+00 - MO Center= -4.5D-02, 3.0D-14, -9.1D-02, r^2= 4.9D-01 + MO Center= -4.5D-02, 1.9D-14, -9.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468868 1 O s 6 0.432780 1 O s 1 -0.206600 1 O s 16 0.159879 2 H s Vector 3 Occ=2.000000D+00 E=-6.491004D-01 - MO Center= -1.0D-02, -8.6D-14, 3.5D-02, r^2= 7.2D-01 + MO Center= -1.0D-02, -5.3D-14, 3.5D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.411968 1 O px 5 0.338692 1 O pz @@ -105981,7 +106861,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.160391 2 H s Vector 4 Occ=2.000000D+00 E=-6.073213D-01 - MO Center= 9.9D-02, -7.4D-14, -5.1D-03, r^2= 8.4D-01 + MO Center= 9.9D-02, 6.4D-14, -5.1D-03, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.387972 1 O pz 3 -0.322086 1 O px @@ -105990,13 +106870,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.199997 3 H s 2 0.153390 1 O s Vector 5 Occ=2.000000D+00 E=-5.067761D-01 - MO Center= -1.0D-02, -3.0D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.0D-02, -1.9D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644180 1 O py 8 0.506309 1 O py Vector 6 Occ=0.000000D+00 E= 1.848553D-01 - MO Center= 3.1D-01, 1.0D-13, -8.3D-01, r^2= 2.1D+00 + MO Center= 3.1D-01, -2.8D-14, -8.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.172494 1 O s 19 -1.096827 3 H s @@ -106004,7 +106884,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.261121 1 O pz 7 0.178803 1 O px Vector 7 Occ=0.000000D+00 E= 2.947930D-01 - MO Center= -3.4D-01, 1.9D-14, -7.4D-01, r^2= 2.3D+00 + MO Center= -3.4D-01, 1.6D-14, -7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.777058 2 H s 19 -1.133683 3 H s @@ -106012,7 +106892,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.321840 1 O px 9 0.174788 1 O pz Vector 8 Occ=0.000000D+00 E= 9.315130D-01 - MO Center= 4.0D-01, -3.9D-15, -3.8D-01, r^2= 1.5D+00 + MO Center= 4.0D-01, 1.5D-15, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.017671 3 H s 18 -0.990216 3 H s @@ -106022,7 +106902,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.152115 1 O pz Vector 9 Occ=0.000000D+00 E= 1.114077D+00 - MO Center= 1.1D-01, 4.0D-13, 5.2D-01, r^2= 1.4D+00 + MO Center= 1.1D-01, 5.6D-13, 5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.137274 1 O s 2 -1.114852 1 O s @@ -106032,13 +106912,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.353393 2 H s 16 0.320098 2 H s Vector 10 Occ=0.000000D+00 E= 1.160742D+00 - MO Center= -7.7D-03, -5.3D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -7.7D-03, -2.5D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038347 1 O py 4 -0.959691 1 O py Vector 11 Occ=0.000000D+00 E= 1.194401D+00 - MO Center= -1.5D-01, 1.5D-13, -2.6D-01, r^2= 1.1D+00 + MO Center= -1.5D-01, -1.0D-13, -2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.858385 2 H s 5 0.717586 1 O pz @@ -106048,7 +106928,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.265392 1 O s 3 -0.224164 1 O px Vector 12 Occ=0.000000D+00 E= 1.364675D+00 - MO Center= -2.0D-01, -1.8D-14, -1.5D-02, r^2= 1.3D+00 + MO Center= -2.0D-01, 9.0D-15, -1.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.326516 1 O px 17 1.184038 2 H s @@ -106057,7 +106937,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.301057 1 O s 5 -0.172128 1 O pz Vector 13 Occ=0.000000D+00 E= 1.500098D+00 - MO Center= 1.6D-03, -1.0D-13, -1.6D-01, r^2= 1.3D+00 + MO Center= 1.6D-03, -5.4D-14, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.007787 1 O s 9 -1.436695 1 O pz @@ -106067,14 +106947,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.422871 1 O dxx 19 -0.355700 3 H s Vector 14 Occ=0.000000D+00 E= 2.007013D+00 - MO Center= -6.6D-03, 2.9D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -6.6D-03, -3.3D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.982479 1 O dxx 15 -0.680270 1 O dzz 13 -0.257898 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.037943D+00 - MO Center= 4.6D-04, 6.9D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 4.6D-04, 5.4D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.636380 1 O dyz 11 0.563045 1 O dxy @@ -106082,13 +106962,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.815512081114 0.000000000000 0.576909582876 - 0.000000000000 6.610779299390 0.000000000000 - 0.576909582876 0.000000000000 2.795267218275 + 3.815512081362 0.000000000000 0.576909583078 + 0.000000000000 6.610779300515 0.000000000000 + 0.576909583078 0.000000000000 2.795267219152 Mulliken analysis of the total density -------------------------------------- @@ -106104,17 +106984,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.024046 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.046529 0.000000 -0.328608 2 2 0 0 -3.998637 0.000000 2.771705 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.157333 0.000000 -0.541163 2 0 2 0 -5.423283 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.797233 0.000000 3.422887 NWChem Property Module @@ -106127,7 +107007,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0468048380 A.U. DMX 0.0240461964 DMXEFC 0.0000000000 @@ -106136,12 +107016,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0468048380 A.U. - Dipole moment 2.6607326109 Debye(s) + Dipole moment 2.6607326108 Debye(s) DMX 0.0611197968 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6600305256 DMZEFC 0.0000000000 + DMZ -2.6600305255 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6607326109 DEBYE(S) + Total dipole 2.6607326108 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -106159,8 +107039,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -106174,7 +107054,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 60.1s + Forming initial guess at 115.7s Loading old vectors from job with title : @@ -106182,7 +107062,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 60.1s + Starting SCF solution at 115.7s @@ -106197,55 +107077,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9807375784 1.01D-01 5.55D-02 56.4 - 2 -75.9815832851 6.45D-03 3.11D-03 56.4 - 3 -75.9815892577 3.30D-05 1.50D-05 56.4 - 4 -75.9815892578 2.34D-08 1.00D-08 56.5 + 1 -75.9807375784 1.01D-01 5.55D-02 114.9 + 2 -75.9815832851 6.45D-03 3.11D-03 114.9 + 3 -75.9815892577 3.30D-05 1.50D-05 115.0 + 4 -75.9815892578 2.34D-08 1.00D-08 115.1 Final RHF results ------------------ - Total SCF energy = -75.981589257843 - One-electron energy = -122.867522364387 - Two-electron energy = 37.728787792284 - Nuclear repulsion energy = 9.157145314261 + Total SCF energy = -75.981589257842 + One-electron energy = -122.867522363308 + Two-electron energy = 37.728787791816 + Nuclear repulsion energy = 9.157145313650 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5733 - 2 -1.3597 - 3 -0.6621 - 4 -0.6042 - 5 -0.5056 - 6 0.1917 - 7 0.2996 - 8 0.9397 - 9 1.1197 - 10 1.1622 - 11 1.2152 - 12 1.3781 - 13 1.5044 - 14 1.9934 - 15 2.0395 + 1 -20.5733 + 2 -1.3597 + 3 -0.6621 + 4 -0.6042 + 5 -0.5056 + 6 0.1917 + 7 0.2996 + 8 0.9397 + 9 1.1197 + 10 1.1622 + 11 1.2152 + 12 1.3781 + 13 1.5044 + 14 1.9934 + 15 2.0395 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.359713D+00 - MO Center= -5.1D-02, 2.9D-14, -8.6D-02, r^2= 4.9D-01 + MO Center= -5.1D-02, 2.1D-14, -8.6D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470414 1 O s 6 0.429297 1 O s 1 -0.207114 1 O s 16 0.162179 2 H s Vector 3 Occ=2.000000D+00 E=-6.620735D-01 - MO Center= 2.3D-02, -6.3D-14, -3.4D-02, r^2= 7.4D-01 + MO Center= 2.3D-02, -5.6D-14, -3.4D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.477346 1 O px 7 0.294514 1 O px @@ -106253,7 +107133,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.199844 1 O s Vector 4 Occ=2.000000D+00 E=-6.042393D-01 - MO Center= 7.0D-02, -9.4D-14, 7.9D-02, r^2= 8.0D-01 + MO Center= 7.0D-02, 6.6D-14, 7.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.474022 1 O pz 9 0.335381 1 O pz @@ -106262,13 +107142,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.165543 3 H s Vector 5 Occ=2.000000D+00 E=-5.056347D-01 - MO Center= -1.1D-02, -3.0D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.1D-02, -2.0D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643238 1 O py 8 0.507346 1 O py Vector 6 Occ=0.000000D+00 E= 1.917390D-01 - MO Center= 3.3D-01, 1.0D-13, -8.0D-01, r^2= 2.1D+00 + MO Center= 3.3D-01, -2.7D-14, -8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.228350 1 O s 19 -1.120496 3 H s @@ -106276,7 +107156,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.247765 1 O pz 7 0.177685 1 O px Vector 7 Occ=0.000000D+00 E= 2.995839D-01 - MO Center= -3.6D-01, 1.9D-14, -7.2D-01, r^2= 2.3D+00 + MO Center= -3.6D-01, 1.7D-14, -7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.769677 2 H s 19 -1.118670 3 H s @@ -106284,7 +107164,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.320634 1 O px 9 0.160656 1 O pz Vector 8 Occ=0.000000D+00 E= 9.397113D-01 - MO Center= 3.9D-01, -5.1D-15, -3.1D-01, r^2= 1.5D+00 + MO Center= 3.9D-01, 1.8D-15, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.986428 3 H s 19 -0.943040 3 H s @@ -106293,7 +107173,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.281161 1 O dxz 9 -0.198655 1 O pz Vector 9 Occ=0.000000D+00 E= 1.119664D+00 - MO Center= 1.1D-01, 3.8D-13, 5.5D-01, r^2= 1.3D+00 + MO Center= 1.1D-01, 5.8D-13, 5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.037902 1 O s 2 -1.065881 1 O s @@ -106303,23 +107183,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.304144 2 H s 16 0.293058 2 H s Vector 10 Occ=0.000000D+00 E= 1.162161D+00 - MO Center= -7.6D-03, -4.1D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -7.6D-03, -3.7D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037897 1 O py 4 -0.960312 1 O py Vector 11 Occ=0.000000D+00 E= 1.215226D+00 - MO Center= -9.4D-02, 5.1D-14, -2.5D-01, r^2= 1.1D+00 + MO Center= -9.4D-02, -2.1D-15, -2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.844852 2 H s 5 0.691227 1 O pz 19 -0.637688 3 H s 7 0.624073 1 O px 18 0.444370 3 H s 6 0.431202 1 O s 2 -0.336175 1 O s 17 -0.325338 2 H s - 9 -0.275655 1 O pz 3 -0.275115 1 O px + 3 -0.275115 1 O px 9 -0.275655 1 O pz Vector 12 Occ=0.000000D+00 E= 1.378055D+00 - MO Center= -2.6D-01, -2.3D-14, -4.9D-02, r^2= 1.3D+00 + MO Center= -2.6D-01, 9.1D-15, -4.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.315461 1 O px 17 1.232780 2 H s @@ -106329,7 +107209,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.171725 1 O pz 13 0.166206 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.504362D+00 - MO Center= 8.9D-03, -1.1D-13, -2.1D-01, r^2= 1.3D+00 + MO Center= 8.9D-03, -6.5D-14, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.134885 1 O s 9 -1.393802 1 O pz @@ -106339,13 +107219,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.448863 1 O pz 19 -0.406169 3 H s Vector 14 Occ=0.000000D+00 E= 1.993381D+00 - MO Center= -6.6D-03, 2.1D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -6.6D-03, -1.6D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922679 1 O dxx 15 -0.794979 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.039505D+00 - MO Center= 4.2D-03, 6.7D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 4.2D-03, 6.3D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.483795 1 O dyz 11 0.891082 1 O dxy @@ -106353,13 +107233,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.395484697240 0.000000000000 0.567101508387 - 0.000000000000 6.464054879466 0.000000000000 - 0.567101508387 0.000000000000 3.068570182226 + 3.395484697501 0.000000000000 0.567101508579 + 0.000000000000 6.464054880392 0.000000000000 + 0.567101508579 0.000000000000 3.068570182891 Mulliken analysis of the total density -------------------------------------- @@ -106375,17 +107255,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.029750 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.009597 0.000000 -0.255584 2 2 0 0 -3.786856 0.000000 3.042886 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.160489 0.000000 -0.532554 2 0 2 0 -5.400617 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.947899 0.000000 3.043192 NWChem Property Module @@ -106398,7 +107278,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0100352019 A.U. DMX 0.0297495295 DMXEFC 0.0000000000 @@ -106430,8 +107310,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -106445,7 +107325,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 60.2s + Forming initial guess at 116.0s Loading old vectors from job with title : @@ -106453,7 +107333,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 60.2s + Starting SCF solution at 116.0s @@ -106468,55 +107348,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9872268921 9.36D-02 4.93D-02 56.5 - 2 -75.9879267109 5.56D-03 2.78D-03 56.5 - 3 -75.9879307543 2.93D-05 1.23D-05 56.6 - 4 -75.9879307544 2.35D-08 1.02D-08 56.6 + 1 -75.9872268921 9.36D-02 4.93D-02 115.1 + 2 -75.9879267109 5.56D-03 2.78D-03 115.2 + 3 -75.9879307543 2.93D-05 1.23D-05 115.3 + 4 -75.9879307544 2.35D-08 1.02D-08 115.4 Final RHF results ------------------ - Total SCF energy = -75.987930754433 - One-electron energy = -123.055646299206 - Two-electron energy = 37.820676493066 - Nuclear repulsion energy = 9.247039051707 + Total SCF energy = -75.987930754427 + One-electron energy = -123.055646298378 + Two-electron energy = 37.820676492705 + Nuclear repulsion energy = 9.247039051245 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5683 - 2 -1.3600 - 3 -0.6783 - 4 -0.5964 - 5 -0.5042 - 6 0.1975 - 7 0.3034 - 8 0.9529 - 9 1.1244 - 10 1.1637 - 11 1.2260 - 12 1.3905 - 13 1.4940 - 14 1.9891 - 15 2.0390 + 1 -20.5683 + 2 -1.3600 + 3 -0.6783 + 4 -0.5964 + 5 -0.5042 + 6 0.1975 + 7 0.3034 + 8 0.9529 + 9 1.1244 + 10 1.1637 + 11 1.2260 + 12 1.3905 + 13 1.4940 + 14 1.9891 + 15 2.0390 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.359971D+00 - MO Center= -5.6D-02, 2.8D-14, -8.0D-02, r^2= 4.9D-01 + MO Center= -5.6D-02, 2.2D-14, -8.0D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471968 1 O s 6 0.426835 1 O s 1 -0.207706 1 O s 16 0.164124 2 H s Vector 3 Occ=2.000000D+00 E=-6.782686D-01 - MO Center= 4.6D-02, -5.3D-14, -6.5D-02, r^2= 7.5D-01 + MO Center= 4.6D-02, -5.0D-14, -6.5D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496837 1 O px 7 0.302785 1 O px @@ -106524,7 +107404,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.164513 1 O pz 6 0.157561 1 O s Vector 4 Occ=2.000000D+00 E=-5.963589D-01 - MO Center= 5.2D-02, -1.0D-13, 1.2D-01, r^2= 7.6D-01 + MO Center= 5.2D-02, 6.0D-14, 1.2D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.510954 1 O pz 9 0.362400 1 O pz @@ -106532,13 +107412,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.176405 1 O s Vector 5 Occ=2.000000D+00 E=-5.042056D-01 - MO Center= -1.1D-02, -2.8D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -1.1D-02, -2.0D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642333 1 O py 8 0.508356 1 O py Vector 6 Occ=0.000000D+00 E= 1.975039D-01 - MO Center= 3.4D-01, 1.1D-13, -7.6D-01, r^2= 2.2D+00 + MO Center= 3.4D-01, -2.7D-14, -7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.277366 1 O s 19 -1.142469 3 H s @@ -106554,7 +107434,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.318124 1 O px Vector 8 Occ=0.000000D+00 E= 9.529434D-01 - MO Center= 4.0D-01, -7.7D-15, -2.5D-01, r^2= 1.5D+00 + MO Center= 4.0D-01, 2.7D-15, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.996130 3 H s 19 -0.879669 3 H s @@ -106564,7 +107444,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.152169 1 O pz Vector 9 Occ=0.000000D+00 E= 1.124419D+00 - MO Center= 1.1D-01, 3.7D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= 1.1D-01, 5.6D-13, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925618 1 O s 2 -1.016698 1 O s @@ -106574,13 +107454,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.303604 2 H s 17 -0.271932 2 H s Vector 10 Occ=0.000000D+00 E= 1.163661D+00 - MO Center= -7.5D-03, -3.7D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -7.5D-03, -3.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037464 1 O py 4 -0.960907 1 O py Vector 11 Occ=0.000000D+00 E= 1.225954D+00 - MO Center= -7.1D-02, 2.6D-14, -2.1D-01, r^2= 1.2D+00 + MO Center= -7.1D-02, 1.4D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.854440 2 H s 7 0.708845 1 O px @@ -106590,7 +107470,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.248566 1 O pz 17 -0.246282 2 H s Vector 12 Occ=0.000000D+00 E= 1.390522D+00 - MO Center= -3.0D-01, -2.7D-14, -6.9D-02, r^2= 1.3D+00 + MO Center= -3.0D-01, 1.0D-14, -6.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.310116 1 O px 17 1.254698 2 H s @@ -106600,7 +107480,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.185221 1 O dyy 9 0.175723 1 O pz Vector 13 Occ=0.000000D+00 E= 1.493970D+00 - MO Center= 9.6D-03, -1.1D-13, -2.7D-01, r^2= 1.3D+00 + MO Center= 9.6D-03, -9.0D-14, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.282259 1 O s 9 -1.340825 1 O pz @@ -106610,13 +107490,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.463287 3 H s 5 0.435532 1 O pz Vector 14 Occ=0.000000D+00 E= 1.989086D+00 - MO Center= -6.2D-03, 4.9D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -6.2D-03, 6.1D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.892626 1 O dzz 10 -0.833249 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.038998D+00 - MO Center= 6.0D-03, 5.6D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 6.0D-03, 6.2D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.317993 1 O dxy 14 1.122615 1 O dyz @@ -106624,13 +107504,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.000062448810 0.000000000000 0.557293433763 - 0.000000000000 6.354829320774 0.000000000000 - 0.557293433763 0.000000000000 3.354766871964 + 3.000062449082 0.000000000000 0.557293433943 + 0.000000000000 6.354829321475 0.000000000000 + 0.557293433943 0.000000000000 3.354766872393 Mulliken analysis of the total density -------------------------------------- @@ -106646,17 +107526,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.036318 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.970192 0.000000 -0.182560 2 2 0 0 -3.573435 0.000000 3.326860 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.164528 0.000000 -0.523944 2 0 2 0 -5.381299 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.096174 0.000000 2.686556 NWChem Property Module @@ -106669,7 +107549,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9708719023 A.U. DMX 0.0363184901 DMXEFC 0.0000000000 @@ -106681,7 +107561,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 2.4677288809 Debye(s) DMX 0.0923130917 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4660016469 DMZEFC 0.0000000000 + DMZ -2.4660016470 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.4677288809 DEBYE(S) @@ -106701,8 +107581,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -106716,7 +107596,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 60.4s + Forming initial guess at 116.3s Loading old vectors from job with title : @@ -106724,7 +107604,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 60.4s + Starting SCF solution at 116.3s @@ -106739,62 +107619,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9911799030 8.80D-02 4.23D-02 56.7 - 2 -75.9917701531 5.16D-03 2.47D-03 56.7 - 3 -75.9917733180 2.53D-05 1.03D-05 56.7 - 4 -75.9917733181 1.99D-08 9.51D-09 56.8 + 1 -75.9911799030 8.80D-02 4.23D-02 115.4 + 2 -75.9917701531 5.16D-03 2.47D-03 115.5 + 3 -75.9917733180 2.53D-05 1.03D-05 115.6 + 4 -75.9917733181 1.99D-08 9.51D-09 115.7 Final RHF results ------------------ - Total SCF energy = -75.991773318118 - One-electron energy = -123.199565303799 - Two-electron energy = 37.894125077079 - Nuclear repulsion energy = 9.313666908602 + Total SCF energy = -75.991773318111 + One-electron energy = -123.199565303276 + Two-electron energy = 37.894125076847 + Nuclear repulsion energy = 9.313666908318 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5636 - 2 -1.3588 - 3 -0.6946 - 4 -0.5862 - 5 -0.5025 - 6 0.2020 - 7 0.3062 - 8 0.9707 - 9 1.1283 - 10 1.1653 - 11 1.2267 - 12 1.4009 - 13 1.4718 - 14 1.9956 - 15 2.0354 + 1 -20.5636 + 2 -1.3588 + 3 -0.6946 + 4 -0.5862 + 5 -0.5025 + 6 0.2020 + 7 0.3062 + 8 0.9707 + 9 1.1283 + 10 1.1653 + 11 1.2267 + 12 1.4009 + 13 1.4718 + 14 1.9956 + 15 2.0354 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.358804D+00 - MO Center= -6.2D-02, 2.6D-14, -7.3D-02, r^2= 4.9D-01 + MO Center= -6.2D-02, 2.4D-14, -7.3D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473406 1 O s 6 0.425704 1 O s 1 -0.208352 1 O s 16 0.165496 2 H s Vector 3 Occ=2.000000D+00 E=-6.945611D-01 - MO Center= 5.9D-02, -4.8D-14, -7.8D-02, r^2= 7.5D-01 + MO Center= 5.9D-02, -4.6D-14, -7.8D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502753 1 O px 7 0.301980 1 O px 16 -0.251060 2 H s 18 0.193318 3 H s Vector 4 Occ=2.000000D+00 E=-5.862361D-01 - MO Center= 4.2D-02, -1.1D-13, 1.5D-01, r^2= 7.3D-01 + MO Center= 4.2D-02, 5.5D-14, 1.5D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.531224 1 O pz 9 0.380123 1 O pz @@ -106802,13 +107682,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.171703 1 O s Vector 5 Occ=2.000000D+00 E=-5.024595D-01 - MO Center= -1.1D-02, -2.4D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -1.1D-02, -2.0D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641441 1 O py 8 0.509366 1 O py Vector 6 Occ=0.000000D+00 E= 2.020189D-01 - MO Center= 3.6D-01, 1.1D-13, -7.1D-01, r^2= 2.3D+00 + MO Center= 3.6D-01, -2.7D-14, -7.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.318126 1 O s 19 -1.162434 3 H s @@ -106816,7 +107696,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.225315 1 O pz 7 0.175516 1 O px Vector 7 Occ=0.000000D+00 E= 3.061633D-01 - MO Center= -3.9D-01, 1.9D-14, -6.7D-01, r^2= 2.5D+00 + MO Center= -3.9D-01, 2.1D-14, -6.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.758659 2 H s 19 -1.091948 3 H s @@ -106824,7 +107704,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.314685 1 O px Vector 8 Occ=0.000000D+00 E= 9.706982D-01 - MO Center= 4.3D-01, -1.3D-14, -2.1D-01, r^2= 1.4D+00 + MO Center= 4.3D-01, 4.3D-15, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.020936 3 H s 19 -0.832631 3 H s @@ -106834,7 +107714,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.159621 1 O pz Vector 9 Occ=0.000000D+00 E= 1.128342D+00 - MO Center= 1.3D-01, 3.5D-13, 5.1D-01, r^2= 1.3D+00 + MO Center= 1.3D-01, 4.8D-13, 5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.791575 1 O s 2 -0.964111 1 O s @@ -106844,13 +107724,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.291010 1 O dxx 18 0.272533 3 H s Vector 10 Occ=0.000000D+00 E= 1.165252D+00 - MO Center= -7.4D-03, -3.5D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -7.4D-03, -2.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037031 1 O py 4 -0.961493 1 O py Vector 11 Occ=0.000000D+00 E= 1.226656D+00 - MO Center= -9.6D-02, 2.3D-14, -1.5D-01, r^2= 1.1D+00 + MO Center= -9.6D-02, -2.2D-15, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.891280 2 H s 7 0.765471 1 O px @@ -106860,7 +107740,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.181429 1 O dyy 17 -0.166028 2 H s Vector 12 Occ=0.000000D+00 E= 1.400871D+00 - MO Center= -3.0D-01, -3.0D-14, -6.6D-02, r^2= 1.2D+00 + MO Center= -3.0D-01, 1.4D-14, -6.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.320285 1 O px 17 1.223821 2 H s @@ -106870,7 +107750,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.183557 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.471830D+00 - MO Center= -7.8D-03, -1.0D-13, -3.3D-01, r^2= 1.3D+00 + MO Center= -7.8D-03, -1.3D-13, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.465866 1 O s 2 -1.316668 1 O s @@ -106880,14 +107760,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.453294 1 O pz 15 -0.432208 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.995639D+00 - MO Center= -5.3D-03, 9.9D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -5.3D-03, 2.7D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.961279 1 O dzz 10 -0.727627 1 O dxx 13 -0.190574 1 O dyy 6 -0.168431 1 O s Vector 15 Occ=0.000000D+00 E= 2.035436D+00 - MO Center= 3.5D-03, 4.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 3.5D-03, 4.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.570746 1 O dxy 14 0.729010 1 O dyz @@ -106895,13 +107775,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.629245335826 0.000000000000 0.547485359002 - 0.000000000000 6.283102623315 0.000000000000 - 0.547485359002 0.000000000000 3.653857287489 + 2.629245336104 0.000000000000 0.547485359171 + 0.000000000000 6.283102623763 0.000000000000 + 0.547485359171 0.000000000000 3.653857287659 Mulliken analysis of the total density -------------------------------------- @@ -106917,17 +107797,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.043589 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.928828 0.000000 -0.109536 2 2 0 0 -3.359649 0.000000 3.623629 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.169251 0.000000 -0.515334 2 0 2 0 -5.366240 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.241355 0.000000 2.352979 NWChem Property Module @@ -106940,12 +107820,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9298503966 A.U. DMX 0.0435888624 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9288281709 DMZEFC 0.0000000000 + DMZ -0.9288281710 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9298503966 A.U. @@ -106972,8 +107852,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -106987,7 +107867,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 60.5s + Forming initial guess at 116.6s Loading old vectors from job with title : @@ -106995,7 +107875,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 60.5s + Starting SCF solution at 116.6s @@ -107010,62 +107890,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9927987051 8.46D-02 3.66D-02 56.8 - 2 -75.9933131644 4.99D-03 2.29D-03 56.8 - 3 -75.9933159411 2.21D-05 8.06D-06 56.9 - 4 -75.9933159412 1.67D-08 8.20D-09 56.9 + 1 -75.9927987051 8.46D-02 3.66D-02 115.7 + 2 -75.9933131644 4.99D-03 2.29D-03 115.8 + 3 -75.9933159411 2.21D-05 8.06D-06 115.9 + 4 -75.9933159412 1.67D-08 8.20D-09 116.0 Final RHF results ------------------ - Total SCF energy = -75.993315941173 - One-electron energy = -123.295751413962 - Two-electron energy = 37.947907116134 - Nuclear repulsion energy = 9.354528356655 + Total SCF energy = -75.993315941164 + One-electron energy = -123.295751413791 + Two-electron energy = 37.947907116050 + Nuclear repulsion energy = 9.354528356577 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5591 - 2 -1.3562 - 3 -0.7095 - 4 -0.5748 - 5 -0.5004 - 6 0.2052 - 7 0.3080 - 8 0.9915 - 9 1.1309 - 10 1.1670 - 11 1.2183 - 12 1.4070 - 13 1.4474 - 14 2.0104 - 15 2.0305 + 1 -20.5591 + 2 -1.3562 + 3 -0.7095 + 4 -0.5748 + 5 -0.5004 + 6 0.2052 + 7 0.3080 + 8 0.9915 + 9 1.1309 + 10 1.1670 + 11 1.2183 + 12 1.4070 + 13 1.4474 + 14 2.0104 + 15 2.0305 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.356171D+00 - MO Center= -6.7D-02, 2.5D-14, -6.5D-02, r^2= 4.9D-01 + MO Center= -6.7D-02, 2.6D-14, -6.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474649 1 O s 6 0.426046 1 O s 1 -0.209026 1 O s 16 0.166126 2 H s Vector 3 Occ=2.000000D+00 E=-7.095423D-01 - MO Center= 6.9D-02, -4.4D-14, -8.1D-02, r^2= 7.5D-01 + MO Center= 6.9D-02, -4.2D-14, -8.1D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504390 1 O px 7 0.298731 1 O px 16 -0.249402 2 H s 18 0.205054 3 H s Vector 4 Occ=2.000000D+00 E=-5.747996D-01 - MO Center= 3.6D-02, -1.1D-13, 1.6D-01, r^2= 7.1D-01 + MO Center= 3.6D-02, 5.0D-14, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.545190 1 O pz 9 0.394832 1 O pz @@ -107073,13 +107953,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.164447 1 O s Vector 5 Occ=2.000000D+00 E=-5.003628D-01 - MO Center= -1.2D-02, -1.8D-14, 9.7D-02, r^2= 6.0D-01 + MO Center= -1.2D-02, -2.0D-13, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640534 1 O py 8 0.510402 1 O py Vector 6 Occ=0.000000D+00 E= 2.051626D-01 - MO Center= 3.8D-01, 1.1D-13, -6.6D-01, r^2= 2.4D+00 + MO Center= 3.8D-01, -2.7D-14, -6.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.349583 1 O s 19 -1.179857 3 H s @@ -107087,7 +107967,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.215800 1 O pz 7 0.175487 1 O px Vector 7 Occ=0.000000D+00 E= 3.079504D-01 - MO Center= -4.2D-01, 1.9D-14, -6.4D-01, r^2= 2.5D+00 + MO Center= -4.2D-01, 2.2D-14, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.753958 2 H s 19 -1.077003 3 H s @@ -107095,7 +107975,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.310687 1 O px Vector 8 Occ=0.000000D+00 E= 9.915345D-01 - MO Center= 4.8D-01, -2.4D-14, -1.9D-01, r^2= 1.4D+00 + MO Center= 4.8D-01, 8.0D-15, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.065681 3 H s 19 -0.811272 3 H s @@ -107105,7 +107985,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.155225 2 H s Vector 9 Occ=0.000000D+00 E= 1.130909D+00 - MO Center= 1.6D-01, 3.0D-13, 4.5D-01, r^2= 1.3D+00 + MO Center= 1.6D-01, 3.6D-13, 4.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.606202 1 O s 2 -0.897521 1 O s @@ -107115,13 +107995,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.318238 1 O px 18 0.288185 3 H s Vector 10 Occ=0.000000D+00 E= 1.166954D+00 - MO Center= -7.3D-03, -3.4D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -7.3D-03, -3.5D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036584 1 O py 4 -0.962090 1 O py Vector 11 Occ=0.000000D+00 E= 1.218309D+00 - MO Center= -1.8D-01, 4.8D-14, -6.6D-02, r^2= 1.1D+00 + MO Center= -1.8D-01, -7.8D-14, -6.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.939319 2 H s 7 0.788560 1 O px @@ -107131,7 +108011,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.168358 1 O pz 12 0.160905 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.406968D+00 - MO Center= -1.9D-01, -3.5D-14, -3.8D-02, r^2= 1.2D+00 + MO Center= -1.9D-01, 2.0D-14, -3.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.334906 1 O px 17 1.037835 2 H s @@ -107139,24 +108019,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.467758 2 H s Vector 13 Occ=0.000000D+00 E= 1.447396D+00 - MO Center= -1.1D-01, -8.6D-14, -3.9D-01, r^2= 1.4D+00 + MO Center= -1.1D-01, -1.7D-13, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.663773 1 O s 2 -1.437255 1 O s 9 -1.192417 1 O pz 17 -1.132767 2 H s - 10 -0.635676 1 O dxx 19 -0.497390 3 H s - 5 0.496539 1 O pz 15 -0.412570 1 O dzz + 10 -0.635676 1 O dxx 5 0.496539 1 O pz + 19 -0.497390 3 H s 15 -0.412570 1 O dzz 18 -0.375778 3 H s 16 -0.279938 2 H s Vector 14 Occ=0.000000D+00 E= 2.010383D+00 - MO Center= -4.6D-03, 1.6D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -4.6D-03, 4.5D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000261 1 O dzz 10 -0.619979 1 O dxx 13 -0.322051 1 O dyy 6 -0.223841 1 O s Vector 15 Occ=0.000000D+00 E= 2.030457D+00 - MO Center= 7.7D-04, 3.9D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 7.7D-04, 3.8D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.662267 1 O dxy 14 0.485924 1 O dyz @@ -107164,13 +108044,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.283033358287 0.000000000000 0.537677284104 - 0.000000000000 6.248874787088 0.000000000000 - 0.537677284104 0.000000000000 3.965841428801 + 2.283033358569 0.000000000000 0.537677284262 + 0.000000000000 6.248874787258 0.000000000000 + 0.537677284262 0.000000000000 3.965841428689 Mulliken analysis of the total density -------------------------------------- @@ -107186,17 +108066,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.051473 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.885699 0.000000 -0.036512 2 2 0 0 -3.145845 0.000000 3.933190 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.174555 0.000000 -0.506725 2 0 2 0 -5.356106 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.383002 0.000000 2.042461 NWChem Property Module @@ -107209,7 +108089,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8871933397 A.U. DMX 0.0514730756 DMXEFC 0.0000000000 @@ -107218,12 +108098,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8871933397 A.U. - Dipole moment 2.2550375824 Debye(s) + Dipole moment 2.2550375825 Debye(s) DMX 0.1308324970 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2512390712 DMZEFC 0.0000000000 + DMZ -2.2512390713 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2550375824 DEBYE(S) + Total dipole 2.2550375825 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -107241,8 +108121,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -107256,7 +108136,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 60.7s + Forming initial guess at 116.9s Loading old vectors from job with title : @@ -107264,7 +108144,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 60.7s + Starting SCF solution at 116.9s @@ -107279,62 +108159,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9923307983 8.32D-02 3.34D-02 57.0 - 2 -75.9928012611 4.49D-03 2.13D-03 57.0 - 3 -75.9928034997 1.87D-05 6.05D-06 57.0 - 4 -75.9928034997 8.62D-08 4.82D-08 57.1 + 1 -75.9923307983 8.32D-02 3.34D-02 116.0 + 2 -75.9928012611 4.49D-03 2.13D-03 116.1 + 3 -75.9928034997 1.87D-05 6.05D-06 116.2 + 4 -75.9928034997 8.62D-08 4.82D-08 116.2 Final RHF results ------------------ - Total SCF energy = -75.992803499708 - One-electron energy = -123.342019038781 - Two-electron energy = 37.981378715859 - Nuclear repulsion energy = 9.367836823214 + Total SCF energy = -75.992803499695 + One-electron energy = -123.342019039038 + Two-electron energy = 37.981378715980 + Nuclear repulsion energy = 9.367836823363 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5548 - 2 -1.3520 - 3 -0.7224 - 4 -0.5625 - 5 -0.4979 - 6 0.2068 - 7 0.3089 - 8 1.0117 - 9 1.1314 - 10 1.1688 - 11 1.2054 - 12 1.4035 - 13 1.4334 - 14 2.0254 - 15 2.0291 + 1 -20.5548 + 2 -1.3520 + 3 -0.7224 + 4 -0.5625 + 5 -0.4979 + 6 0.2068 + 7 0.3089 + 8 1.0117 + 9 1.1314 + 10 1.1688 + 11 1.2054 + 12 1.4035 + 13 1.4334 + 14 2.0254 + 15 2.0291 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.352048D+00 - MO Center= -7.1D-02, 2.4D-14, -5.6D-02, r^2= 4.9D-01 + MO Center= -7.1D-02, 2.8D-14, -5.6D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475656 1 O s 6 0.427824 1 O s 1 -0.209697 1 O s 16 0.165902 2 H s Vector 3 Occ=2.000000D+00 E=-7.223890D-01 - MO Center= 7.5D-02, -4.3D-14, -8.0D-02, r^2= 7.5D-01 + MO Center= 7.5D-02, -3.9D-14, -8.0D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504327 1 O px 7 0.295101 1 O px 16 -0.248816 2 H s 18 0.213101 3 H s Vector 4 Occ=2.000000D+00 E=-5.624968D-01 - MO Center= 3.2D-02, -1.1D-13, 1.6D-01, r^2= 7.0D-01 + MO Center= 3.2D-02, 4.6D-14, 1.6D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.556149 1 O pz 9 0.408463 1 O pz @@ -107342,13 +108222,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.155836 1 O s Vector 5 Occ=2.000000D+00 E=-4.978755D-01 - MO Center= -1.2D-02, -1.1D-14, 9.3D-02, r^2= 6.0D-01 + MO Center= -1.2D-02, -2.1D-13, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639588 1 O py 8 0.511489 1 O py Vector 6 Occ=0.000000D+00 E= 2.068074D-01 - MO Center= 4.1D-01, 1.1D-13, -6.1D-01, r^2= 2.4D+00 + MO Center= 4.1D-01, -2.7D-14, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.371174 1 O s 19 -1.193939 3 H s @@ -107356,7 +108236,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.207072 1 O pz 7 0.176461 1 O px Vector 7 Occ=0.000000D+00 E= 3.088556D-01 - MO Center= -4.5D-01, 2.0D-14, -6.0D-01, r^2= 2.6D+00 + MO Center= -4.5D-01, 2.4D-14, -6.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.749107 2 H s 19 -1.060080 3 H s @@ -107364,7 +108244,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.306487 1 O px Vector 8 Occ=0.000000D+00 E= 1.011691D+00 - MO Center= 5.7D-01, -5.0D-14, -2.1D-01, r^2= 1.3D+00 + MO Center= 5.7D-01, 1.8D-14, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.134510 3 H s 19 -0.828205 3 H s @@ -107383,23 +108263,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.296821 1 O dzz 18 0.252573 3 H s Vector 10 Occ=0.000000D+00 E= 1.168798D+00 - MO Center= -7.2D-03, -2.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -7.2D-03, 3.4D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036109 1 O py 4 -0.962716 1 O py Vector 11 Occ=0.000000D+00 E= 1.205437D+00 - MO Center= -3.0D-01, 8.2D-14, 7.2D-02, r^2= 9.9D-01 + MO Center= -3.0D-01, -2.8D-13, 7.2D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.960269 2 H s 7 0.775276 1 O px - 6 -0.773469 1 O s 5 0.626766 1 O pz + 16 0.960269 2 H s 6 -0.773469 1 O s + 7 0.775276 1 O px 5 0.626766 1 O pz 19 -0.350400 3 H s 18 0.261088 3 H s 10 0.253846 1 O dxx 12 0.197553 1 O dxz 9 -0.187533 1 O pz 2 0.158610 1 O s Vector 12 Occ=0.000000D+00 E= 1.403494D+00 - MO Center= 1.3D-01, -4.5D-14, -7.2D-02, r^2= 1.2D+00 + MO Center= 1.3D-01, -2.9D-14, -7.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.457514 1 O s 7 1.198842 1 O px @@ -107409,7 +108289,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.368438 1 O dxx 18 -0.198999 3 H s Vector 13 Occ=0.000000D+00 E= 1.433400D+00 - MO Center= -4.1D-01, -5.6D-14, -3.5D-01, r^2= 1.3D+00 + MO Center= -4.1D-01, -1.5D-13, -3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.430183 1 O s 17 -1.475526 2 H s @@ -107419,13 +108299,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.379057 1 O dzz 13 -0.351367 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.025444D+00 - MO Center= -1.0D-03, 3.7D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.0D-03, 3.1D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.697500 1 O dxy 14 0.343478 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.029077D+00 - MO Center= -4.4D-03, 2.3D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -4.4D-03, 5.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.015435 1 O dzz 10 -0.517399 1 O dxx @@ -107438,9 +108318,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.961426516193 0.000000000000 0.527869209070 - 0.000000000000 6.252145812093 0.000000000000 - 0.527869209070 0.000000000000 4.290719295900 + 1.961426515946 0.000000000000 0.527869209201 + 0.000000000000 6.252145811995 0.000000000000 + 0.527869209201 0.000000000000 4.290719296049 Mulliken analysis of the total density -------------------------------------- @@ -107456,17 +108336,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.059947 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.840754 0.000000 0.036512 2 2 0 0 -2.931609 0.000000 4.255546 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.180395 0.000000 -0.498115 2 0 2 0 -5.351351 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.520771 0.000000 1.755003 NWChem Property Module @@ -107488,12 +108368,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8428883390 A.U. - Dipole moment 2.1424246522 Debye(s) + Dipole moment 2.1424246521 Debye(s) DMX 0.1523718391 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1369993479 DMZEFC 0.0000000000 + DMZ -2.1369993478 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1424246522 DEBYE(S) + Total dipole 2.1424246521 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -107511,8 +108391,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -107526,7 +108406,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 60.8s + Forming initial guess at 117.1s Loading old vectors from job with title : @@ -107534,7 +108414,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 60.8s + Starting SCF solution at 117.1s @@ -107549,75 +108429,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9900262125 8.36D-02 3.22D-02 57.1 - 2 -75.9904822459 2.57D-03 1.49D-03 57.1 - 3 -75.9904831721 2.23D-06 1.34D-06 57.2 - 4 -75.9904831721 5.48D-08 2.21D-08 57.2 + 1 -75.9900262125 8.36D-02 3.22D-02 116.3 + 2 -75.9904822458 2.57D-03 1.49D-03 116.3 + 3 -75.9904831721 2.23D-06 1.34D-06 116.4 + 4 -75.9904831721 5.48D-08 2.21D-08 116.5 Final RHF results ------------------ - Total SCF energy = -75.990483172108 - One-electron energy = -123.337650584264 - Two-electron energy = 37.994520742712 - Nuclear repulsion energy = 9.352646669444 + Total SCF energy = -75.990483172094 + One-electron energy = -123.337650584859 + Two-electron energy = 37.994520742974 + Nuclear repulsion energy = 9.352646669792 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5507 - 2 -1.3464 - 3 -0.7325 - 4 -0.5496 - 5 -0.4950 - 6 0.2068 - 7 0.3090 - 8 1.0221 - 9 1.1326 - 10 1.1708 - 11 1.1971 - 12 1.3920 - 13 1.4314 - 14 2.0211 - 15 2.0483 + 1 -20.5507 + 2 -1.3464 + 3 -0.7325 + 4 -0.5496 + 5 -0.4950 + 6 0.2068 + 7 0.3090 + 8 1.0221 + 9 1.1326 + 10 1.1708 + 11 1.1971 + 12 1.3920 + 13 1.4314 + 14 2.0211 + 15 2.0483 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.346436D+00 - MO Center= -7.5D-02, 2.9D-14, -4.7D-02, r^2= 5.0D-01 + MO Center= -7.5D-02, 5.8D-15, -4.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476419 1 O s 6 0.430861 1 O s 1 -0.210337 1 O s 16 0.164763 2 H s Vector 3 Occ=2.000000D+00 E=-7.325331D-01 - MO Center= 8.0D-02, -3.7D-14, -7.6D-02, r^2= 7.6D-01 + MO Center= 8.0D-02, -4.2D-14, -7.6D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503370 1 O px 7 0.291945 1 O px 16 -0.248703 2 H s 18 0.218864 3 H s Vector 4 Occ=2.000000D+00 E=-5.496385D-01 - MO Center= 2.9D-02, -1.3D-13, 1.7D-01, r^2= 6.9D-01 + MO Center= 2.9D-02, 2.3D-14, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.565398 1 O pz 9 0.421715 1 O pz 6 0.296178 1 O s 18 -0.154112 3 H s Vector 5 Occ=2.000000D+00 E=-4.949526D-01 - MO Center= -1.2D-02, -8.1D-14, 8.9D-02, r^2= 6.0D-01 + MO Center= -1.2D-02, -8.7D-14, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638579 1 O py 8 0.512650 1 O py Vector 6 Occ=0.000000D+00 E= 2.068164D-01 - MO Center= 4.4D-01, 1.1D-13, -5.5D-01, r^2= 2.5D+00 + MO Center= 4.4D-01, -3.5D-14, -5.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.382875 1 O s 19 -1.203611 3 H s @@ -107625,7 +108505,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.198796 1 O pz 7 0.178235 1 O px Vector 7 Occ=0.000000D+00 E= 3.090203D-01 - MO Center= -4.8D-01, 2.0D-14, -5.6D-01, r^2= 2.6D+00 + MO Center= -4.8D-01, 2.3D-14, -5.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.743299 2 H s 19 -1.041459 3 H s @@ -107633,7 +108513,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.302436 1 O px Vector 8 Occ=0.000000D+00 E= 1.022101D+00 - MO Center= 6.6D-01, -1.8D-14, -2.9D-01, r^2= 1.1D+00 + MO Center= 6.6D-01, 4.4D-14, -2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.197353 3 H s 19 -0.872566 3 H s @@ -107642,7 +108522,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.162877 1 O px 5 0.162400 1 O pz Vector 9 Occ=0.000000D+00 E= 1.132643D+00 - MO Center= 1.4D-01, -2.5D-14, 3.1D-01, r^2= 1.3D+00 + MO Center= 1.4D-01, 2.2D-14, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.933847 1 O s 9 0.854195 1 O pz @@ -107652,13 +108532,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.252073 1 O dzz 17 -0.184512 2 H s Vector 10 Occ=0.000000D+00 E= 1.170828D+00 - MO Center= -7.1D-03, -1.6D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -7.1D-03, 4.9D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035593 1 O py 4 -0.963385 1 O py Vector 11 Occ=0.000000D+00 E= 1.197069D+00 - MO Center= -3.9D-01, 3.2D-13, 2.2D-01, r^2= 9.0D-01 + MO Center= -3.9D-01, -3.4D-13, 2.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.188549 1 O s 16 -0.938523 2 H s @@ -107667,7 +108547,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.250578 1 O pz 12 -0.247558 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.392043D+00 - MO Center= 3.0D-01, -4.6D-14, -1.6D-01, r^2= 1.3D+00 + MO Center= 3.0D-01, -6.2D-14, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.432538 1 O s 7 1.009846 1 O px @@ -107677,7 +108557,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.263718 1 O dzz 16 -0.258553 2 H s Vector 13 Occ=0.000000D+00 E= 1.431432D+00 - MO Center= -5.5D-01, -5.2D-14, -2.3D-01, r^2= 1.2D+00 + MO Center= -5.5D-01, -6.1D-14, -2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.836143 1 O s 17 -1.544449 2 H s @@ -107687,13 +108567,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.340153 1 O dyy 15 -0.323719 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.021082D+00 - MO Center= -2.2D-03, 3.5D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -2.2D-03, 3.0D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.713582 1 O dxy 14 0.251464 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.048274D+00 - MO Center= -4.5D-03, 2.7D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -4.5D-03, -1.1D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013434 1 O dzz 13 -0.535792 1 O dyy @@ -107706,9 +108586,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.664424809544 0.000000000000 0.518061133900 - 0.000000000000 6.292915698330 0.000000000000 - 0.518061133900 0.000000000000 4.628490888787 + 1.664424809336 0.000000000000 0.518061134020 + 0.000000000000 6.292915697965 0.000000000000 + 0.518061134020 0.000000000000 4.628490888628 Mulliken analysis of the total density -------------------------------------- @@ -107731,10 +108611,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.793763 0.000000 0.109536 2 2 0 0 -2.715899 0.000000 4.590695 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.186735 0.000000 -0.489506 2 0 2 0 -5.352248 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.654306 0.000000 1.490603 NWChem Property Module @@ -107756,12 +108636,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7967590210 A.U. - Dipole moment 2.0251747348 Debye(s) - DMX 0.1754611791 DMXEFC 0.0000000000 + Dipole moment 2.0251747347 Debye(s) + DMX 0.1754611792 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.0175594368 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0251747348 DEBYE(S) + Total dipole 2.0251747347 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -107779,8 +108659,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -107794,7 +108674,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 61.0s + Forming initial guess at 117.4s Loading old vectors from job with title : @@ -107802,7 +108682,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 61.0s + Starting SCF solution at 117.4s @@ -107817,75 +108697,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9861033402 8.53D-02 3.34D-02 57.2 - 2 -75.9865680253 4.56D-03 1.93D-03 57.2 - 3 -75.9865701187 2.02D-05 7.77D-06 57.3 - 4 -75.9865701187 8.24D-08 5.20D-08 57.3 + 1 -75.9861033401 8.53D-02 3.34D-02 116.6 + 2 -75.9865680253 4.56D-03 1.93D-03 116.6 + 3 -75.9865701187 2.02D-05 7.77D-06 116.7 + 4 -75.9865701187 8.24D-08 5.20D-08 116.8 Final RHF results ------------------ - Total SCF energy = -75.986570118742 - One-electron energy = -123.283416349139 - Two-electron energy = 37.987928342038 - Nuclear repulsion energy = 9.308917888359 + Total SCF energy = -75.986570118727 + One-electron energy = -123.283416350092 + Two-electron energy = 37.987928342449 + Nuclear repulsion energy = 9.308917888916 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5468 - 2 -1.3394 - 3 -0.7396 - 4 -0.5365 - 5 -0.4915 - 6 0.2051 - 7 0.3086 - 8 1.0120 - 9 1.1424 - 10 1.1731 - 11 1.1998 - 12 1.3821 - 13 1.4319 - 14 2.0178 - 15 2.0660 + 1 -20.5468 + 2 -1.3394 + 3 -0.7396 + 4 -0.5365 + 5 -0.4915 + 6 0.2051 + 7 0.3086 + 8 1.0120 + 9 1.1424 + 10 1.1731 + 11 1.1998 + 12 1.3821 + 13 1.4319 + 14 2.0178 + 15 2.0660 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.339356D+00 - MO Center= -7.8D-02, 2.6D-14, -3.7D-02, r^2= 5.0D-01 + MO Center= -7.8D-02, 8.0D-15, -3.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476944 1 O s 6 0.434894 1 O s 1 -0.210920 1 O s 16 0.162707 2 H s Vector 3 Occ=2.000000D+00 E=-7.395783D-01 - MO Center= 8.3D-02, -3.6D-14, -7.0D-02, r^2= 7.6D-01 + MO Center= 8.3D-02, -4.2D-14, -7.0D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501771 1 O px 7 0.289743 1 O px 16 -0.248697 2 H s 18 0.222997 3 H s Vector 4 Occ=2.000000D+00 E=-5.364926D-01 - MO Center= 2.6D-02, -1.4D-13, 1.6D-01, r^2= 6.9D-01 + MO Center= 2.6D-02, 2.1D-14, 1.6D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.573548 1 O pz 9 0.434831 1 O pz 6 0.281756 1 O s Vector 5 Occ=2.000000D+00 E=-4.915461D-01 - MO Center= -1.2D-02, -5.6D-14, 8.5D-02, r^2= 6.0D-01 + MO Center= -1.2D-02, -9.3D-14, 8.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637487 1 O py 8 0.513902 1 O py Vector 6 Occ=0.000000D+00 E= 2.050551D-01 - MO Center= 4.7D-01, 1.1D-13, -4.9D-01, r^2= 2.5D+00 + MO Center= 4.7D-01, -3.5D-14, -4.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.385174 1 O s 19 -1.207628 3 H s @@ -107893,7 +108773,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.190583 1 O pz 7 0.180230 1 O px Vector 7 Occ=0.000000D+00 E= 3.085949D-01 - MO Center= -5.1D-01, 2.1D-14, -5.2D-01, r^2= 2.7D+00 + MO Center= -5.1D-01, 2.3D-14, -5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.735400 2 H s 19 -1.022112 3 H s @@ -107901,7 +108781,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.298877 1 O px Vector 8 Occ=0.000000D+00 E= 1.012009D+00 - MO Center= 6.5D-01, -3.1D-14, -3.7D-01, r^2= 1.1D+00 + MO Center= 6.5D-01, 8.7D-14, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.176187 3 H s 19 -0.876280 3 H s @@ -107910,7 +108790,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.183859 1 O s 3 -0.166962 1 O px Vector 9 Occ=0.000000D+00 E= 1.142351D+00 - MO Center= 1.4D-01, -7.7D-14, 3.4D-01, r^2= 1.2D+00 + MO Center= 1.4D-01, 2.2D-14, 3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.861920 1 O pz 6 0.746075 1 O s @@ -107920,13 +108800,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.187338 1 O dxz 17 -0.162918 2 H s Vector 10 Occ=0.000000D+00 E= 1.173095D+00 - MO Center= -7.1D-03, -3.1D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -7.1D-03, 4.6D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035028 1 O py 4 -0.964110 1 O py Vector 11 Occ=0.000000D+00 E= 1.199792D+00 - MO Center= -4.0D-01, 2.5D-13, 2.6D-01, r^2= 9.1D-01 + MO Center= -4.0D-01, -3.3D-13, 2.6D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.365669 1 O s 16 -0.953925 2 H s @@ -107936,7 +108816,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.188815 3 H s Vector 12 Occ=0.000000D+00 E= 1.382117D+00 - MO Center= 3.3D-01, -6.1D-14, -1.9D-01, r^2= 1.3D+00 + MO Center= 3.3D-01, -9.4D-14, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.780750 1 O s 2 -1.158698 1 O s @@ -107946,7 +108826,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.316152 1 O dzz 13 -0.290146 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.431931D+00 - MO Center= -5.6D-01, -3.9D-14, -1.4D-01, r^2= 1.2D+00 + MO Center= -5.6D-01, -4.3D-14, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.459892 1 O s 17 -1.518785 2 H s @@ -107956,13 +108836,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.291631 1 O dzz 10 -0.282923 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.017782D+00 - MO Center= -3.0D-03, 3.4D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -3.0D-03, 3.0D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.721920 1 O dxy 14 0.186163 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.066008D+00 - MO Center= -4.9D-03, 3.1D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= -4.9D-03, -1.5D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000111 1 O dzz 13 -0.617483 1 O dyy @@ -107975,9 +108855,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.392028238340 0.000000000000 0.508253058594 - 0.000000000000 6.371184445800 0.000000000000 - 0.508253058594 0.000000000000 4.979156207460 + 1.392028238169 0.000000000000 0.508253058702 + 0.000000000000 6.371184445140 0.000000000000 + 0.508253058702 0.000000000000 4.979156206971 Mulliken analysis of the total density -------------------------------------- @@ -107993,17 +108873,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.078764 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.744369 0.000000 0.182560 2 2 0 0 -2.497165 0.000000 4.938638 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.193517 0.000000 -0.480896 2 0 2 0 -5.358896 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.783184 0.000000 1.249262 NWChem Property Module @@ -108019,18 +108899,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.7485243590 A.U. - DMX 0.0787637512 DMXEFC 0.0000000000 + DMX 0.0787637513 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.7443688518 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7485243590 A.U. - Dipole moment 1.9025735265 Debye(s) + Dipole moment 1.9025735264 Debye(s) DMX 0.2001989998 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8920112009 DMZEFC 0.0000000000 + DMZ -1.8920112008 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9025735265 DEBYE(S) + Total dipole 1.9025735264 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -108048,8 +108928,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -108063,7 +108943,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 61.1s + Forming initial guess at 117.7s Loading old vectors from job with title : @@ -108071,7 +108951,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 61.1s + Starting SCF solution at 117.7s @@ -108086,75 +108966,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9807291926 8.78D-02 3.37D-02 57.4 - 2 -75.9812233670 6.20D-03 2.65D-03 57.4 - 3 -75.9812278907 2.57D-05 1.14D-05 57.4 - 4 -75.9812278908 9.09D-08 3.72D-08 57.5 + 1 -75.9807291926 8.78D-02 3.37D-02 116.8 + 2 -75.9812233670 6.20D-03 2.65D-03 116.9 + 3 -75.9812278907 2.57D-05 1.14D-05 117.0 + 4 -75.9812278908 9.09D-08 3.72D-08 117.1 Final RHF results ------------------ - Total SCF energy = -75.981227890781 - One-electron energy = -123.181482632195 - Two-electron energy = 37.962747773657 - Nuclear repulsion energy = 9.237506967757 + Total SCF energy = -75.981227890769 + One-electron energy = -123.181482633521 + Two-electron energy = 37.962747774221 + Nuclear repulsion energy = 9.237506968531 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5429 - 2 -1.3309 - 3 -0.7433 - 4 -0.5233 - 5 -0.4876 - 6 0.2014 - 7 0.3077 - 8 0.9856 - 9 1.1569 - 10 1.1757 - 11 1.2147 - 12 1.3759 - 13 1.4329 - 14 2.0158 - 15 2.0815 + 1 -20.5429 + 2 -1.3309 + 3 -0.7433 + 4 -0.5233 + 5 -0.4876 + 6 0.2014 + 7 0.3077 + 8 0.9856 + 9 1.1569 + 10 1.1757 + 11 1.2147 + 12 1.3759 + 13 1.4329 + 14 2.0158 + 15 2.0815 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.330858D+00 - MO Center= -7.9D-02, 2.4D-14, -2.6D-02, r^2= 5.1D-01 + MO Center= -7.9D-02, 1.0D-14, -2.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477244 1 O s 6 0.439650 1 O s 1 -0.211432 1 O s 16 0.159787 2 H s Vector 3 Occ=2.000000D+00 E=-7.432774D-01 - MO Center= 8.5D-02, -3.6D-14, -6.2D-02, r^2= 7.8D-01 + MO Center= 8.5D-02, -4.2D-14, -6.2D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499586 1 O px 7 0.288822 1 O px 16 -0.248542 2 H s 18 0.225837 3 H s Vector 4 Occ=2.000000D+00 E=-5.233087D-01 - MO Center= 2.3D-02, -1.6D-13, 1.6D-01, r^2= 6.8D-01 + MO Center= 2.3D-02, 2.0D-14, 1.6D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.580936 1 O pz 9 0.447830 1 O pz 6 0.265291 1 O s Vector 5 Occ=2.000000D+00 E=-4.876109D-01 - MO Center= -1.2D-02, -2.3D-14, 8.2D-02, r^2= 6.1D-01 + MO Center= -1.2D-02, -1.0D-13, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636301 1 O py 8 0.515256 1 O py Vector 6 Occ=0.000000D+00 E= 2.014127D-01 - MO Center= 5.0D-01, 1.0D-13, -4.3D-01, r^2= 2.6D+00 + MO Center= 5.0D-01, -3.5D-14, -4.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.378949 1 O s 19 -1.204791 3 H s @@ -108162,7 +109042,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.181995 1 O pz 7 0.181587 1 O px Vector 7 Occ=0.000000D+00 E= 3.077163D-01 - MO Center= -5.4D-01, 2.1D-14, -4.7D-01, r^2= 2.8D+00 + MO Center= -5.4D-01, 2.4D-14, -4.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.724069 2 H s 19 -1.003440 3 H s @@ -108170,7 +109050,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.296133 1 O px Vector 8 Occ=0.000000D+00 E= 9.856409D-01 - MO Center= 5.8D-01, -4.1D-14, -3.8D-01, r^2= 1.1D+00 + MO Center= 5.8D-01, 1.2D-13, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.107321 3 H s 19 -0.845810 3 H s @@ -108178,7 +109058,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.178200 1 O dxx 2 -0.156963 1 O s Vector 9 Occ=0.000000D+00 E= 1.156929D+00 - MO Center= 1.5D-01, -2.5D-13, 4.0D-01, r^2= 1.1D+00 + MO Center= 1.5D-01, 8.7D-14, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.896846 1 O pz 6 0.834009 1 O s @@ -108188,13 +109068,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.194336 1 O dyy 10 -0.165191 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.175651D+00 - MO Center= -7.1D-03, 2.8D-13, 9.5D-02, r^2= 1.1D+00 + MO Center= -7.1D-03, 2.2D-13, 9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034408 1 O py 4 -0.964899 1 O py Vector 11 Occ=0.000000D+00 E= 1.214704D+00 - MO Center= -3.3D-01, 1.1D-13, 1.8D-01, r^2= 1.0D+00 + MO Center= -3.3D-01, -1.7D-13, 1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.374575 1 O s 16 -1.020807 2 H s @@ -108204,7 +109084,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.278352 1 O dxx 3 -0.169189 1 O px Vector 12 Occ=0.000000D+00 E= 1.375868D+00 - MO Center= 3.0D-01, -6.9D-14, -2.0D-01, r^2= 1.4D+00 + MO Center= 3.0D-01, -1.2D-13, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.985702 1 O s 2 -1.281022 1 O s @@ -108214,7 +109094,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.429914 2 H s 15 -0.359534 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.432948D+00 - MO Center= -5.3D-01, -2.5D-14, -5.0D-02, r^2= 1.2D+00 + MO Center= -5.3D-01, -3.0D-14, -5.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.124958 1 O s 17 -1.466145 2 H s @@ -108224,13 +109104,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.258928 1 O dzz 10 -0.219233 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.015846D+00 - MO Center= -3.6D-03, 3.4D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= -3.6D-03, 2.9D-14, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.726587 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.081541D+00 - MO Center= -5.5D-03, 3.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -5.5D-03, -1.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.980475 1 O dzz 13 -0.683053 1 O dyy @@ -108243,9 +109123,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.144236802581 0.000000000000 0.498444983151 - 0.000000000000 6.486952054503 0.000000000000 - 0.498444983151 0.000000000000 5.342715251921 + 1.144236802443 0.000000000000 0.498444983248 + 0.000000000000 6.486952053521 0.000000000000 + 0.498444983248 0.000000000000 5.342715251078 Mulliken analysis of the total density -------------------------------------- @@ -108261,17 +109141,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.089174 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.692133 0.000000 0.255584 2 2 0 0 -2.273500 0.000000 5.299374 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.200641 0.000000 -0.472287 2 0 2 0 -5.371222 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.906886 0.000000 1.030981 NWChem Property Module @@ -108286,19 +109166,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6978541422 A.U. + Dipole moment 0.6978541421 A.U. DMX 0.0891738360 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.6921332463 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6978541422 A.U. + Total dipole 0.6978541421 A.U. - Dipole moment 1.7737817082 Debye(s) - DMX 0.2266589959 DMXEFC 0.0000000000 + Dipole moment 1.7737817081 Debye(s) + DMX 0.2266589960 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.7592405315 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7737817082 DEBYE(S) + Total dipole 1.7737817081 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -108316,8 +109196,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -108331,7 +109211,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 61.3s + Forming initial guess at 117.9s Loading old vectors from job with title : @@ -108339,7 +109219,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 61.3s + Starting SCF solution at 117.9s @@ -108354,75 +109234,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9740164691 9.06D-02 3.63D-02 57.5 - 2 -75.9745582947 7.19D-03 3.63D-03 57.5 - 3 -75.9745655972 3.12D-05 1.58D-05 57.6 - 4 -75.9745655972 2.53D-08 1.12D-08 57.6 + 1 -75.9740164690 9.06D-02 3.63D-02 117.1 + 2 -75.9745582947 7.19D-03 3.63D-03 117.1 + 3 -75.9745655972 3.12D-05 1.58D-05 117.2 + 4 -75.9745655972 2.53D-08 1.12D-08 117.3 Final RHF results ------------------ - Total SCF energy = -75.974565597235 - One-electron energy = -123.035212350821 - Two-electron energy = 37.920562046785 - Nuclear repulsion energy = 9.140084706801 + Total SCF energy = -75.974565597229 + One-electron energy = -123.035212352518 + Two-electron energy = 37.920562047498 + Nuclear repulsion energy = 9.140084707790 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5391 - 2 -1.3210 - 3 -0.7435 - 4 -0.5103 - 5 -0.4831 - 6 0.1958 - 7 0.3065 - 8 0.9541 - 9 1.1682 - 10 1.1785 - 11 1.2367 - 12 1.3731 - 13 1.4375 - 14 2.0155 - 15 2.0949 + 1 -20.5391 + 2 -1.3210 + 3 -0.7435 + 4 -0.5103 + 5 -0.4831 + 6 0.1958 + 7 0.3065 + 8 0.9541 + 9 1.1682 + 10 1.1785 + 11 1.2367 + 12 1.3731 + 13 1.4375 + 14 2.0155 + 15 2.0949 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.321013D+00 - MO Center= -8.0D-02, 2.1D-14, -1.6D-02, r^2= 5.1D-01 + MO Center= -8.0D-02, 1.2D-14, -1.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477327 1 O s 6 0.444895 1 O s 1 -0.211866 1 O s 16 0.156111 2 H s Vector 3 Occ=2.000000D+00 E=-7.435251D-01 - MO Center= 8.6D-02, -3.5D-14, -5.4D-02, r^2= 7.9D-01 + MO Center= 8.6D-02, -4.1D-14, -5.4D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496794 1 O px 7 0.289382 1 O px 16 -0.248053 2 H s 18 0.227583 3 H s Vector 4 Occ=2.000000D+00 E=-5.103210D-01 - MO Center= 2.0D-02, -1.9D-13, 1.5D-01, r^2= 6.8D-01 + MO Center= 2.0D-02, 1.9D-14, 1.5D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.587759 1 O pz 9 0.460605 1 O pz 6 0.246722 1 O s Vector 5 Occ=2.000000D+00 E=-4.831115D-01 - MO Center= -1.2D-02, 2.1D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -1.2D-02, -1.1D-13, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635016 1 O py 8 0.516712 1 O py Vector 6 Occ=0.000000D+00 E= 1.958313D-01 - MO Center= 5.2D-01, 9.5D-14, -3.8D-01, r^2= 2.6D+00 + MO Center= 5.2D-01, -3.4D-14, -3.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.365260 1 O s 19 -1.194266 3 H s @@ -108430,7 +109310,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.181397 1 O px 5 -0.172563 1 O pz Vector 7 Occ=0.000000D+00 E= 3.064914D-01 - MO Center= -5.6D-01, 2.0D-14, -4.2D-01, r^2= 2.8D+00 + MO Center= -5.6D-01, 2.4D-14, -4.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.708033 2 H s 19 -0.986843 3 H s @@ -108438,7 +109318,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.294493 1 O px Vector 8 Occ=0.000000D+00 E= 9.540596D-01 - MO Center= 5.2D-01, -5.2D-14, -3.6D-01, r^2= 1.2D+00 + MO Center= 5.2D-01, 1.4D-13, -3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.048090 3 H s 19 -0.825469 3 H s @@ -108446,7 +109326,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.197944 1 O dxx 7 0.153891 1 O px Vector 9 Occ=0.000000D+00 E= 1.168231D+00 - MO Center= 1.0D-01, -6.6D-13, 4.3D-01, r^2= 1.1D+00 + MO Center= 1.0D-01, 2.1D-13, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.927249 1 O s 9 0.923597 1 O pz @@ -108456,13 +109336,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.183998 1 O dxx 18 -0.169205 3 H s Vector 10 Occ=0.000000D+00 E= 1.178548D+00 - MO Center= -7.2D-03, 7.4D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= -7.2D-03, 2.5D-14, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033730 1 O py 4 -0.965753 1 O py Vector 11 Occ=0.000000D+00 E= 1.236725D+00 - MO Center= -1.9D-01, 4.6D-14, 7.0D-02, r^2= 1.2D+00 + MO Center= -1.9D-01, -9.9D-14, 7.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.405509 1 O s 16 -1.033381 2 H s @@ -108472,7 +109352,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.270672 1 O dxx 5 -0.174945 1 O pz Vector 12 Occ=0.000000D+00 E= 1.373091D+00 - MO Center= 1.7D-01, -7.0D-14, -2.1D-01, r^2= 1.5D+00 + MO Center= 1.7D-01, -1.5D-13, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.168986 1 O s 2 -1.392002 1 O s @@ -108488,17 +109368,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 1.679335 1 O s 7 -1.652174 1 O px 17 -1.358476 2 H s 3 0.958913 1 O px 2 -0.696527 1 O s 19 0.406825 3 H s - 13 -0.221012 1 O dyy 15 -0.204416 1 O dzz - 9 -0.203807 1 O pz + 13 -0.221012 1 O dyy 9 -0.203807 1 O pz + 15 -0.204416 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.015496D+00 - MO Center= -4.0D-03, 3.4D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= -4.0D-03, 2.8D-14, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729285 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.094892D+00 - MO Center= -6.0D-03, 3.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -6.0D-03, -2.2D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.958518 1 O dzz 13 -0.734184 1 O dyy @@ -108511,9 +109391,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.921050502268 0.000000000000 0.488636907571 - 0.000000000000 6.640218524437 0.000000000000 - 0.488636907571 0.000000000000 5.719168022169 + 0.921050502159 0.000000000000 0.488636907658 + 0.000000000000 6.640218523108 0.000000000000 + 0.488636907658 0.000000000000 5.719168020949 Mulliken analysis of the total density -------------------------------------- @@ -108529,17 +109409,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.100250 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.636584 0.000000 0.328608 2 2 0 0 -2.042863 0.000000 5.672904 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.207944 0.000000 -0.463677 2 0 2 0 -5.388969 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.024779 0.000000 0.835758 NWChem Property Module @@ -108562,7 +109442,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.6444294648 A.U. Dipole moment 1.6379886968 Debye(s) - DMX 0.2548112636 DMXEFC 0.0000000000 + DMX 0.2548112637 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.6180476479 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -108584,8 +109464,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -108599,7 +109479,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 61.4s + Forming initial guess at 118.2s Loading old vectors from job with title : @@ -108607,7 +109487,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 61.4s + Starting SCF solution at 118.2s @@ -108622,75 +109502,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9660352294 9.35D-02 3.89D-02 57.6 - 2 -75.9666386031 8.08D-03 4.20D-03 57.7 - 3 -75.9666495326 4.04D-05 2.03D-05 57.7 - 4 -75.9666495327 2.62D-08 9.93D-09 57.7 + 1 -75.9660352294 9.35D-02 3.89D-02 117.4 + 2 -75.9666386030 8.08D-03 4.20D-03 117.4 + 3 -75.9666495326 4.04D-05 2.03D-05 117.5 + 4 -75.9666495327 2.62D-08 9.93D-09 117.6 Final RHF results ------------------ - Total SCF energy = -75.966649532749 - One-electron energy = -122.848879209872 - Two-electron energy = 37.863235843813 - Nuclear repulsion energy = 9.018993833310 + Total SCF energy = -75.966649532738 + One-electron energy = -122.848879211582 + Two-electron energy = 37.863235844561 + Nuclear repulsion energy = 9.018993834283 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5351 - 2 -1.3099 - 3 -0.7404 - 4 -0.4977 - 5 -0.4780 - 6 0.1883 - 7 0.3050 - 8 0.9235 - 9 1.1763 - 10 1.1818 - 11 1.2544 - 12 1.3712 - 13 1.4533 - 14 2.0169 - 15 2.1064 + 1 -20.5351 + 2 -1.3099 + 3 -0.7404 + 4 -0.4977 + 5 -0.4780 + 6 0.1883 + 7 0.3050 + 8 0.9235 + 9 1.1763 + 10 1.1818 + 11 1.2544 + 12 1.3712 + 13 1.4533 + 14 2.0169 + 15 2.1064 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.309928D+00 - MO Center= -7.9D-02, 1.6D-14, -5.1D-03, r^2= 5.2D-01 + MO Center= -7.9D-02, 1.5D-14, -5.1D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477204 1 O s 6 0.450466 1 O s 1 -0.212226 1 O s 16 0.151832 2 H s Vector 3 Occ=2.000000D+00 E=-7.403509D-01 - MO Center= 8.5D-02, -3.5D-14, -4.4D-02, r^2= 8.1D-01 + MO Center= 8.5D-02, -4.1D-14, -4.4D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493351 1 O px 7 0.291483 1 O px 16 -0.247111 2 H s 18 0.228389 3 H s Vector 4 Occ=2.000000D+00 E=-4.977437D-01 - MO Center= 1.6D-02, -2.2D-13, 1.5D-01, r^2= 6.7D-01 + MO Center= 1.6D-02, 1.8D-14, 1.5D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.594139 1 O pz 9 0.472969 1 O pz 6 0.225951 1 O s Vector 5 Occ=2.000000D+00 E=-4.780319D-01 - MO Center= -1.2D-02, 8.4D-14, 7.5D-02, r^2= 6.1D-01 + MO Center= -1.2D-02, -1.2D-13, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633639 1 O py 8 0.518259 1 O py Vector 6 Occ=0.000000D+00 E= 1.883305D-01 - MO Center= 5.4D-01, 8.8D-14, -3.2D-01, r^2= 2.6D+00 + MO Center= 5.4D-01, -3.3D-14, -3.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.345111 1 O s 19 -1.175884 3 H s @@ -108698,7 +109578,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.178981 1 O px 5 -0.161813 1 O pz Vector 7 Occ=0.000000D+00 E= 3.049894D-01 - MO Center= -5.8D-01, 1.9D-14, -3.6D-01, r^2= 2.9D+00 + MO Center= -5.8D-01, 2.4D-14, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.686372 2 H s 19 -0.973243 3 H s @@ -108706,7 +109586,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.294175 1 O px Vector 8 Occ=0.000000D+00 E= 9.234727D-01 - MO Center= 4.8D-01, -6.8D-14, -3.3D-01, r^2= 1.3D+00 + MO Center= 4.8D-01, 1.6D-13, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.005144 3 H s 19 -0.822129 3 H s @@ -108715,7 +109595,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.169543 2 H s Vector 9 Occ=0.000000D+00 E= 1.176323D+00 - MO Center= 6.3D-02, -1.4D-12, 4.2D-01, r^2= 1.1D+00 + MO Center= 6.3D-02, 3.4D-13, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.940992 1 O pz 6 0.925632 1 O s @@ -108725,13 +109605,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.174950 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.181824D+00 - MO Center= -7.3D-03, 1.5D-12, 8.6D-02, r^2= 1.1D+00 + MO Center= -7.3D-03, -1.2D-13, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033001 1 O py 4 -0.966666 1 O py Vector 11 Occ=0.000000D+00 E= 1.254369D+00 - MO Center= -4.5D-02, 3.3D-14, -2.2D-02, r^2= 1.3D+00 + MO Center= -4.5D-02, -9.3D-14, -2.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.535051 1 O s 16 -0.974701 2 H s @@ -108741,7 +109621,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.290965 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.371172D+00 - MO Center= -6.0D-02, -6.2D-14, -2.2D-01, r^2= 1.6D+00 + MO Center= -6.0D-02, -1.8D-13, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.292558 1 O s 2 -1.468350 1 O s @@ -108751,7 +109631,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.428911 2 H s 7 0.418182 1 O px Vector 13 Occ=0.000000D+00 E= 1.453312D+00 - MO Center= -2.6D-01, -1.5D-15, 2.0D-01, r^2= 1.3D+00 + MO Center= -2.6D-01, 2.7D-15, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.855197 1 O px 17 1.161023 2 H s @@ -108761,13 +109641,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.168103 2 H s Vector 14 Occ=0.000000D+00 E= 2.016885D+00 - MO Center= -4.4D-03, 3.4D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= -4.4D-03, 2.8D-14, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730825 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106434D+00 - MO Center= -6.4D-03, 3.0D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -6.4D-03, -2.3D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.937039 1 O dzz 13 -0.773154 1 O dyy @@ -108779,9 +109659,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.722469337399 0.000000000000 0.478828831855 - 0.000000000000 6.830983855604 0.000000000000 - 0.478828831855 0.000000000000 6.108514518204 + 0.722469336998 0.000000000000 0.478828831914 + 0.000000000000 6.830983854258 0.000000000000 + 0.478828831914 0.000000000000 6.108514517260 Mulliken analysis of the total density -------------------------------------- @@ -108797,17 +109677,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.111909 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.577271 0.000000 0.401632 2 2 0 0 -1.803373 0.000000 6.059227 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.215197 0.000000 -0.455068 2 0 2 0 -5.411707 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.136109 0.000000 0.663595 NWChem Property Module @@ -108822,19 +109702,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5880179262 A.U. - DMX 0.1119087239 DMXEFC 0.0000000000 + Dipole moment 0.5880179261 A.U. + DMX 0.1119087240 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5772707502 DMZEFC 0.0000000000 + DMZ -0.5772707501 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5880179262 A.U. + Total dipole 0.5880179261 A.U. - Dipole moment 1.4946037841 Debye(s) - DMX 0.2844457538 DMXEFC 0.0000000000 + Dipole moment 1.4946037839 Debye(s) + DMX 0.2844457539 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4672869810 DMZEFC 0.0000000000 + DMZ -1.4672869808 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4946037841 DEBYE(S) + Total dipole 1.4946037839 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -108852,8 +109732,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -108867,7 +109747,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 61.6s + Forming initial guess at 118.5s Loading old vectors from job with title : @@ -108875,7 +109755,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 61.6s + Starting SCF solution at 118.5s @@ -108890,75 +109770,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9568334336 9.64D-02 4.02D-02 57.8 - 2 -75.9575078456 8.99D-03 5.16D-03 57.8 - 3 -75.9575236982 5.49D-05 2.51D-05 57.8 - 4 -75.9575236984 3.31D-08 1.40D-08 57.9 + 1 -75.9568334336 9.64D-02 4.02D-02 117.7 + 2 -75.9575078456 8.99D-03 5.16D-03 117.7 + 3 -75.9575236982 5.49D-05 2.51D-05 117.8 + 4 -75.9575236984 3.31D-08 1.40D-08 117.9 Final RHF results ------------------ Total SCF energy = -75.957523698442 - One-electron energy = -122.627320773321 - Two-electron energy = 37.792729207913 - Nuclear repulsion energy = 8.877067866965 + One-electron energy = -122.627320775320 + Two-electron energy = 37.792729208775 + Nuclear repulsion energy = 8.877067868103 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5311 - 2 -1.2977 - 3 -0.7339 - 4 -0.4858 - 5 -0.4724 - 6 0.1790 - 7 0.3032 - 8 0.8965 - 9 1.1829 - 10 1.1855 - 11 1.2606 - 12 1.3654 - 13 1.4868 - 14 2.0201 - 15 2.1166 + 1 -20.5311 + 2 -1.2977 + 3 -0.7339 + 4 -0.4858 + 5 -0.4724 + 6 0.1790 + 7 0.3032 + 8 0.8965 + 9 1.1829 + 10 1.1855 + 11 1.2606 + 12 1.3654 + 13 1.4868 + 14 2.0201 + 15 2.1166 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.297739D+00 - MO Center= -7.7D-02, 1.0D-14, 4.9D-03, r^2= 5.2D-01 + MO Center= -7.7D-02, 1.7D-14, 4.9D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476886 1 O s 6 0.456271 1 O s 1 -0.212525 1 O s Vector 3 Occ=2.000000D+00 E=-7.339093D-01 - MO Center= 8.4D-02, -3.4D-14, -3.3D-02, r^2= 8.3D-01 + MO Center= 8.4D-02, -4.1D-14, -3.3D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489212 1 O px 7 0.295018 1 O px 16 -0.245662 2 H s 18 0.228396 3 H s Vector 4 Occ=2.000000D+00 E=-4.857666D-01 - MO Center= 1.3D-02, -2.8D-13, 1.4D-01, r^2= 6.7D-01 + MO Center= 1.3D-02, 1.7D-14, 1.4D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.600136 1 O pz 9 0.484688 1 O pz 6 0.202881 1 O s Vector 5 Occ=2.000000D+00 E=-4.723854D-01 - MO Center= -1.2D-02, 1.8D-13, 7.2D-02, r^2= 6.1D-01 + MO Center= -1.2D-02, -1.3D-13, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632192 1 O py 8 0.519875 1 O py Vector 6 Occ=0.000000D+00 E= 1.790238D-01 - MO Center= 5.4D-01, 8.1D-14, -2.7D-01, r^2= 2.6D+00 + MO Center= 5.4D-01, -3.1D-14, -2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.319310 1 O s 19 -1.150271 3 H s @@ -108966,7 +109846,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.174092 1 O px Vector 7 Occ=0.000000D+00 E= 3.032424D-01 - MO Center= -5.9D-01, 1.7D-14, -3.0D-01, r^2= 3.0D+00 + MO Center= -5.9D-01, 2.3D-14, -3.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.658697 2 H s 19 -0.962776 3 H s @@ -108974,7 +109854,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.295306 1 O px Vector 8 Occ=0.000000D+00 E= 8.965043D-01 - MO Center= 4.6D-01, -9.4D-14, -2.9D-01, r^2= 1.4D+00 + MO Center= 4.6D-01, 1.7D-13, -2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.974395 3 H s 19 -0.830978 3 H s @@ -108983,7 +109863,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.157634 1 O pz Vector 9 Occ=0.000000D+00 E= 1.182866D+00 - MO Center= 3.8D-02, -3.0D-12, 3.9D-01, r^2= 1.1D+00 + MO Center= 3.8D-02, 4.5D-13, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.957398 1 O pz 5 -0.912484 1 O pz @@ -108992,13 +109872,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.159528 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.185497D+00 - MO Center= -7.4D-03, 3.1D-12, 8.1D-02, r^2= 1.1D+00 + MO Center= -7.4D-03, -1.8D-13, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032231 1 O py 4 -0.967623 1 O py Vector 11 Occ=0.000000D+00 E= 1.260628D+00 - MO Center= 7.1D-02, 5.3D-14, -7.5D-02, r^2= 1.3D+00 + MO Center= 7.1D-02, -1.2D-13, -7.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.643631 1 O s 16 -0.889864 2 H s @@ -109008,7 +109888,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.185880 1 O pz 13 -0.171614 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.365408D+00 - MO Center= -2.6D-01, -3.2D-14, -2.1D-01, r^2= 1.6D+00 + MO Center= -2.6D-01, -2.0D-13, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.307566 1 O s 2 -1.485961 1 O s @@ -109018,7 +109898,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.458025 1 O dzz 5 0.345662 1 O pz Vector 13 Occ=0.000000D+00 E= 1.486814D+00 - MO Center= -1.2D-01, 1.6D-15, 2.9D-01, r^2= 1.3D+00 + MO Center= -1.2D-01, 1.1D-14, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.944894 1 O px 17 0.946070 2 H s @@ -109028,13 +109908,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.233136 1 O s Vector 14 Occ=0.000000D+00 E= 2.020086D+00 - MO Center= -4.7D-03, 3.5D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= -4.7D-03, 2.7D-14, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731637 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.116624D+00 - MO Center= -6.8D-03, 2.5D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -6.8D-03, -2.5D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.917710 1 O dzz 13 -0.802320 1 O dyy @@ -109046,9 +109926,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.548493307976 0.000000000000 0.469020756003 - 0.000000000000 7.059248048003 0.000000000000 - 0.469020756003 0.000000000000 6.510754740027 + 0.548493307640 0.000000000000 0.469020756051 + 0.000000000000 7.059248046320 0.000000000000 + 0.469020756051 0.000000000000 6.510754738681 Mulliken analysis of the total density -------------------------------------- @@ -109064,17 +109944,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.123972 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.513822 0.000000 0.474656 2 2 0 0 -1.553657 0.000000 6.458344 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.222110 0.000000 -0.446458 2 0 2 0 -5.438864 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.240015 0.000000 0.514491 NWChem Property Module @@ -109089,19 +109969,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5285662462 A.U. + Dipole moment 0.5285662461 A.U. DMX 0.1239715969 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5138222648 DMZEFC 0.0000000000 + DMZ -0.5138222647 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5285662462 A.U. + Total dipole 0.5285662461 A.U. - Dipole moment 1.3434915443 Debye(s) - DMX 0.3151067502 DMXEFC 0.0000000000 + Dipole moment 1.3434915440 Debye(s) + DMX 0.3151067504 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3060157983 DMZEFC 0.0000000000 + DMZ -1.3060157980 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3434915443 DEBYE(S) + Total dipole 1.3434915440 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -109119,8 +109999,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -109134,7 +110014,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 61.7s + Forming initial guess at 118.8s Loading old vectors from job with title : @@ -109142,7 +110022,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 61.7s + Starting SCF solution at 118.8s @@ -109157,75 +110037,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9464595978 9.89D-02 4.26D-02 57.9 - 2 -75.9472305115 3.57D-03 1.87D-03 58.0 - 3 -75.9472326448 5.43D-06 2.85D-06 58.0 - 4 -75.9472326448 2.84D-08 1.34D-08 58.0 + 1 -75.9464595978 9.89D-02 4.26D-02 118.0 + 2 -75.9472305115 3.57D-03 1.87D-03 118.0 + 3 -75.9472326448 5.43D-06 2.85D-06 118.1 + 4 -75.9472326448 2.84D-08 1.34D-08 118.2 Final RHF results ------------------ - Total SCF energy = -75.947232644757 - One-electron energy = -122.375559935923 - Two-electron energy = 37.710891326341 - Nuclear repulsion energy = 8.717435964826 + Total SCF energy = -75.947232644772 + One-electron energy = -122.375559938196 + Two-electron energy = 37.710891327306 + Nuclear repulsion energy = 8.717435966117 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5270 - 2 -1.2846 - 3 -0.7245 - 4 -0.4746 - 5 -0.4662 - 6 0.1681 - 7 0.3012 - 8 0.8741 - 9 1.1886 - 10 1.1896 - 11 1.2565 - 12 1.3547 - 13 1.5348 - 14 2.0251 - 15 2.1259 + 1 -20.5270 + 2 -1.2846 + 3 -0.7245 + 4 -0.4746 + 5 -0.4662 + 6 0.1681 + 7 0.3012 + 8 0.8741 + 9 1.1886 + 10 1.1896 + 11 1.2565 + 12 1.3547 + 13 1.5348 + 14 2.0251 + 15 2.1259 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.284625D+00 - MO Center= -7.5D-02, -4.2D-16, 1.5D-02, r^2= 5.3D-01 + MO Center= -7.5D-02, 2.1D-14, 1.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476397 1 O s 6 0.462274 1 O s 1 -0.212783 1 O s Vector 3 Occ=2.000000D+00 E=-7.244664D-01 - MO Center= 8.2D-02, -3.4D-14, -2.2D-02, r^2= 8.6D-01 + MO Center= 8.2D-02, -4.1D-14, -2.2D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484351 1 O px 7 0.299712 1 O px 16 -0.243717 2 H s 18 0.227744 3 H s Vector 4 Occ=2.000000D+00 E=-4.745520D-01 - MO Center= 8.4D-03, -3.7D-13, 1.2D-01, r^2= 6.6D-01 + MO Center= 8.4D-03, 1.5D-14, 1.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.605762 1 O pz 9 0.495506 1 O pz 6 0.177440 1 O s Vector 5 Occ=2.000000D+00 E=-4.662262D-01 - MO Center= -1.2D-02, 3.4D-13, 6.9D-02, r^2= 6.1D-01 + MO Center= -1.2D-02, -1.5D-13, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.630709 1 O py 8 0.521518 1 O py Vector 6 Occ=0.000000D+00 E= 1.681192D-01 - MO Center= 5.4D-01, 7.6D-14, -2.2D-01, r^2= 2.6D+00 + MO Center= 5.4D-01, -2.9D-14, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.288457 1 O s 19 -1.118744 3 H s @@ -109233,7 +110113,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.166949 1 O px 18 -0.162458 3 H s Vector 7 Occ=0.000000D+00 E= 3.012482D-01 - MO Center= -5.9D-01, 1.4D-14, -2.4D-01, r^2= 3.0D+00 + MO Center= -5.9D-01, 2.2D-14, -2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.625157 2 H s 19 -0.954787 3 H s @@ -109241,7 +110121,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.297927 1 O px Vector 8 Occ=0.000000D+00 E= 8.741162D-01 - MO Center= 4.5D-01, -1.4D-13, -2.5D-01, r^2= 1.5D+00 + MO Center= 4.5D-01, 1.8D-13, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.952283 3 H s 19 -0.846868 3 H s @@ -109249,7 +110129,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.217008 1 O dxx 7 0.206477 1 O px Vector 9 Occ=0.000000D+00 E= 1.188633D+00 - MO Center= 2.2D-02, -8.6D-12, 3.5D-01, r^2= 1.1D+00 + MO Center= 2.2D-02, 5.1D-13, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.973547 1 O pz 5 -0.928380 1 O pz @@ -109257,13 +110137,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.150690 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.189555D+00 - MO Center= -7.5D-03, 8.5D-12, 7.7D-02, r^2= 1.1D+00 + MO Center= -7.5D-03, -1.7D-13, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031438 1 O py 4 -0.968600 1 O py Vector 11 Occ=0.000000D+00 E= 1.256455D+00 - MO Center= 1.3D-01, 1.2D-13, -8.5D-02, r^2= 1.4D+00 + MO Center= 1.3D-01, -1.5D-13, -8.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.633080 1 O s 19 -0.842887 3 H s @@ -109273,7 +110153,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.228252 2 H s 13 -0.182960 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.354739D+00 - MO Center= -3.6D-01, 4.5D-14, -1.8D-01, r^2= 1.6D+00 + MO Center= -3.6D-01, -2.5D-13, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.302968 1 O s 2 -1.490701 1 O s @@ -109283,7 +110163,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.406142 1 O pz 5 0.286958 1 O pz Vector 13 Occ=0.000000D+00 E= 1.534762D+00 - MO Center= -4.5D-02, -1.4D-15, 3.1D-01, r^2= 1.2D+00 + MO Center= -4.5D-02, 1.5D-14, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.960260 1 O px 17 0.797975 2 H s @@ -109292,13 +110172,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.496609 1 O s 19 -0.470079 3 H s Vector 14 Occ=0.000000D+00 E= 2.025087D+00 - MO Center= -4.9D-03, 3.7D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -4.9D-03, 2.7D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731971 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.125870D+00 - MO Center= -7.1D-03, 1.7D-14, 9.1D-02, r^2= 6.1D-01 + MO Center= -7.1D-03, -2.3D-14, 9.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.901321 1 O dzz 13 -0.823757 1 O dyy @@ -109310,9 +110190,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.399122413998 0.000000000000 0.459212680015 - 0.000000000000 7.325011101634 0.000000000000 - 0.459212680015 0.000000000000 6.925888687636 + 0.399122413724 0.000000000000 0.459212680051 + 0.000000000000 7.325011099588 0.000000000000 + 0.459212680051 0.000000000000 6.925888685865 Mulliken analysis of the total density -------------------------------------- @@ -109328,17 +110208,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.136142 0.000000 0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.446003 0.000000 0.547680 2 2 0 0 -1.293255 0.000000 6.870255 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.228342 0.000000 -0.437848 2 0 2 0 -5.469776 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.335561 0.000000 0.388445 NWChem Property Module @@ -109353,19 +110233,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4663189209 A.U. + Dipole moment 0.4663189208 A.U. DMX 0.1361422525 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4460029407 DMZEFC 0.0000000000 + DMZ -0.4460029406 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4663189209 A.U. + Total dipole 0.4663189208 A.U. - Dipole moment 1.1852734291 Debye(s) - DMX 0.3460417049 DMXEFC 0.0000000000 + Dipole moment 1.1852734289 Debye(s) + DMX 0.3460417050 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1336349678 DMZEFC 0.0000000000 + DMZ -1.1336349675 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.1852734291 DEBYE(S) + Total dipole 1.1852734289 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -109383,8 +110263,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -109398,7 +110278,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 61.9s + Forming initial guess at 119.1s Loading old vectors from job with title : @@ -109406,7 +110286,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 61.9s + Starting SCF solution at 119.1s @@ -109421,57 +110301,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8077830114 1.24D+00 7.00D-01 58.1 - 2 -75.9183455466 4.55D-01 1.73D-01 58.1 - 3 -75.9330306130 1.82D-01 6.98D-02 58.1 - 4 -75.9359337653 7.88D-03 3.70D-03 58.1 - 5 -75.9359405025 3.73D-05 2.02D-05 58.2 - 6 -75.9359405027 6.41D-08 3.69D-08 58.2 + 1 -75.8077830114 1.24D+00 7.00D-01 118.3 + 2 -75.9183455465 4.55D-01 1.73D-01 118.3 + 3 -75.9330306130 1.82D-01 6.98D-02 118.3 + 4 -75.9359337653 7.88D-03 3.70D-03 118.4 + 5 -75.9359405025 3.73D-05 2.02D-05 118.5 + 6 -75.9359405027 6.41D-08 3.69D-08 118.6 Final RHF results ------------------ - Total SCF energy = -75.935940502740 - One-electron energy = -121.743568794323 - Two-electron energy = 37.202343583323 - Nuclear repulsion energy = 8.605284708260 + Total SCF energy = -75.935940502733 + One-electron energy = -121.743568792170 + Two-electron energy = 37.202343582383 + Nuclear repulsion energy = 8.605284707054 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5945 - 2 -1.3426 - 3 -0.6490 - 4 -0.5750 - 5 -0.5083 - 6 0.1650 - 7 0.2730 - 8 0.9472 - 9 1.0395 - 10 1.1075 - 11 1.1571 - 12 1.3245 - 13 1.4432 - 14 2.0366 - 15 2.0600 + 1 -20.5945 + 2 -1.3426 + 3 -0.6490 + 4 -0.5750 + 5 -0.5083 + 6 0.1650 + 7 0.2730 + 8 0.9472 + 9 1.0395 + 10 1.1075 + 11 1.1571 + 12 1.3245 + 13 1.4432 + 14 2.0366 + 15 2.0600 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.342642D+00 - MO Center= -1.8D-02, 2.3D-14, -9.4D-02, r^2= 5.1D-01 + MO Center= -1.8D-02, 2.7D-15, -9.4D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465988 1 O s 6 0.448040 1 O s 1 -0.205744 1 O s Vector 3 Occ=2.000000D+00 E=-6.490110D-01 - MO Center= -5.4D-03, -1.2D-13, 5.7D-02, r^2= 8.3D-01 + MO Center= -5.4D-03, 3.7D-14, 5.7D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.465369 1 O pz 6 0.405099 1 O s @@ -109479,7 +110359,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.218113 1 O s 18 -0.170631 3 H s Vector 4 Occ=2.000000D+00 E=-5.750137D-01 - MO Center= 5.0D-02, -4.1D-14, -8.9D-02, r^2= 8.1D-01 + MO Center= 5.0D-02, -3.7D-14, -8.9D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.541014 1 O px 7 0.367864 1 O px @@ -109487,13 +110367,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.167326 2 H s Vector 5 Occ=2.000000D+00 E=-5.082556D-01 - MO Center= -5.7D-03, 3.5D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= -5.7D-03, -1.3D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647214 1 O py 8 0.503088 1 O py Vector 6 Occ=0.000000D+00 E= 1.649667D-01 - MO Center= 1.8D-01, 1.4D-13, -8.8D-01, r^2= 1.9D+00 + MO Center= 1.8D-01, -4.8D-14, -8.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027545 1 O s 19 -0.972590 3 H s @@ -109501,7 +110381,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.317704 1 O pz Vector 7 Occ=0.000000D+00 E= 2.730470D-01 - MO Center= -2.0D-01, 7.7D-15, -7.9D-01, r^2= 2.2D+00 + MO Center= -2.0D-01, 6.0D-15, -7.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.705624 2 H s 19 -1.325503 3 H s @@ -109509,7 +110389,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.320223 1 O s Vector 8 Occ=0.000000D+00 E= 9.472283D-01 - MO Center= 4.4D-01, -1.1D-14, -5.9D-01, r^2= 1.4D+00 + MO Center= 4.4D-01, 7.4D-15, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.235364 3 H s 18 -1.086864 3 H s @@ -109519,7 +110399,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.178282 1 O px Vector 9 Occ=0.000000D+00 E= 1.039489D+00 - MO Center= -2.6D-01, -6.9D-14, -4.8D-01, r^2= 1.3D+00 + MO Center= -2.6D-01, 7.8D-14, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.058710 2 H s 6 1.016452 1 O s @@ -109529,7 +110409,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.201600 1 O px 10 -0.192694 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.107523D+00 - MO Center= -3.2D-02, -7.6D-13, 5.8D-01, r^2= 1.1D+00 + MO Center= -3.2D-02, 8.6D-13, 5.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.077027 1 O s 2 -1.030207 1 O s @@ -109539,13 +110419,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.152627 3 H s Vector 11 Occ=0.000000D+00 E= 1.157074D+00 - MO Center= -4.7D-03, 7.5D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -4.7D-03, -7.3D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039796 1 O py 4 -0.957679 1 O py Vector 12 Occ=0.000000D+00 E= 1.324478D+00 - MO Center= -3.1D-02, -1.8D-16, 9.8D-02, r^2= 1.4D+00 + MO Center= -3.1D-02, 5.8D-15, 9.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.339971 1 O px 3 -0.992213 1 O px @@ -109553,7 +110433,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.189804 2 H s Vector 13 Occ=0.000000D+00 E= 1.443203D+00 - MO Center= -2.2D-02, 1.7D-15, -7.6D-02, r^2= 1.3D+00 + MO Center= -2.2D-02, -6.8D-14, -7.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.550976 1 O s 9 -1.489214 1 O pz @@ -109563,13 +110443,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.311758 3 H s 10 -0.268513 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.036613D+00 - MO Center= -3.0D-03, -1.3D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -3.0D-03, 3.0D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.726481 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.059999D+00 - MO Center= -3.9D-03, 7.5D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -3.9D-03, -2.3D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.008288 1 O dxx 13 -0.582888 1 O dyy @@ -109578,13 +110458,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.212128898078 0.000000000000 0.363800271706 - 0.000000000000 7.243241829373 0.000000000000 - 0.363800271706 0.000000000000 2.031112931296 + 5.212128899130 0.000000000000 0.363800271983 + 0.000000000000 7.243241831406 0.000000000000 + 0.363800271983 0.000000000000 2.031112932276 Mulliken analysis of the total density -------------------------------------- @@ -109600,17 +110480,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.008733 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.133378 0.000000 -0.547680 2 2 0 0 -4.600459 0.000000 2.014674 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.094741 0.000000 -0.340195 2 0 2 0 -5.499780 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.341856 0.000000 4.689317 NWChem Property Module @@ -109623,10 +110503,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1334114923 A.U. - DMX 0.0087332724 DMXEFC 0.0000000000 + DMX 0.0087332723 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.1333778456 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. @@ -109655,8 +110535,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -109670,7 +110550,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 62.1s + Forming initial guess at 119.5s Loading old vectors from job with title : @@ -109678,7 +110558,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 62.1s + Starting SCF solution at 119.5s @@ -109693,55 +110573,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9511930026 1.25D-01 6.01D-02 58.2 - 2 -75.9527686271 3.10D-03 1.50D-03 58.3 - 3 -75.9527700203 1.80D-06 7.73D-07 58.3 - 4 -75.9527700203 3.85D-08 1.55D-08 58.4 + 1 -75.9511930026 1.25D-01 6.01D-02 118.6 + 2 -75.9527686271 3.10D-03 1.50D-03 118.7 + 3 -75.9527700203 1.80D-06 7.73D-07 118.8 + 4 -75.9527700203 3.85D-08 1.55D-08 118.9 Final RHF results ------------------ - Total SCF energy = -75.952770020304 - One-electron energy = -122.049622521820 - Two-electron energy = 37.345814346367 - Nuclear repulsion energy = 8.751038155149 + Total SCF energy = -75.952770020292 + One-electron energy = -122.049622519769 + Two-electron energy = 37.345814345467 + Nuclear repulsion energy = 8.751038154011 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5893 - 2 -1.3476 - 3 -0.6423 - 4 -0.5921 - 5 -0.5077 - 6 0.1738 - 7 0.2798 - 8 0.9410 - 9 1.0832 - 10 1.1201 - 11 1.1583 - 12 1.3346 - 13 1.4642 - 14 2.0369 - 15 2.0440 + 1 -20.5893 + 2 -1.3476 + 3 -0.6423 + 4 -0.5921 + 5 -0.5077 + 6 0.1738 + 7 0.2798 + 8 0.9410 + 9 1.0832 + 10 1.1201 + 11 1.1583 + 12 1.3346 + 13 1.4642 + 14 2.0369 + 15 2.0440 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.347558D+00 - MO Center= -2.1D-02, 2.6D-14, -9.4D-02, r^2= 5.0D-01 + MO Center= -2.1D-02, 1.4D-14, -9.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466521 1 O s 6 0.444243 1 O s 1 -0.205929 1 O s Vector 3 Occ=2.000000D+00 E=-6.422982D-01 - MO Center= -1.6D-02, 1.2D-14, 9.3D-02, r^2= 7.8D-01 + MO Center= -1.6D-02, 1.3D-14, 9.3D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.476978 1 O pz 6 0.393046 1 O s @@ -109749,20 +110629,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.209807 1 O s Vector 4 Occ=2.000000D+00 E=-5.920645D-01 - MO Center= 6.4D-02, -3.2D-14, -1.0D-01, r^2= 8.1D-01 + MO Center= 6.4D-02, -3.4D-14, -1.0D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.523595 1 O px 7 0.351038 1 O px 18 0.234070 3 H s 19 0.220624 3 H s Vector 5 Occ=2.000000D+00 E=-5.077280D-01 - MO Center= -5.9D-03, -1.2D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= -5.9D-03, -3.2D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645966 1 O py 8 0.504408 1 O py Vector 6 Occ=0.000000D+00 E= 1.738066D-01 - MO Center= 1.9D-01, 2.6D-14, -8.8D-01, r^2= 2.0D+00 + MO Center= 1.9D-01, -4.9D-14, -8.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.095440 1 O s 19 -1.004277 3 H s @@ -109770,7 +110650,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.298169 1 O pz Vector 7 Occ=0.000000D+00 E= 2.797513D-01 - MO Center= -2.1D-01, 8.3D-15, -7.7D-01, r^2= 2.2D+00 + MO Center= -2.1D-01, 6.5D-15, -7.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.682444 2 H s 19 -1.291634 3 H s @@ -109778,7 +110658,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.329831 1 O s Vector 8 Occ=0.000000D+00 E= 9.410457D-01 - MO Center= 3.2D-01, -4.9D-16, -4.9D-01, r^2= 1.5D+00 + MO Center= 3.2D-01, 1.8D-15, -4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.116009 3 H s 18 -1.001518 3 H s @@ -109787,7 +110667,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.254893 1 O px Vector 9 Occ=0.000000D+00 E= 1.083219D+00 - MO Center= -4.5D-02, 8.3D-14, -2.6D-01, r^2= 1.7D+00 + MO Center= -4.5D-02, 3.9D-14, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.762688 1 O s 2 -0.962149 1 O s @@ -109797,7 +110677,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.244431 1 O pz 7 0.199447 1 O px Vector 10 Occ=0.000000D+00 E= 1.120109D+00 - MO Center= -1.2D-01, 1.8D-13, 3.7D-01, r^2= 1.1D+00 + MO Center= -1.2D-01, 4.1D-13, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.460513 1 O s 5 -0.797934 1 O pz @@ -109807,17 +110687,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.198331 1 O dyy 17 0.154123 2 H s Vector 11 Occ=0.000000D+00 E= 1.158266D+00 - MO Center= -4.7D-03, -1.8D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -4.7D-03, -3.8D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039171 1 O py 4 -0.958516 1 O py Vector 12 Occ=0.000000D+00 E= 1.334588D+00 - MO Center= -5.4D-02, 2.6D-15, 7.9D-02, r^2= 1.4D+00 + MO Center= -5.4D-02, 3.7D-15, 7.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.356912 1 O px 17 1.000977 2 H s - 3 -0.997588 1 O px 19 -0.835252 3 H s + 7 1.356912 1 O px 3 -0.997588 1 O px + 17 1.000977 2 H s 19 -0.835252 3 H s 16 -0.205588 2 H s 6 -0.204272 1 O s Vector 13 Occ=0.000000D+00 E= 1.464247D+00 @@ -109831,13 +110711,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.354022 3 H s 10 -0.305760 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.036943D+00 - MO Center= -2.2D-03, -2.3D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= -2.2D-03, 2.9D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.722367 1 O dyz 11 0.166335 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.043981D+00 - MO Center= -3.8D-03, 1.4D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -3.8D-03, -1.7D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.017478 1 O dxx 13 -0.496971 1 O dyy @@ -109846,13 +110726,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.718286106862 0.000000000000 0.357915429122 - 0.000000000000 6.984020825752 0.000000000000 - 0.357915429122 0.000000000000 2.265734718890 + 4.718286107896 0.000000000000 0.357915429390 + 0.000000000000 6.984020827603 0.000000000000 + 0.357915429390 0.000000000000 2.265734719707 Mulliken analysis of the total density -------------------------------------- @@ -109878,7 +110758,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.093408 0.000000 -0.335029 2 0 2 0 -5.475563 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.491581 0.000000 4.240445 NWChem Property Module @@ -109891,7 +110771,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1114186431 A.U. DMX 0.0095705829 DMXEFC 0.0000000000 @@ -109923,8 +110803,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -109938,7 +110818,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 62.2s + Forming initial guess at 119.8s Loading old vectors from job with title : @@ -109946,7 +110826,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 62.2s + Starting SCF solution at 119.8s @@ -109961,55 +110841,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9664143828 1.16D-01 5.15D-02 58.4 - 2 -75.9676765301 1.00D-02 5.34D-03 58.4 - 3 -75.9676932709 4.34D-05 3.28D-05 58.5 - 4 -75.9676932712 2.86D-08 1.52D-08 58.5 + 1 -75.9664143828 1.16D-01 5.15D-02 118.9 + 2 -75.9676765301 1.00D-02 5.34D-03 119.0 + 3 -75.9676932709 4.34D-05 3.28D-05 119.0 + 4 -75.9676932712 2.86D-08 1.52D-08 119.1 Final RHF results ------------------ - Total SCF energy = -75.967693271172 - One-electron energy = -122.334051685947 - Two-electron energy = 37.479199167699 - Nuclear repulsion energy = 8.887159247077 + Total SCF energy = -75.967693271156 + One-electron energy = -122.334051684046 + Two-electron energy = 37.479199166861 + Nuclear repulsion energy = 8.887159246029 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5841 - 2 -1.3513 - 3 -0.6372 - 4 -0.6081 - 5 -0.5070 - 6 0.1822 - 7 0.2864 - 8 0.9380 - 9 1.1060 - 10 1.1478 - 11 1.1595 - 12 1.3449 - 13 1.4849 - 14 2.0257 - 15 2.0383 + 1 -20.5841 + 2 -1.3513 + 3 -0.6372 + 4 -0.6081 + 5 -0.5070 + 6 0.1822 + 7 0.2864 + 8 0.9380 + 9 1.1060 + 10 1.1478 + 11 1.1595 + 12 1.3449 + 13 1.4849 + 14 2.0257 + 15 2.0383 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.351330D+00 - MO Center= -2.4D-02, 2.5D-14, -9.2D-02, r^2= 5.0D-01 + MO Center= -2.4D-02, 1.4D-14, -9.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467577 1 O s 6 0.440418 1 O s 1 -0.206246 1 O s Vector 3 Occ=2.000000D+00 E=-6.372410D-01 - MO Center= -3.5D-02, -6.0D-15, 9.8D-02, r^2= 7.5D-01 + MO Center= -3.5D-02, 1.5D-15, 9.8D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.455563 1 O pz 6 0.360162 1 O s @@ -110018,7 +110898,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.157868 2 H s Vector 4 Occ=2.000000D+00 E=-6.081128D-01 - MO Center= 8.6D-02, -1.5D-14, -8.7D-02, r^2= 8.2D-01 + MO Center= 8.6D-02, -2.2D-14, -8.7D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.473837 1 O px 7 0.314411 1 O px @@ -110026,13 +110906,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.207224 1 O pz 9 -0.152339 1 O pz Vector 5 Occ=2.000000D+00 E=-5.070370D-01 - MO Center= -6.1D-03, -1.2D-13, 1.2D-01, r^2= 6.0D-01 + MO Center= -6.1D-03, -3.3D-14, 1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644828 1 O py 8 0.505626 1 O py Vector 6 Occ=0.000000D+00 E= 1.821894D-01 - MO Center= 2.0D-01, 2.7D-14, -8.7D-01, r^2= 2.1D+00 + MO Center= 2.0D-01, -5.1D-14, -8.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.160362 1 O s 19 -1.033446 3 H s @@ -110040,7 +110920,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.280473 1 O pz Vector 7 Occ=0.000000D+00 E= 2.863535D-01 - MO Center= -2.1D-01, 9.0D-15, -7.4D-01, r^2= 2.3D+00 + MO Center= -2.1D-01, 7.3D-15, -7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.666056 2 H s 19 -1.268018 3 H s @@ -110048,7 +110928,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.333006 1 O px Vector 8 Occ=0.000000D+00 E= 9.379828D-01 - MO Center= 2.8D-01, 2.0D-16, -4.1D-01, r^2= 1.5D+00 + MO Center= 2.8D-01, 2.0D-15, -4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.014945 3 H s 18 -0.960987 3 H s @@ -110057,7 +110937,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.283004 1 O s Vector 9 Occ=0.000000D+00 E= 1.105968D+00 - MO Center= 7.0D-02, 2.5D-13, 3.2D-01, r^2= 1.7D+00 + MO Center= 7.0D-02, 2.2D-13, 3.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.256113 1 O s 2 -1.181117 1 O s @@ -110067,7 +110947,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.337797 1 O dzz 18 0.323645 3 H s Vector 10 Occ=0.000000D+00 E= 1.147811D+00 - MO Center= -1.6D-01, -2.5D-13, -1.8D-01, r^2= 1.1D+00 + MO Center= -1.6D-01, 4.2D-13, -1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.803477 1 O pz 16 0.772647 2 H s @@ -110077,13 +110957,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.186619 1 O s Vector 11 Occ=0.000000D+00 E= 1.159532D+00 - MO Center= -4.7D-03, 7.3D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= -4.7D-03, -5.8D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038612 1 O py 4 -0.959276 1 O py Vector 12 Occ=0.000000D+00 E= 1.344898D+00 - MO Center= -8.5D-02, 2.5D-15, 5.9D-02, r^2= 1.4D+00 + MO Center= -8.5D-02, 3.8D-15, 5.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.371836 1 O px 17 1.038764 2 H s @@ -110091,7 +110971,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.298625 1 O s 16 -0.223739 2 H s Vector 13 Occ=0.000000D+00 E= 1.484882D+00 - MO Center= -5.4D-03, -3.1D-14, -1.2D-01, r^2= 1.3D+00 + MO Center= -5.4D-03, -3.5D-14, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.848379 1 O s 9 -1.467853 1 O pz @@ -110101,14 +110981,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.392713 3 H s 10 -0.356592 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.025664D+00 - MO Center= -3.8D-03, 2.2D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -3.8D-03, -2.5D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.012361 1 O dxx 15 -0.568575 1 O dzz 13 -0.387747 1 O dyy 6 -0.153243 1 O s Vector 15 Occ=0.000000D+00 E= 2.038325D+00 - MO Center= -9.8D-04, -1.5D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= -9.8D-04, 4.2D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.712882 1 O dyz 11 0.245628 1 O dxy @@ -110116,13 +110996,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.249048451091 0.000000000000 0.352030586401 - 0.000000000000 6.762298683364 0.000000000000 - 0.352030586401 0.000000000000 2.513250232272 + 4.249048452103 0.000000000000 0.352030586661 + 0.000000000000 6.762298685004 0.000000000000 + 0.352030586661 0.000000000000 2.513250232901 Mulliken analysis of the total density -------------------------------------- @@ -110138,7 +111018,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.011462 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -110148,7 +111028,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.093484 0.000000 -0.329864 2 0 2 0 -5.450229 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.644634 0.000000 3.814631 NWChem Property Module @@ -110161,7 +111041,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0825771248 A.U. DMX 0.0114619612 DMXEFC 0.0000000000 @@ -110170,12 +111050,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0825771248 A.U. - Dipole moment 2.7516573818 Debye(s) - DMX 0.0291336197 DMXEFC 0.0000000000 + Dipole moment 2.7516573819 Debye(s) + DMX 0.0291336196 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7515031490 DMZEFC 0.0000000000 + DMZ -2.7515031491 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7516573818 DEBYE(S) + Total dipole 2.7516573819 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -110193,8 +111073,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -110208,7 +111088,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 62.4s + Forming initial guess at 120.0s Loading old vectors from job with title : @@ -110216,7 +111096,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 62.4s + Starting SCF solution at 120.0s @@ -110231,55 +111111,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9792429873 1.07D-01 4.11D-02 58.5 - 2 -75.9802689696 8.02D-03 3.60D-03 58.6 - 3 -75.9802790701 3.34D-05 2.22D-05 58.6 - 4 -75.9802790702 1.95D-08 7.90D-09 58.6 + 1 -75.9792429873 1.07D-01 4.11D-02 119.2 + 2 -75.9802689696 8.02D-03 3.60D-03 119.2 + 3 -75.9802790701 3.34D-05 2.22D-05 119.3 + 4 -75.9802790702 1.95D-08 7.90D-09 119.4 Final RHF results ------------------ - Total SCF energy = -75.980279070200 - One-electron energy = -122.590708219935 - Two-electron energy = 37.600275706334 - Nuclear repulsion energy = 9.010153443401 + Total SCF energy = -75.980279070202 + One-electron energy = -122.590708218652 + Two-electron energy = 37.600275705780 + Nuclear repulsion energy = 9.010153442670 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5789 - 2 -1.3539 - 3 -0.6416 - 4 -0.6146 - 5 -0.5061 - 6 0.1898 - 7 0.2924 - 8 0.9404 - 9 1.1150 - 10 1.1609 - 11 1.1791 - 12 1.3553 - 13 1.5000 - 14 2.0075 - 15 2.0406 + 1 -20.5789 + 2 -1.3539 + 3 -0.6416 + 4 -0.6146 + 5 -0.5061 + 6 0.1898 + 7 0.2924 + 8 0.9404 + 9 1.1150 + 10 1.1609 + 11 1.1791 + 12 1.3553 + 13 1.5000 + 14 2.0075 + 15 2.0406 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.353890D+00 - MO Center= -2.7D-02, 2.4D-14, -8.9D-02, r^2= 5.0D-01 + MO Center= -2.7D-02, 1.5D-14, -8.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468989 1 O s 6 0.436813 1 O s 1 -0.206674 1 O s Vector 3 Occ=2.000000D+00 E=-6.416162D-01 - MO Center= -2.3D-02, -4.1D-14, -1.1D-02, r^2= 7.5D-01 + MO Center= -2.3D-02, -3.0D-14, -1.1D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.443012 1 O px 5 0.288346 1 O pz @@ -110288,7 +111168,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.171027 2 H s Vector 4 Occ=2.000000D+00 E=-6.145585D-01 - MO Center= 7.7D-02, 2.2D-14, 4.0D-02, r^2= 8.1D-01 + MO Center= 7.7D-02, 7.9D-15, 4.0D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.425319 1 O pz 6 0.301281 1 O s @@ -110297,13 +111177,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.182268 3 H s 2 0.167427 1 O s Vector 5 Occ=2.000000D+00 E=-5.061303D-01 - MO Center= -6.3D-03, -1.2D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= -6.3D-03, -3.2D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643778 1 O py 8 0.506763 1 O py Vector 6 Occ=0.000000D+00 E= 1.898231D-01 - MO Center= 2.0D-01, 2.8D-14, -8.4D-01, r^2= 2.1D+00 + MO Center= 2.0D-01, -5.2D-14, -8.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.221189 1 O s 19 -1.060328 3 H s @@ -110311,7 +111191,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.264570 1 O pz Vector 7 Occ=0.000000D+00 E= 2.924077D-01 - MO Center= -2.2D-01, 9.6D-15, -7.2D-01, r^2= 2.3D+00 + MO Center= -2.2D-01, 8.0D-15, -7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.654262 2 H s 19 -1.251414 3 H s @@ -110319,7 +111199,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.333200 1 O px Vector 8 Occ=0.000000D+00 E= 9.404107D-01 - MO Center= 2.6D-01, 4.5D-16, -3.3D-01, r^2= 1.5D+00 + MO Center= 2.6D-01, 2.4D-15, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.942724 3 H s 19 -0.926003 3 H s @@ -110328,7 +111208,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.266825 1 O s Vector 9 Occ=0.000000D+00 E= 1.114975D+00 - MO Center= 6.9D-02, 2.7D-13, 5.0D-01, r^2= 1.4D+00 + MO Center= 6.9D-02, 2.9D-13, 5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.195680 1 O s 2 -1.138071 1 O s @@ -110338,23 +111218,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.367019 1 O dzz 16 0.320414 2 H s Vector 10 Occ=0.000000D+00 E= 1.160879D+00 - MO Center= -4.6D-03, -3.8D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -4.6D-03, -1.7D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038104 1 O py 4 -0.959973 1 O py Vector 11 Occ=0.000000D+00 E= 1.179063D+00 - MO Center= -1.1D-01, 1.8D-13, -3.4D-01, r^2= 1.1D+00 + MO Center= -1.1D-01, -5.7D-14, -3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.814645 2 H s 5 0.749986 1 O pz 19 -0.551111 3 H s 18 0.526017 3 H s - 17 -0.504131 2 H s 6 0.403139 1 O s + 17 -0.504131 2 H s 6 0.403138 1 O s 9 -0.332504 1 O pz 7 0.307991 1 O px 2 -0.286424 1 O s 13 -0.187788 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.355304D+00 - MO Center= -1.2D-01, 2.2D-15, 3.7D-02, r^2= 1.4D+00 + MO Center= -1.2D-01, 3.6D-15, 3.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.384263 1 O px 17 1.078958 2 H s @@ -110363,7 +111243,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.181268 1 O s Vector 13 Occ=0.000000D+00 E= 1.499995D+00 - MO Center= 1.1D-03, -2.6D-14, -1.6D-01, r^2= 1.3D+00 + MO Center= 1.1D-03, -3.9D-14, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.981435 1 O s 9 -1.438642 1 O pz @@ -110373,14 +111253,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.431446 3 H s 10 -0.424768 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.007480D+00 - MO Center= -3.9D-03, -4.4D-16, 1.4D-01, r^2= 6.1D-01 + MO Center= -3.9D-03, -1.6D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.983060 1 O dxx 15 -0.683890 1 O dzz 13 -0.255159 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.040634D+00 - MO Center= 1.2D-03, -1.2D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.2D-03, 3.9D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.684902 1 O dyz 11 0.394564 1 O dxy @@ -110388,13 +111268,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.804415930766 0.000000000000 0.346145743545 - 0.000000000000 6.578075402207 0.000000000000 - 0.346145743545 0.000000000000 2.773659471441 + 3.804415931013 0.000000000000 0.346145743786 + 0.000000000000 6.578075403329 0.000000000000 + 0.346145743786 0.000000000000 2.773659472316 Mulliken analysis of the total density -------------------------------------- @@ -110410,7 +111290,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.014211 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -110420,7 +111300,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.094604 0.000000 -0.324698 2 0 2 0 -5.425553 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.798181 0.000000 3.411877 NWChem Property Module @@ -110433,14 +111313,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0488951296 A.U. + Dipole moment 1.0488951295 A.U. DMX 0.0142111777 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.0487988536 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0488951296 A.U. + Total dipole 1.0488951295 A.U. Dipole moment 2.6660456422 Debye(s) DMX 0.0361214837 DMXEFC 0.0000000000 @@ -110465,8 +111345,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -110480,7 +111360,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 62.5s + Forming initial guess at 120.3s Loading old vectors from job with title : @@ -110488,7 +111368,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 62.5s + Starting SCF solution at 120.3s @@ -110503,55 +111383,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9894309994 9.89D-02 5.34D-02 58.7 - 2 -75.9902671268 6.52D-03 3.51D-03 58.7 - 3 -75.9902734443 2.89D-05 1.44D-05 58.7 - 4 -75.9902734444 1.58D-08 7.42D-09 58.8 + 1 -75.9894309994 9.89D-02 5.34D-02 119.5 + 2 -75.9902671268 6.52D-03 3.51D-03 119.5 + 3 -75.9902734443 2.89D-05 1.44D-05 119.6 + 4 -75.9902734444 1.58D-08 7.42D-09 119.7 Final RHF results ------------------ - Total SCF energy = -75.990273444391 - One-electron energy = -122.813691008970 - Two-electron energy = 37.706827139209 - Nuclear repulsion energy = 9.116590425370 + Total SCF energy = -75.990273444387 + One-electron energy = -122.813691007884 + Two-electron energy = 37.706827138739 + Nuclear repulsion energy = 9.116590424759 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5738 - 2 -1.3552 - 3 -0.6573 - 4 -0.6088 - 5 -0.5050 - 6 0.1965 - 7 0.2976 - 8 0.9487 - 9 1.1211 - 10 1.1623 - 11 1.2018 - 12 1.3656 - 13 1.5036 - 14 1.9940 - 15 2.0432 + 1 -20.5738 + 2 -1.3552 + 3 -0.6573 + 4 -0.6088 + 5 -0.5050 + 6 0.1965 + 7 0.2976 + 8 0.9487 + 9 1.1211 + 10 1.1623 + 11 1.2018 + 12 1.3656 + 13 1.5036 + 14 1.9940 + 15 2.0432 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.355182D+00 - MO Center= -3.1D-02, 2.4D-14, -8.4D-02, r^2= 5.0D-01 + MO Center= -3.1D-02, 1.6D-14, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470581 1 O s 6 0.433788 1 O s 1 -0.207195 1 O s 16 0.150189 2 H s Vector 3 Occ=2.000000D+00 E=-6.573190D-01 - MO Center= 1.2D-02, -4.7D-14, -7.7D-02, r^2= 7.6D-01 + MO Center= 1.2D-02, -3.9D-14, -7.7D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500289 1 O px 7 0.313153 1 O px @@ -110559,7 +111439,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.155741 1 O pz 17 -0.150056 2 H s Vector 4 Occ=2.000000D+00 E=-6.087755D-01 - MO Center= 4.5D-02, 3.0D-14, 1.2D-01, r^2= 7.6D-01 + MO Center= 4.5D-02, 1.5D-14, 1.2D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.501989 1 O pz 9 0.349399 1 O pz @@ -110567,13 +111447,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.185290 1 O s Vector 5 Occ=2.000000D+00 E=-5.049741D-01 - MO Center= -6.5D-03, -1.2D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= -6.5D-03, -3.1D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642796 1 O py 8 0.507844 1 O py Vector 6 Occ=0.000000D+00 E= 1.965024D-01 - MO Center= 2.1D-01, 2.8D-14, -8.1D-01, r^2= 2.2D+00 + MO Center= 2.1D-01, -5.3D-14, -8.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.276582 1 O s 19 -1.084946 3 H s @@ -110581,7 +111461,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.250362 1 O pz Vector 7 Occ=0.000000D+00 E= 2.976084D-01 - MO Center= -2.3D-01, 1.0D-14, -7.1D-01, r^2= 2.4D+00 + MO Center= -2.3D-01, 8.7D-15, -7.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.645385 2 H s 19 -1.238993 3 H s @@ -110589,7 +111469,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.331683 1 O px Vector 8 Occ=0.000000D+00 E= 9.486576D-01 - MO Center= 2.6D-01, 6.4D-16, -2.6D-01, r^2= 1.5D+00 + MO Center= 2.6D-01, 3.0D-15, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.938461 3 H s 19 -0.845735 3 H s @@ -110598,7 +111478,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.260938 1 O s Vector 9 Occ=0.000000D+00 E= 1.121107D+00 - MO Center= 6.6D-02, 2.6D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= 6.6D-02, 3.0D-13, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.086042 1 O s 2 -1.082091 1 O s @@ -110608,13 +111488,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.336331 2 H s 16 0.277800 2 H s Vector 10 Occ=0.000000D+00 E= 1.162304D+00 - MO Center= -4.5D-03, -2.5D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -4.5D-03, -2.3D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037631 1 O py 4 -0.960624 1 O py Vector 11 Occ=0.000000D+00 E= 1.201834D+00 - MO Center= -7.3D-02, 6.4D-14, -3.6D-01, r^2= 1.1D+00 + MO Center= -7.3D-02, -3.0D-15, -3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.820392 2 H s 5 0.716721 1 O pz @@ -110624,7 +111504,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.317214 1 O pz 13 -0.231684 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.365566D+00 - MO Center= -1.6D-01, 1.5D-15, 1.7D-02, r^2= 1.3D+00 + MO Center= -1.6D-01, 3.7D-15, 1.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.395372 1 O px 17 1.114200 2 H s @@ -110633,7 +111513,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.226745 1 O s Vector 13 Occ=0.000000D+00 E= 1.503593D+00 - MO Center= 4.7D-03, -2.7D-14, -2.1D-01, r^2= 1.3D+00 + MO Center= 4.7D-03, -4.6D-14, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.121325 1 O s 9 -1.399117 1 O pz @@ -110643,13 +111523,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.475996 3 H s 5 0.459189 1 O pz Vector 14 Occ=0.000000D+00 E= 1.993953D+00 - MO Center= -3.9D-03, -2.2D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -3.9D-03, -7.6D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921855 1 O dxx 15 -0.798270 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.043193D+00 - MO Center= 5.8D-03, 2.2D-16, 1.5D-01, r^2= 6.1D-01 + MO Center= 5.8D-03, 3.9D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.560553 1 O dyz 11 0.748399 1 O dxy @@ -110657,13 +111537,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.384388545886 0.000000000000 0.340260900551 - 0.000000000000 6.431350982283 0.000000000000 - 0.340260900551 0.000000000000 3.046962436398 + 3.384388546146 0.000000000000 0.340260900784 + 0.000000000000 6.431350983206 0.000000000000 + 0.340260900784 0.000000000000 3.046962437060 Mulliken analysis of the total density -------------------------------------- @@ -110679,7 +111559,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.017634 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -110689,7 +111569,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.096468 0.000000 -0.319532 2 0 2 0 -5.403019 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.950320 0.000000 3.032182 NWChem Property Module @@ -110702,7 +111582,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0117951574 A.U. DMX 0.0176339060 DMXEFC 0.0000000000 @@ -110711,12 +111591,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0117951574 A.U. - Dipole moment 2.5717462063 Debye(s) + Dipole moment 2.5717462062 Debye(s) DMX 0.0448212570 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.5713555966 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.5717462063 DEBYE(S) + Total dipole 2.5717462062 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -110734,8 +111614,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -110749,7 +111629,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 62.7s + Forming initial guess at 120.6s Loading old vectors from job with title : @@ -110757,7 +111637,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 62.7s + Starting SCF solution at 120.6s @@ -110772,62 +111652,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9968907059 9.17D-02 4.93D-02 58.8 - 2 -75.9975779133 5.59D-03 3.05D-03 58.8 - 3 -75.9975822326 2.71D-05 1.11D-05 58.9 - 4 -75.9975822327 1.92D-08 8.49D-09 58.9 + 1 -75.9968907059 9.17D-02 4.93D-02 119.8 + 2 -75.9975779133 5.59D-03 3.05D-03 119.8 + 3 -75.9975822326 2.71D-05 1.11D-05 119.9 + 4 -75.9975822327 1.92D-08 8.49D-09 120.0 Final RHF results ------------------ - Total SCF energy = -75.997582232680 - One-electron energy = -122.997668868707 - Two-electron energy = 37.796844759622 - Nuclear repulsion energy = 9.203241876404 + Total SCF energy = -75.997582232675 + One-electron energy = -122.997668867876 + Two-electron energy = 37.796844759260 + Nuclear repulsion energy = 9.203241875941 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5688 - 2 -1.3552 - 3 -0.6752 - 4 -0.5993 - 5 -0.5035 - 6 0.2021 - 7 0.3018 - 8 0.9627 - 9 1.1262 - 10 1.1638 - 11 1.2136 - 12 1.3753 - 13 1.4925 - 14 1.9898 - 15 2.0430 + 1 -20.5688 + 2 -1.3552 + 3 -0.6752 + 4 -0.5993 + 5 -0.5035 + 6 0.2021 + 7 0.3018 + 8 0.9627 + 9 1.1262 + 10 1.1638 + 11 1.2136 + 12 1.3753 + 13 1.4925 + 14 1.9898 + 15 2.0430 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.355155D+00 - MO Center= -3.4D-02, 2.4D-14, -7.9D-02, r^2= 5.0D-01 + MO Center= -3.4D-02, 1.7D-14, -7.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472191 1 O s 6 0.431721 1 O s 1 -0.207793 1 O s 16 0.151526 2 H s Vector 3 Occ=2.000000D+00 E=-6.752078D-01 - MO Center= 2.8D-02, -4.6D-14, -9.3D-02, r^2= 7.6D-01 + MO Center= 2.8D-02, -3.9D-14, -9.3D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508297 1 O px 7 0.313327 1 O px 16 -0.245209 2 H s 18 0.194026 3 H s Vector 4 Occ=2.000000D+00 E=-5.992540D-01 - MO Center= 3.1D-02, 2.9D-14, 1.5D-01, r^2= 7.3D-01 + MO Center= 3.1D-02, 1.4D-14, 1.5D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.525837 1 O pz 9 0.369448 1 O pz @@ -110835,13 +111715,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.182283 1 O s Vector 5 Occ=2.000000D+00 E=-5.035414D-01 - MO Center= -6.7D-03, -1.2D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= -6.7D-03, -3.1D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641858 1 O py 8 0.508890 1 O py Vector 6 Occ=0.000000D+00 E= 2.020830D-01 - MO Center= 2.2D-01, 2.8D-14, -7.7D-01, r^2= 2.3D+00 + MO Center= 2.2D-01, -5.3D-14, -7.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.325184 1 O s 19 -1.107146 3 H s @@ -110849,7 +111729,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.237714 1 O pz Vector 7 Occ=0.000000D+00 E= 3.017789D-01 - MO Center= -2.4D-01, 1.1D-14, -6.8D-01, r^2= 2.5D+00 + MO Center= -2.4D-01, 9.3D-15, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.638236 2 H s 19 -1.228432 3 H s @@ -110857,7 +111737,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.328903 1 O px Vector 8 Occ=0.000000D+00 E= 9.626609D-01 - MO Center= 2.6D-01, 6.4D-16, -2.0D-01, r^2= 1.5D+00 + MO Center= 2.6D-01, 3.6D-15, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.946105 3 H s 19 -0.775042 3 H s @@ -110866,7 +111746,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.260711 1 O s Vector 9 Occ=0.000000D+00 E= 1.126249D+00 - MO Center= 6.9D-02, 2.4D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= 6.9D-02, 2.8D-13, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.973383 1 O s 2 -1.030873 1 O s @@ -110876,13 +111756,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.308565 2 H s 16 0.281794 2 H s Vector 10 Occ=0.000000D+00 E= 1.163806D+00 - MO Center= -4.5D-03, -2.1D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -4.5D-03, -2.2D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037179 1 O py 4 -0.961243 1 O py Vector 11 Occ=0.000000D+00 E= 1.213644D+00 - MO Center= -5.5D-02, 4.8D-14, -3.3D-01, r^2= 1.1D+00 + MO Center= -5.5D-02, 4.6D-15, -3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.840093 2 H s 5 0.687234 1 O pz @@ -110892,7 +111772,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.282662 1 O pz 13 -0.239722 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.375271D+00 - MO Center= -1.9D-01, 1.4D-15, 3.1D-03, r^2= 1.3D+00 + MO Center= -1.9D-01, 3.7D-15, 3.1D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.408839 1 O px 17 1.134243 2 H s @@ -110901,23 +111781,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.251841 1 O s Vector 13 Occ=0.000000D+00 E= 1.492452D+00 - MO Center= 4.3D-03, -3.6D-14, -2.8D-01, r^2= 1.3D+00 + MO Center= 4.3D-03, -5.7D-14, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.277552 1 O s 9 -1.348365 1 O pz 2 -1.232291 1 O s 17 -0.741043 2 H s - 10 -0.580730 1 O dxx 18 -0.541033 3 H s - 16 -0.540104 2 H s 19 -0.530572 3 H s + 10 -0.580730 1 O dxx 16 -0.540104 2 H s + 18 -0.541033 3 H s 19 -0.530572 3 H s 15 -0.480298 1 O dzz 5 0.448336 1 O pz Vector 14 Occ=0.000000D+00 E= 1.989802D+00 - MO Center= -3.7D-03, -1.3D-16, 1.6D-01, r^2= 6.1D-01 + MO Center= -3.7D-03, 1.8D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.895104 1 O dzz 10 -0.831220 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.043001D+00 - MO Center= 8.4D-03, 2.9D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 8.4D-03, 3.5D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.400177 1 O dxy 14 1.018561 1 O dyz @@ -110925,13 +111805,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.988966296451 0.000000000000 0.334376057422 - 0.000000000000 6.322125423592 0.000000000000 - 0.334376057422 0.000000000000 3.333159127141 + 2.988966296721 0.000000000000 0.334376057646 + 0.000000000000 6.322125424289 0.000000000000 + 0.334376057646 0.000000000000 3.333159127568 Mulliken analysis of the total density -------------------------------------- @@ -110947,7 +111827,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.021583 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -110957,7 +111837,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.098870 0.000000 -0.314366 2 0 2 0 -5.383816 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.099854 0.000000 2.675546 NWChem Property Module @@ -110970,21 +111850,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9722133414 A.U. + Dipole moment 0.9722133415 A.U. DMX 0.0215827890 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.9719737468 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9722133414 A.U. + Total dipole 0.9722133415 A.U. - Dipole moment 2.4711385049 Debye(s) + Dipole moment 2.4711385050 Debye(s) DMX 0.0548583923 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4705295115 DMZEFC 0.0000000000 + DMZ -2.4705295116 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4711385049 DEBYE(S) + Total dipole 2.4711385050 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -111002,8 +111882,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -111017,7 +111897,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 62.8s + Forming initial guess at 120.9s Loading old vectors from job with title : @@ -111025,7 +111905,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 62.8s + Starting SCF solution at 120.9s @@ -111040,62 +111920,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0016638951 8.61D-02 4.34D-02 59.0 - 2 -76.0022391487 5.17D-03 2.68D-03 59.0 - 3 -76.0022425228 2.38D-05 9.73D-06 59.0 - 4 -76.0022425229 9.74D-08 6.20D-08 59.1 + 1 -76.0016638951 8.61D-02 4.34D-02 120.1 + 2 -76.0022391487 5.17D-03 2.68D-03 120.1 + 3 -76.0022425228 2.38D-05 9.73D-06 120.2 + 4 -76.0022425229 9.74D-08 6.20D-08 120.3 Final RHF results ------------------ - Total SCF energy = -76.002242522905 - One-electron energy = -123.138168901960 - Two-electron energy = 37.868685303003 - Nuclear repulsion energy = 9.267241076052 + Total SCF energy = -76.002242522896 + One-electron energy = -123.138168901429 + Two-electron energy = 37.868685302769 + Nuclear repulsion energy = 9.267241075764 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5641 - 2 -1.3538 - 3 -0.6925 - 4 -0.5882 - 5 -0.5018 - 6 0.2065 - 7 0.3049 - 8 0.9821 - 9 1.1306 - 10 1.1654 - 11 1.2134 - 12 1.3839 - 13 1.4699 - 14 1.9964 - 15 2.0383 + 1 -20.5641 + 2 -1.3538 + 3 -0.6925 + 4 -0.5882 + 5 -0.5018 + 6 0.2065 + 7 0.3049 + 8 0.9821 + 9 1.1306 + 10 1.1654 + 11 1.2134 + 12 1.3839 + 13 1.4699 + 14 1.9964 + 15 2.0383 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.353766D+00 - MO Center= -3.7D-02, 2.3D-14, -7.2D-02, r^2= 5.0D-01 + MO Center= -3.7D-02, 1.8D-14, -7.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473690 1 O s 6 0.430900 1 O s 1 -0.208445 1 O s 16 0.152365 2 H s Vector 3 Occ=2.000000D+00 E=-6.924582D-01 - MO Center= 3.6D-02, -4.5D-14, -9.7D-02, r^2= 7.6D-01 + MO Center= 3.6D-02, -3.9D-14, -9.7D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508978 1 O px 7 0.308811 1 O px 16 -0.243213 2 H s 18 0.207437 3 H s Vector 4 Occ=2.000000D+00 E=-5.882456D-01 - MO Center= 2.5D-02, 2.8D-14, 1.6D-01, r^2= 7.1D-01 + MO Center= 2.5D-02, 1.2D-14, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.539835 1 O pz 9 0.384071 1 O pz @@ -111103,13 +111983,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.173417 3 H s Vector 5 Occ=2.000000D+00 E=-5.018046D-01 - MO Center= -6.9D-03, -1.1D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= -6.9D-03, -3.1D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640941 1 O py 8 0.509927 1 O py Vector 6 Occ=0.000000D+00 E= 2.064528D-01 - MO Center= 2.3D-01, 2.8D-14, -7.2D-01, r^2= 2.4D+00 + MO Center= 2.3D-01, -5.3D-14, -7.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.365805 1 O s 19 -1.126622 3 H s @@ -111117,7 +111997,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.226447 1 O pz Vector 7 Occ=0.000000D+00 E= 3.048554D-01 - MO Center= -2.5D-01, 1.1D-14, -6.6D-01, r^2= 2.5D+00 + MO Center= -2.5D-01, 9.8D-15, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.632017 2 H s 19 -1.217976 3 H s @@ -111125,7 +112005,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.325286 1 O px Vector 8 Occ=0.000000D+00 E= 9.820955D-01 - MO Center= 2.8D-01, 4.9D-16, -1.5D-01, r^2= 1.4D+00 + MO Center= 2.8D-01, 4.5D-15, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.967437 3 H s 19 -0.718297 3 H s @@ -111134,7 +112014,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.264764 1 O s Vector 9 Occ=0.000000D+00 E= 1.130554D+00 - MO Center= 8.0D-02, 2.0D-13, 5.1D-01, r^2= 1.3D+00 + MO Center= 8.0D-02, 2.4D-13, 5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.850094 1 O s 2 -0.981617 1 O s @@ -111150,7 +112030,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 8 1.036734 1 O py 4 -0.961849 1 O py Vector 11 Occ=0.000000D+00 E= 1.213424D+00 - MO Center= -7.4D-02, 5.1D-14, -2.8D-01, r^2= 1.1D+00 + MO Center= -7.4D-02, 1.2D-16, -2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.878442 2 H s 5 0.661332 1 O pz @@ -111160,7 +112040,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.231800 1 O pz 13 -0.214586 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.383851D+00 - MO Center= -1.9D-01, 1.4D-15, 5.6D-04, r^2= 1.3D+00 + MO Center= -1.9D-01, 4.3D-15, 5.6D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.429888 1 O px 17 1.123346 2 H s @@ -111169,24 +112049,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.230366 1 O s Vector 13 Occ=0.000000D+00 E= 1.469855D+00 - MO Center= -5.7D-03, -5.0D-14, -3.4D-01, r^2= 1.3D+00 + MO Center= -5.7D-03, -7.3D-14, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.449605 1 O s 2 -1.317490 1 O s 9 -1.284638 1 O pz 17 -0.821008 2 H s 10 -0.630724 1 O dxx 19 -0.589560 3 H s - 18 -0.474935 3 H s 16 -0.463736 2 H s - 5 0.462388 1 O pz 15 -0.431759 1 O dzz + 18 -0.474935 3 H s 5 0.462388 1 O pz + 16 -0.463736 2 H s 15 -0.431759 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.996427D+00 - MO Center= -3.2D-03, 5.5D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -3.2D-03, 1.0D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.962828 1 O dzz 10 -0.725018 1 O dxx 13 -0.193720 1 O dyy 6 -0.169824 1 O s Vector 15 Occ=0.000000D+00 E= 2.038250D+00 - MO Center= 3.7D-03, 3.7D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 3.7D-03, 3.2D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.652357 1 O dxy 14 0.518738 1 O dyz @@ -111194,13 +112074,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.618149182461 0.000000000000 0.328491214156 - 0.000000000000 6.250398726132 0.000000000000 - 0.328491214156 0.000000000000 3.632249543672 + 2.618149182738 0.000000000000 0.328491214371 + 0.000000000000 6.250398726578 0.000000000000 + 0.328491214371 0.000000000000 3.632249543840 Mulliken analysis of the total density -------------------------------------- @@ -111216,17 +112096,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.025958 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.930323 0.000000 -0.109536 2 2 0 0 -3.366977 0.000000 3.603379 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.101686 0.000000 -0.309201 2 0 2 0 -5.368855 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.246074 0.000000 2.341969 NWChem Property Module @@ -111239,14 +112119,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9306848184 A.U. + Dipole moment 0.9306848185 A.U. DMX 0.0259576550 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.9303227566 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9306848184 A.U. + Total dipole 0.9306848185 A.U. Dipole moment 2.3655827304 Debye(s) DMX 0.0659782765 DMXEFC 0.0000000000 @@ -111271,8 +112151,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -111286,7 +112166,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 63.0s + Forming initial guess at 121.2s Loading old vectors from job with title : @@ -111294,7 +112174,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 63.0s + Starting SCF solution at 121.2s @@ -111309,62 +112189,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0038876779 8.25D-02 3.83D-02 59.1 - 2 -76.0043853079 4.96D-03 2.46D-03 59.1 - 3 -76.0043882272 2.08D-05 7.94D-06 59.2 - 4 -76.0043882272 8.41D-08 5.13D-08 59.2 + 1 -76.0038876779 8.25D-02 3.83D-02 120.3 + 2 -76.0043853079 4.96D-03 2.46D-03 120.4 + 3 -76.0043882272 2.08D-05 7.94D-06 120.5 + 4 -76.0043882272 8.41D-08 5.13D-08 120.6 Final RHF results ------------------ - Total SCF energy = -76.004388227213 - One-electron energy = -123.231825198920 - Two-electron energy = 37.921189994140 - Nuclear repulsion energy = 9.306246977566 + Total SCF energy = -76.004388227204 + One-electron energy = -123.231825198738 + Two-electron energy = 37.921189994053 + Nuclear repulsion energy = 9.306246977481 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5597 - 2 -1.3510 - 3 -0.7080 - 4 -0.5763 - 5 -0.4997 - 6 0.2095 - 7 0.3069 - 8 1.0061 - 9 1.1332 - 10 1.1671 - 11 1.2014 - 12 1.3906 - 13 1.4444 - 14 2.0111 - 15 2.0324 + 1 -20.5597 + 2 -1.3510 + 3 -0.7080 + 4 -0.5763 + 5 -0.4997 + 6 0.2095 + 7 0.3069 + 8 1.0061 + 9 1.1332 + 10 1.1671 + 11 1.2014 + 12 1.3906 + 13 1.4444 + 14 2.0111 + 15 2.0324 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.350990D+00 - MO Center= -4.0D-02, 2.3D-14, -6.4D-02, r^2= 5.0D-01 + MO Center= -4.0D-02, 2.0D-14, -6.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474992 1 O s 6 0.431454 1 O s 1 -0.209125 1 O s 16 0.152559 2 H s Vector 3 Occ=2.000000D+00 E=-7.080473D-01 - MO Center= 4.2D-02, -4.4D-14, -9.5D-02, r^2= 7.6D-01 + MO Center= 4.2D-02, -3.9D-14, -9.5D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508001 1 O px 7 0.303721 1 O px 16 -0.243092 2 H s 18 0.215953 3 H s Vector 4 Occ=2.000000D+00 E=-5.762885D-01 - MO Center= 2.2D-02, 2.6D-14, 1.7D-01, r^2= 7.0D-01 + MO Center= 2.2D-02, 1.0D-14, 1.7D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.550547 1 O pz 9 0.397282 1 O pz @@ -111372,13 +112252,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.162697 3 H s Vector 5 Occ=2.000000D+00 E=-4.997315D-01 - MO Center= -7.0D-03, -1.1D-13, 9.7D-02, r^2= 6.0D-01 + MO Center= -7.0D-03, -3.2D-14, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640021 1 O py 8 0.510977 1 O py Vector 6 Occ=0.000000D+00 E= 2.095046D-01 - MO Center= 2.4D-01, 2.8D-14, -6.7D-01, r^2= 2.5D+00 + MO Center= 2.4D-01, -5.2D-14, -6.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.397550 1 O s 19 -1.142902 3 H s @@ -111386,7 +112266,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.216336 1 O pz Vector 7 Occ=0.000000D+00 E= 3.068663D-01 - MO Center= -2.7D-01, 1.2D-14, -6.3D-01, r^2= 2.6D+00 + MO Center= -2.7D-01, 1.0D-14, -6.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.626159 2 H s 19 -1.206473 3 H s @@ -111394,7 +112274,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.321229 1 O px Vector 8 Occ=0.000000D+00 E= 1.006071D+00 - MO Center= 3.3D-01, -1.9D-16, -1.1D-01, r^2= 1.4D+00 + MO Center= 3.3D-01, 5.3D-15, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.009857 3 H s 19 -0.685277 3 H s @@ -111403,7 +112283,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.241184 2 H s Vector 9 Occ=0.000000D+00 E= 1.133207D+00 - MO Center= 1.0D-01, 1.5D-13, 4.3D-01, r^2= 1.4D+00 + MO Center= 1.0D-01, 1.8D-13, 4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.681133 1 O s 2 -0.923619 1 O s @@ -111413,13 +112293,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.326771 3 H s 17 -0.304347 2 H s Vector 10 Occ=0.000000D+00 E= 1.167079D+00 - MO Center= -4.4D-03, -1.2D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -4.4D-03, -5.9D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036281 1 O py 4 -0.962457 1 O py Vector 11 Occ=0.000000D+00 E= 1.201437D+00 - MO Center= -1.5D-01, 6.3D-14, -1.7D-01, r^2= 1.1D+00 + MO Center= -1.5D-01, -3.2D-14, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.913177 2 H s 5 0.656554 1 O pz @@ -111428,7 +112308,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.208275 1 O pz 10 0.179673 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.390576D+00 - MO Center= -1.4D-01, 1.8D-15, 1.1D-02, r^2= 1.3D+00 + MO Center= -1.4D-01, 5.6D-15, 1.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.458978 1 O px 17 1.046860 2 H s @@ -111436,7 +112316,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.306961 2 H s 6 -0.185567 1 O s Vector 13 Occ=0.000000D+00 E= 1.444442D+00 - MO Center= -5.2D-02, -6.6D-14, -3.8D-01, r^2= 1.3D+00 + MO Center= -5.2D-02, -8.9D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.611566 1 O s 2 -1.414821 1 O s @@ -111446,14 +112326,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.375599 3 H s 16 -0.329383 2 H s Vector 14 Occ=0.000000D+00 E= 2.011123D+00 - MO Center= -2.8D-03, 1.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -2.8D-03, 1.6D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001097 1 O dzz 10 -0.617359 1 O dxx 13 -0.324602 1 O dyy 6 -0.224379 1 O s Vector 15 Occ=0.000000D+00 E= 2.032399D+00 - MO Center= 1.0D-03, 3.7D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.0D-03, 3.0D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.702956 1 O dxy 14 0.315657 1 O dyz @@ -111465,9 +112345,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.271937203916 0.000000000000 0.322606370754 - 0.000000000000 6.216170889905 0.000000000000 - 0.322606370754 0.000000000000 3.944233685990 + 2.271937204197 0.000000000000 0.322606370960 + 0.000000000000 6.216170890072 0.000000000000 + 0.322606370960 0.000000000000 3.944233685875 Mulliken analysis of the total density -------------------------------------- @@ -111483,17 +112363,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.030705 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.886892 0.000000 -0.036512 2 2 0 0 -3.154037 0.000000 3.912940 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.104854 0.000000 -0.304035 2 0 2 0 -5.358795 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.388552 0.000000 2.031451 NWChem Property Module @@ -111508,15 +112388,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8874235627 A.U. + Dipole moment 0.8874235628 A.U. DMX 0.0307045414 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8868922205 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8874235627 A.U. + Total dipole 0.8874235628 A.U. Dipole moment 2.2556227554 Debye(s) - DMX 0.0780437495 DMXEFC 0.0000000000 + DMX 0.0780437496 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.2542722080 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -111538,8 +112418,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -111553,7 +112433,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 63.1s + Forming initial guess at 121.5s Loading old vectors from job with title : @@ -111561,7 +112441,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 63.1s + Starting SCF solution at 121.5s @@ -111576,62 +112456,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0037585327 8.11D-02 3.33D-02 59.2 - 2 -76.0042108294 4.46D-03 2.25D-03 59.3 - 3 -76.0042131513 1.74D-05 6.18D-06 59.3 - 4 -76.0042131513 6.93D-08 4.14D-08 59.3 + 1 -76.0037585327 8.11D-02 3.33D-02 120.6 + 2 -76.0042108294 4.46D-03 2.25D-03 120.7 + 3 -76.0042131513 1.74D-05 6.18D-06 120.7 + 4 -76.0042131513 6.93D-08 4.14D-08 120.8 Final RHF results ------------------ - Total SCF energy = -76.004213151340 - One-electron energy = -123.276570070620 - Two-electron energy = 37.953765014652 - Nuclear repulsion energy = 9.318591904628 + Total SCF energy = -76.004213151330 + One-electron energy = -123.276570070862 + Two-electron energy = 37.953765014766 + Nuclear repulsion energy = 9.318591904766 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5554 - 2 -1.3468 - 3 -0.7213 - 4 -0.5637 - 5 -0.4973 - 6 0.2111 - 7 0.3079 - 8 1.0318 - 9 1.1315 - 10 1.1689 - 11 1.1836 - 12 1.3942 - 13 1.4246 - 14 2.0269 - 15 2.0297 + 1 -20.5554 + 2 -1.3468 + 3 -0.7213 + 4 -0.5637 + 5 -0.4973 + 6 0.2111 + 7 0.3079 + 8 1.0318 + 9 1.1315 + 10 1.1689 + 11 1.1836 + 12 1.3942 + 13 1.4246 + 14 2.0269 + 15 2.0297 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.346813D+00 - MO Center= -4.3D-02, 2.3D-14, -5.5D-02, r^2= 5.0D-01 + MO Center= -4.3D-02, 2.2D-14, -5.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476051 1 O s 6 0.433338 1 O s 1 -0.209804 1 O s 16 0.152019 2 H s Vector 3 Occ=2.000000D+00 E=-7.213170D-01 - MO Center= 4.6D-02, -4.3D-14, -9.1D-02, r^2= 7.6D-01 + MO Center= 4.6D-02, -3.9D-14, -9.1D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.506473 1 O px 7 0.299071 1 O px 16 -0.243655 2 H s 18 0.221941 3 H s Vector 4 Occ=2.000000D+00 E=-5.636596D-01 - MO Center= 1.9D-02, 2.4D-14, 1.7D-01, r^2= 6.9D-01 + MO Center= 1.9D-02, 7.1D-15, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.559631 1 O pz 9 0.410088 1 O pz @@ -111639,13 +112519,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.153771 3 H s Vector 5 Occ=2.000000D+00 E=-4.972833D-01 - MO Center= -7.2D-03, -1.1D-13, 9.3D-02, r^2= 6.0D-01 + MO Center= -7.2D-03, -3.3D-14, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639074 1 O py 8 0.512065 1 O py Vector 6 Occ=0.000000D+00 E= 2.111198D-01 - MO Center= 2.6D-01, 2.8D-14, -6.1D-01, r^2= 2.6D+00 + MO Center= 2.6D-01, -5.1D-14, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.419887 1 O s 19 -1.155344 3 H s @@ -111653,7 +112533,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.207103 1 O pz Vector 7 Occ=0.000000D+00 E= 3.079072D-01 - MO Center= -2.8D-01, 1.2D-14, -6.0D-01, r^2= 2.7D+00 + MO Center= -2.8D-01, 1.1D-14, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.620133 2 H s 19 -1.193370 3 H s @@ -111661,7 +112541,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.317092 1 O px Vector 8 Occ=0.000000D+00 E= 1.031836D+00 - MO Center= 4.3D-01, -2.1D-15, -1.2D-01, r^2= 1.3D+00 + MO Center= 4.3D-01, 7.3D-15, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.091850 3 H s 19 -0.697726 3 H s @@ -111669,7 +112549,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.324510 1 O dxz 6 0.293267 1 O s Vector 9 Occ=0.000000D+00 E= 1.131450D+00 - MO Center= 1.0D-01, 7.1D-14, 2.4D-01, r^2= 1.4D+00 + MO Center= 1.0D-01, 8.0D-14, 2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.338297 1 O s 2 -0.805554 1 O s @@ -111679,13 +112559,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.344009 1 O dyy 17 -0.333330 2 H s Vector 10 Occ=0.000000D+00 E= 1.168897D+00 - MO Center= -4.3D-03, 9.2D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= -4.3D-03, 2.5D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035807 1 O py 4 -0.963085 1 O py Vector 11 Occ=0.000000D+00 E= 1.183608D+00 - MO Center= -2.6D-01, 2.5D-14, 6.8D-02, r^2= 1.0D+00 + MO Center= -2.6D-01, -2.3D-13, 6.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.869589 2 H s 6 -0.750375 1 O s @@ -111695,7 +112575,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.195406 1 O s 17 -0.175761 2 H s Vector 12 Occ=0.000000D+00 E= 1.394191D+00 - MO Center= 3.8D-02, -3.8D-15, 1.2D-02, r^2= 1.3D+00 + MO Center= 3.8D-02, 8.4D-16, 1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.454853 1 O px 3 -1.008570 1 O px @@ -111705,17 +112585,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.189056 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.424555D+00 - MO Center= -2.1D-01, -7.6D-14, -3.9D-01, r^2= 1.4D+00 + MO Center= -2.1D-01, -9.8D-14, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.643052 1 O s 2 -1.468780 1 O s 17 -1.200168 2 H s 9 -1.069481 1 O pz 10 -0.606789 1 O dxx 19 -0.507622 3 H s - 5 0.503229 1 O pz 15 -0.400815 1 O dzz - 7 -0.400256 1 O px 13 -0.337470 1 O dyy + 5 0.503229 1 O pz 7 -0.400256 1 O px + 15 -0.400815 1 O dzz 13 -0.337470 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.026875D+00 - MO Center= -3.6D-04, 3.6D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -3.6D-04, 3.0D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.718469 1 O dxy 14 0.216028 1 O dyz @@ -111734,9 +112614,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.950330360816 0.000000000000 0.316721527215 - 0.000000000000 6.219441914911 0.000000000000 - 0.316721527215 0.000000000000 4.269111554094 + 1.950330360569 0.000000000000 0.316721527403 + 0.000000000000 6.219441914809 0.000000000000 + 0.316721527403 0.000000000000 4.269111554241 Mulliken analysis of the total density -------------------------------------- @@ -111752,17 +112632,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.035808 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.841638 0.000000 0.036512 2 2 0 0 -2.940779 0.000000 4.235296 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.108342 0.000000 -0.298869 2 0 2 0 -5.354086 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.526970 0.000000 1.743993 NWChem Property Module @@ -111780,16 +112660,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8423990821 A.U. DMX 0.0358075175 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8416377102 DMZEFC 0.0000000000 + DMZ -0.8416377101 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8423990821 A.U. - Dipole moment 2.1411810757 Debye(s) - DMX 0.0910143191 DMXEFC 0.0000000000 + Dipole moment 2.1411810756 Debye(s) + DMX 0.0910143192 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1392458467 DMZEFC 0.0000000000 + DMZ -2.1392458466 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1411810757 DEBYE(S) + Total dipole 2.1411810756 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -111807,8 +112687,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -111822,7 +112702,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 63.3s + Forming initial guess at 121.7s Loading old vectors from job with title : @@ -111830,7 +112710,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 63.3s + Starting SCF solution at 121.7s @@ -111845,75 +112725,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0014974501 8.15D-02 3.22D-02 59.4 - 2 -76.0019344514 2.58D-03 1.55D-03 59.4 - 3 -76.0019354108 2.17D-06 1.28D-06 59.5 - 4 -76.0019354108 4.71D-08 1.83D-08 59.5 + 1 -76.0014974501 8.15D-02 3.22D-02 120.9 + 2 -76.0019344514 2.58D-03 1.55D-03 120.9 + 3 -76.0019354108 2.17D-06 1.28D-06 121.0 + 4 -76.0019354108 4.71D-08 1.83D-08 121.1 Final RHF results ------------------ - Total SCF energy = -76.001935410763 - One-electron energy = -123.271746384099 - Two-electron energy = 37.966419231567 - Nuclear repulsion energy = 9.303391741769 + Total SCF energy = -76.001935410752 + One-electron energy = -123.271746384675 + Two-electron energy = 37.966419231821 + Nuclear repulsion energy = 9.303391742102 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5514 - 2 -1.3412 - 3 -0.7318 - 4 -0.5506 - 5 -0.4944 - 6 0.2112 - 7 0.3081 - 8 1.0486 - 9 1.1259 - 10 1.1709 - 11 1.1736 - 12 1.3922 - 13 1.4150 - 14 2.0222 - 15 2.0487 + 1 -20.5514 + 2 -1.3412 + 3 -0.7318 + 4 -0.5506 + 5 -0.4944 + 6 0.2112 + 7 0.3081 + 8 1.0486 + 9 1.1259 + 10 1.1709 + 11 1.1736 + 12 1.3922 + 13 1.4150 + 14 2.0222 + 15 2.0487 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.341242D+00 - MO Center= -4.5D-02, 2.3D-14, -4.6D-02, r^2= 5.0D-01 + MO Center= -4.5D-02, 2.4D-14, -4.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476852 1 O s 6 0.436369 1 O s 1 -0.210451 1 O s 16 0.150710 2 H s Vector 3 Occ=2.000000D+00 E=-7.317739D-01 - MO Center= 4.9D-02, -4.3D-14, -8.4D-02, r^2= 7.6D-01 + MO Center= 4.9D-02, -3.8D-14, -8.4D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504621 1 O px 7 0.295296 1 O px 16 -0.244376 2 H s 18 0.226307 3 H s Vector 4 Occ=2.000000D+00 E=-5.505893D-01 - MO Center= 1.7D-02, 2.1D-14, 1.7D-01, r^2= 6.8D-01 + MO Center= 1.7D-02, 1.1D-15, 1.7D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.567713 1 O pz 9 0.422831 1 O pz 6 0.301283 1 O s Vector 5 Occ=2.000000D+00 E=-4.944152D-01 - MO Center= -7.3D-03, -1.1D-13, 8.9D-02, r^2= 6.0D-01 + MO Center= -7.3D-03, -3.1D-14, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638078 1 O py 8 0.513211 1 O py Vector 6 Occ=0.000000D+00 E= 2.111631D-01 - MO Center= 2.8D-01, 2.7D-14, -5.5D-01, r^2= 2.6D+00 + MO Center= 2.8D-01, -4.9D-14, -5.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.432664 1 O s 19 -1.163124 3 H s @@ -111921,7 +112801,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.198408 1 O pz Vector 7 Occ=0.000000D+00 E= 3.081150D-01 - MO Center= -3.0D-01, 1.3D-14, -5.7D-01, r^2= 2.8D+00 + MO Center= -3.0D-01, 1.1D-14, -5.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.613276 2 H s 19 -1.178673 3 H s @@ -111929,7 +112809,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.313195 1 O px Vector 8 Occ=0.000000D+00 E= 1.048633D+00 - MO Center= 5.8D-01, -7.1D-15, -2.3D-01, r^2= 1.1D+00 + MO Center= 5.8D-01, 1.2D-14, -2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.204468 3 H s 19 -0.771476 3 H s @@ -111937,7 +112817,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.285748 1 O dxz 2 -0.226025 1 O s Vector 9 Occ=0.000000D+00 E= 1.125865D+00 - MO Center= -3.1D-02, 1.7D-14, 9.2D-02, r^2= 1.4D+00 + MO Center= -3.1D-02, 2.0D-14, 9.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.002293 2 H s 6 0.743079 1 O s @@ -111947,13 +112827,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.248784 3 H s 15 -0.218337 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.170890D+00 - MO Center= -4.3D-03, 4.4D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -4.3D-03, 1.8D-12, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035300 1 O py 4 -0.963746 1 O py Vector 11 Occ=0.000000D+00 E= 1.173600D+00 - MO Center= -3.0D-01, -3.4D-13, 3.5D-01, r^2= 9.4D-01 + MO Center= -3.0D-01, -1.7D-12, 3.5D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.255613 1 O s 5 -0.765877 1 O pz @@ -111963,7 +112843,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.171983 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.392151D+00 - MO Center= 3.2D-01, -3.5D-14, -9.5D-02, r^2= 1.3D+00 + MO Center= 3.2D-01, -3.9D-14, -9.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.069649 1 O s 7 1.231911 1 O px @@ -111973,7 +112853,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.226220 1 O dzz 16 -0.216174 2 H s Vector 13 Occ=0.000000D+00 E= 1.415035D+00 - MO Center= -4.7D-01, -5.3D-14, -2.6D-01, r^2= 1.3D+00 + MO Center= -4.7D-01, -7.2D-14, -2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.096870 1 O s 17 -1.433267 2 H s @@ -111983,13 +112863,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.347674 1 O dzz 13 -0.340794 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.022189D+00 - MO Center= -1.2D-03, 3.5D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.2D-03, 2.9D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.724961 1 O dxy 14 0.156077 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.048720D+00 - MO Center= -2.7D-03, 2.5D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -2.7D-03, 2.0D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013624 1 O dzz 13 -0.537295 1 O dyy @@ -112002,9 +112882,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.653328653162 0.000000000000 0.310836683540 - 0.000000000000 6.260211801148 0.000000000000 - 0.310836683540 0.000000000000 4.606883147987 + 1.653328652953 0.000000000000 0.310836683719 + 0.000000000000 6.260211800779 0.000000000000 + 0.310836683719 0.000000000000 4.606883147826 Mulliken analysis of the total density -------------------------------------- @@ -112027,10 +112907,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.794333 0.000000 0.109536 2 2 0 0 -2.726137 0.000000 4.570445 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.112127 0.000000 -0.293703 2 0 2 0 -5.354996 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.661008 0.000000 1.479593 NWChem Property Module @@ -112046,18 +112926,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.7954051084 A.U. - DMX 0.0412764452 DMXEFC 0.0000000000 + DMX 0.0412764453 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.7943333944 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7954051084 A.U. - Dipole moment 2.0217334062 Debye(s) - DMX 0.1049150519 DMXEFC 0.0000000000 + Dipole moment 2.0217334061 Debye(s) + DMX 0.1049150520 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0190093605 DMZEFC 0.0000000000 + DMZ -2.0190093604 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0217334062 DEBYE(S) + Total dipole 2.0217334061 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -112075,8 +112955,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -112090,7 +112970,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 63.4s + Forming initial guess at 122.0s Loading old vectors from job with title : @@ -112098,7 +112978,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 63.4s + Starting SCF solution at 122.0s @@ -112113,75 +112993,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9973205444 8.32D-02 3.32D-02 59.5 - 2 -75.9977657004 4.53D-03 1.90D-03 59.5 - 3 -75.9977678387 1.83D-05 6.72D-06 59.6 - 4 -75.9977678387 6.20D-08 3.32D-08 59.6 + 1 -75.9973205444 8.32D-02 3.32D-02 121.1 + 2 -75.9977657004 4.53D-03 1.90D-03 121.2 + 3 -75.9977678387 1.83D-05 6.72D-06 121.3 + 4 -75.9977678387 6.20D-08 3.32D-08 121.4 Final RHF results ------------------ - Total SCF energy = -75.997767838728 - One-electron energy = -123.218121296167 - Two-electron energy = 37.959752036885 - Nuclear repulsion energy = 9.260601420553 + Total SCF energy = -75.997767838719 + One-electron energy = -123.218121297100 + Two-electron energy = 37.959752037288 + Nuclear repulsion energy = 9.260601421094 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5476 - 2 -1.3343 - 3 -0.7391 - 4 -0.5373 - 5 -0.4911 - 6 0.2095 - 7 0.3076 - 8 1.0348 - 9 1.1382 - 10 1.1731 - 11 1.1756 - 12 1.3853 - 13 1.4144 - 14 2.0187 - 15 2.0663 + 1 -20.5476 + 2 -1.3343 + 3 -0.7391 + 4 -0.5373 + 5 -0.4911 + 6 0.2095 + 7 0.3076 + 8 1.0348 + 9 1.1382 + 10 1.1731 + 11 1.1756 + 12 1.3853 + 13 1.4144 + 14 2.0187 + 15 2.0663 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.334301D+00 - MO Center= -4.7D-02, 2.3D-14, -3.6D-02, r^2= 5.1D-01 + MO Center= -4.7D-02, 2.6D-14, -3.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477397 1 O s 6 0.440290 1 O s 1 -0.211044 1 O s Vector 3 Occ=2.000000D+00 E=-7.390586D-01 - MO Center= 5.1D-02, -4.2D-14, -7.6D-02, r^2= 7.7D-01 + MO Center= 5.1D-02, -3.8D-14, -7.6D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502442 1 O px 7 0.292689 1 O px 16 -0.244964 2 H s 18 0.229444 3 H s Vector 4 Occ=2.000000D+00 E=-5.373027D-01 - MO Center= 1.6D-02, 1.7D-14, 1.7D-01, r^2= 6.8D-01 + MO Center= 1.6D-02, -4.3D-15, 1.7D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575104 1 O pz 9 0.435604 1 O pz 6 0.285926 1 O s Vector 5 Occ=2.000000D+00 E=-4.910788D-01 - MO Center= -7.4D-03, -1.0D-13, 8.5D-02, r^2= 6.1D-01 + MO Center= -7.4D-03, -3.0D-14, 8.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637011 1 O py 8 0.514434 1 O py Vector 6 Occ=0.000000D+00 E= 2.094917D-01 - MO Center= 3.0D-01, 2.6D-14, -4.9D-01, r^2= 2.7D+00 + MO Center= 3.0D-01, -4.7D-14, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.436075 1 O s 19 -1.165304 3 H s @@ -112189,7 +113069,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.189855 1 O pz Vector 7 Occ=0.000000D+00 E= 3.076427D-01 - MO Center= -3.2D-01, 1.3D-14, -5.2D-01, r^2= 2.9D+00 + MO Center= -3.2D-01, 1.1D-14, -5.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.604711 2 H s 19 -1.162864 3 H s @@ -112197,7 +113077,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.309827 1 O px Vector 8 Occ=0.000000D+00 E= 1.034760D+00 - MO Center= 5.2D-01, -1.0D-14, -3.6D-01, r^2= 1.1D+00 + MO Center= 5.2D-01, 2.1D-14, -3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.150523 3 H s 19 -0.763158 3 H s @@ -112206,7 +113086,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.157870 1 O dxx 13 -0.153328 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.138188D+00 - MO Center= 3.0D-02, 1.9D-14, 1.8D-01, r^2= 1.3D+00 + MO Center= 3.0D-02, 2.6D-14, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.950472 2 H s 7 0.685567 1 O px @@ -112216,13 +113096,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.301475 2 H s 13 -0.172026 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.173106D+00 - MO Center= -4.3D-03, 3.8D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -4.3D-03, 1.2D-12, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034751 1 O py 4 -0.964454 1 O py Vector 11 Occ=0.000000D+00 E= 1.175631D+00 - MO Center= -3.1D-01, -2.8D-13, 3.9D-01, r^2= 9.5D-01 + MO Center= -3.1D-01, -1.1D-12, 3.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.356165 1 O s 5 -0.724821 1 O pz @@ -112232,7 +113112,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.192385 1 O dzz 18 0.175293 3 H s Vector 12 Occ=0.000000D+00 E= 1.385263D+00 - MO Center= 3.5D-01, -7.3D-14, -2.3D-01, r^2= 1.4D+00 + MO Center= 3.5D-01, -8.9D-14, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.990492 1 O s 2 -1.247711 1 O s @@ -112242,7 +113122,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.341368 1 O dzz 13 -0.323393 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.414401D+00 - MO Center= -5.0D-01, -2.3D-14, -8.7D-02, r^2= 1.3D+00 + MO Center= -5.0D-01, -3.3D-14, -8.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.219231 1 O s 17 -1.416375 2 H s @@ -112252,13 +113132,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.266329 1 O pz 15 -0.258434 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.018670D+00 - MO Center= -1.7D-03, 3.4D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.7D-03, 2.8D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.728200 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.066302D+00 - MO Center= -3.0D-03, 3.1D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= -3.0D-03, 2.1D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000256 1 O dzz 13 -0.618625 1 O dyy @@ -112271,9 +113151,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.380932080952 0.000000000000 0.304951839729 - 0.000000000000 6.338480548618 0.000000000000 - 0.304951839729 0.000000000000 4.957548467666 + 1.380932080780 0.000000000000 0.304951839899 + 0.000000000000 6.338480547954 0.000000000000 + 0.304951839899 0.000000000000 4.957548467175 Mulliken analysis of the total density -------------------------------------- @@ -112289,17 +113169,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.047132 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.744625 0.000000 0.182560 2 2 0 0 -2.508546 0.000000 4.918387 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.116173 0.000000 -0.288538 2 0 2 0 -5.361626 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.790280 0.000000 1.238252 NWChem Property Module @@ -112315,7 +113195,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.7461156097 A.U. - DMX 0.0471320899 DMXEFC 0.0000000000 + DMX 0.0471320900 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.7446254556 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. @@ -112324,7 +113204,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 1.8964510500 Debye(s) DMX 0.1197987287 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8926634275 DMZEFC 0.0000000000 + DMZ -1.8926634274 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.8964510500 DEBYE(S) @@ -112344,8 +113224,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -112359,7 +113239,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 63.6s + Forming initial guess at 122.3s Loading old vectors from job with title : @@ -112367,7 +113247,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 63.6s + Starting SCF solution at 122.3s @@ -112382,75 +113262,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9914194948 8.57D-02 3.56D-02 59.7 - 2 -75.9918940191 6.14D-03 2.95D-03 59.7 - 3 -75.9918985491 2.34D-05 1.01D-05 59.7 - 4 -75.9918985491 7.25D-08 2.67D-08 59.8 + 1 -75.9914194948 8.57D-02 3.56D-02 121.4 + 2 -75.9918940191 6.14D-03 2.95D-03 121.5 + 3 -75.9918985491 2.34D-05 1.01D-05 121.6 + 4 -75.9918985491 7.25D-08 2.67D-08 121.6 Final RHF results ------------------ - Total SCF energy = -75.991898549097 - One-electron energy = -123.117795604392 - Two-electron energy = 37.934890756031 - Nuclear repulsion energy = 9.191006299264 + Total SCF energy = -75.991898549092 + One-electron energy = -123.117795605693 + Two-electron energy = 37.934890756584 + Nuclear repulsion energy = 9.191006300017 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5438 - 2 -1.3260 - 3 -0.7429 - 4 -0.5240 - 5 -0.4872 - 6 0.2060 - 7 0.3066 - 8 1.0008 - 9 1.1596 - 10 1.1756 - 11 1.1899 - 12 1.3776 - 13 1.4185 - 14 2.0166 - 15 2.0817 + 1 -20.5438 + 2 -1.3260 + 3 -0.7429 + 4 -0.5240 + 5 -0.4872 + 6 0.2060 + 7 0.3066 + 8 1.0008 + 9 1.1596 + 10 1.1756 + 11 1.1899 + 12 1.3776 + 13 1.4185 + 14 2.0166 + 15 2.0817 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.326032D+00 - MO Center= -4.8D-02, 2.3D-14, -2.6D-02, r^2= 5.1D-01 + MO Center= -4.8D-02, 2.8D-14, -2.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477696 1 O s 6 0.444836 1 O s 1 -0.211563 1 O s Vector 3 Occ=2.000000D+00 E=-7.429450D-01 - MO Center= 5.2D-02, -4.2D-14, -6.7D-02, r^2= 7.8D-01 + MO Center= 5.2D-02, -3.8D-14, -6.7D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499866 1 O px 7 0.291475 1 O px 16 -0.245227 2 H s 18 0.231542 3 H s Vector 4 Occ=2.000000D+00 E=-5.240236D-01 - MO Center= 1.4D-02, 1.3D-14, 1.6D-01, r^2= 6.7D-01 + MO Center= 1.4D-02, -7.8D-15, 1.6D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.581985 1 O pz 9 0.448360 1 O pz 6 0.268769 1 O s Vector 5 Occ=2.000000D+00 E=-4.872271D-01 - MO Center= -7.4D-03, -9.6D-14, 8.2D-02, r^2= 6.1D-01 + MO Center= -7.4D-03, -3.3D-14, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635862 1 O py 8 0.515746 1 O py Vector 6 Occ=0.000000D+00 E= 2.059760D-01 - MO Center= 3.2D-01, 2.4D-14, -4.3D-01, r^2= 2.7D+00 + MO Center= 3.2D-01, -4.4D-14, -4.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.430590 1 O s 19 -1.160976 3 H s @@ -112458,7 +113338,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.180999 1 O pz Vector 7 Occ=0.000000D+00 E= 3.066382D-01 - MO Center= -3.4D-01, 1.4D-14, -4.8D-01, r^2= 2.9D+00 + MO Center= -3.4D-01, 1.2D-14, -4.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.593400 2 H s 19 -1.146723 3 H s @@ -112466,7 +113346,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.307239 1 O px Vector 8 Occ=0.000000D+00 E= 1.000814D+00 - MO Center= 4.0D-01, -9.5D-15, -3.7D-01, r^2= 1.2D+00 + MO Center= 4.0D-01, 2.6D-14, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.050692 3 H s 19 -0.714176 3 H s @@ -112475,7 +113355,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.152744 1 O s Vector 9 Occ=0.000000D+00 E= 1.159553D+00 - MO Center= 1.5D-01, 4.2D-14, 3.6D-01, r^2= 1.1D+00 + MO Center= 1.5D-01, 9.4D-14, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.847840 1 O s 9 0.825400 1 O pz @@ -112485,13 +113365,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.218405 1 O dxz 15 -0.196641 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.175602D+00 - MO Center= -4.3D-03, 1.1D-13, 9.5D-02, r^2= 1.1D+00 + MO Center= -4.3D-03, 1.2D-13, 9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034153 1 O py 4 -0.965216 1 O py Vector 11 Occ=0.000000D+00 E= 1.189923D+00 - MO Center= -3.1D-01, -2.7D-14, 2.1D-01, r^2= 1.1D+00 + MO Center= -3.1D-01, -9.6D-14, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.136446 1 O s 16 -0.918690 2 H s @@ -112501,7 +113381,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.296492 1 O pz 10 -0.237966 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.377609D+00 - MO Center= 2.5D-01, -9.6D-14, -2.8D-01, r^2= 1.5D+00 + MO Center= 2.5D-01, -1.2D-13, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.365890 1 O s 2 -1.431801 1 O s @@ -112511,7 +113391,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.401713 1 O dzz 13 -0.399138 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.418472D+00 - MO Center= -4.0D-01, -7.1D-15, 3.9D-02, r^2= 1.3D+00 + MO Center= -4.0D-01, -1.3D-14, 3.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.598336 1 O px 6 -1.554473 1 O s @@ -112521,13 +113401,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 0.186064 1 O dzz 10 0.172836 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.016577D+00 - MO Center= -2.1D-03, 3.4D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= -2.1D-03, 2.8D-14, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729980 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.081708D+00 - MO Center= -3.3D-03, 3.5D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -3.3D-03, 2.1D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.980687 1 O dzz 13 -0.683945 1 O dyy @@ -112540,9 +113420,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.133140644188 0.000000000000 0.299066995781 - 0.000000000000 6.454248157320 0.000000000000 - 0.299066995781 0.000000000000 5.321107513132 + 1.133140644048 0.000000000000 0.299066995943 + 0.000000000000 6.454248156335 0.000000000000 + 0.299066995943 0.000000000000 5.321107512287 Mulliken analysis of the total density -------------------------------------- @@ -112558,17 +113438,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.053389 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.692079 0.000000 0.255584 2 2 0 0 -2.286091 0.000000 5.279124 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.120416 0.000000 -0.283372 2 0 2 0 -5.373900 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.914300 0.000000 1.019971 NWChem Property Module @@ -112591,7 +113471,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.6941348520 A.U. Dipole moment 1.7643281441 Debye(s) - DMX 0.1357028394 DMXEFC 0.0000000000 + DMX 0.1357028395 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.7591016285 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -112613,8 +113493,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -112628,7 +113508,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 63.7s + Forming initial guess at 122.5s Loading old vectors from job with title : @@ -112636,7 +113516,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 63.7s + Starting SCF solution at 122.5s @@ -112651,75 +113531,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9839541274 8.86D-02 3.98D-02 59.8 - 2 -75.9844763421 7.13D-03 3.88D-03 59.8 - 3 -75.9844836263 2.85D-05 1.55D-05 59.9 - 4 -75.9844836263 2.72D-08 1.40D-08 59.9 + 1 -75.9839541274 8.86D-02 3.98D-02 121.7 + 2 -75.9844763421 7.13D-03 3.88D-03 121.7 + 3 -75.9844836263 2.85D-05 1.55D-05 121.8 + 4 -75.9844836264 2.72D-08 1.40D-08 121.9 Final RHF results ------------------ - Total SCF energy = -75.984483626348 - One-electron energy = -122.974013862127 - Two-electron energy = 37.893380176230 - Nuclear repulsion energy = 9.096150059549 + Total SCF energy = -75.984483626351 + One-electron energy = -122.974013863799 + Two-electron energy = 37.893380176932 + Nuclear repulsion energy = 9.096150060516 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5400 - 2 -1.3165 - 3 -0.7433 - 4 -0.5110 - 5 -0.4828 - 6 0.2005 - 7 0.3052 - 8 0.9641 - 9 1.1708 - 10 1.1784 - 11 1.2167 - 12 1.3699 - 13 1.4289 - 14 2.0161 - 15 2.0950 + 1 -20.5400 + 2 -1.3165 + 3 -0.7433 + 4 -0.5110 + 5 -0.4828 + 6 0.2005 + 7 0.3052 + 8 0.9641 + 9 1.1708 + 10 1.1784 + 11 1.2167 + 12 1.3699 + 13 1.4289 + 14 2.0161 + 15 2.0950 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.316499D+00 - MO Center= -4.8D-02, 2.3D-14, -1.6D-02, r^2= 5.2D-01 + MO Center= -4.8D-02, 3.0D-14, -1.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477759 1 O s 6 0.449786 1 O s 1 -0.212004 1 O s Vector 3 Occ=2.000000D+00 E=-7.433412D-01 - MO Center= 5.2D-02, -4.1D-14, -5.7D-02, r^2= 8.0D-01 + MO Center= 5.2D-02, -3.8D-14, -5.7D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496804 1 O px 7 0.291802 1 O px 16 -0.245032 2 H s 18 0.232711 3 H s Vector 4 Occ=2.000000D+00 E=-5.109690D-01 - MO Center= 1.2D-02, 8.2D-15, 1.6D-01, r^2= 6.7D-01 + MO Center= 1.2D-02, -1.2D-14, 1.6D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.588467 1 O pz 9 0.460959 1 O pz 6 0.249673 1 O s Vector 5 Occ=2.000000D+00 E=-4.828224D-01 - MO Center= -7.4D-03, -8.9D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -7.4D-03, -3.7D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634624 1 O py 8 0.517149 1 O py Vector 6 Occ=0.000000D+00 E= 2.005300D-01 - MO Center= 3.3D-01, 2.3D-14, -3.7D-01, r^2= 2.7D+00 + MO Center= 3.3D-01, -4.1D-14, -3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.416848 1 O s 19 -1.149517 3 H s @@ -112727,7 +113607,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.171360 1 O pz Vector 7 Occ=0.000000D+00 E= 3.052285D-01 - MO Center= -3.6D-01, 1.4D-14, -4.3D-01, r^2= 3.0D+00 + MO Center= -3.6D-01, 1.2D-14, -4.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.578316 2 H s 19 -1.131060 3 H s @@ -112735,7 +113615,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.305648 1 O px Vector 8 Occ=0.000000D+00 E= 9.640932D-01 - MO Center= 3.4D-01, -9.3D-15, -3.5D-01, r^2= 1.2D+00 + MO Center= 3.4D-01, 3.0D-14, -3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.988709 3 H s 19 -0.695590 3 H s @@ -112743,7 +113623,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.242632 2 H s 10 0.212696 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.170796D+00 - MO Center= 8.7D-02, 4.0D-14, 4.5D-01, r^2= 1.1D+00 + MO Center= 8.7D-02, 1.6D-13, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.047200 1 O s 9 0.902508 1 O pz @@ -112753,13 +113633,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.192998 1 O dyy 17 -0.184449 2 H s Vector 10 Occ=0.000000D+00 E= 1.178429D+00 - MO Center= -4.3D-03, 9.2D-14, 9.0D-02, r^2= 1.1D+00 + MO Center= -4.3D-03, -1.2D-14, 9.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033503 1 O py 4 -0.966036 1 O py Vector 11 Occ=0.000000D+00 E= 1.216654D+00 - MO Center= -1.6D-01, -3.2D-15, 4.8D-02, r^2= 1.2D+00 + MO Center= -1.6D-01, -2.2D-14, 4.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.998759 2 H s 6 -0.908392 1 O s @@ -112769,7 +113649,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.250594 2 H s 10 0.180654 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.369922D+00 - MO Center= 1.0D-01, -1.1D-13, -2.9D-01, r^2= 1.6D+00 + MO Center= 1.0D-01, -1.5D-13, -2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.531813 1 O s 2 -1.524624 1 O s @@ -112779,7 +113659,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.436237 1 O pz 7 0.413190 1 O px Vector 13 Occ=0.000000D+00 E= 1.428882D+00 - MO Center= -2.6D-01, 6.9D-16, 1.5D-01, r^2= 1.3D+00 + MO Center= -2.6D-01, 1.4D-16, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.771785 1 O px 17 1.153598 2 H s @@ -112788,13 +113668,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.169987 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.016112D+00 - MO Center= -2.4D-03, 3.4D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= -2.4D-03, 2.7D-14, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731000 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.094957D+00 - MO Center= -3.6D-03, 3.9D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -3.6D-03, 2.0D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.958861 1 O dzz 13 -0.734919 1 O dyy @@ -112807,9 +113687,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.909954342869 0.000000000000 0.293182151697 - 0.000000000000 6.607514627255 0.000000000000 - 0.293182151697 0.000000000000 5.697560284386 + 0.909954342759 0.000000000000 0.293182151850 + 0.000000000000 6.607514625922 0.000000000000 + 0.293182151850 0.000000000000 5.697560283164 Mulliken analysis of the total density -------------------------------------- @@ -112825,17 +113705,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.060038 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.636225 0.000000 0.328608 2 2 0 0 -2.056737 0.000000 5.652654 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.124759 0.000000 -0.278206 2 0 2 0 -5.391566 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.032459 0.000000 0.824748 NWChem Property Module @@ -112858,9 +113738,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.6390511837 A.U. Dipole moment 1.6243183664 Debye(s) - DMX 0.1526036114 DMXEFC 0.0000000000 + DMX 0.1526036115 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.6171339751 DMZEFC 0.0000000000 + DMZ -1.6171339750 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.6243183664 DEBYE(S) @@ -112880,8 +113760,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -112895,7 +113775,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 63.9s + Forming initial guess at 122.8s Loading old vectors from job with title : @@ -112903,7 +113783,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 63.9s + Starting SCF solution at 122.8s @@ -112918,75 +113798,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9750561556 9.15D-02 4.14D-02 59.9 - 2 -75.9756401531 8.02D-03 4.34D-03 60.0 - 3 -75.9756508586 3.69D-05 1.96D-05 60.0 - 4 -75.9756508587 2.44D-08 8.90D-09 60.0 + 1 -75.9750561556 9.15D-02 4.14D-02 122.0 + 2 -75.9756401531 8.02D-03 4.34D-03 122.0 + 3 -75.9756508586 3.69D-05 1.96D-05 122.1 + 4 -75.9756508587 2.44D-08 8.90D-09 122.2 Final RHF results ------------------ - Total SCF energy = -75.975650858724 - One-electron energy = -122.790893655875 - Two-electron energy = 37.837033256598 - Nuclear repulsion energy = 8.978209540553 + Total SCF energy = -75.975650858720 + One-electron energy = -122.790893657563 + Two-electron energy = 37.837033257335 + Nuclear repulsion energy = 8.978209541508 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5362 - 2 -1.3058 - 3 -0.7403 - 4 -0.4983 - 5 -0.4778 - 6 0.1931 - 7 0.3035 - 8 0.9303 - 9 1.1776 - 10 1.1816 - 11 1.2398 - 12 1.3615 - 13 1.4508 - 14 2.0174 - 15 2.1064 + 1 -20.5362 + 2 -1.3058 + 3 -0.7403 + 4 -0.4983 + 5 -0.4778 + 6 0.1931 + 7 0.3035 + 8 0.9303 + 9 1.1776 + 10 1.1816 + 11 1.2398 + 12 1.3615 + 13 1.4508 + 14 2.0174 + 15 2.1064 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.305789D+00 - MO Center= -4.8D-02, 2.3D-14, -5.6D-03, r^2= 5.2D-01 + MO Center= -4.8D-02, 3.2D-14, -5.6D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477601 1 O s 6 0.454994 1 O s 1 -0.212369 1 O s Vector 3 Occ=2.000000D+00 E=-7.402868D-01 - MO Center= 5.2D-02, -4.1D-14, -4.6D-02, r^2= 8.1D-01 + MO Center= 5.2D-02, -3.8D-14, -4.6D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493173 1 O px 7 0.293696 1 O px 16 -0.244306 2 H s 18 0.233046 3 H s Vector 4 Occ=2.000000D+00 E=-4.983417D-01 - MO Center= 9.9D-03, 1.1D-15, 1.5D-01, r^2= 6.7D-01 + MO Center= 9.9D-03, -1.7D-14, 1.5D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.594617 1 O pz 9 0.473196 1 O pz 6 0.228497 1 O s Vector 5 Occ=2.000000D+00 E=-4.778450D-01 - MO Center= -7.3D-03, -8.0D-14, 7.5D-02, r^2= 6.1D-01 + MO Center= -7.3D-03, -4.0D-14, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633302 1 O py 8 0.518637 1 O py Vector 6 Occ=0.000000D+00 E= 1.931404D-01 - MO Center= 3.4D-01, 2.1D-14, -3.1D-01, r^2= 2.8D+00 + MO Center= 3.4D-01, -3.7D-14, -3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.395563 1 O s 19 -1.130852 3 H s @@ -112994,7 +113874,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.160457 1 O pz Vector 7 Occ=0.000000D+00 E= 3.035097D-01 - MO Center= -3.7D-01, 1.3D-14, -3.7D-01, r^2= 3.1D+00 + MO Center= -3.7D-01, 1.2D-14, -3.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.558683 2 H s 19 -1.116410 3 H s @@ -113002,7 +113882,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.305221 1 O px Vector 8 Occ=0.000000D+00 E= 9.302585D-01 - MO Center= 3.0D-01, -1.0D-14, -3.2D-01, r^2= 1.3D+00 + MO Center= 3.0D-01, 3.2D-14, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.949065 3 H s 19 -0.699592 3 H s @@ -113011,7 +113891,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.166334 1 O s Vector 9 Occ=0.000000D+00 E= 1.177619D+00 - MO Center= 4.4D-02, -6.6D-14, 4.4D-01, r^2= 1.0D+00 + MO Center= 4.4D-02, 8.2D-14, 4.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.019138 1 O s 9 0.928528 1 O pz @@ -113020,13 +113900,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.182031 1 O dyy 17 -0.153849 2 H s Vector 10 Occ=0.000000D+00 E= 1.181629D+00 - MO Center= -4.4D-03, 2.1D-13, 8.6D-02, r^2= 1.1D+00 + MO Center= -4.4D-03, 8.6D-14, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032805 1 O py 4 -0.966909 1 O py Vector 11 Occ=0.000000D+00 E= 1.239824D+00 - MO Center= -4.8D-02, -6.3D-15, -2.7D-02, r^2= 1.3D+00 + MO Center= -4.8D-02, -1.8D-14, -2.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.963282 2 H s 6 -0.921314 1 O s @@ -113036,7 +113916,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.273685 1 O px 10 0.178467 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.361541D+00 - MO Center= -5.3D-02, -1.2D-13, -2.8D-01, r^2= 1.7D+00 + MO Center= -5.3D-02, -1.8D-13, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.576145 1 O s 2 -1.562025 1 O s @@ -113046,7 +113926,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.399037 1 O pz 16 0.253864 2 H s Vector 13 Occ=0.000000D+00 E= 1.450767D+00 - MO Center= -1.4D-01, 4.8D-15, 2.4D-01, r^2= 1.3D+00 + MO Center= -1.4D-01, 7.5D-15, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.891193 1 O px 17 0.984165 2 H s @@ -113056,13 +113936,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.234164 2 H s Vector 14 Occ=0.000000D+00 E= 2.017413D+00 - MO Center= -2.6D-03, 3.4D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= -2.6D-03, 2.7D-14, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731581 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106414D+00 - MO Center= -3.9D-03, 4.0D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -3.9D-03, 1.9D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.937539 1 O dzz 13 -0.773809 1 O dyy @@ -113074,9 +113954,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.711373176995 0.000000000000 0.287297307476 - 0.000000000000 6.798279958422 0.000000000000 - 0.287297307476 0.000000000000 6.086906781427 + 0.711373176592 0.000000000000 0.287297307610 + 0.000000000000 6.798279957073 0.000000000000 + 0.287297307610 0.000000000000 6.086906780481 Mulliken analysis of the total density -------------------------------------- @@ -113092,17 +113972,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.067029 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.576619 0.000000 0.401632 2 2 0 0 -1.818609 0.000000 6.038977 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.129065 0.000000 -0.273041 2 0 2 0 -5.414201 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.144014 0.000000 0.652585 NWChem Property Module @@ -113117,19 +113997,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5805018262 A.U. + Dipole moment 0.5805018261 A.U. DMX 0.0670288101 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5766190327 DMZEFC 0.0000000000 + DMZ -0.5766190325 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5805018262 A.U. + Total dipole 0.5805018261 A.U. - Dipole moment 1.4754996190 Debye(s) - DMX 0.1703715290 DMXEFC 0.0000000000 + Dipole moment 1.4754996187 Debye(s) + DMX 0.1703715292 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4656304676 DMZEFC 0.0000000000 + DMZ -1.4656304674 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4754996190 DEBYE(S) + Total dipole 1.4754996187 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -113147,8 +114027,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -113162,7 +114042,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 64.0s + Forming initial guess at 123.1s Loading old vectors from job with title : @@ -113170,7 +114050,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 64.0s + Starting SCF solution at 123.1s @@ -113185,82 +114065,82 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9648403693 9.44D-02 4.20D-02 60.1 - 2 -75.9655095452 2.92D-03 1.65D-03 60.1 - 3 -75.9655109506 3.27D-06 1.64D-06 60.2 - 4 -75.9655109506 7.46D-08 2.35D-08 60.2 + 1 -75.9648403693 9.44D-02 4.20D-02 122.3 + 2 -75.9655095452 2.92D-03 1.65D-03 122.3 + 3 -75.9655109506 3.27D-06 1.64D-06 122.4 + 4 -75.9655109506 7.46D-08 2.35D-08 122.5 Final RHF results ------------------ - Total SCF energy = -75.965510950554 - One-electron energy = -122.573097032222 - Two-electron energy = 37.767751968618 - Nuclear repulsion energy = 8.839834113051 + Total SCF energy = -75.965510950562 + One-electron energy = -122.573097034200 + Two-electron energy = 37.767751969469 + Nuclear repulsion energy = 8.839834114170 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5322 - 2 -1.2940 - 3 -0.7339 - 4 -0.4863 - 5 -0.4723 - 6 0.1839 - 7 0.3015 - 8 0.9012 - 9 1.1834 - 10 1.1852 - 11 1.2507 - 12 1.3518 - 13 1.4875 - 14 2.0205 - 15 2.1165 + 1 -20.5322 + 2 -1.2940 + 3 -0.7339 + 4 -0.4863 + 5 -0.4723 + 6 0.1839 + 7 0.3015 + 8 0.9012 + 9 1.1834 + 10 1.1852 + 11 1.2507 + 12 1.3518 + 13 1.4875 + 14 2.0205 + 15 2.1165 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.294021D+00 - MO Center= -4.7D-02, 2.3D-14, 4.1D-03, r^2= 5.3D-01 + MO Center= -4.7D-02, 3.5D-14, 4.1D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477241 1 O s 6 0.460388 1 O s 1 -0.212671 1 O s Vector 3 Occ=2.000000D+00 E=-7.339436D-01 - MO Center= 5.1D-02, -4.0D-14, -3.5D-02, r^2= 8.4D-01 + MO Center= 5.1D-02, -3.8D-14, -3.5D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488908 1 O px 7 0.297031 1 O px 16 -0.243030 2 H s 18 0.232648 3 H s Vector 4 Occ=2.000000D+00 E=-4.863234D-01 - MO Center= 7.6D-03, -9.1D-15, 1.4D-01, r^2= 6.6D-01 + MO Center= 7.6D-03, -2.5D-14, 1.4D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.600462 1 O pz 9 0.484828 1 O pz 6 0.205117 1 O s Vector 5 Occ=2.000000D+00 E=-4.723041D-01 - MO Center= -7.3D-03, -6.8D-14, 7.2D-02, r^2= 6.1D-01 + MO Center= -7.3D-03, -4.1D-14, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631914 1 O py 8 0.520187 1 O py Vector 6 Occ=0.000000D+00 E= 1.838905D-01 - MO Center= 3.5D-01, 2.0D-14, -2.6D-01, r^2= 2.8D+00 + MO Center= 3.5D-01, -3.3D-14, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.367463 1 O s 19 -1.105594 3 H s 17 -0.845224 2 H s 9 -0.282822 1 O pz Vector 7 Occ=0.000000D+00 E= 3.015419D-01 - MO Center= -3.7D-01, 1.3D-14, -3.2D-01, r^2= 3.2D+00 + MO Center= -3.7D-01, 1.1D-14, -3.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.534131 2 H s 19 -1.102820 3 H s @@ -113268,7 +114148,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.306069 1 O px Vector 8 Occ=0.000000D+00 E= 9.011616D-01 - MO Center= 2.9D-01, -1.3D-14, -2.8D-01, r^2= 1.5D+00 + MO Center= 2.9D-01, 3.5D-14, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.921919 3 H s 19 -0.716554 3 H s @@ -113277,7 +114157,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.157256 1 O s Vector 9 Occ=0.000000D+00 E= 1.183361D+00 - MO Center= 2.4D-02, -3.7D-13, 4.0D-01, r^2= 1.1D+00 + MO Center= 2.4D-02, -2.5D-13, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.949689 1 O pz 6 0.931787 1 O s @@ -113286,13 +114166,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.165526 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.185225D+00 - MO Center= -4.4D-03, 5.2D-13, 8.1D-02, r^2= 1.1D+00 + MO Center= -4.4D-03, 4.6D-13, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032069 1 O py 4 -0.967824 1 O py Vector 11 Occ=0.000000D+00 E= 1.250735D+00 - MO Center= 3.6D-02, -9.3D-15, -6.8D-02, r^2= 1.4D+00 + MO Center= 3.6D-02, -2.8D-14, -6.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.993300 1 O s 16 -0.902052 2 H s @@ -113302,7 +114182,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.191004 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.351773D+00 - MO Center= -1.7D-01, -1.3D-13, -2.5D-01, r^2= 1.7D+00 + MO Center= -1.7D-01, -2.1D-13, -2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.556647 1 O s 2 -1.568688 1 O s @@ -113312,22 +114192,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.350169 1 O pz 16 0.295805 2 H s Vector 13 Occ=0.000000D+00 E= 1.487469D+00 - MO Center= -6.3D-02, 7.0D-15, 3.0D-01, r^2= 1.3D+00 + MO Center= -6.3D-02, 1.2D-14, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.942223 1 O px 3 -0.863167 1 O px 17 0.830978 2 H s 19 -0.579148 3 H s - 12 0.434876 1 O dxz 18 -0.403039 3 H s - 6 -0.401528 1 O s 16 0.399844 2 H s + 12 0.434876 1 O dxz 6 -0.401528 1 O s + 18 -0.403039 3 H s 16 0.399844 2 H s Vector 14 Occ=0.000000D+00 E= 2.020543D+00 - MO Center= -2.8D-03, 3.4D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= -2.8D-03, 2.7D-14, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731889 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.116534D+00 - MO Center= -4.1D-03, 4.2D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -4.1D-03, 1.8D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.918377 1 O dzz 13 -0.802962 1 O dyy @@ -113339,9 +114219,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.537397146566 0.000000000000 0.281412463119 - 0.000000000000 7.026544150821 0.000000000000 - 0.281412463119 0.000000000000 6.489147004255 + 0.537397146228 0.000000000000 0.281412463245 + 0.000000000000 7.026544149135 0.000000000000 + 0.281412463245 0.000000000000 6.489147002907 Mulliken analysis of the total density -------------------------------------- @@ -113357,17 +114237,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.074253 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.512901 0.000000 0.474656 2 2 0 0 -1.570341 0.000000 6.438094 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.133162 0.000000 -0.267875 2 0 2 0 -5.441241 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.248107 0.000000 0.503481 NWChem Property Module @@ -113382,19 +114262,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5182475469 A.U. + Dipole moment 0.5182475468 A.U. DMX 0.0742528279 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5129006116 DMZEFC 0.0000000000 + DMZ -0.5129006115 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5182475469 A.U. + Total dipole 0.5182475468 A.U. - Dipole moment 1.3172638284 Debye(s) - DMX 0.1887332895 DMXEFC 0.0000000000 + Dipole moment 1.3172638281 Debye(s) + DMX 0.1887332897 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3036731718 DMZEFC 0.0000000000 + DMZ -1.3036731715 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3172638284 DEBYE(S) + Total dipole 1.3172638281 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -113412,8 +114292,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -113427,7 +114307,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 64.2s + Forming initial guess at 123.4s Loading old vectors from job with title : @@ -113435,7 +114315,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 64.2s + Starting SCF solution at 123.4s @@ -113450,75 +114330,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9534186132 9.70D-02 4.28D-02 60.2 - 2 -75.9541698705 3.39D-03 1.77D-03 60.3 - 3 -75.9541717180 4.43D-06 2.54D-06 60.3 - 4 -75.9541717180 9.59D-08 3.90D-08 60.3 + 1 -75.9534186133 9.70D-02 4.28D-02 122.6 + 2 -75.9541698705 3.39D-03 1.77D-03 122.6 + 3 -75.9541717180 4.43D-06 2.54D-06 122.7 + 4 -75.9541717181 9.59D-08 3.90D-08 122.8 Final RHF results ------------------ - Total SCF energy = -75.954171718028 - One-electron energy = -122.325471178175 - Two-electron energy = 37.687329156910 - Nuclear repulsion energy = 8.683970303237 + Total SCF energy = -75.954171718050 + One-electron energy = -122.325471180426 + Two-electron energy = 37.687329157865 + Nuclear repulsion energy = 8.683970304511 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5282 - 2 -1.2814 - 3 -0.7246 - 4 -0.4751 - 5 -0.4662 - 6 0.1730 - 7 0.2993 - 8 0.8773 - 9 1.1887 - 10 1.1892 - 11 1.2493 - 12 1.3405 - 13 1.5365 - 14 2.0255 - 15 2.1257 + 1 -20.5282 + 2 -1.2814 + 3 -0.7246 + 4 -0.4751 + 5 -0.4662 + 6 0.1730 + 7 0.2993 + 8 0.8773 + 9 1.1887 + 10 1.1892 + 11 1.2493 + 12 1.3405 + 13 1.5365 + 14 2.0255 + 15 2.1257 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.281352D+00 - MO Center= -4.5D-02, 2.3D-14, 1.3D-02, r^2= 5.3D-01 + MO Center= -4.5D-02, 3.7D-14, 1.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476708 1 O s 6 0.465956 1 O s 1 -0.212930 1 O s Vector 3 Occ=2.000000D+00 E=-7.245834D-01 - MO Center= 5.0D-02, -4.0D-14, -2.3D-02, r^2= 8.6D-01 + MO Center= 5.0D-02, -3.7D-14, -2.3D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483972 1 O px 7 0.301526 1 O px 16 -0.241239 2 H s 18 0.231632 3 H s Vector 4 Occ=2.000000D+00 E=-4.750711D-01 - MO Center= 5.1D-03, -2.5D-14, 1.3D-01, r^2= 6.6D-01 + MO Center= 5.1D-03, -3.6D-14, 1.3D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.605991 1 O pz 9 0.495593 1 O pz 6 0.179442 1 O s Vector 5 Occ=2.000000D+00 E=-4.662492D-01 - MO Center= -7.2D-03, -4.6D-14, 6.8D-02, r^2= 6.1D-01 + MO Center= -7.2D-03, -3.6D-14, 6.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.630490 1 O py 8 0.521765 1 O py Vector 6 Occ=0.000000D+00 E= 1.729670D-01 - MO Center= 3.4D-01, 1.9D-14, -2.1D-01, r^2= 2.8D+00 + MO Center= 3.4D-01, -3.0D-14, -2.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.333286 1 O s 19 -1.074992 3 H s @@ -113526,7 +114406,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.152234 3 H s Vector 7 Occ=0.000000D+00 E= 2.993483D-01 - MO Center= -3.7D-01, 1.2D-14, -2.6D-01, r^2= 3.2D+00 + MO Center= -3.7D-01, 1.1D-14, -2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.504727 2 H s 19 -1.089838 3 H s @@ -113534,7 +114414,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.308246 1 O px Vector 8 Occ=0.000000D+00 E= 8.773268D-01 - MO Center= 2.8D-01, -1.9D-14, -2.3D-01, r^2= 1.6D+00 + MO Center= 2.8D-01, 3.7D-14, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.902665 3 H s 19 -0.740176 3 H s @@ -113542,7 +114422,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.226170 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.188662D+00 - MO Center= 1.4D-02, -1.7D-12, 3.6D-01, r^2= 1.1D+00 + MO Center= 1.4D-02, -1.9D-12, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.968914 1 O pz 5 -0.927785 1 O pz @@ -113550,13 +114430,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.155603 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.189209D+00 - MO Center= -4.5D-03, 1.8D-12, 7.6D-02, r^2= 1.1D+00 + MO Center= -4.5D-03, 2.1D-12, 7.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031311 1 O py 4 -0.968758 1 O py Vector 11 Occ=0.000000D+00 E= 1.249301D+00 - MO Center= 8.2D-02, -1.0D-14, -7.5D-02, r^2= 1.4D+00 + MO Center= 8.2D-02, -4.0D-14, -7.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.002613 1 O s 16 -0.851543 2 H s @@ -113566,7 +114446,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.194327 1 O dxx 7 0.157245 1 O px Vector 12 Occ=0.000000D+00 E= 1.340494D+00 - MO Center= -2.3D-01, -1.4D-13, -2.1D-01, r^2= 1.7D+00 + MO Center= -2.3D-01, -2.5D-13, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.530526 1 O s 2 -1.570507 1 O s @@ -113576,22 +114456,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.303022 2 H s 5 0.299678 1 O pz Vector 13 Occ=0.000000D+00 E= 1.536451D+00 - MO Center= -2.6D-02, 7.8D-15, 3.2D-01, r^2= 1.2D+00 + MO Center= -2.6D-02, 1.5D-14, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.952104 1 O px 3 -0.794747 1 O px - 17 0.718498 2 H s 19 -0.524805 3 H s - 12 0.524241 1 O dxz 16 0.521431 2 H s + 17 0.718498 2 H s 12 0.524241 1 O dxz + 19 -0.524805 3 H s 16 0.521431 2 H s 18 -0.507584 3 H s 6 -0.292059 1 O s Vector 14 Occ=0.000000D+00 E= 2.025482D+00 - MO Center= -2.9D-03, 3.4D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -2.9D-03, 2.7D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732019 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.125721D+00 - MO Center= -4.3D-03, 4.3D-14, 9.1D-02, r^2= 6.1D-01 + MO Center= -4.3D-03, 1.7D-14, 9.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.902169 1 O dzz 13 -0.824466 1 O dyy @@ -113603,9 +114483,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.388026251583 0.000000000000 0.275527618626 - 0.000000000000 7.292307204452 0.000000000000 - 0.275527618626 0.000000000000 6.904280952870 + 0.388026251306 0.000000000000 0.275527618743 + 0.000000000000 7.292307202403 0.000000000000 + 0.275527618743 0.000000000000 6.904280951096 Mulliken analysis of the total density -------------------------------------- @@ -113621,17 +114501,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.081535 0.000000 0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.444848 0.000000 0.547680 2 2 0 0 -1.311456 0.000000 6.850005 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.136848 0.000000 -0.262709 2 0 2 0 -5.472025 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.343794 0.000000 0.377435 NWChem Property Module @@ -113646,19 +114526,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4522583922 A.U. + Dipole moment 0.4522583921 A.U. DMX 0.0815347652 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4448479913 DMZEFC 0.0000000000 + DMZ -0.4448479912 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4522583922 A.U. + Total dipole 0.4522583921 A.U. - Dipole moment 1.1495348598 Debye(s) - DMX 0.2072422678 DMXEFC 0.0000000000 + Dipole moment 1.1495348596 Debye(s) + DMX 0.2072422680 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1306993572 DMZEFC 0.0000000000 + DMZ -1.1306993569 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.1495348598 DEBYE(S) + Total dipole 1.1495348596 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -113676,8 +114556,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -113691,7 +114571,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 64.3s + Forming initial guess at 123.7s Loading old vectors from job with title : @@ -113699,7 +114579,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 64.3s + Starting SCF solution at 123.7s @@ -113714,57 +114594,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8122129767 1.22D+00 7.24D-01 60.4 - 2 -75.9204436874 4.52D-01 1.74D-01 60.4 - 3 -75.9352396281 1.84D-01 7.89D-02 60.4 - 4 -75.9382061642 8.47D-03 3.81D-03 60.4 - 5 -75.9382131724 4.11D-05 2.30D-05 60.5 - 6 -75.9382131726 7.24D-08 3.89D-08 60.5 + 1 -75.8122129766 1.22D+00 7.24D-01 122.8 + 2 -75.9204436874 4.52D-01 1.74D-01 122.9 + 3 -75.9352396281 1.84D-01 7.89D-02 122.9 + 4 -75.9382061642 8.47D-03 3.81D-03 123.0 + 5 -75.9382131724 4.11D-05 2.30D-05 123.1 + 6 -75.9382131726 7.24D-08 3.89D-08 123.2 Final RHF results ------------------ - Total SCF energy = -75.938213172567 - One-electron energy = -121.726668096553 - Two-electron energy = 37.195605435764 - Nuclear repulsion energy = 8.592849488222 + Total SCF energy = -75.938213172560 + One-electron energy = -121.726668094388 + Two-electron energy = 37.195605434820 + Nuclear repulsion energy = 8.592849487008 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5947 - 2 -1.3411 - 3 -0.6474 - 4 -0.5766 - 5 -0.5080 - 6 0.1679 - 7 0.2711 - 8 0.9596 - 9 1.0233 - 10 1.1067 - 11 1.1571 - 12 1.3234 - 13 1.4428 - 14 2.0374 - 15 2.0603 + 1 -20.5947 + 2 -1.3411 + 3 -0.6474 + 4 -0.5766 + 5 -0.5080 + 6 0.1679 + 7 0.2711 + 8 0.9596 + 9 1.0233 + 10 1.1067 + 11 1.1571 + 12 1.3234 + 13 1.4428 + 14 2.0374 + 15 2.0603 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.341124D+00 - MO Center= -5.9D-03, 2.3D-14, -9.3D-02, r^2= 5.1D-01 + MO Center= -5.9D-03, 1.9D-14, -9.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466009 1 O s 6 0.449304 1 O s 1 -0.205768 1 O s Vector 3 Occ=2.000000D+00 E=-6.473905D-01 - MO Center= -2.1D-03, 1.2D-14, 4.9D-02, r^2= 8.4D-01 + MO Center= -2.1D-03, 2.5D-14, 4.9D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.466019 1 O pz 6 0.405335 1 O s @@ -113772,7 +114652,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.212154 2 H s 18 -0.192153 3 H s Vector 4 Occ=2.000000D+00 E=-5.765619D-01 - MO Center= 1.7D-02, -4.1D-14, -8.2D-02, r^2= 8.0D-01 + MO Center= 1.7D-02, -3.9D-14, -8.2D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.546216 1 O px 7 0.370185 1 O px @@ -113780,13 +114660,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.187590 2 H s 16 -0.172596 2 H s Vector 5 Occ=2.000000D+00 E=-5.079822D-01 - MO Center= -1.9D-03, -9.1D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= -1.9D-03, -5.7D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647082 1 O py 8 0.503239 1 O py Vector 6 Occ=0.000000D+00 E= 1.678842D-01 - MO Center= 6.4D-02, 3.3D-14, -8.9D-01, r^2= 2.0D+00 + MO Center= 6.4D-02, -5.5D-14, -8.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.055351 1 O s 19 -0.899984 3 H s @@ -113794,14 +114674,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.321243 1 O pz Vector 7 Occ=0.000000D+00 E= 2.710785D-01 - MO Center= -6.8D-02, 2.6D-15, -7.8D-01, r^2= 2.2D+00 + MO Center= -6.8D-02, 2.7D-15, -7.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.580452 2 H s 19 -1.450106 3 H s 7 0.654077 1 O px 3 0.332492 1 O px Vector 8 Occ=0.000000D+00 E= 9.596198D-01 - MO Center= 2.0D-01, -5.4D-16, -5.2D-01, r^2= 1.5D+00 + MO Center= 2.0D-01, 2.3D-15, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.116991 3 H s 18 -0.979940 3 H s @@ -113810,7 +114690,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.190784 1 O s Vector 9 Occ=0.000000D+00 E= 1.023342D+00 - MO Center= -1.5D-01, -1.6D-14, -5.7D-01, r^2= 1.3D+00 + MO Center= -1.5D-01, 2.6D-14, -5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.026383 1 O s 16 0.920957 2 H s @@ -113820,7 +114700,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.183227 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.106674D+00 - MO Center= -7.6D-03, 2.2D-13, 6.0D-01, r^2= 1.1D+00 + MO Center= -7.6D-03, 5.4D-13, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.116771 1 O s 2 -1.056558 1 O s @@ -113829,20 +114709,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.353884 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.157126D+00 - MO Center= -1.6D-03, -1.5D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -1.6D-03, -4.7D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039716 1 O py 4 -0.957770 1 O py Vector 12 Occ=0.000000D+00 E= 1.323443D+00 - MO Center= -1.1D-02, 2.8D-15, 1.0D-01, r^2= 1.4D+00 + MO Center= -1.1D-02, 3.0D-15, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.347426 1 O px 3 -0.993942 1 O px 17 0.931503 2 H s 19 -0.892603 3 H s Vector 13 Occ=0.000000D+00 E= 1.442778D+00 - MO Center= -7.1D-03, -3.8D-14, -6.8D-02, r^2= 1.3D+00 + MO Center= -7.1D-03, -3.7D-14, -6.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.531023 1 O s 9 -1.489718 1 O pz @@ -113852,13 +114732,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.409782 2 H s 10 -0.266354 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.037389D+00 - MO Center= -1.0D-03, -2.0D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -1.0D-03, 3.7D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729937 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.060254D+00 - MO Center= -1.3D-03, 1.3D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.3D-03, -2.7D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.009553 1 O dxx 13 -0.582781 1 O dyy @@ -113867,13 +114747,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.206580834125 0.000000000000 0.121266736504 - 0.000000000000 7.226889901759 0.000000000000 - 0.121266736504 0.000000000000 2.020309067634 + 5.206580835174 0.000000000000 0.121266736806 + 0.000000000000 7.226889903781 0.000000000000 + 0.121266736806 0.000000000000 2.020309068607 Mulliken analysis of the total density -------------------------------------- @@ -113889,7 +114769,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.002885 0.000000 0.024194 1 0 1 0 0.000000 0.000000 0.000000 @@ -113899,7 +114779,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.031640 0.000000 -0.113398 2 0 2 0 -5.500638 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.339783 0.000000 4.683812 NWChem Property Module @@ -113912,7 +114792,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1346217288 A.U. DMX 0.0028854865 DMXEFC 0.0000000000 @@ -113944,8 +114824,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -113959,7 +114839,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 64.5s + Forming initial guess at 124.1s Loading old vectors from job with title : @@ -113967,7 +114847,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 64.5s + Starting SCF solution at 124.1s @@ -113982,55 +114862,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9539160665 1.24D-01 7.13D-02 60.5 - 2 -75.9554944283 3.03D-03 1.35D-03 60.6 - 3 -75.9554957010 1.62D-06 8.88D-07 60.6 - 4 -75.9554957010 2.52D-08 9.70D-09 60.7 + 1 -75.9539160664 1.24D-01 7.13D-02 123.2 + 2 -75.9554944283 3.03D-03 1.35D-03 123.3 + 3 -75.9554957010 1.62D-06 8.88D-07 123.4 + 4 -75.9554957010 2.52D-08 9.70D-09 123.4 Final RHF results ------------------ - Total SCF energy = -75.955495701045 - One-electron energy = -122.030163942410 - Two-electron energy = 37.338040481220 - Nuclear repulsion energy = 8.736627760145 + Total SCF energy = -75.955495701032 + One-electron energy = -122.030163940346 + Two-electron energy = 37.338040480315 + Nuclear repulsion energy = 8.736627758998 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5895 - 2 -1.3458 - 3 -0.6397 - 4 -0.5946 - 5 -0.5074 - 6 0.1766 - 7 0.2780 - 8 0.9484 - 9 1.0746 - 10 1.1167 - 11 1.1583 - 12 1.3327 - 13 1.4642 - 14 2.0379 - 15 2.0442 + 1 -20.5895 + 2 -1.3458 + 3 -0.6397 + 4 -0.5946 + 5 -0.5074 + 6 0.1766 + 7 0.2780 + 8 0.9484 + 9 1.0746 + 10 1.1167 + 11 1.1583 + 12 1.3327 + 13 1.4642 + 14 2.0379 + 15 2.0442 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.345838D+00 - MO Center= -6.9D-03, 2.2D-14, -9.3D-02, r^2= 5.1D-01 + MO Center= -6.9D-03, -8.5D-15, -9.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466549 1 O s 6 0.445757 1 O s 1 -0.205960 1 O s Vector 3 Occ=2.000000D+00 E=-6.396579D-01 - MO Center= -6.8D-03, 1.1D-14, 8.7D-02, r^2= 8.0D-01 + MO Center= -6.8D-03, 4.8D-14, 8.7D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.483141 1 O pz 6 0.396055 1 O s @@ -114038,7 +114918,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.206012 2 H s 18 -0.171957 3 H s Vector 4 Occ=2.000000D+00 E=-5.945926D-01 - MO Center= 2.3D-02, -3.8D-14, -9.6D-02, r^2= 8.0D-01 + MO Center= 2.3D-02, 5.8D-15, -9.6D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.535872 1 O px 7 0.357419 1 O px @@ -114046,13 +114926,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.177507 2 H s 17 -0.171318 2 H s Vector 5 Occ=2.000000D+00 E=-5.074320D-01 - MO Center= -2.0D-03, -9.0D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.0D-03, -1.8D-15, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645811 1 O py 8 0.504585 1 O py Vector 6 Occ=0.000000D+00 E= 1.766440D-01 - MO Center= 6.7D-02, 3.4D-14, -8.9D-01, r^2= 2.0D+00 + MO Center= 6.7D-02, -6.5D-14, -8.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.123589 1 O s 19 -0.935462 3 H s @@ -114060,14 +114940,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.301207 1 O pz Vector 7 Occ=0.000000D+00 E= 2.779825D-01 - MO Center= -7.2D-02, 2.8D-15, -7.6D-01, r^2= 2.3D+00 + MO Center= -7.2D-02, 2.3D-15, -7.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.553641 2 H s 19 -1.419758 3 H s 7 0.686531 1 O px 3 0.337444 1 O px Vector 8 Occ=0.000000D+00 E= 9.484432D-01 - MO Center= 1.2D-01, 5.8D-16, -4.5D-01, r^2= 1.6D+00 + MO Center= 1.2D-01, 6.8D-17, -4.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.993910 3 H s 18 -0.907899 3 H s @@ -114075,7 +114955,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.317225 1 O dxz 7 0.284560 1 O px Vector 9 Occ=0.000000D+00 E= 1.074621D+00 - MO Center= -3.7D-02, 3.8D-14, -4.4D-01, r^2= 1.5D+00 + MO Center= -3.7D-02, -1.7D-14, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.609526 1 O s 2 -0.877671 1 O s @@ -114095,13 +114975,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.233834 3 H s Vector 11 Occ=0.000000D+00 E= 1.158324D+00 - MO Center= -1.6D-03, -9.3D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.6D-03, -5.3D-14, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039077 1 O py 4 -0.958624 1 O py Vector 12 Occ=0.000000D+00 E= 1.332745D+00 - MO Center= -1.8D-02, 2.6D-15, 8.9D-02, r^2= 1.4D+00 + MO Center= -1.8D-02, 1.1D-16, 8.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.367639 1 O px 3 -1.000503 1 O px @@ -114109,7 +114989,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.151217 2 H s Vector 13 Occ=0.000000D+00 E= 1.464154D+00 - MO Center= -4.3D-03, -3.2D-14, -8.8D-02, r^2= 1.3D+00 + MO Center= -4.3D-03, 1.1D-14, -8.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.688409 1 O s 9 -1.485081 1 O pz @@ -114119,13 +114999,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.452347 3 H s 10 -0.304434 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.037856D+00 - MO Center= -7.1D-04, -2.6D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= -7.1D-04, -1.8D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729424 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.044226D+00 - MO Center= -1.3D-03, 1.4D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.3D-03, -1.2D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.018600 1 O dxx 13 -0.496521 1 O dyy @@ -114134,13 +115014,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.712738041903 0.000000000000 0.119305125415 - 0.000000000000 6.967668898138 0.000000000000 - 0.119305125415 0.000000000000 2.254930856234 + 4.712738042934 0.000000000000 0.119305125711 + 0.000000000000 6.967668899977 0.000000000000 + 0.119305125711 0.000000000000 2.254930857043 Mulliken analysis of the total density -------------------------------------- @@ -114159,14 +115039,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.003159 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.112658 0.000000 -0.474656 2 2 0 0 -4.414995 0.000000 2.237349 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.031185 0.000000 -0.111676 2 0 2 0 -5.476530 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.490323 0.000000 4.234940 NWChem Property Module @@ -114179,21 +115059,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1126624028 A.U. DMX 0.0031587627 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1126579191 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1126624028 A.U. - Dipole moment 2.8281271089 Debye(s) + Dipole moment 2.8281271090 Debye(s) DMX 0.0080288347 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.8281157123 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8281271089 DEBYE(S) + Total dipole 2.8281271090 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -114211,8 +115091,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -114226,7 +115106,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 64.7s + Forming initial guess at 124.3s Loading old vectors from job with title : @@ -114234,7 +115114,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 64.7s + Starting SCF solution at 124.3s @@ -114249,55 +115129,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9696335796 1.15D-01 6.07D-02 60.7 - 2 -75.9708954949 1.01D-02 5.62D-03 60.7 - 3 -75.9709124465 4.15D-05 3.18D-05 60.8 - 4 -75.9709124467 7.80D-08 5.39D-08 60.8 + 1 -75.9696335796 1.15D-01 6.07D-02 123.5 + 2 -75.9708954949 1.01D-02 5.62D-03 123.5 + 3 -75.9709124465 4.15D-05 3.18D-05 123.6 + 4 -75.9709124467 7.80D-08 5.39D-08 123.7 Final RHF results ------------------ - Total SCF energy = -75.970912446704 - One-electron energy = -122.312022423952 - Two-electron energy = 37.470350922547 - Nuclear repulsion energy = 8.870759054701 + Total SCF energy = -75.970912446687 + One-electron energy = -122.312022422036 + Two-electron energy = 37.470350921704 + Nuclear repulsion energy = 8.870759053645 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5843 - 2 -1.3494 - 3 -0.6318 - 4 -0.6134 - 5 -0.5067 - 6 0.1849 - 7 0.2848 - 8 0.9437 - 9 1.1047 - 10 1.1392 - 11 1.1596 - 12 1.3420 - 13 1.4849 - 14 2.0259 - 15 2.0395 + 1 -20.5843 + 2 -1.3494 + 3 -0.6318 + 4 -0.6134 + 5 -0.5067 + 6 0.1849 + 7 0.2848 + 8 0.9437 + 9 1.1047 + 10 1.1392 + 11 1.1596 + 12 1.3420 + 13 1.4849 + 14 2.0259 + 15 2.0395 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.349413D+00 - MO Center= -8.0D-03, 2.1D-14, -9.1D-02, r^2= 5.0D-01 + MO Center= -8.0D-03, -7.8D-15, -9.1D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467618 1 O s 6 0.442188 1 O s 1 -0.206283 1 O s Vector 3 Occ=2.000000D+00 E=-6.318153D-01 - MO Center= -2.3D-02, 1.9D-15, 1.1D-01, r^2= 7.7D-01 + MO Center= -2.3D-02, 4.5D-14, 1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.489196 1 O pz 6 0.380051 1 O s @@ -114305,7 +115185,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.203529 1 O s Vector 4 Occ=2.000000D+00 E=-6.134085D-01 - MO Center= 4.0D-02, -3.0D-14, -9.9D-02, r^2= 8.0D-01 + MO Center= 4.0D-02, 8.5D-15, -9.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.517629 1 O px 7 0.339710 1 O px @@ -114313,13 +115193,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.159232 2 H s Vector 5 Occ=2.000000D+00 E=-5.067238D-01 - MO Center= -2.0D-03, -8.7D-14, 1.2D-01, r^2= 6.0D-01 + MO Center= -2.0D-03, -1.5D-15, 1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644649 1 O py 8 0.505828 1 O py Vector 6 Occ=0.000000D+00 E= 1.849200D-01 - MO Center= 6.9D-02, 3.5D-14, -8.8D-01, r^2= 2.1D+00 + MO Center= 6.9D-02, -6.6D-14, -8.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.188407 1 O s 19 -0.968136 3 H s @@ -114327,14 +115207,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.282977 1 O pz Vector 7 Occ=0.000000D+00 E= 2.848121D-01 - MO Center= -7.5D-02, 3.1D-15, -7.4D-01, r^2= 2.3D+00 + MO Center= -7.5D-02, 2.6D-15, -7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.534753 2 H s 19 -1.398604 3 H s 7 0.716366 1 O px 3 0.339651 1 O px Vector 8 Occ=0.000000D+00 E= 9.437175D-01 - MO Center= 9.9D-02, 9.4D-16, -3.7D-01, r^2= 1.6D+00 + MO Center= 9.9D-02, -3.4D-17, -3.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.899553 3 H s 18 -0.882173 3 H s @@ -114342,7 +115222,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.346403 1 O px 12 0.310178 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.104667D+00 - MO Center= 2.2D-02, 2.0D-13, 1.8D-01, r^2= 1.8D+00 + MO Center= 2.2D-02, -8.8D-14, 1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.269483 1 O s 2 -1.187416 1 O s @@ -114352,7 +115232,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.376266 1 O dxx 15 -0.318655 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.139244D+00 - MO Center= -6.0D-02, -2.6D-13, -1.0D-01, r^2= 1.1D+00 + MO Center= -6.0D-02, 3.0D-13, -1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.838327 1 O pz 16 0.642151 2 H s @@ -114361,13 +115241,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.357942 1 O s 15 0.226652 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.159596D+00 - MO Center= -1.6D-03, 1.0D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.6D-03, -1.7D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038504 1 O py 4 -0.959400 1 O py Vector 12 Occ=0.000000D+00 E= 1.341970D+00 - MO Center= -2.8D-02, 2.6D-15, 7.6D-02, r^2= 1.4D+00 + MO Center= -2.8D-02, 2.9D-16, 7.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.388552 1 O px 3 -1.006892 1 O px @@ -114375,7 +115255,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.157490 2 H s Vector 13 Occ=0.000000D+00 E= 1.484932D+00 - MO Center= -1.7D-03, -2.8D-14, -1.2D-01, r^2= 1.3D+00 + MO Center= -1.7D-03, 1.3D-14, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.831064 1 O s 9 -1.467761 1 O pz @@ -114385,14 +115265,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.479603 3 H s 10 -0.356403 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.025900D+00 - MO Center= -1.3D-03, -1.3D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.3D-03, -3.1D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.013167 1 O dxx 15 -0.570320 1 O dzz 13 -0.386849 1 O dyy 6 -0.152103 1 O s Vector 15 Occ=0.000000D+00 E= 2.039453D+00 - MO Center= -2.5D-04, -1.5D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= -2.5D-04, 4.4D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.728244 1 O dyz @@ -114400,13 +115280,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.243500385127 0.000000000000 0.117343514190 - 0.000000000000 6.745946755749 0.000000000000 - 0.117343514190 0.000000000000 2.502446370622 + 4.243500386135 0.000000000000 0.117343514479 + 0.000000000000 6.745946757379 0.000000000000 + 0.117343514479 0.000000000000 2.502446371243 Mulliken analysis of the total density -------------------------------------- @@ -114422,17 +115302,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.003786 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.083761 0.000000 -0.401632 2 2 0 0 -4.214703 0.000000 2.482942 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.031202 0.000000 -0.109955 2 0 2 0 -5.451283 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.644237 0.000000 3.809126 NWChem Property Module @@ -114445,18 +115325,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0837680764 A.U. + Dipole moment 1.0837680765 A.U. DMX 0.0037858079 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0837614641 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0837614642 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0837680764 A.U. + Total dipole 1.0837680765 A.U. Dipole moment 2.7546845018 Debye(s) DMX 0.0096226365 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.7546676949 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.7546845018 DEBYE(S) @@ -114477,8 +115357,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -114492,7 +115372,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 64.8s + Forming initial guess at 124.6s Loading old vectors from job with title : @@ -114500,7 +115380,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 64.8s + Starting SCF solution at 124.6s @@ -114515,55 +115395,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9829778482 1.06D-01 5.21D-02 60.8 - 2 -75.9840012574 8.06D-03 4.41D-03 60.9 - 3 -75.9840115700 3.06D-05 2.19D-05 60.9 - 4 -75.9840115701 7.99D-08 5.09D-08 60.9 + 1 -75.9829778482 1.06D-01 5.21D-02 123.8 + 2 -75.9840012574 8.06D-03 4.41D-03 123.8 + 3 -75.9840115700 3.06D-05 2.19D-05 123.9 + 4 -75.9840115701 7.99D-08 5.09D-08 124.0 Final RHF results ------------------ - Total SCF energy = -75.984011570083 - One-electron energy = -122.566184002456 - Two-electron energy = 37.590358703570 - Nuclear repulsion energy = 8.991813728804 + Total SCF energy = -75.984011570086 + One-electron energy = -122.566184001152 + Two-electron energy = 37.590358703007 + Nuclear repulsion energy = 8.991813728060 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5791 - 2 -1.3518 - 3 -0.6355 - 4 -0.6206 - 5 -0.5058 - 6 0.1924 - 7 0.2911 - 8 0.9456 - 9 1.1153 - 10 1.1609 - 11 1.1703 - 12 1.3510 - 13 1.4999 - 14 2.0077 - 15 2.0422 + 1 -20.5791 + 2 -1.3518 + 3 -0.6355 + 4 -0.6206 + 5 -0.5058 + 6 0.1924 + 7 0.2911 + 8 0.9456 + 9 1.1153 + 10 1.1609 + 11 1.1703 + 12 1.3510 + 13 1.4999 + 14 2.0077 + 15 2.0422 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.351787D+00 - MO Center= -9.1D-03, 2.1D-14, -8.8D-02, r^2= 5.0D-01 + MO Center= -9.1D-03, -7.0D-15, -8.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469048 1 O s 6 0.438830 1 O s 1 -0.206715 1 O s Vector 3 Occ=2.000000D+00 E=-6.354504D-01 - MO Center= -2.1D-02, -4.8D-14, -8.4D-02, r^2= 7.8D-01 + MO Center= -2.1D-02, 5.6D-15, -8.4D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502296 1 O px 7 0.322209 1 O px @@ -114571,7 +115451,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.154738 3 H s 5 0.152479 1 O pz Vector 4 Occ=2.000000D+00 E=-6.205941D-01 - MO Center= 3.9D-02, 2.3D-14, 1.1D-01, r^2= 7.6D-01 + MO Center= 3.9D-02, 4.4D-14, 1.1D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.490087 1 O pz 6 0.357923 1 O s @@ -114579,13 +115459,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.192421 1 O s 3 -0.150217 1 O px Vector 5 Occ=2.000000D+00 E=-5.058047D-01 - MO Center= -2.1D-03, -8.9D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -2.1D-03, 2.6D-15, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643578 1 O py 8 0.506989 1 O py Vector 6 Occ=0.000000D+00 E= 1.924345D-01 - MO Center= 7.1D-02, 3.5D-14, -8.5D-01, r^2= 2.2D+00 + MO Center= 7.1D-02, -6.7D-14, -8.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.248841 1 O s 19 -0.997996 3 H s @@ -114593,14 +115473,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.266547 1 O pz Vector 7 Occ=0.000000D+00 E= 2.911004D-01 - MO Center= -7.7D-02, 3.3D-15, -7.2D-01, r^2= 2.4D+00 + MO Center= -7.7D-02, 2.8D-15, -7.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.521306 2 H s 19 -1.383765 3 H s 7 0.743630 1 O px 3 0.339623 1 O px Vector 8 Occ=0.000000D+00 E= 9.455617D-01 - MO Center= 9.1D-02, 1.1D-15, -3.0D-01, r^2= 1.6D+00 + MO Center= 9.1D-02, 5.8D-17, -3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.870784 3 H s 19 -0.812340 3 H s @@ -114608,7 +115488,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.412919 1 O px 12 -0.305263 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.115334D+00 - MO Center= 2.4D-02, 2.2D-13, 4.8D-01, r^2= 1.5D+00 + MO Center= 2.4D-02, -9.3D-14, 4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.231568 1 O s 2 -1.153074 1 O s @@ -114618,13 +115498,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.366657 1 O dzz 16 0.312782 2 H s Vector 10 Occ=0.000000D+00 E= 1.160946D+00 - MO Center= -1.5D-03, -6.3D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.5D-03, 4.2D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037982 1 O py 4 -0.960113 1 O py Vector 11 Occ=0.000000D+00 E= 1.170315D+00 - MO Center= -4.4D-02, 4.5D-13, -3.7D-01, r^2= 1.1D+00 + MO Center= -4.4D-02, -2.9D-13, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.770421 1 O pz 16 0.732998 2 H s @@ -114634,7 +115514,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.188001 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.351038D+00 - MO Center= -4.1D-02, 2.5D-15, 6.3D-02, r^2= 1.4D+00 + MO Center= -4.1D-02, 5.5D-16, 6.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.410174 1 O px 3 -1.013036 1 O px @@ -114642,7 +115522,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.164069 2 H s Vector 13 Occ=0.000000D+00 E= 1.499927D+00 - MO Center= 3.6D-04, -2.4D-14, -1.6D-01, r^2= 1.3D+00 + MO Center= 3.6D-04, 1.1D-14, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.968652 1 O s 9 -1.439659 1 O pz @@ -114652,14 +115532,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.497044 1 O pz 10 -0.425767 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.007730D+00 - MO Center= -1.3D-03, -2.8D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.3D-03, -2.1D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.983324 1 O dxx 15 -0.685694 1 O dzz 13 -0.253782 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.042185D+00 - MO Center= 6.7D-04, -1.6D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 6.7D-04, 2.3D-16, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.724301 1 O dyz @@ -114667,13 +115547,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.798867863796 0.000000000000 0.115381902828 - 0.000000000000 6.561723474593 0.000000000000 - 0.115381902828 0.000000000000 2.762855610797 + 3.798867864039 0.000000000000 0.115381903108 + 0.000000000000 6.561723475703 0.000000000000 + 0.115381903108 0.000000000000 2.762855611664 Mulliken analysis of the total density -------------------------------------- @@ -114689,17 +115569,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.004701 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.049960 0.000000 -0.328608 2 2 0 0 -4.007161 0.000000 2.741330 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.031569 0.000000 -0.108233 2 0 2 0 -5.426680 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.798608 0.000000 3.406372 NWChem Property Module @@ -114712,19 +115592,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0499706896 A.U. DMX 0.0047007292 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0499601670 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0499706896 A.U. Dipole moment 2.6687794639 Debye(s) - DMX 0.0119481520 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6687527178 DMZEFC 0.0000000000 + DMX 0.0119481521 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6687527177 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.6687794639 DEBYE(S) @@ -114744,8 +115624,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -114759,7 +115639,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 65.0s + Forming initial guess at 124.9s Loading old vectors from job with title : @@ -114767,7 +115647,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 65.0s + Starting SCF solution at 124.9s @@ -114782,62 +115662,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9936737917 9.80D-02 5.32D-02 61.0 - 2 -75.9945054547 6.55D-03 3.79D-03 61.0 - 3 -75.9945119458 2.33D-05 1.21D-05 61.0 - 4 -75.9945119459 6.55D-08 4.56D-08 61.1 + 1 -75.9936737917 9.80D-02 5.32D-02 124.0 + 2 -75.9945054547 6.55D-03 3.79D-03 124.1 + 3 -75.9945119458 2.33D-05 1.21D-05 124.2 + 4 -75.9945119459 6.55D-08 4.56D-08 124.3 Final RHF results ------------------ - Total SCF energy = -75.994511945875 - One-electron energy = -122.786842954118 - Two-electron energy = 37.695890600241 - Nuclear repulsion energy = 9.096440408002 + Total SCF energy = -75.994511945873 + One-electron energy = -122.786842953013 + Two-electron energy = 37.695890599763 + Nuclear repulsion energy = 9.096440407377 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5740 - 2 -1.3529 - 3 -0.6545 - 4 -0.6114 - 5 -0.5046 - 6 0.1990 - 7 0.2965 - 8 0.9538 - 9 1.1218 - 10 1.1624 - 11 1.1939 - 12 1.3598 - 13 1.5032 - 14 1.9943 - 15 2.0459 + 1 -20.5740 + 2 -1.3529 + 3 -0.6545 + 4 -0.6114 + 5 -0.5046 + 6 0.1990 + 7 0.2965 + 8 0.9538 + 9 1.1218 + 10 1.1624 + 11 1.1939 + 12 1.3598 + 13 1.5032 + 14 1.9943 + 15 2.0459 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.352911D+00 - MO Center= -1.0D-02, 2.0D-14, -8.3D-02, r^2= 5.0D-01 + MO Center= -1.0D-02, -6.1D-15, -8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470662 1 O s 6 0.436034 1 O s 1 -0.207241 1 O s Vector 3 Occ=2.000000D+00 E=-6.545360D-01 - MO Center= 3.4D-03, -4.4D-14, -1.1D-01, r^2= 7.7D-01 + MO Center= 3.4D-03, 4.0D-15, -1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.517107 1 O px 7 0.326309 1 O px 16 -0.232071 2 H s 18 0.201204 3 H s Vector 4 Occ=2.000000D+00 E=-6.114428D-01 - MO Center= 1.5D-02, 2.0D-14, 1.5D-01, r^2= 7.3D-01 + MO Center= 1.5D-02, 4.2D-14, 1.5D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.522076 1 O pz 6 0.363534 1 O s @@ -114845,13 +115725,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.181056 3 H s Vector 5 Occ=2.000000D+00 E=-5.046413D-01 - MO Center= -2.2D-03, -8.8D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -2.2D-03, 4.9D-15, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642576 1 O py 8 0.508091 1 O py Vector 6 Occ=0.000000D+00 E= 1.989952D-01 - MO Center= 7.3D-02, 3.6D-14, -8.2D-01, r^2= 2.3D+00 + MO Center= 7.3D-02, -6.8D-14, -8.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.303719 1 O s 19 -1.024838 3 H s @@ -114859,14 +115739,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.251850 1 O pz Vector 7 Occ=0.000000D+00 E= 2.965243D-01 - MO Center= -8.0D-02, 3.5D-15, -7.0D-01, r^2= 2.4D+00 + MO Center= -8.0D-02, 3.0D-15, -7.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.511292 2 H s 19 -1.372802 3 H s 7 0.768453 1 O px 3 0.337871 1 O px Vector 8 Occ=0.000000D+00 E= 9.537943D-01 - MO Center= 8.9D-02, 1.3D-15, -2.3D-01, r^2= 1.5D+00 + MO Center= 8.9D-02, 2.0D-16, -2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.867757 3 H s 16 -0.777953 2 H s @@ -114874,7 +115754,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.482492 1 O px 12 -0.303804 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.121808D+00 - MO Center= 2.2D-02, 2.1D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= 2.2D-02, -9.8D-14, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.111542 1 O s 2 -1.090965 1 O s @@ -114884,13 +115764,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.350321 1 O dxx 16 0.264256 2 H s Vector 10 Occ=0.000000D+00 E= 1.162373D+00 - MO Center= -1.5D-03, -2.5D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.5D-03, 1.7D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037498 1 O py 4 -0.960778 1 O py Vector 11 Occ=0.000000D+00 E= 1.193935D+00 - MO Center= -2.8D-02, 9.1D-14, -4.2D-01, r^2= 1.1D+00 + MO Center= -2.8D-02, -3.5D-14, -4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.753131 2 H s 5 0.730336 1 O pz @@ -114900,7 +115780,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.243165 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.359819D+00 - MO Center= -5.3D-02, 2.3D-15, 5.1D-02, r^2= 1.4D+00 + MO Center= -5.3D-02, 6.7D-16, 5.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.432784 1 O px 3 -1.018941 1 O px @@ -114908,23 +115788,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.170291 2 H s 6 -0.167770 1 O s Vector 13 Occ=0.000000D+00 E= 1.503195D+00 - MO Center= 1.5D-03, -2.4D-14, -2.2D-01, r^2= 1.3D+00 + MO Center= 1.5D-03, 6.1D-15, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.113983 1 O s 9 -1.401624 1 O pz 2 -1.170463 1 O s 17 -0.621832 2 H s - 18 -0.563791 3 H s 16 -0.561982 2 H s + 16 -0.561982 2 H s 18 -0.563791 3 H s 19 -0.548017 3 H s 15 -0.539558 1 O dzz 10 -0.507089 1 O dxx 5 0.464113 1 O pz Vector 14 Occ=0.000000D+00 E= 1.994259D+00 - MO Center= -1.3D-03, -3.0D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.3D-03, -1.0D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921426 1 O dxx 15 -0.799903 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.045875D+00 - MO Center= 3.8D-03, -1.2D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 3.8D-03, -1.3D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.693834 1 O dyz 11 0.354580 1 O dxy @@ -114932,13 +115812,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.378840477910 0.000000000000 0.113420291330 - 0.000000000000 6.414999054669 0.000000000000 - 0.113420291330 0.000000000000 3.036158576759 + 3.378840478167 0.000000000000 0.113420291604 + 0.000000000000 6.414999055580 0.000000000000 + 0.113420291604 0.000000000000 3.036158577413 Mulliken analysis of the total density -------------------------------------- @@ -114954,17 +115834,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.005842 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.012689 0.000000 -0.255584 2 2 0 0 -3.795919 0.000000 3.012511 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.032186 0.000000 -0.106511 2 0 2 0 -5.404209 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.951487 0.000000 3.026677 NWChem Property Module @@ -114977,18 +115857,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0127055635 A.U. DMX 0.0058416894 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0126887147 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0127055635 A.U. Dipole moment 2.5740602451 Debye(s) DMX 0.0148482057 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.5740174196 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.5740602451 DEBYE(S) @@ -115009,8 +115889,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -115024,7 +115904,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 65.1s + Forming initial guess at 125.2s Loading old vectors from job with title : @@ -115032,7 +115912,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 65.1s + Starting SCF solution at 125.2s @@ -115047,62 +115927,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0016019582 9.07D-02 4.89D-02 61.1 - 2 -76.0022831854 5.62D-03 3.20D-03 61.1 - 3 -76.0022876529 2.57D-05 1.09D-05 61.2 - 4 -76.0022876529 8.81D-08 5.79D-08 61.2 + 1 -76.0016019582 9.07D-02 4.89D-02 124.3 + 2 -76.0022831854 5.62D-03 3.20D-03 124.4 + 3 -76.0022876529 2.57D-05 1.09D-05 124.4 + 4 -76.0022876529 8.81D-08 5.79D-08 124.5 Final RHF results ------------------ - Total SCF energy = -76.002287652947 - One-electron energy = -122.968765593196 - Two-electron energy = 37.784980051717 - Nuclear repulsion energy = 9.181497888533 + Total SCF energy = -76.002287652943 + One-electron energy = -122.968765592342 + Two-electron energy = 37.784980051345 + Nuclear repulsion energy = 9.181497888054 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5691 - 2 -1.3527 - 3 -0.6736 - 4 -0.6008 - 5 -0.5032 - 6 0.2045 - 7 0.3009 - 8 0.9683 - 9 1.1271 - 10 1.1639 - 11 1.2062 - 12 1.3681 - 13 1.4917 - 14 1.9902 - 15 2.0465 + 1 -20.5691 + 2 -1.3527 + 3 -0.6736 + 4 -0.6008 + 5 -0.5032 + 6 0.2045 + 7 0.3009 + 8 0.9683 + 9 1.1271 + 10 1.1639 + 11 1.2062 + 12 1.3681 + 13 1.4917 + 14 1.9902 + 15 2.0465 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.352740D+00 - MO Center= -1.1D-02, 1.9D-14, -7.8D-02, r^2= 5.0D-01 + MO Center= -1.1D-02, -5.1D-15, -7.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472300 1 O s 6 0.434165 1 O s 1 -0.207842 1 O s Vector 3 Occ=2.000000D+00 E=-6.735636D-01 - MO Center= 9.3D-03, -4.2D-14, -1.1D-01, r^2= 7.7D-01 + MO Center= 9.3D-03, 3.9D-15, -1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514971 1 O px 7 0.319333 1 O px 16 -0.231310 2 H s 18 0.213666 3 H s Vector 4 Occ=2.000000D+00 E=-6.008092D-01 - MO Center= 1.0D-02, 1.9D-14, 1.6D-01, r^2= 7.1D-01 + MO Center= 1.0D-02, 4.0D-14, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.534459 1 O pz 9 0.373583 1 O pz @@ -115110,13 +115990,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.166573 3 H s Vector 5 Occ=2.000000D+00 E=-5.032070D-01 - MO Center= -2.2D-03, -8.8D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -2.2D-03, 6.4D-15, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641622 1 O py 8 0.509156 1 O py Vector 6 Occ=0.000000D+00 E= 2.044701D-01 - MO Center= 7.6D-02, 3.6D-14, -7.8D-01, r^2= 2.3D+00 + MO Center= 7.6D-02, -6.8D-14, -7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.351854 1 O s 19 -1.048319 3 H s @@ -115124,14 +116004,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.238763 1 O pz Vector 7 Occ=0.000000D+00 E= 3.008933D-01 - MO Center= -8.3D-02, 3.7D-15, -6.8D-01, r^2= 2.5D+00 + MO Center= -8.3D-02, 3.2D-15, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.503181 2 H s 19 -1.363770 3 H s 7 0.791055 1 O px 3 0.334886 1 O px Vector 8 Occ=0.000000D+00 E= 9.682646D-01 - MO Center= 9.2D-02, 1.4D-15, -1.6D-01, r^2= 1.5D+00 + MO Center= 9.2D-02, 3.5D-16, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.871588 3 H s 16 -0.776486 2 H s @@ -115139,7 +116019,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.523475 2 H s 12 -0.307052 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.127145D+00 - MO Center= 2.3D-02, 1.9D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= 2.3D-02, -1.1D-13, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.996396 1 O s 2 -1.037626 1 O s @@ -115149,13 +116029,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.325716 1 O dxx 16 0.265594 2 H s Vector 10 Occ=0.000000D+00 E= 1.163875D+00 - MO Center= -1.5D-03, -2.0D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.5D-03, 1.6D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037037 1 O py 4 -0.961410 1 O py Vector 11 Occ=0.000000D+00 E= 1.206180D+00 - MO Center= -2.1D-02, 5.8D-14, -4.0D-01, r^2= 1.1D+00 + MO Center= -2.1D-02, -1.2D-14, -4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.777328 2 H s 5 0.698805 1 O pz @@ -115165,7 +116045,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.256283 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.368147D+00 - MO Center= -6.4D-02, 2.3D-15, 4.2D-02, r^2= 1.4D+00 + MO Center= -6.4D-02, 1.0D-15, 4.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.457137 1 O px 3 -1.024770 1 O px @@ -115173,23 +116053,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.183576 1 O s 16 -0.175037 2 H s Vector 13 Occ=0.000000D+00 E= 1.491688D+00 - MO Center= 1.2D-03, -3.2D-14, -2.8D-01, r^2= 1.3D+00 + MO Center= 1.2D-03, -2.0D-15, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.273510 1 O s 9 -1.351764 1 O pz 2 -1.234586 1 O s 17 -0.670932 2 H s 19 -0.600219 3 H s 10 -0.582339 1 O dxx - 18 -0.537696 3 H s 16 -0.537063 2 H s + 16 -0.537063 2 H s 18 -0.537696 3 H s 15 -0.480297 1 O dzz 5 0.454186 1 O pz Vector 14 Occ=0.000000D+00 E= 1.990180D+00 - MO Center= -1.2D-03, -3.2D-17, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.2D-03, 1.3D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.896330 1 O dzz 10 -0.830204 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.046461D+00 - MO Center= 7.8D-03, 3.7D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 7.8D-03, -4.6D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.608204 1 O dxy 14 0.642585 1 O dyz @@ -115197,13 +116077,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.983418227470 0.000000000000 0.111458679696 - 0.000000000000 6.305773495977 0.000000000000 - 0.111458679696 0.000000000000 3.322355268508 + 2.983418227736 0.000000000000 0.111458679963 + 0.000000000000 6.305773496663 0.000000000000 + 0.111458679963 0.000000000000 3.322355268927 Mulliken analysis of the total density -------------------------------------- @@ -115219,17 +116099,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.007159 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.972888 0.000000 -0.182560 2 2 0 0 -3.583325 0.000000 3.296485 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.032983 0.000000 -0.104789 2 0 2 0 -5.385061 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.101655 0.000000 2.670041 NWChem Property Module @@ -115242,18 +116122,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9729140914 A.U. DMX 0.0071591869 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9728877506 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9729140914 A.U. Dipole moment 2.4729196470 Debye(s) DMX 0.0181969755 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.4728526949 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.4729196470 DEBYE(S) @@ -115274,8 +116154,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -115289,7 +116169,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 65.3s + Forming initial guess at 126.0s Loading old vectors from job with title : @@ -115297,7 +116177,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 65.3s + Starting SCF solution at 126.0s @@ -115312,62 +116192,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0067708497 8.51D-02 4.38D-02 61.2 - 2 -76.0073389424 5.18D-03 2.80D-03 61.3 - 3 -76.0073424299 2.27D-05 9.74D-06 61.3 - 4 -76.0073424300 7.94D-08 5.27D-08 61.3 + 1 -76.0067708497 8.51D-02 4.38D-02 124.6 + 2 -76.0073389424 5.18D-03 2.80D-03 124.6 + 3 -76.0073424299 2.27D-05 9.74D-06 124.7 + 4 -76.0073424300 7.94D-08 5.27D-08 124.8 Final RHF results ------------------ - Total SCF energy = -76.007342429993 - One-electron energy = -123.107571664663 - Two-electron energy = 37.856022789356 - Nuclear repulsion energy = 9.244206445313 + Total SCF energy = -76.007342429988 + One-electron energy = -123.107571664109 + Two-electron energy = 37.856022789112 + Nuclear repulsion energy = 9.244206445008 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5644 - 2 -1.3512 - 3 -0.6914 - 4 -0.5893 - 5 -0.5015 - 6 0.2088 - 7 0.3041 - 8 0.9888 - 9 1.1316 - 10 1.1655 - 11 1.2052 - 12 1.3759 - 13 1.4689 - 14 1.9968 - 15 2.0400 + 1 -20.5644 + 2 -1.3512 + 3 -0.6914 + 4 -0.5893 + 5 -0.5015 + 6 0.2088 + 7 0.3041 + 8 0.9888 + 9 1.1316 + 10 1.1655 + 11 1.2052 + 12 1.3759 + 13 1.4689 + 14 1.9968 + 15 2.0400 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.351240D+00 - MO Center= -1.3D-02, 1.9D-14, -7.1D-02, r^2= 5.0D-01 + MO Center= -1.3D-02, -4.0D-15, -7.1D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473829 1 O s 6 0.433500 1 O s 1 -0.208497 1 O s Vector 3 Occ=2.000000D+00 E=-6.913588D-01 - MO Center= 1.2D-02, -4.1D-14, -1.1D-01, r^2= 7.6D-01 + MO Center= 1.2D-02, 3.9D-15, -1.1D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.512343 1 O px 7 0.312450 1 O px 16 -0.233086 2 H s 18 0.220955 3 H s Vector 4 Occ=2.000000D+00 E=-5.892926D-01 - MO Center= 8.3D-03, 1.9D-14, 1.7D-01, r^2= 7.0D-01 + MO Center= 8.3D-03, 3.7D-14, 1.7D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.544492 1 O pz 9 0.386208 1 O pz @@ -115375,13 +116255,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.157181 3 H s Vector 5 Occ=2.000000D+00 E=-5.014750D-01 - MO Center= -2.3D-03, -8.7D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -2.3D-03, 7.1D-15, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640693 1 O py 8 0.510205 1 O py Vector 6 Occ=0.000000D+00 E= 2.087565D-01 - MO Center= 8.0D-02, 3.6D-14, -7.3D-01, r^2= 2.4D+00 + MO Center= 8.0D-02, -6.8D-14, -7.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.392199 1 O s 19 -1.068012 3 H s @@ -115389,14 +116269,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.227115 1 O pz Vector 7 Occ=0.000000D+00 E= 3.041331D-01 - MO Center= -8.7D-02, 3.9D-15, -6.6D-01, r^2= 2.6D+00 + MO Center= -8.7D-02, 3.4D-15, -6.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.495881 2 H s 19 -1.355229 3 H s 7 0.811713 1 O px 3 0.331126 1 O px Vector 8 Occ=0.000000D+00 E= 9.887990D-01 - MO Center= 1.0D-01, 1.5D-15, -1.0D-01, r^2= 1.5D+00 + MO Center= 1.0D-01, 6.9D-16, -1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.882978 3 H s 16 -0.771752 2 H s @@ -115404,7 +116284,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.445313 2 H s 12 -0.316147 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.131643D+00 - MO Center= 2.7D-02, 1.6D-13, 5.1D-01, r^2= 1.3D+00 + MO Center= 2.7D-02, -1.2D-13, 5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.879443 1 O s 2 -0.990479 1 O s @@ -115414,13 +116294,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.306466 2 H s 10 -0.294417 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165458D+00 - MO Center= -1.5D-03, -1.8D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.5D-03, 1.8D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036586 1 O py 4 -0.962025 1 O py Vector 11 Occ=0.000000D+00 E= 1.205231D+00 - MO Center= -2.9D-02, 7.0D-14, -3.5D-01, r^2= 1.1D+00 + MO Center= -2.9D-02, -1.8D-14, -3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.809400 2 H s 18 0.696033 3 H s @@ -115430,7 +116310,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.231849 1 O dyy 7 0.162199 1 O px Vector 12 Occ=0.000000D+00 E= 1.375851D+00 - MO Center= -6.5D-02, 2.0D-15, 3.8D-02, r^2= 1.4D+00 + MO Center= -6.5D-02, 1.4D-15, 3.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.484509 1 O px 3 -1.030747 1 O px @@ -115438,7 +116318,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.176587 2 H s 6 -0.163469 1 O s Vector 13 Occ=0.000000D+00 E= 1.468856D+00 - MO Center= -2.0D-03, -4.3D-14, -3.4D-01, r^2= 1.3D+00 + MO Center= -2.0D-03, -1.3D-14, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.440718 1 O s 2 -1.317433 1 O s @@ -115448,14 +116328,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.465329 2 H s 15 -0.431503 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.996840D+00 - MO Center= -1.1D-03, 5.5D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -1.1D-03, 1.2D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.963592 1 O dzz 10 -0.723722 1 O dxx 13 -0.195286 1 O dyy 6 -0.170466 1 O s Vector 15 Occ=0.000000D+00 E= 2.039961D+00 - MO Center= 1.7D-03, 3.7D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.7D-03, -5.0D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.720967 1 O dxy 14 0.195414 1 O dyz @@ -115463,13 +116343,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.612601112474 0.000000000000 0.109497067925 - 0.000000000000 6.234046798518 0.000000000000 - 0.109497067925 0.000000000000 3.621445686044 + 2.612601112748 0.000000000000 0.109497068186 + 0.000000000000 6.234046798952 0.000000000000 + 0.109497068186 0.000000000000 3.621445686204 Mulliken analysis of the total density -------------------------------------- @@ -115485,17 +116365,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.008620 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.931092 0.000000 -0.109536 2 2 0 0 -3.370619 0.000000 3.593254 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 -0.033918 0.000000 -0.103067 2 0 2 0 -5.370146 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.248399 0.000000 2.336464 NWChem Property Module @@ -115508,21 +116388,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9311314876 A.U. + Dipole moment 0.9311314877 A.U. DMX 0.0086195499 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9310915909 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9311314876 A.U. + Total dipole 0.9311314877 A.U. - Dipole moment 2.3667180588 Debye(s) + Dipole moment 2.3667180589 Debye(s) DMX 0.0219088762 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.3666166507 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3667180588 DEBYE(S) + Total dipole 2.3667180589 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -115540,8 +116420,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -115555,7 +116435,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 65.4s + Forming initial guess at 126.2s Loading old vectors from job with title : @@ -115563,7 +116443,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 65.4s + Starting SCF solution at 126.2s @@ -115578,75 +116458,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0092866727 8.15D-02 3.91D-02 61.4 - 2 -76.0097762281 4.96D-03 2.55D-03 61.4 - 3 -76.0097792307 1.99D-05 7.94D-06 61.4 - 4 -76.0097792308 6.49D-08 4.21D-08 61.5 + 1 -76.0092866727 8.15D-02 3.91D-02 124.9 + 2 -76.0097762281 4.96D-03 2.55D-03 124.9 + 3 -76.0097792307 1.99D-05 7.94D-06 125.0 + 4 -76.0097792308 6.49D-08 4.21D-08 125.1 Final RHF results ------------------ - Total SCF energy = -76.009779230762 - One-electron energy = -123.199974407238 - Two-electron energy = 37.907893092932 - Nuclear repulsion energy = 9.282302083544 + Total SCF energy = -76.009779230756 + One-electron energy = -123.199974407030 + Two-electron energy = 37.907893092834 + Nuclear repulsion energy = 9.282302083440 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5600 - 2 -1.3484 - 3 -0.7073 - 4 -0.5771 - 5 -0.4994 - 6 0.2118 - 7 0.3063 - 8 1.0151 - 9 1.1342 - 10 1.1671 - 11 1.1908 - 12 1.3828 - 13 1.4431 - 14 2.0115 - 15 2.0335 + 1 -20.5600 + 2 -1.3484 + 3 -0.7073 + 4 -0.5771 + 5 -0.4994 + 6 0.2118 + 7 0.3063 + 8 1.0151 + 9 1.1342 + 10 1.1671 + 11 1.1908 + 12 1.3828 + 13 1.4431 + 14 2.0115 + 15 2.0335 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.348392D+00 - MO Center= -1.4D-02, 1.9D-14, -6.3D-02, r^2= 5.0D-01 + MO Center= -1.4D-02, -2.8D-15, -6.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475161 1 O s 6 0.434160 1 O s 1 -0.209182 1 O s Vector 3 Occ=2.000000D+00 E=-7.072736D-01 - MO Center= 1.4D-02, -4.0D-14, -1.0D-01, r^2= 7.6D-01 + MO Center= 1.4D-02, 3.9D-15, -1.0D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.509896 1 O px 7 0.306309 1 O px 16 -0.235296 2 H s 18 0.226156 3 H s Vector 4 Occ=2.000000D+00 E=-5.770540D-01 - MO Center= 7.1D-03, 1.8D-14, 1.8D-01, r^2= 6.9D-01 + MO Center= 7.1D-03, 3.5D-14, 1.8D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.553366 1 O pz 9 0.398564 1 O pz 6 0.331340 1 O s 2 0.168251 1 O s Vector 5 Occ=2.000000D+00 E=-4.994139D-01 - MO Center= -2.3D-03, -8.5D-14, 9.7D-02, r^2= 6.0D-01 + MO Center= -2.3D-03, 7.0D-15, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639767 1 O py 8 0.511263 1 O py Vector 6 Occ=0.000000D+00 E= 2.117551D-01 - MO Center= 8.4D-02, 3.6D-14, -6.7D-01, r^2= 2.5D+00 + MO Center= 8.4D-02, -6.8D-14, -6.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.423950 1 O s 19 -1.083438 3 H s @@ -115654,7 +116534,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.216681 1 O pz Vector 7 Occ=0.000000D+00 E= 3.062644D-01 - MO Center= -9.2D-02, 4.0D-15, -6.3D-01, r^2= 2.7D+00 + MO Center= -9.2D-02, 3.6D-15, -6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.488638 2 H s 19 -1.346213 3 H s @@ -115669,7 +116549,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.370326 2 H s 12 -0.331684 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.134248D+00 - MO Center= 3.6D-02, 1.3D-13, 4.0D-01, r^2= 1.4D+00 + MO Center= 3.6D-02, -1.2D-13, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.724413 1 O s 2 -0.940451 1 O s @@ -115679,13 +116559,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.369474 2 H s 15 -0.332025 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.167137D+00 - MO Center= -1.5D-03, -2.1D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.5D-03, 2.2D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036130 1 O py 4 -0.962639 1 O py Vector 11 Occ=0.000000D+00 E= 1.190768D+00 - MO Center= -6.0D-02, 1.4D-13, -2.3D-01, r^2= 1.1D+00 + MO Center= -6.0D-02, -5.9D-14, -2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.817790 2 H s 5 0.682314 1 O pz @@ -115695,7 +116575,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.154484 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.382798D+00 - MO Center= -5.0D-02, 2.1D-15, 3.9D-02, r^2= 1.4D+00 + MO Center= -5.0D-02, 1.1D-15, 3.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.516168 1 O px 3 -1.036618 1 O px @@ -115703,7 +116583,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.172834 2 H s Vector 13 Occ=0.000000D+00 E= 1.443066D+00 - MO Center= -1.6D-02, -5.5D-14, -3.8D-01, r^2= 1.3D+00 + MO Center= -1.6D-02, -2.4D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.587431 1 O s 2 -1.405873 1 O s @@ -115713,14 +116593,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.366708 3 H s 16 -0.352501 2 H s Vector 14 Occ=0.000000D+00 E= 2.011509D+00 - MO Center= -9.4D-04, 1.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.4D-04, 2.0D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001506 1 O dzz 10 -0.616059 1 O dxx 13 -0.325875 1 O dyy 6 -0.224578 1 O s Vector 15 Occ=0.000000D+00 E= 2.033475D+00 - MO Center= 4.4D-04, 3.6D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 4.4D-04, -4.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.728531 1 O dxy @@ -115728,13 +116608,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.266389132924 0.000000000000 0.107535456018 - 0.000000000000 6.199818962291 0.000000000000 - 0.107535456018 0.000000000000 3.933429829367 + 2.266389133201 0.000000000000 0.107535456273 + 0.000000000000 6.199818962446 0.000000000000 + 0.107535456273 0.000000000000 3.933429829245 Mulliken analysis of the total density -------------------------------------- @@ -115750,17 +116630,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.010205 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.887509 0.000000 -0.036512 2 2 0 0 -3.158109 0.000000 3.902815 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.034972 0.000000 -0.101345 2 0 2 0 -5.360122 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.391296 0.000000 2.025946 NWChem Property Module @@ -115773,19 +116653,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8875671907 A.U. DMX 0.0102045536 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8875085268 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8875671907 A.U. Dipole moment 2.2559878240 Debye(s) DMX 0.0259375841 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2558387140 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2558387141 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2559878240 DEBYE(S) @@ -115805,8 +116685,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -115820,7 +116700,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 65.5s + Forming initial guess at 126.5s Loading old vectors from job with title : @@ -115828,7 +116708,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 65.5s + Starting SCF solution at 126.5s @@ -115843,75 +116723,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0093216756 8.00D-02 3.35D-02 61.5 - 2 -76.0097652298 4.44D-03 2.32D-03 61.5 - 3 -76.0097676041 1.65D-05 6.02D-06 61.6 - 4 -76.0097676041 5.47D-08 3.60D-08 61.6 + 1 -76.0093216756 8.00D-02 3.35D-02 125.1 + 2 -76.0097652298 4.44D-03 2.32D-03 125.2 + 3 -76.0097676041 1.65D-05 6.02D-06 125.3 + 4 -76.0097676041 5.47D-08 3.60D-08 125.4 Final RHF results ------------------ - Total SCF energy = -76.009767604085 - One-electron energy = -123.243963765805 - Two-electron energy = 37.940021754044 - Nuclear repulsion energy = 9.294174407676 + Total SCF energy = -76.009767604080 + One-electron energy = -123.243963766018 + Two-electron energy = 37.940021754146 + Nuclear repulsion energy = 9.294174407792 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5558 - 2 -1.3442 - 3 -0.7208 - 4 -0.5643 - 5 -0.4970 - 6 0.2134 - 7 0.3074 - 8 1.0462 - 9 1.1289 - 10 1.1689 - 11 1.1704 - 12 1.3889 - 13 1.4212 - 14 2.0276 - 15 2.0300 + 1 -20.5558 + 2 -1.3442 + 3 -0.7208 + 4 -0.5643 + 5 -0.4970 + 6 0.2134 + 7 0.3074 + 8 1.0462 + 9 1.1289 + 10 1.1689 + 11 1.1704 + 12 1.3889 + 13 1.4212 + 14 2.0276 + 15 2.0300 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.344188D+00 - MO Center= -1.4D-02, 1.8D-14, -5.4D-02, r^2= 5.0D-01 + MO Center= -1.4D-02, -1.3D-15, -5.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476247 1 O s 6 0.436096 1 O s 1 -0.209864 1 O s Vector 3 Occ=2.000000D+00 E=-7.207644D-01 - MO Center= 1.5D-02, -4.0D-14, -9.6D-02, r^2= 7.6D-01 + MO Center= 1.5D-02, 3.9D-15, -9.6D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507584 1 O px 7 0.301106 1 O px 16 -0.237394 2 H s 18 0.230107 3 H s Vector 4 Occ=2.000000D+00 E=-5.642531D-01 - MO Center= 6.3D-03, 1.9D-14, 1.8D-01, r^2= 6.8D-01 + MO Center= 6.3D-03, 3.2D-14, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.561441 1 O pz 9 0.410924 1 O pz 6 0.318262 1 O s 2 0.158616 1 O s Vector 5 Occ=2.000000D+00 E=-4.969854D-01 - MO Center= -2.4D-03, -8.6D-14, 9.3D-02, r^2= 6.0D-01 + MO Center= -2.4D-03, 6.5D-15, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638820 1 O py 8 0.512350 1 O py Vector 6 Occ=0.000000D+00 E= 2.133516D-01 - MO Center= 9.0D-02, 3.5D-14, -6.2D-01, r^2= 2.6D+00 + MO Center= 9.0D-02, -6.7D-14, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.446600 1 O s 19 -1.094094 3 H s @@ -115919,14 +116799,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.207178 1 O pz Vector 7 Occ=0.000000D+00 E= 3.073781D-01 - MO Center= -9.7D-02, 4.2D-15, -6.0D-01, r^2= 2.8D+00 + MO Center= -9.7D-02, 3.8D-15, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.480903 2 H s 19 -1.336160 3 H s 7 0.848247 1 O px 3 0.322880 1 O px Vector 8 Occ=0.000000D+00 E= 1.046204D+00 - MO Center= 1.7D-01, 6.0D-16, -2.2D-02, r^2= 1.4D+00 + MO Center= 1.7D-01, 2.8D-15, -2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.962084 3 H s 7 -0.708569 1 O px @@ -115934,7 +116814,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.351996 1 O dxz 17 0.289633 2 H s Vector 9 Occ=0.000000D+00 E= 1.128887D+00 - MO Center= 2.0D-02, 4.5D-14, 4.3D-02, r^2= 1.5D+00 + MO Center= 2.0D-02, -3.5D-14, 4.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.305070 1 O s 2 -0.799012 1 O s @@ -115944,13 +116824,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.346193 1 O pz 15 -0.284996 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.168943D+00 - MO Center= -1.4D-03, -1.3D-12, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.4D-03, 5.5D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035657 1 O py 4 -0.963267 1 O py Vector 11 Occ=0.000000D+00 E= 1.170355D+00 - MO Center= -1.0D-01, 1.4D-12, 1.5D-01, r^2= 1.1D+00 + MO Center= -1.0D-01, -4.7D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.848293 1 O s 5 -0.790680 1 O pz @@ -115960,7 +116840,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.226650 2 H s 7 -0.152878 1 O px Vector 12 Occ=0.000000D+00 E= 1.388934D+00 - MO Center= 4.2D-03, 1.6D-15, 4.6D-02, r^2= 1.4D+00 + MO Center= 4.2D-03, 1.4D-15, 4.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.550188 1 O px 3 -1.039297 1 O px @@ -115968,7 +116848,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.164376 1 O s 16 -0.162103 2 H s Vector 13 Occ=0.000000D+00 E= 1.421248D+00 - MO Center= -6.3D-02, -6.4D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= -6.3D-02, -3.3D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.674752 1 O s 2 -1.476224 1 O s @@ -115978,13 +116858,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.328152 1 O dyy 18 -0.256963 3 H s Vector 14 Occ=0.000000D+00 E= 2.027648D+00 - MO Center= -7.6D-05, 3.5D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -7.6D-05, -4.8D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730468 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.030001D+00 - MO Center= -8.9D-04, 1.8D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -8.9D-04, 2.5D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.016026 1 O dzz 10 -0.513972 1 O dxx @@ -115997,9 +116877,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.944782288818 0.000000000000 0.105573843975 - 0.000000000000 6.203089987296 0.000000000000 - 0.105573843975 0.000000000000 4.258307698478 + 1.944782288567 0.000000000000 0.105573844220 + 0.000000000000 6.203089987184 0.000000000000 + 0.105573844220 0.000000000000 4.258307698617 Mulliken analysis of the total density -------------------------------------- @@ -116015,17 +116895,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.011909 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.842097 0.000000 0.036512 2 2 0 0 -2.945339 0.000000 4.225171 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.036132 0.000000 -0.099623 2 0 2 0 -5.355436 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.530043 0.000000 1.738488 NWChem Property Module @@ -116040,19 +116920,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8421816201 A.U. + Dipole moment 0.8421816200 A.U. DMX 0.0119086181 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8420974207 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8421816201 A.U. + Total dipole 0.8421816200 A.U. - Dipole moment 2.1406283382 Debye(s) - DMX 0.0302689167 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1404143232 DMZEFC 0.0000000000 + Dipole moment 2.1406283381 Debye(s) + DMX 0.0302689168 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1404143231 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1406283382 DEBYE(S) + Total dipole 2.1406283381 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -116070,8 +116950,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -116085,7 +116965,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 65.7s + Forming initial guess at 126.8s Loading old vectors from job with title : @@ -116093,7 +116973,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 65.7s + Starting SCF solution at 126.8s @@ -116108,75 +116988,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0070830271 8.04D-02 3.57D-02 61.7 - 2 -76.0075108387 2.59D-03 1.59D-03 61.7 - 3 -76.0075118276 2.06D-06 1.22D-06 61.7 - 4 -76.0075118276 4.01D-08 1.49D-08 61.8 + 1 -76.0070830271 8.04D-02 3.57D-02 125.4 + 2 -76.0075108387 2.59D-03 1.59D-03 125.4 + 3 -76.0075118276 2.06D-06 1.22D-06 125.6 + 4 -76.0075118276 4.01D-08 1.49D-08 125.6 Final RHF results ------------------ - Total SCF energy = -76.007511827570 - One-electron energy = -123.238912165558 - Two-electron energy = 37.952431467461 - Nuclear repulsion energy = 9.278968870528 + Total SCF energy = -76.007511827564 + One-electron energy = -123.238912166104 + Two-electron energy = 37.952431467702 + Nuclear repulsion energy = 9.278968870838 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5518 - 2 -1.3386 - 3 -0.7314 - 4 -0.5511 - 5 -0.4941 - 6 0.2134 - 7 0.3076 - 8 1.0761 - 9 1.1068 - 10 1.1628 - 11 1.1709 - 12 1.3939 - 13 1.4056 - 14 2.0228 - 15 2.0490 + 1 -20.5518 + 2 -1.3386 + 3 -0.7314 + 4 -0.5511 + 5 -0.4941 + 6 0.2134 + 7 0.3076 + 8 1.0761 + 9 1.1068 + 10 1.1628 + 11 1.1709 + 12 1.3939 + 13 1.4056 + 14 2.0228 + 15 2.0490 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.338638D+00 - MO Center= -1.5D-02, 1.8D-14, -4.5D-02, r^2= 5.1D-01 + MO Center= -1.5D-02, 1.6D-16, -4.5D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477068 1 O s 6 0.439124 1 O s 1 -0.210516 1 O s Vector 3 Occ=2.000000D+00 E=-7.313827D-01 - MO Center= 1.6D-02, -3.9D-14, -8.8D-02, r^2= 7.7D-01 + MO Center= 1.6D-02, 3.8D-15, -8.8D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.505265 1 O px 7 0.297004 1 O px 16 -0.239169 2 H s 18 0.233117 3 H s Vector 4 Occ=2.000000D+00 E=-5.510724D-01 - MO Center= 5.7D-03, 1.8D-14, 1.8D-01, r^2= 6.8D-01 + MO Center= 5.7D-03, 2.9D-14, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.568912 1 O pz 9 0.423400 1 O pz 6 0.303898 1 O s Vector 5 Occ=2.000000D+00 E=-4.941448D-01 - MO Center= -2.4D-03, -8.3D-14, 8.9D-02, r^2= 6.0D-01 + MO Center= -2.4D-03, 4.8D-15, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637829 1 O py 8 0.513489 1 O py Vector 6 Occ=0.000000D+00 E= 2.134113D-01 - MO Center= 9.6D-02, 3.5D-14, -5.5D-01, r^2= 2.7D+00 + MO Center= 9.6D-02, -6.5D-14, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.459926 1 O s 19 -1.099469 3 H s @@ -116184,14 +117064,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.198262 1 O pz Vector 7 Occ=0.000000D+00 E= 3.076089D-01 - MO Center= -1.0D-01, 4.4D-15, -5.7D-01, r^2= 2.9D+00 + MO Center= -1.0D-01, 4.0D-15, -5.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.472201 2 H s 19 -1.324819 3 H s 7 0.864425 1 O px 3 0.319059 1 O px Vector 8 Occ=0.000000D+00 E= 1.076089D+00 - MO Center= 4.4D-01, -1.0D-14, -1.2D-01, r^2= 1.2D+00 + MO Center= 4.4D-01, 2.3D-14, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.181923 3 H s 19 -0.628077 3 H s @@ -116200,7 +117080,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.205779 1 O s 9 0.174249 1 O pz Vector 9 Occ=0.000000D+00 E= 1.106830D+00 - MO Center= -2.7D-01, -1.9D-14, -1.9D-01, r^2= 1.3D+00 + MO Center= -2.7D-01, 3.9D-14, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.148652 2 H s 17 -0.528146 2 H s @@ -116210,7 +117090,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.234008 1 O dyy 12 0.200687 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.162776D+00 - MO Center= -8.6D-02, 4.2D-14, 5.0D-01, r^2= 9.6D-01 + MO Center= -8.6D-02, -3.4D-13, 5.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.354575 1 O s 5 -0.852308 1 O pz @@ -116220,13 +117100,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.151250 3 H s Vector 11 Occ=0.000000D+00 E= 1.170916D+00 - MO Center= -1.4D-03, 5.6D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.4D-03, 3.3D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035154 1 O py 4 -0.963924 1 O py Vector 12 Occ=0.000000D+00 E= 1.393895D+00 - MO Center= 2.2D-01, -6.3D-15, 2.0D-02, r^2= 1.3D+00 + MO Center= 2.2D-01, -2.2D-15, 2.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.515799 1 O px 6 1.112047 1 O s @@ -116236,7 +117116,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.158834 1 O pz Vector 13 Occ=0.000000D+00 E= 1.405597D+00 - MO Center= -2.7D-01, -6.4D-14, -3.6D-01, r^2= 1.4D+00 + MO Center= -2.7D-01, -3.6D-14, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.546966 1 O s 2 -1.456421 1 O s @@ -116246,13 +117126,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.394786 1 O dzz 13 -0.367101 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.022783D+00 - MO Center= -3.6D-04, 3.5D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -3.6D-04, -4.9D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731236 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.048954D+00 - MO Center= -9.2D-04, 2.5D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -9.2D-04, 2.8D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013709 1 O dzz 13 -0.538044 1 O dyy @@ -116265,9 +117145,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.647780580158 0.000000000000 0.103612231795 - 0.000000000000 6.243859873534 0.000000000000 - 0.103612231795 0.000000000000 4.596079293375 + 1.647780579946 0.000000000000 0.103612232033 + 0.000000000000 6.243859873153 0.000000000000 + 0.103612232033 0.000000000000 4.596079293207 Mulliken analysis of the total density -------------------------------------- @@ -116286,14 +117166,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.013735 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.794635 0.000000 0.109536 2 2 0 0 -2.731232 0.000000 4.560320 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.037390 0.000000 -0.097901 2 0 2 0 -5.356354 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.664336 0.000000 1.474088 NWChem Property Module @@ -116310,17 +117190,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7947534049 A.U. DMX 0.0137346918 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7946347166 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7947534049 A.U. - Dipole moment 2.0200769286 Debye(s) + Dipole moment 2.0200769285 Debye(s) DMX 0.0349103683 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0197752508 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0197752507 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0200769286 DEBYE(S) + Total dipole 2.0200769285 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -116338,8 +117218,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -116353,7 +117233,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 65.8s + Forming initial guess at 127.2s Loading old vectors from job with title : @@ -116361,7 +117241,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 65.8s + Starting SCF solution at 127.2s @@ -116376,75 +117256,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0027856457 8.21D-02 3.61D-02 61.8 - 2 -76.0032213452 4.52D-03 1.88D-03 61.8 - 3 -76.0032235137 1.73D-05 6.86D-06 61.9 - 4 -76.0032235137 4.15D-08 2.30D-08 61.9 + 1 -76.0027856457 8.21D-02 3.61D-02 125.7 + 2 -76.0032213452 4.52D-03 1.88D-03 125.7 + 3 -76.0032235137 1.73D-05 6.86D-06 125.8 + 4 -76.0032235137 4.15D-08 2.30D-08 125.9 Final RHF results ------------------ - Total SCF energy = -76.003223513688 - One-electron energy = -123.185585234416 - Two-electron energy = 37.945723803808 - Nuclear repulsion energy = 9.236637916920 + Total SCF energy = -76.003223513685 + One-electron energy = -123.185585235317 + Two-electron energy = 37.945723804196 + Nuclear repulsion energy = 9.236637917436 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5480 - 2 -1.3318 - 3 -0.7388 - 4 -0.5377 - 5 -0.4908 - 6 0.2118 - 7 0.3071 - 8 1.0528 - 9 1.1275 - 10 1.1650 - 11 1.1731 - 12 1.3897 - 13 1.4032 - 14 2.0191 - 15 2.0665 + 1 -20.5480 + 2 -1.3318 + 3 -0.7388 + 4 -0.5377 + 5 -0.4908 + 6 0.2118 + 7 0.3071 + 8 1.0528 + 9 1.1275 + 10 1.1650 + 11 1.1731 + 12 1.3897 + 13 1.4032 + 14 2.0191 + 15 2.0665 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.331765D+00 - MO Center= -1.6D-02, 1.8D-14, -3.6D-02, r^2= 5.1D-01 + MO Center= -1.6D-02, 1.8D-15, -3.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477623 1 O s 6 0.442989 1 O s 1 -0.211113 1 O s Vector 3 Occ=2.000000D+00 E=-7.387902D-01 - MO Center= 1.7D-02, -3.9D-14, -8.0D-02, r^2= 7.7D-01 + MO Center= 1.7D-02, 3.8D-15, -8.0D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502788 1 O px 7 0.294185 1 O px 16 -0.240495 2 H s 18 0.235305 3 H s Vector 4 Occ=2.000000D+00 E=-5.377129D-01 - MO Center= 5.2D-03, 1.6D-14, 1.7D-01, r^2= 6.7D-01 + MO Center= 5.2D-03, 2.7D-14, 1.7D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575909 1 O pz 9 0.435996 1 O pz 6 0.288053 1 O s Vector 5 Occ=2.000000D+00 E=-4.908434D-01 - MO Center= -2.5D-03, -7.9D-14, 8.5D-02, r^2= 6.1D-01 + MO Center= -2.5D-03, 2.5D-15, 8.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636776 1 O py 8 0.514698 1 O py Vector 6 Occ=0.000000D+00 E= 2.117868D-01 - MO Center= 1.0D-01, 3.4D-14, -4.9D-01, r^2= 2.8D+00 + MO Center= 1.0D-01, -6.4D-14, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.463957 1 O s 19 -1.099088 3 H s @@ -116452,14 +117332,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.189533 1 O pz Vector 7 Occ=0.000000D+00 E= 3.071113D-01 - MO Center= -1.1D-01, 4.5D-15, -5.3D-01, r^2= 2.9D+00 + MO Center= -1.1D-01, 4.1D-15, -5.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.462031 2 H s 19 -1.312163 3 H s 7 0.879196 1 O px 3 0.315796 1 O px Vector 8 Occ=0.000000D+00 E= 1.052792D+00 - MO Center= 2.4D-01, -3.7D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= 2.4D-01, 7.0D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.022680 3 H s 16 0.671830 2 H s @@ -116468,7 +117348,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.173970 1 O dyy 10 0.172636 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.127524D+00 - MO Center= -7.3D-02, 3.6D-15, 4.5D-02, r^2= 1.3D+00 + MO Center= -7.3D-02, 2.9D-15, 4.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.003092 2 H s 7 0.729804 1 O px @@ -116477,7 +117357,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.243988 1 O pz 3 0.163290 1 O px Vector 10 Occ=0.000000D+00 E= 1.165007D+00 - MO Center= -8.7D-02, 7.4D-14, 5.4D-01, r^2= 9.7D-01 + MO Center= -8.7D-02, -5.1D-13, 5.4D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.385996 1 O s 5 -0.850107 1 O pz @@ -116486,13 +117366,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.239794 1 O dzz 13 -0.208628 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.173108D+00 - MO Center= -1.4D-03, 3.1D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.4D-03, 5.0D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034613 1 O py 4 -0.964623 1 O py Vector 12 Occ=0.000000D+00 E= 1.389662D+00 - MO Center= 2.7D-01, -7.0D-14, -3.3D-01, r^2= 1.5D+00 + MO Center= 2.7D-01, -4.2D-14, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.481983 1 O s 2 -1.452728 1 O s @@ -116502,7 +117382,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.398502 1 O dzz 13 -0.387677 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.403187D+00 - MO Center= -3.2D-01, -5.7D-15, 2.9D-02, r^2= 1.3D+00 + MO Center= -3.2D-01, -4.6D-15, 2.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.565869 1 O px 6 -1.329977 1 O s @@ -116512,7 +117392,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.164120 1 O pz 13 0.156509 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.019145D+00 - MO Center= -5.5D-04, 3.4D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -5.5D-04, -4.9D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731611 1 O dxy @@ -116531,9 +117411,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.375384006943 0.000000000000 0.101650619479 - 0.000000000000 6.322128621003 0.000000000000 - 0.101650619479 0.000000000000 4.946744614060 + 1.375384006767 0.000000000000 0.101650619711 + 0.000000000000 6.322128620329 0.000000000000 + 0.101650619711 0.000000000000 4.946744613562 Mulliken analysis of the total density -------------------------------------- @@ -116549,17 +117429,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.015689 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.744768 0.000000 0.182560 2 2 0 0 -2.514212 0.000000 4.908263 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.038735 0.000000 -0.096179 2 0 2 0 -5.362974 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.793810 0.000000 1.232747 NWChem Property Module @@ -116575,15 +117455,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.7449335534 A.U. - DMX 0.0156892791 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7447683167 DMZEFC 0.0000000000 + DMX 0.0156892792 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7447683166 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7449335534 A.U. Dipole moment 1.8934465399 Debye(s) - DMX 0.0398784713 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX 0.0398784714 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.8930265468 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.8934465399 DEBYE(S) @@ -116604,8 +117484,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -116619,7 +117499,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 66.0s + Forming initial guess at 127.5s Loading old vectors from job with title : @@ -116627,7 +117507,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 66.0s + Starting SCF solution at 127.5s @@ -116642,75 +117522,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9966327409 8.46D-02 4.11D-02 61.9 - 2 -75.9970977120 6.11D-03 3.17D-03 62.0 - 3 -75.9971022576 2.19D-05 8.23D-06 62.0 - 4 -75.9971022577 4.71D-08 2.14D-08 62.0 + 1 -75.9966327409 8.46D-02 4.11D-02 125.9 + 2 -75.9970977120 6.11D-03 3.17D-03 126.0 + 3 -75.9971022576 2.19D-05 8.23D-06 126.1 + 4 -75.9971022577 4.71D-08 2.14D-08 126.2 Final RHF results ------------------ - Total SCF energy = -75.997102257651 - One-electron energy = -123.086051833534 - Two-electron energy = 37.921016968954 - Nuclear repulsion energy = 9.167932606930 + Total SCF energy = -75.997102257653 + One-electron energy = -123.086051834805 + Two-electron energy = 37.921016969494 + Nuclear repulsion energy = 9.167932607659 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5442 - 2 -1.3236 - 3 -0.7428 - 4 -0.5244 - 5 -0.4870 - 6 0.2083 - 7 0.3060 - 8 1.0104 - 9 1.1633 - 10 1.1726 - 11 1.1756 - 12 1.3789 - 13 1.4111 - 14 2.0170 - 15 2.0818 + 1 -20.5442 + 2 -1.3236 + 3 -0.7428 + 4 -0.5244 + 5 -0.4870 + 6 0.2083 + 7 0.3060 + 8 1.0104 + 9 1.1633 + 10 1.1726 + 11 1.1756 + 12 1.3789 + 13 1.4111 + 14 2.0170 + 15 2.0818 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.323612D+00 - MO Center= -1.6D-02, 1.8D-14, -2.6D-02, r^2= 5.2D-01 + MO Center= -1.6D-02, 3.8D-15, -2.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477921 1 O s 6 0.447429 1 O s 1 -0.211636 1 O s Vector 3 Occ=2.000000D+00 E=-7.427720D-01 - MO Center= 1.7D-02, -3.9D-14, -7.0D-02, r^2= 7.9D-01 + MO Center= 1.7D-02, 3.8D-15, -7.0D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500012 1 O px 7 0.292821 1 O px 16 -0.241282 2 H s 18 0.236709 3 H s Vector 4 Occ=2.000000D+00 E=-5.243844D-01 - MO Center= 4.6D-03, 1.3D-14, 1.7D-01, r^2= 6.7D-01 + MO Center= 4.6D-03, 2.3D-14, 1.7D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.582528 1 O pz 9 0.448628 1 O pz 6 0.270538 1 O s Vector 5 Occ=2.000000D+00 E=-4.870335D-01 - MO Center= -2.5D-03, -7.5D-14, 8.2D-02, r^2= 6.1D-01 + MO Center= -2.5D-03, 1.9D-16, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635645 1 O py 8 0.515989 1 O py Vector 6 Occ=0.000000D+00 E= 2.083387D-01 - MO Center= 1.1D-01, 3.2D-14, -4.3D-01, r^2= 2.8D+00 + MO Center= 1.1D-01, -6.1D-14, -4.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.458919 1 O s 19 -1.092588 3 H s @@ -116718,14 +117598,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.180536 1 O pz Vector 7 Occ=0.000000D+00 E= 3.060395D-01 - MO Center= -1.2D-01, 4.6D-15, -4.8D-01, r^2= 3.0D+00 + MO Center= -1.2D-01, 4.2D-15, -4.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.449849 2 H s 19 -1.298287 3 H s 7 0.892395 1 O px 3 0.313300 1 O px Vector 8 Occ=0.000000D+00 E= 1.010412D+00 - MO Center= 1.5D-01, -3.7D-14, -3.7D-01, r^2= 1.2D+00 + MO Center= 1.5D-01, 7.2D-14, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.937544 3 H s 16 0.766581 2 H s @@ -116734,7 +117614,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.151075 1 O s Vector 9 Occ=0.000000D+00 E= 1.163338D+00 - MO Center= 1.8D-01, 7.5D-14, 2.4D-01, r^2= 1.2D+00 + MO Center= 1.8D-01, -7.9D-14, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.760412 1 O s 16 0.694623 2 H s @@ -116744,7 +117624,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.324603 1 O dxz 19 0.200409 3 H s Vector 10 Occ=0.000000D+00 E= 1.172631D+00 - MO Center= -2.4D-01, -2.3D-13, 3.1D-01, r^2= 1.1D+00 + MO Center= -2.4D-01, -1.1D-12, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.082923 1 O s 16 -0.666521 2 H s @@ -116754,13 +117634,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.301507 1 O dxz 10 -0.220074 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.175573D+00 - MO Center= -1.4D-03, 2.6D-13, 9.5D-02, r^2= 1.1D+00 + MO Center= -1.4D-03, 1.2D-12, 9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034026 1 O py 4 -0.965373 1 O py Vector 12 Occ=0.000000D+00 E= 1.378904D+00 - MO Center= 1.1D-01, -8.3D-14, -3.6D-01, r^2= 1.6D+00 + MO Center= 1.1D-01, -5.7D-14, -3.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.676591 1 O s 2 -1.556332 1 O s @@ -116770,7 +117650,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.436570 1 O dzz 7 0.245547 1 O px Vector 13 Occ=0.000000D+00 E= 1.411138D+00 - MO Center= -1.6D-01, 1.9D-15, 1.2D-01, r^2= 1.4D+00 + MO Center= -1.6D-01, 5.6D-16, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.722227 1 O px 17 1.051527 2 H s @@ -116778,13 +117658,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.595970 1 O s 2 0.249031 1 O s Vector 14 Occ=0.000000D+00 E= 2.016969D+00 - MO Center= -6.8D-04, 3.4D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= -6.8D-04, -5.2D-15, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731815 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.081800D+00 - MO Center= -1.1D-03, 3.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.1D-03, 2.9D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.980784 1 O dzz 13 -0.684377 1 O dyy @@ -116797,9 +117677,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.127592569173 0.000000000000 0.099689007026 - 0.000000000000 6.437896229706 0.000000000000 - 0.099689007026 0.000000000000 5.310303660532 + 1.127592569030 0.000000000000 0.099689007252 + 0.000000000000 6.437896228710 0.000000000000 + 0.099689007252 0.000000000000 5.310303659680 Mulliken analysis of the total density -------------------------------------- @@ -116815,17 +117695,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.017777 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.692064 0.000000 0.255584 2 2 0 0 -2.292364 0.000000 5.268999 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.040144 0.000000 -0.094457 2 0 2 0 -5.375224 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.917992 0.000000 1.014466 NWChem Property Module @@ -116841,16 +117721,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.6922927054 A.U. - DMX 0.0177768566 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6920644286 DMZEFC 0.0000000000 + DMX 0.0177768567 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6920644285 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6922927054 A.U. Dipole moment 1.7596458390 Debye(s) - DMX 0.0451846041 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7590656129 DMZEFC 0.0000000000 + DMX 0.0451846042 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.7590656128 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.7596458390 DEBYE(S) @@ -116870,8 +117750,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -116885,7 +117765,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 66.1s + Forming initial guess at 127.7s Loading old vectors from job with title : @@ -116893,7 +117773,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 66.1s + Starting SCF solution at 127.7s @@ -116908,75 +117788,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9888063347 8.75D-02 4.23D-02 62.1 - 2 -75.9893190144 7.10D-03 4.01D-03 62.1 - 3 -75.9893262690 2.65D-05 1.52D-05 62.1 - 4 -75.9893262691 8.51D-08 3.18D-08 62.2 + 1 -75.9888063348 8.75D-02 4.23D-02 126.2 + 2 -75.9893190144 7.10D-03 4.01D-03 126.3 + 3 -75.9893262690 2.65D-05 1.52D-05 126.4 + 4 -75.9893262691 8.51D-08 3.18D-08 126.4 Final RHF results ------------------ - Total SCF energy = -75.989326269077 - One-electron energy = -122.943498702409 - Two-electron energy = 37.879837168465 - Nuclear repulsion energy = 9.074335264867 + Total SCF energy = -75.989326269086 + One-electron energy = -122.943498704047 + Two-electron energy = 37.879837169152 + Nuclear repulsion energy = 9.074335265809 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5405 - 2 -1.3142 - 3 -0.7432 - 4 -0.5113 - 5 -0.4827 - 6 0.2030 - 7 0.3045 - 8 0.9699 - 9 1.1731 - 10 1.1784 - 11 1.2044 - 12 1.3680 - 13 1.4253 - 14 2.0164 - 15 2.0950 + 1 -20.5405 + 2 -1.3142 + 3 -0.7432 + 4 -0.5113 + 5 -0.4827 + 6 0.2030 + 7 0.3045 + 8 0.9699 + 9 1.1731 + 10 1.1784 + 11 1.2044 + 12 1.3680 + 13 1.4253 + 14 2.0164 + 15 2.0950 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.314234D+00 - MO Center= -1.6D-02, 1.8D-14, -1.6D-02, r^2= 5.2D-01 + MO Center= -1.6D-02, 5.8D-15, -1.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477975 1 O s 6 0.452231 1 O s 1 -0.212079 1 O s Vector 3 Occ=2.000000D+00 E=-7.432436D-01 - MO Center= 1.7D-02, -3.8D-14, -5.9D-02, r^2= 8.0D-01 + MO Center= 1.7D-02, 3.8D-15, -5.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496812 1 O px 7 0.293028 1 O px 16 -0.241467 2 H s 18 0.237353 3 H s Vector 4 Occ=2.000000D+00 E=-5.112953D-01 - MO Center= 4.0D-03, 1.0D-14, 1.6D-01, r^2= 6.7D-01 + MO Center= 4.0D-03, 2.0D-14, 1.6D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.588834 1 O pz 9 0.461138 1 O pz 6 0.251170 1 O s Vector 5 Occ=2.000000D+00 E=-4.826760D-01 - MO Center= -2.5D-03, -7.0D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -2.5D-03, -3.4D-15, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634430 1 O py 8 0.517367 1 O py Vector 6 Occ=0.000000D+00 E= 2.029653D-01 - MO Center= 1.1D-01, 3.1D-14, -3.7D-01, r^2= 2.8D+00 + MO Center= 1.1D-01, -5.8D-14, -3.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.445193 1 O s 19 -1.079850 3 H s @@ -116984,14 +117864,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.170788 1 O pz Vector 7 Occ=0.000000D+00 E= 3.045318D-01 - MO Center= -1.2D-01, 4.6D-15, -4.3D-01, r^2= 3.1D+00 + MO Center= -1.2D-01, 4.2D-15, -4.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.435111 2 H s 19 -1.283306 3 H s 7 0.903788 1 O px 3 0.311743 1 O px Vector 8 Occ=0.000000D+00 E= 9.699199D-01 - MO Center= 1.2D-01, -3.7D-14, -3.5D-01, r^2= 1.3D+00 + MO Center= 1.2D-01, 6.9D-14, -3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.899178 3 H s 16 0.784045 2 H s @@ -117000,7 +117880,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.166310 1 O s Vector 9 Occ=0.000000D+00 E= 1.173056D+00 - MO Center= 4.2D-02, 5.0D-14, 4.9D-01, r^2= 1.0D+00 + MO Center= 4.2D-02, -7.6D-13, 4.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.183439 1 O s 9 0.890193 1 O pz @@ -117009,13 +117889,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.201732 1 O dyy 17 -0.163248 2 H s Vector 10 Occ=0.000000D+00 E= 1.178366D+00 - MO Center= -1.4D-03, 4.8D-14, 9.0D-02, r^2= 1.1D+00 + MO Center= -1.4D-03, 7.6D-13, 9.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033390 1 O py 4 -0.966176 1 O py Vector 11 Occ=0.000000D+00 E= 1.204404D+00 - MO Center= -7.3D-02, 1.7D-14, 8.2D-03, r^2= 1.3D+00 + MO Center= -7.3D-02, 1.9D-14, 8.2D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.933099 2 H s 18 -0.810265 3 H s @@ -117024,7 +117904,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.364456 1 O px 6 -0.341704 1 O s Vector 12 Occ=0.000000D+00 E= 1.367960D+00 - MO Center= 3.3D-02, -9.1D-14, -3.3D-01, r^2= 1.6D+00 + MO Center= 3.3D-02, -6.9D-14, -3.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.698744 1 O s 2 -1.584806 1 O s @@ -117034,7 +117914,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.433960 1 O pz Vector 13 Occ=0.000000D+00 E= 1.425280D+00 - MO Center= -8.6D-02, 3.2D-15, 1.9D-01, r^2= 1.3D+00 + MO Center= -8.6D-02, 2.0D-15, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.823017 1 O px 3 -0.996916 1 O px @@ -117042,13 +117922,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.339725 1 O s 12 0.202609 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.016443D+00 - MO Center= -7.8D-04, 3.5D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= -7.8D-04, -4.8D-15, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731931 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.094996D+00 - MO Center= -1.2D-03, 3.6D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.2D-03, 2.9D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.959023 1 O dzz 13 -0.735269 1 O dyy @@ -117061,9 +117941,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.904406266849 0.000000000000 0.097727394437 - 0.000000000000 6.591162699640 0.000000000000 - 0.097727394437 0.000000000000 5.686756432792 + 0.904406266734 0.000000000000 0.097727394657 + 0.000000000000 6.591162698296 0.000000000000 + 0.097727394657 0.000000000000 5.686756431562 Mulliken analysis of the total density -------------------------------------- @@ -117079,17 +117959,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.019994 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.636057 0.000000 0.328608 2 2 0 0 -2.063650 0.000000 5.642529 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.041586 0.000000 -0.092735 2 0 2 0 -5.392852 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.036286 0.000000 0.819243 NWChem Property Module @@ -117106,17 +117986,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6363709712 A.U. DMX 0.0199939163 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6360568027 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6363709712 A.U. - Dipole moment 1.6175058944 Debye(s) - DMX 0.0508198502 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 1.6175058943 Debye(s) + DMX 0.0508198503 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.6167073517 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6175058944 DEBYE(S) + Total dipole 1.6175058943 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -117134,8 +118014,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -117149,7 +118029,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 66.3s + Forming initial guess at 128.0s Loading old vectors from job with title : @@ -117157,7 +118037,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 66.3s + Starting SCF solution at 128.0s @@ -117172,75 +118052,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9794673268 9.06D-02 4.29D-02 62.2 - 2 -75.9800418611 7.99D-03 4.41D-03 62.2 - 3 -75.9800524468 3.42D-05 1.91D-05 62.3 - 4 -75.9800524469 2.37D-08 9.02D-09 62.3 + 1 -75.9794673268 9.06D-02 4.29D-02 126.5 + 2 -75.9800418611 7.99D-03 4.41D-03 126.5 + 3 -75.9800524468 3.42D-05 1.91D-05 126.6 + 4 -75.9800524469 2.37D-08 9.02D-09 126.7 Final RHF results ------------------ - Total SCF energy = -75.980052446867 - One-electron energy = -122.761967047235 - Two-electron energy = 37.823972142455 - Nuclear repulsion energy = 8.957942457913 + Total SCF energy = -75.980052446872 + One-electron energy = -122.761967048896 + Two-electron energy = 37.823972143178 + Nuclear repulsion energy = 8.957942458845 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5367 - 2 -1.3037 - 3 -0.7402 - 4 -0.4986 - 5 -0.4777 - 6 0.1956 - 7 0.3027 - 8 0.9340 - 9 1.1785 - 10 1.1815 - 11 1.2314 - 12 1.3568 - 13 1.4499 - 14 2.0177 - 15 2.1064 + 1 -20.5367 + 2 -1.3037 + 3 -0.7402 + 4 -0.4986 + 5 -0.4777 + 6 0.1956 + 7 0.3027 + 8 0.9340 + 9 1.1785 + 10 1.1815 + 11 1.2314 + 12 1.3568 + 13 1.4499 + 14 2.0177 + 15 2.1064 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.303713D+00 - MO Center= -1.6D-02, 1.8D-14, -5.9D-03, r^2= 5.3D-01 + MO Center= -1.6D-02, 8.4D-15, -5.9D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477801 1 O s 6 0.457257 1 O s 1 -0.212446 1 O s Vector 3 Occ=2.000000D+00 E=-7.402497D-01 - MO Center= 1.7D-02, -3.8D-14, -4.8D-02, r^2= 8.2D-01 + MO Center= 1.7D-02, 3.9D-15, -4.8D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493085 1 O px 7 0.294816 1 O px 16 -0.241028 2 H s 18 0.237270 3 H s Vector 4 Occ=2.000000D+00 E=-4.986422D-01 - MO Center= 3.3D-03, 6.2D-15, 1.5D-01, r^2= 6.6D-01 + MO Center= 3.3D-03, 1.6D-14, 1.5D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.594866 1 O pz 9 0.473311 1 O pz 6 0.229787 1 O s Vector 5 Occ=2.000000D+00 E=-4.777496D-01 - MO Center= -2.5D-03, -6.4D-14, 7.5D-02, r^2= 6.1D-01 + MO Center= -2.5D-03, -7.6D-15, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633135 1 O py 8 0.518824 1 O py Vector 6 Occ=0.000000D+00 E= 1.956357D-01 - MO Center= 1.2D-01, 2.9D-14, -3.1D-01, r^2= 2.9D+00 + MO Center= 1.2D-01, -5.4D-14, -3.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.423300 1 O s 19 -1.061133 3 H s @@ -117248,14 +118128,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.159800 1 O pz Vector 7 Occ=0.000000D+00 E= 3.026991D-01 - MO Center= -1.3D-01, 4.6D-15, -3.8D-01, r^2= 3.2D+00 + MO Center= -1.3D-01, 4.2D-15, -3.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.417374 2 H s 19 -1.267257 3 H s 7 0.913120 1 O px 3 0.311256 1 O px Vector 8 Occ=0.000000D+00 E= 9.340478D-01 - MO Center= 1.0D-01, -3.8D-14, -3.1D-01, r^2= 1.4D+00 + MO Center= 1.0D-01, 6.9D-14, -3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.874578 3 H s 16 0.785369 2 H s @@ -117264,7 +118144,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.187709 1 O s Vector 9 Occ=0.000000D+00 E= 1.178480D+00 - MO Center= 1.6D-02, -4.2D-14, 4.6D-01, r^2= 1.0D+00 + MO Center= 1.6D-02, -1.3D-12, 4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.089939 1 O s 9 0.919893 1 O pz @@ -117273,13 +118153,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.187491 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.181529D+00 - MO Center= -1.5D-03, 1.6D-13, 8.6D-02, r^2= 1.1D+00 + MO Center= -1.5D-03, 1.4D-12, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032708 1 O py 4 -0.967030 1 O py Vector 11 Occ=0.000000D+00 E= 1.231438D+00 - MO Center= -2.1D-02, 8.4D-15, -4.0D-02, r^2= 1.3D+00 + MO Center= -2.1D-02, 6.8D-15, -4.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.908177 2 H s 18 -0.816101 3 H s @@ -117288,7 +118168,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.309327 1 O s 7 0.255675 1 O px Vector 12 Occ=0.000000D+00 E= 1.356779D+00 - MO Center= -2.0D-02, -9.9D-14, -3.0D-01, r^2= 1.7D+00 + MO Center= -2.0D-02, -8.6D-14, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.691635 1 O s 2 -1.599037 1 O s @@ -117298,7 +118178,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.395080 1 O pz Vector 13 Occ=0.000000D+00 E= 1.449871D+00 - MO Center= -4.4D-02, 4.4D-15, 2.5D-01, r^2= 1.3D+00 + MO Center= -4.4D-02, 2.9D-15, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.902089 1 O px 3 -0.938365 1 O px @@ -117307,13 +118187,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.265058 2 H s 6 -0.203043 1 O s Vector 14 Occ=0.000000D+00 E= 2.017697D+00 - MO Center= -8.6D-04, 3.5D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= -8.6D-04, -4.6D-15, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731997 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106410D+00 - MO Center= -1.3D-03, 3.9D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.3D-03, 2.8D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.937781 1 O dzz 13 -0.774114 1 O dyy @@ -117325,9 +118205,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.705825099969 0.000000000000 0.095765781712 - 0.000000000000 6.781928030807 0.000000000000 - 0.095765781712 0.000000000000 6.076102930838 + 0.705825099562 0.000000000000 0.095765781921 + 0.000000000000 6.781928029447 0.000000000000 + 0.095765781921 0.000000000000 6.076102929885 Mulliken analysis of the total density -------------------------------------- @@ -117343,17 +118223,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.022323 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.576304 0.000000 0.401632 2 2 0 0 -1.826203 0.000000 6.028852 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.043013 0.000000 -0.091014 2 0 2 0 -5.415437 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.147955 0.000000 0.647080 NWChem Property Module @@ -117368,19 +118248,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5767360195 A.U. - DMX 0.0223232731 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5763038328 DMZEFC 0.0000000000 + Dipole moment 0.5767360194 A.U. + DMX 0.0223232732 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5763038326 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5767360195 A.U. + Total dipole 0.5767360194 A.U. - Dipole moment 1.4659278207 Debye(s) - DMX 0.0567405295 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4648293033 DMZEFC 0.0000000000 + Dipole moment 1.4659278205 Debye(s) + DMX 0.0567405297 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.4648293031 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4659278207 DEBYE(S) + Total dipole 1.4659278205 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -117398,8 +118278,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -117413,7 +118293,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 66.4s + Forming initial guess at 128.5s Loading old vectors from job with title : @@ -117421,7 +118301,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 66.4s + Starting SCF solution at 128.5s @@ -117436,89 +118316,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9687623140 9.35D-02 4.31D-02 62.3 - 2 -75.9694219473 2.86D-03 1.60D-03 62.4 - 3 -75.9694232441 2.81D-06 1.53D-06 62.4 - 4 -75.9694232441 5.45D-08 1.85D-08 62.5 + 1 -75.9687623140 9.35D-02 4.31D-02 126.8 + 2 -75.9694219474 2.86D-03 1.60D-03 126.8 + 3 -75.9694232441 2.81D-06 1.53D-06 127.0 + 4 -75.9694232441 5.45D-08 1.85D-08 127.0 Final RHF results ------------------ - Total SCF energy = -75.969423244104 - One-electron energy = -122.546032792150 - Two-electron energy = 37.755295418935 - Nuclear repulsion energy = 8.821314129111 + Total SCF energy = -75.969423244118 + One-electron energy = -122.546032794099 + Two-electron energy = 37.755295419772 + Nuclear repulsion energy = 8.821314130209 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5327 - 2 -1.2922 - 3 -0.7340 - 4 -0.4866 - 5 -0.4723 - 6 0.1864 - 7 0.3006 - 8 0.9037 - 9 1.1837 - 10 1.1851 - 11 1.2450 - 12 1.3453 - 13 1.4879 - 14 2.0208 - 15 2.1165 + 1 -20.5327 + 2 -1.2922 + 3 -0.7340 + 4 -0.4866 + 5 -0.4723 + 6 0.1864 + 7 0.3006 + 8 0.9037 + 9 1.1837 + 10 1.1851 + 11 1.2450 + 12 1.3453 + 13 1.4879 + 14 2.0208 + 15 2.1165 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.292156D+00 - MO Center= -1.6D-02, 1.8D-14, 3.7D-03, r^2= 5.3D-01 + MO Center= -1.6D-02, 1.1D-14, 3.7D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477419 1 O s 6 0.462446 1 O s 1 -0.212748 1 O s Vector 3 Occ=2.000000D+00 E=-7.339562D-01 - MO Center= 1.7D-02, -3.8D-14, -3.6D-02, r^2= 8.4D-01 + MO Center= 1.7D-02, 3.9D-15, -3.6D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488755 1 O px 7 0.298049 1 O px 16 -0.239984 2 H s 18 0.236520 3 H s Vector 4 Occ=2.000000D+00 E=-4.866027D-01 - MO Center= 2.5D-03, 6.7D-16, 1.4D-01, r^2= 6.6D-01 + MO Center= 2.5D-03, 1.1D-14, 1.4D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.600633 1 O pz 9 0.484898 1 O pz 6 0.206247 1 O s Vector 5 Occ=2.000000D+00 E=-4.722614D-01 - MO Center= -2.4D-03, -5.6D-14, 7.2D-02, r^2= 6.1D-01 + MO Center= -2.4D-03, -1.1D-14, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631776 1 O py 8 0.520342 1 O py Vector 6 Occ=0.000000D+00 E= 1.864163D-01 - MO Center= 1.2D-01, 2.7D-14, -2.5D-01, r^2= 2.9D+00 + MO Center= 1.2D-01, -5.0D-14, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.393906 1 O s 19 -1.037154 3 H s 17 -0.947896 2 H s 9 -0.284116 1 O pz Vector 7 Occ=0.000000D+00 E= 3.006174D-01 - MO Center= -1.3D-01, 4.4D-15, -3.2D-01, r^2= 3.3D+00 + MO Center= -1.3D-01, 4.2D-15, -3.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.396370 2 H s 19 -1.250031 3 H s 7 0.920158 1 O px 3 0.311939 1 O px Vector 8 Occ=0.000000D+00 E= 9.037090D-01 - MO Center= 9.8D-02, -4.0D-14, -2.7D-01, r^2= 1.5D+00 + MO Center= 9.8D-02, 6.8D-14, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.856894 3 H s 16 0.782044 2 H s @@ -117527,7 +118407,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.172251 1 O s Vector 9 Occ=0.000000D+00 E= 1.183663D+00 - MO Center= 8.4D-03, -2.2D-13, 4.1D-01, r^2= 1.0D+00 + MO Center= 8.4D-03, -2.8D-12, 4.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.975467 1 O s 9 0.944469 1 O pz @@ -117536,13 +118416,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.169479 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.185087D+00 - MO Center= -1.5D-03, 3.4D-13, 8.1D-02, r^2= 1.1D+00 + MO Center= -1.5D-03, 2.9D-12, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031988 1 O py 4 -0.967923 1 O py Vector 11 Occ=0.000000D+00 E= 1.245028D+00 - MO Center= 1.0D-02, 6.5D-15, -6.8D-02, r^2= 1.4D+00 + MO Center= 1.0D-02, 4.0D-15, -6.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.867168 2 H s 18 -0.794131 3 H s @@ -117561,22 +118441,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.351701 1 O pz Vector 13 Occ=0.000000D+00 E= 1.487854D+00 - MO Center= -2.0D-02, 5.3D-15, 3.0D-01, r^2= 1.2D+00 + MO Center= -2.0D-02, 4.1D-15, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.940021 1 O px 3 -0.861159 1 O px 17 0.735851 2 H s 19 -0.653378 3 H s - 12 0.443268 1 O dxz 18 -0.406380 3 H s - 16 0.405719 2 H s + 12 0.443268 1 O dxz 16 0.405719 2 H s + 18 -0.406380 3 H s Vector 14 Occ=0.000000D+00 E= 2.020788D+00 - MO Center= -9.2D-04, 3.5D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= -9.2D-04, -4.5D-15, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732032 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.116494D+00 - MO Center= -1.4D-03, 4.0D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -1.4D-03, 2.8D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.918701 1 O dzz 13 -0.803254 1 O dyy @@ -117588,9 +118468,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.531849068535 0.000000000000 0.093804168850 - 0.000000000000 7.010192223206 0.000000000000 - 0.093804168850 0.000000000000 6.478343154672 + 0.531849068193 0.000000000000 0.093804169053 + 0.000000000000 7.010192221509 0.000000000000 + 0.093804169053 0.000000000000 6.478343153316 Mulliken analysis of the total density -------------------------------------- @@ -117606,17 +118486,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.024729 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.512449 0.000000 0.474656 2 2 0 0 -1.578657 0.000000 6.427969 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.044370 0.000000 -0.089292 2 0 2 0 -5.442419 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.252142 0.000000 0.497976 NWChem Property Module @@ -117631,19 +118511,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5130456150 A.U. - DMX 0.0247290504 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5124492922 DMZEFC 0.0000000000 + Dipole moment 0.5130456149 A.U. + DMX 0.0247290505 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5124492921 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5130456150 A.U. + Total dipole 0.5130456149 A.U. - Dipole moment 1.3040417364 Debye(s) - DMX 0.0628554517 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3025260237 DMZEFC 0.0000000000 + Dipole moment 1.3040417361 Debye(s) + DMX 0.0628554518 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.3025260235 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3040417364 DEBYE(S) + Total dipole 1.3040417361 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -117661,8 +118541,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -117676,7 +118556,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 66.6s + Forming initial guess at 128.8s Loading old vectors from job with title : @@ -117684,7 +118564,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 66.6s + Starting SCF solution at 128.8s @@ -117699,89 +118579,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9568334788 9.60D-02 4.29D-02 62.5 - 2 -75.9575750827 3.33D-03 1.72D-03 62.5 - 3 -75.9575767822 3.71D-06 2.31D-06 62.6 - 4 -75.9575767822 7.78D-08 3.13D-08 62.6 + 1 -75.9568334788 9.60D-02 4.29D-02 127.1 + 2 -75.9575750828 3.33D-03 1.72D-03 127.1 + 3 -75.9575767823 3.71D-06 2.31D-06 127.2 + 4 -75.9575767823 7.78D-08 3.13D-08 127.3 Final RHF results ------------------ - Total SCF energy = -75.957576782223 - One-electron energy = -122.300456661883 - Two-electron energy = 37.675572168361 - Nuclear repulsion energy = 8.667307711299 + Total SCF energy = -75.957576782251 + One-electron energy = -122.300456664105 + Two-electron energy = 37.675572169302 + Nuclear repulsion energy = 8.667307712552 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5287 - 2 -1.2797 - 3 -0.7246 - 4 -0.4753 - 5 -0.4663 - 6 0.1755 - 7 0.2983 - 8 0.8791 - 9 1.1887 - 10 1.1890 - 11 1.2452 - 12 1.3337 - 13 1.5373 - 14 2.0257 - 15 2.1256 + 1 -20.5287 + 2 -1.2797 + 3 -0.7246 + 4 -0.4753 + 5 -0.4663 + 6 0.1755 + 7 0.2983 + 8 0.8791 + 9 1.1887 + 10 1.1890 + 11 1.2452 + 12 1.3337 + 13 1.5373 + 14 2.0257 + 15 2.1256 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.279709D+00 - MO Center= -1.5D-02, 1.8D-14, 1.3D-02, r^2= 5.4D-01 + MO Center= -1.5D-02, 1.6D-14, 1.3D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476865 1 O s 6 0.467797 1 O s 1 -0.213007 1 O s Vector 3 Occ=2.000000D+00 E=-7.246377D-01 - MO Center= 1.7D-02, -3.8D-14, -2.3D-02, r^2= 8.6D-01 + MO Center= 1.7D-02, 4.0D-15, -2.3D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483780 1 O px 7 0.302443 1 O px 16 -0.238398 2 H s 18 0.235191 3 H s Vector 4 Occ=2.000000D+00 E=-4.753312D-01 - MO Center= 1.7D-03, -7.1D-15, 1.3D-01, r^2= 6.5D-01 + MO Center= 1.7D-03, 7.7D-15, 1.3D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.606111 1 O pz 9 0.495635 1 O pz 6 0.180452 1 O s Vector 5 Occ=2.000000D+00 E=-4.662587D-01 - MO Center= -2.4D-03, -4.4D-14, 6.8D-02, r^2= 6.1D-01 + MO Center= -2.4D-03, -1.8D-14, 6.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.630382 1 O py 8 0.521887 1 O py Vector 6 Occ=0.000000D+00 E= 1.754821D-01 - MO Center= 1.2D-01, 2.5D-14, -2.0D-01, r^2= 2.9D+00 + MO Center= 1.2D-01, -4.5D-14, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.357829 1 O s 19 -1.009043 3 H s 17 -0.923689 2 H s 9 -0.243900 1 O pz Vector 7 Occ=0.000000D+00 E= 2.983233D-01 - MO Center= -1.3D-01, 4.2D-15, -2.7D-01, r^2= 3.3D+00 + MO Center= -1.3D-01, 4.1D-15, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.372030 2 H s 19 -1.231381 3 H s 7 0.924729 1 O px 3 0.313854 1 O px Vector 8 Occ=0.000000D+00 E= 8.790623D-01 - MO Center= 9.4D-02, -4.4D-14, -2.3D-01, r^2= 1.6D+00 + MO Center= 9.4D-02, 7.0D-14, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.843769 3 H s 16 0.777663 2 H s @@ -117789,7 +118669,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.231101 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.188693D+00 - MO Center= 4.7D-03, -1.8D-12, 3.7D-01, r^2= 1.1D+00 + MO Center= 4.7D-03, -1.0D-11, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.965815 1 O pz 5 -0.927301 1 O pz @@ -117797,13 +118677,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.158626 1 O dzz 10 -0.151794 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.189035D+00 - MO Center= -1.5D-03, 1.9D-12, 7.6D-02, r^2= 1.1D+00 + MO Center= -1.5D-03, 1.0D-11, 7.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031247 1 O py 4 -0.968836 1 O py Vector 11 Occ=0.000000D+00 E= 1.245218D+00 - MO Center= 2.7D-02, 6.9D-15, -7.2D-02, r^2= 1.4D+00 + MO Center= 2.7D-02, 2.6D-15, -7.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.829142 2 H s 18 -0.768522 3 H s @@ -117812,7 +118692,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.299459 1 O dxz 7 -0.175265 1 O px Vector 12 Occ=0.000000D+00 E= 1.333677D+00 - MO Center= -7.8D-02, -1.2D-13, -2.3D-01, r^2= 1.8D+00 + MO Center= -7.8D-02, -1.4D-13, -2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.645163 1 O s 2 -1.610804 1 O s @@ -117822,7 +118702,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.305729 1 O pz Vector 13 Occ=0.000000D+00 E= 1.537287D+00 - MO Center= -8.4D-03, 5.9D-15, 3.2D-01, r^2= 1.2D+00 + MO Center= -8.4D-03, 5.7D-15, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.947968 1 O px 3 -0.795731 1 O px @@ -117831,13 +118711,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.510954 3 H s Vector 14 Occ=0.000000D+00 E= 2.025694D+00 - MO Center= -9.7D-04, 3.6D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -9.7D-04, -4.6D-15, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732047 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.125650D+00 - MO Center= -1.4D-03, 4.3D-14, 9.1D-02, r^2= 6.1D-01 + MO Center= -1.4D-03, 3.0D-14, 9.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.902577 1 O dzz 13 -0.824782 1 O dyy @@ -117849,9 +118729,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.382478172545 0.000000000000 0.091842555852 - 0.000000000000 7.275955276838 0.000000000000 - 0.091842555852 0.000000000000 6.893477104292 + 0.382478172265 0.000000000000 0.091842556049 + 0.000000000000 7.275955274777 0.000000000000 + 0.091842556049 0.000000000000 6.893477102512 Mulliken analysis of the total density -------------------------------------- @@ -117867,17 +118747,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.027153 0.000000 0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.444279 0.000000 0.547680 2 2 0 0 -1.320527 0.000000 6.839880 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 -0.045590 0.000000 -0.087570 2 0 2 0 -5.473141 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.347900 0.000000 0.371930 NWChem Property Module @@ -117892,19 +118772,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4451078365 A.U. - DMX 0.0271530242 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4442788532 DMZEFC 0.0000000000 + Dipole moment 0.4451078364 A.U. + DMX 0.0271530243 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4442788531 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4451078365 A.U. + Total dipole 0.4451078364 A.U. - Dipole moment 1.1313598227 Debye(s) - DMX 0.0690166251 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1292527414 DMZEFC 0.0000000000 + Dipole moment 1.1313598224 Debye(s) + DMX 0.0690166253 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1292527411 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.1313598227 DEBYE(S) + Total dipole 1.1313598224 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -117922,8 +118802,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -117937,7 +118817,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 66.7s + Forming initial guess at 129.1s Loading old vectors from job with title : @@ -117945,7 +118825,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 66.7s + Starting SCF solution at 129.1s @@ -117960,57 +118840,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8130434838 1.21D+00 7.36D-01 62.6 - 2 -75.9204413814 4.50D-01 1.80D-01 62.6 - 3 -75.9352245006 1.84D-01 8.09D-02 62.7 - 4 -75.9382061832 8.50D-03 3.81D-03 62.7 - 5 -75.9382131721 4.16D-05 2.35D-05 62.7 - 6 -75.9382131723 7.30D-08 4.00D-08 62.8 + 1 -75.8130434838 1.21D+00 7.36D-01 127.3 + 2 -75.9204413814 4.50D-01 1.80D-01 127.4 + 3 -75.9352245006 1.84D-01 8.09D-02 127.4 + 4 -75.9382061832 8.50D-03 3.81D-03 127.5 + 5 -75.9382131721 4.16D-05 2.35D-05 127.6 + 6 -75.9382131723 7.30D-08 4.00D-08 127.7 Final RHF results ------------------ - Total SCF energy = -75.938213172284 - One-electron energy = -121.726668056020 - Two-electron energy = 37.195605418169 - Nuclear repulsion energy = 8.592849465567 + Total SCF energy = -75.938213172278 + One-electron energy = -121.726668053854 + Two-electron energy = 37.195605417224 + Nuclear repulsion energy = 8.592849464353 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5947 - 2 -1.3411 - 3 -0.6474 - 4 -0.5766 - 5 -0.5080 - 6 0.1679 - 7 0.2711 - 8 0.9596 - 9 1.0233 - 10 1.1067 - 11 1.1571 - 12 1.3234 - 13 1.4428 - 14 2.0374 - 15 2.0603 + 1 -20.5947 + 2 -1.3411 + 3 -0.6474 + 4 -0.5766 + 5 -0.5080 + 6 0.1679 + 7 0.2711 + 8 0.9596 + 9 1.0233 + 10 1.1067 + 11 1.1571 + 12 1.3234 + 13 1.4428 + 14 2.0374 + 15 2.0603 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.341124D+00 - MO Center= 5.9D-03, 1.7D-14, -9.3D-02, r^2= 5.1D-01 + MO Center= 5.9D-03, 4.0D-15, -9.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466009 1 O s 6 0.449304 1 O s 1 -0.205768 1 O s Vector 3 Occ=2.000000D+00 E=-6.473905D-01 - MO Center= 2.1D-03, 9.0D-15, 4.9D-02, r^2= 8.4D-01 + MO Center= 2.1D-03, 5.7D-14, 4.9D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.466019 1 O pz 6 0.405335 1 O s @@ -118018,7 +118898,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.212154 3 H s 16 -0.192153 2 H s Vector 4 Occ=2.000000D+00 E=-5.765619D-01 - MO Center= -1.7D-02, -4.3D-14, -8.2D-02, r^2= 8.0D-01 + MO Center= -1.7D-02, 6.8D-15, -8.2D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.546216 1 O px 7 0.370185 1 O px @@ -118026,13 +118906,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.187590 3 H s 18 0.172596 3 H s Vector 5 Occ=2.000000D+00 E=-5.079822D-01 - MO Center= 1.9D-03, -6.3D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= 1.9D-03, -5.1D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647082 1 O py 8 0.503239 1 O py Vector 6 Occ=0.000000D+00 E= 1.678842D-01 - MO Center= -6.4D-02, 4.1D-14, -8.9D-01, r^2= 2.0D+00 + MO Center= -6.4D-02, -7.2D-14, -8.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.055351 1 O s 17 -0.899984 2 H s @@ -118040,14 +118920,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.321243 1 O pz Vector 7 Occ=0.000000D+00 E= 2.710785D-01 - MO Center= 6.8D-02, -2.1D-15, -7.8D-01, r^2= 2.2D+00 + MO Center= 6.8D-02, -1.9D-15, -7.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.580452 3 H s 17 -1.450106 2 H s 7 -0.654077 1 O px 3 -0.332492 1 O px Vector 8 Occ=0.000000D+00 E= 9.596198D-01 - MO Center= -2.0D-01, 1.1D-15, -5.2D-01, r^2= 1.5D+00 + MO Center= -2.0D-01, 1.5D-15, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.116991 2 H s 16 -0.979940 2 H s @@ -118056,7 +118936,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.190784 1 O s Vector 9 Occ=0.000000D+00 E= 1.023342D+00 - MO Center= 1.5D-01, -2.8D-14, -5.7D-01, r^2= 1.3D+00 + MO Center= 1.5D-01, 5.7D-14, -5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.026383 1 O s 18 0.920957 3 H s @@ -118066,7 +118946,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.183227 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.106674D+00 - MO Center= 7.6D-03, 1.2D-13, 6.0D-01, r^2= 1.1D+00 + MO Center= 7.6D-03, 2.7D-13, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.116771 1 O s 2 -1.056558 1 O s @@ -118075,20 +118955,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.353884 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.157126D+00 - MO Center= 1.6D-03, -5.9D-14, 1.5D-01, r^2= 1.1D+00 + MO Center= 1.6D-03, -2.5D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039716 1 O py 4 -0.957770 1 O py Vector 12 Occ=0.000000D+00 E= 1.323443D+00 - MO Center= 1.1D-02, 2.8D-15, 1.0D-01, r^2= 1.4D+00 + MO Center= 1.1D-02, 6.4D-17, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.347426 1 O px 3 -0.993942 1 O px 19 -0.931503 3 H s 17 0.892603 2 H s Vector 13 Occ=0.000000D+00 E= 1.442778D+00 - MO Center= 7.1D-03, -3.3D-14, -6.8D-02, r^2= 1.3D+00 + MO Center= 7.1D-03, 5.2D-15, -6.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.531023 1 O s 9 -1.489718 1 O pz @@ -118098,13 +118978,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.409782 3 H s 10 -0.266354 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.037389D+00 - MO Center= 1.0D-03, -1.9D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= 1.0D-03, 6.1D-15, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729937 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.060254D+00 - MO Center= 1.3D-03, 9.1D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.3D-03, -2.9D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.009553 1 O dxx 13 -0.582781 1 O dyy @@ -118113,13 +118993,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.206580853550 0.000000000000 -0.121266800084 - 0.000000000000 7.226889943712 0.000000000000 - -0.121266800084 0.000000000000 2.020309090161 + 5.206580854601 0.000000000000 -0.121266800384 + 0.000000000000 7.226889945735 0.000000000000 + -0.121266800384 0.000000000000 2.020309091135 Mulliken analysis of the total density -------------------------------------- @@ -118135,17 +119015,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.002885 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.134618 0.000000 -0.547680 2 2 0 0 -4.603364 0.000000 2.004549 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.031640 0.000000 0.113398 2 0 2 0 -5.500638 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.339783 0.000000 4.683812 NWChem Property Module @@ -118158,18 +119038,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1346217279 A.U. DMX -0.0028854881 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1346180588 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1346217279 A.U. Dipole moment 2.8839425677 Debye(s) DMX -0.0073342347 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.8839332417 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8839425677 DEBYE(S) @@ -118190,8 +119070,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -118205,7 +119085,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 66.9s + Forming initial guess at 129.5s Loading old vectors from job with title : @@ -118213,7 +119093,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 66.9s + Starting SCF solution at 129.5s @@ -118228,55 +119108,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9539160662 1.24D-01 7.13D-02 62.8 - 2 -75.9554944280 3.03D-03 1.35D-03 62.8 - 3 -75.9554957007 1.62D-06 8.88D-07 62.9 - 4 -75.9554957007 2.52D-08 9.70D-09 62.9 + 1 -75.9539160661 1.24D-01 7.13D-02 127.7 + 2 -75.9554944280 3.03D-03 1.35D-03 127.8 + 3 -75.9554957007 1.62D-06 8.88D-07 127.9 + 4 -75.9554957007 2.52D-08 9.70D-09 127.9 Final RHF results ------------------ - Total SCF energy = -75.955495700730 - One-electron energy = -122.030163899421 - Two-electron energy = 37.338040462413 - Nuclear repulsion energy = 8.736627736278 + Total SCF energy = -75.955495700717 + One-electron energy = -122.030163897354 + Two-electron energy = 37.338040461507 + Nuclear repulsion energy = 8.736627735130 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5895 - 2 -1.3458 - 3 -0.6397 - 4 -0.5946 - 5 -0.5074 - 6 0.1766 - 7 0.2780 - 8 0.9484 - 9 1.0746 - 10 1.1167 - 11 1.1583 - 12 1.3327 - 13 1.4642 - 14 2.0379 - 15 2.0442 + 1 -20.5895 + 2 -1.3458 + 3 -0.6397 + 4 -0.5946 + 5 -0.5074 + 6 0.1766 + 7 0.2780 + 8 0.9484 + 9 1.0746 + 10 1.1167 + 11 1.1583 + 12 1.3327 + 13 1.4642 + 14 2.0379 + 15 2.0442 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.345838D+00 - MO Center= 6.9D-03, 1.2D-14, -9.3D-02, r^2= 5.1D-01 + MO Center= 6.9D-03, -1.6D-14, -9.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466549 1 O s 6 0.445757 1 O s 1 -0.205960 1 O s Vector 3 Occ=2.000000D+00 E=-6.396579D-01 - MO Center= 6.8D-03, -3.2D-15, 8.7D-02, r^2= 8.0D-01 + MO Center= 6.8D-03, 4.6D-14, 8.7D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.483141 1 O pz 6 0.396055 1 O s @@ -118284,7 +119164,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.206012 3 H s 16 -0.171957 2 H s Vector 4 Occ=2.000000D+00 E=-5.945926D-01 - MO Center= -2.3D-02, -4.3D-14, -9.6D-02, r^2= 8.0D-01 + MO Center= -2.3D-02, 6.8D-15, -9.6D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.535872 1 O px 7 0.357419 1 O px @@ -118292,13 +119172,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.177507 3 H s 19 0.171318 3 H s Vector 5 Occ=2.000000D+00 E=-5.074320D-01 - MO Center= 2.0D-03, -2.1D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.0D-03, 9.3D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645811 1 O py 8 0.504585 1 O py Vector 6 Occ=0.000000D+00 E= 1.766440D-01 - MO Center= -6.7D-02, 3.9D-14, -8.9D-01, r^2= 2.0D+00 + MO Center= -6.7D-02, -8.2D-14, -8.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.123589 1 O s 17 -0.935462 2 H s @@ -118306,14 +119186,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.301207 1 O pz Vector 7 Occ=0.000000D+00 E= 2.779825D-01 - MO Center= 7.2D-02, -3.0D-15, -7.6D-01, r^2= 2.3D+00 + MO Center= 7.2D-02, -3.5D-15, -7.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.553641 3 H s 17 -1.419758 2 H s 7 -0.686531 1 O px 3 -0.337444 1 O px Vector 8 Occ=0.000000D+00 E= 9.484432D-01 - MO Center= -1.2D-01, 8.2D-16, -4.5D-01, r^2= 1.6D+00 + MO Center= -1.2D-01, 1.8D-16, -4.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.993910 2 H s 16 -0.907899 2 H s @@ -118321,7 +119201,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.317225 1 O dxz 7 -0.284560 1 O px Vector 9 Occ=0.000000D+00 E= 1.074621D+00 - MO Center= 3.7D-02, 2.3D-14, -4.4D-01, r^2= 1.5D+00 + MO Center= 3.7D-02, -4.4D-14, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.609526 1 O s 2 -0.877671 1 O s @@ -118331,7 +119211,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.268195 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.116725D+00 - MO Center= 3.0D-02, -1.6D-13, 4.9D-01, r^2= 1.0D+00 + MO Center= 3.0D-02, 7.2D-14, 4.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.672389 1 O s 2 -0.815330 1 O s @@ -118341,13 +119221,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.233834 2 H s Vector 11 Occ=0.000000D+00 E= 1.158324D+00 - MO Center= 1.6D-03, 1.3D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.6D-03, -6.8D-14, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039077 1 O py 4 -0.958624 1 O py Vector 12 Occ=0.000000D+00 E= 1.332745D+00 - MO Center= 1.8D-02, 2.6D-15, 8.9D-02, r^2= 1.4D+00 + MO Center= 1.8D-02, -1.3D-15, 8.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.367639 1 O px 3 -1.000503 1 O px @@ -118355,7 +119235,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.151217 3 H s Vector 13 Occ=0.000000D+00 E= 1.464154D+00 - MO Center= 4.3D-03, 2.6D-15, -8.8D-02, r^2= 1.3D+00 + MO Center= 4.3D-03, 2.7D-14, -8.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.688409 1 O s 9 -1.485081 1 O pz @@ -118365,13 +119245,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.452347 2 H s 10 -0.304434 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.037856D+00 - MO Center= 7.1D-04, -2.5D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 7.1D-04, 5.4D-16, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729424 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.044226D+00 - MO Center= 1.3D-03, 4.3D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.3D-03, -2.7D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.018600 1 O dxx 13 -0.496521 1 O dyy @@ -118380,13 +119260,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.712738060323 0.000000000000 -0.119305179677 - 0.000000000000 6.967668940091 0.000000000000 - -0.119305179677 0.000000000000 2.254930879767 + 4.712738061355 0.000000000000 -0.119305179972 + 0.000000000000 6.967668941932 0.000000000000 + -0.119305179972 0.000000000000 2.254930880577 Mulliken analysis of the total density -------------------------------------- @@ -118405,7 +119285,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.003159 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.112658 0.000000 -0.474656 2 2 0 0 -4.414995 0.000000 2.237349 @@ -118425,18 +119305,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1126624027 A.U. - DMX -0.0031587640 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0031587641 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1126579189 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1126624027 A.U. Dipole moment 2.8281271085 Debye(s) - DMX -0.0080288380 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0080288381 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.8281157119 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8281271085 DEBYE(S) @@ -118457,8 +119337,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -118472,7 +119352,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 67.1s + Forming initial guess at 129.8s Loading old vectors from job with title : @@ -118480,7 +119360,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 67.1s + Starting SCF solution at 129.8s @@ -118495,55 +119375,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9696335793 1.15D-01 6.07D-02 63.0 - 2 -75.9708954946 1.01D-02 5.62D-03 63.0 - 3 -75.9709124462 4.15D-05 3.18D-05 63.0 - 4 -75.9709124464 7.80D-08 5.39D-08 63.1 + 1 -75.9696335793 1.15D-01 6.07D-02 128.0 + 2 -75.9708954946 1.01D-02 5.62D-03 128.0 + 3 -75.9709124462 4.15D-05 3.18D-05 128.1 + 4 -75.9709124464 7.80D-08 5.39D-08 128.2 Final RHF results ------------------ - Total SCF energy = -75.970912446383 - One-electron energy = -122.312022378684 - Two-electron energy = 37.470350902751 - Nuclear repulsion energy = 8.870759029551 + Total SCF energy = -75.970912446367 + One-electron energy = -122.312022376768 + Two-electron energy = 37.470350901907 + Nuclear repulsion energy = 8.870759028493 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5843 - 2 -1.3494 - 3 -0.6318 - 4 -0.6134 - 5 -0.5067 - 6 0.1849 - 7 0.2848 - 8 0.9437 - 9 1.1047 - 10 1.1392 - 11 1.1596 - 12 1.3420 - 13 1.4849 - 14 2.0259 - 15 2.0395 + 1 -20.5843 + 2 -1.3494 + 3 -0.6318 + 4 -0.6134 + 5 -0.5067 + 6 0.1849 + 7 0.2848 + 8 0.9437 + 9 1.1047 + 10 1.1392 + 11 1.1596 + 12 1.3420 + 13 1.4849 + 14 2.0259 + 15 2.0395 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.349413D+00 - MO Center= 8.0D-03, 1.1D-14, -9.1D-02, r^2= 5.0D-01 + MO Center= 8.0D-03, -1.5D-14, -9.1D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467618 1 O s 6 0.442188 1 O s 1 -0.206283 1 O s Vector 3 Occ=2.000000D+00 E=-6.318153D-01 - MO Center= 2.3D-02, -1.2D-15, 1.1D-01, r^2= 7.7D-01 + MO Center= 2.3D-02, 4.6D-14, 1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.489196 1 O pz 6 0.380051 1 O s @@ -118551,7 +119431,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.203529 1 O s Vector 4 Occ=2.000000D+00 E=-6.134085D-01 - MO Center= -4.0D-02, -4.7D-14, -9.9D-02, r^2= 8.0D-01 + MO Center= -4.0D-02, 8.3D-15, -9.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.517629 1 O px 7 0.339710 1 O px @@ -118559,13 +119439,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.159232 3 H s Vector 5 Occ=2.000000D+00 E=-5.067238D-01 - MO Center= 2.0D-03, -1.6D-14, 1.2D-01, r^2= 6.0D-01 + MO Center= 2.0D-03, 9.2D-14, 1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644649 1 O py 8 0.505828 1 O py Vector 6 Occ=0.000000D+00 E= 1.849200D-01 - MO Center= -6.9D-02, 4.1D-14, -8.8D-01, r^2= 2.1D+00 + MO Center= -6.9D-02, -8.6D-14, -8.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.188407 1 O s 17 -0.968136 2 H s @@ -118573,14 +119453,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.282977 1 O pz Vector 7 Occ=0.000000D+00 E= 2.848121D-01 - MO Center= 7.5D-02, -3.3D-15, -7.4D-01, r^2= 2.3D+00 + MO Center= 7.5D-02, -3.7D-15, -7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.534753 3 H s 17 -1.398604 2 H s 7 -0.716366 1 O px 3 -0.339651 1 O px Vector 8 Occ=0.000000D+00 E= 9.437175D-01 - MO Center= -9.9D-02, 7.8D-16, -3.7D-01, r^2= 1.6D+00 + MO Center= -9.9D-02, -1.1D-17, -3.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.899553 2 H s 16 -0.882173 2 H s @@ -118588,7 +119468,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.346403 1 O px 12 -0.310178 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.104667D+00 - MO Center= -2.2D-02, 9.5D-14, 1.8D-01, r^2= 1.8D+00 + MO Center= -2.2D-02, -1.7D-13, 1.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.269483 1 O s 2 -1.187416 1 O s @@ -118598,7 +119478,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.376266 1 O dxx 15 -0.318655 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.139244D+00 - MO Center= 6.0D-02, -4.6D-13, -1.0D-01, r^2= 1.1D+00 + MO Center= 6.0D-02, 4.3D-13, -1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.838327 1 O pz 18 0.642151 3 H s @@ -118607,13 +119487,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.357942 1 O s 15 0.226652 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.159596D+00 - MO Center= 1.6D-03, 3.5D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.6D-03, -3.0D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038504 1 O py 4 -0.959400 1 O py Vector 12 Occ=0.000000D+00 E= 1.341970D+00 - MO Center= 2.8D-02, 2.5D-15, 7.6D-02, r^2= 1.4D+00 + MO Center= 2.8D-02, -1.3D-15, 7.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.388552 1 O px 3 -1.006892 1 O px @@ -118621,7 +119501,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.157490 3 H s Vector 13 Occ=0.000000D+00 E= 1.484932D+00 - MO Center= 1.7D-03, 5.3D-15, -1.2D-01, r^2= 1.3D+00 + MO Center= 1.7D-03, 2.3D-14, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.831064 1 O s 9 -1.467761 1 O pz @@ -118631,14 +119511,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.479603 2 H s 10 -0.356403 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.025900D+00 - MO Center= 1.3D-03, 3.5D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.3D-03, -2.9D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.013167 1 O dxx 15 -0.570320 1 O dzz 13 -0.386849 1 O dyy 6 -0.152103 1 O s Vector 15 Occ=0.000000D+00 E= 2.039453D+00 - MO Center= 2.5D-04, -2.5D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 2.5D-04, 9.5D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.728244 1 O dyz @@ -118646,13 +119526,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.243500402542 0.000000000000 -0.117343559407 - 0.000000000000 6.745946797702 0.000000000000 - -0.117343559407 0.000000000000 2.502446395161 + 4.243500403551 0.000000000000 -0.117343559696 + 0.000000000000 6.745946799333 0.000000000000 + -0.117343559696 0.000000000000 2.502446395783 Mulliken analysis of the total density -------------------------------------- @@ -118668,10 +119548,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.003786 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.083761 0.000000 -0.401632 2 2 0 0 -4.214703 0.000000 2.482942 @@ -118691,18 +119571,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0837680764 A.U. DMX -0.0037858092 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0837614641 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0837680764 A.U. Dipole moment 2.7546845017 Debye(s) DMX -0.0096226400 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.7546676948 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.7546845017 DEBYE(S) @@ -118723,8 +119603,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -118738,7 +119618,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 67.2s + Forming initial guess at 130.3s Loading old vectors from job with title : @@ -118746,7 +119626,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 67.2s + Starting SCF solution at 130.3s @@ -118761,55 +119641,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9829778479 1.06D-01 5.21D-02 63.1 - 2 -75.9840012571 8.06D-03 4.41D-03 63.1 - 3 -75.9840115697 3.06D-05 2.19D-05 63.2 - 4 -75.9840115698 7.99D-08 5.09D-08 63.2 + 1 -75.9829778479 1.06D-01 5.21D-02 128.3 + 2 -75.9840012571 8.06D-03 4.41D-03 128.3 + 3 -75.9840115697 3.06D-05 2.19D-05 128.4 + 4 -75.9840115698 7.99D-08 5.09D-08 128.5 Final RHF results ------------------ - Total SCF energy = -75.984011569781 - One-electron energy = -122.566183954947 - Two-electron energy = 37.590358682823 - Nuclear repulsion energy = 8.991813702342 + Total SCF energy = -75.984011569784 + One-electron energy = -122.566183953640 + Two-electron energy = 37.590358682259 + Nuclear repulsion energy = 8.991813701597 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5791 - 2 -1.3518 - 3 -0.6355 - 4 -0.6206 - 5 -0.5058 - 6 0.1924 - 7 0.2911 - 8 0.9456 - 9 1.1153 - 10 1.1609 - 11 1.1703 - 12 1.3510 - 13 1.4999 - 14 2.0077 - 15 2.0422 + 1 -20.5791 + 2 -1.3518 + 3 -0.6355 + 4 -0.6206 + 5 -0.5058 + 6 0.1924 + 7 0.2911 + 8 0.9456 + 9 1.1153 + 10 1.1609 + 11 1.1703 + 12 1.3510 + 13 1.4999 + 14 2.0077 + 15 2.0422 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.351787D+00 - MO Center= 9.1D-03, 1.0D-14, -8.8D-02, r^2= 5.0D-01 + MO Center= 9.1D-03, -1.5D-14, -8.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469048 1 O s 6 0.438830 1 O s 1 -0.206715 1 O s Vector 3 Occ=2.000000D+00 E=-6.354504D-01 - MO Center= 2.1D-02, -2.3D-14, -8.4D-02, r^2= 7.8D-01 + MO Center= 2.1D-02, 1.0D-14, -8.4D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502296 1 O px 7 0.322209 1 O px @@ -118817,7 +119697,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.154738 2 H s 5 -0.152479 1 O pz Vector 4 Occ=2.000000D+00 E=-6.205941D-01 - MO Center= -3.9D-02, -2.2D-14, 1.1D-01, r^2= 7.6D-01 + MO Center= -3.9D-02, 4.0D-14, 1.1D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.490087 1 O pz 6 0.357923 1 O s @@ -118825,13 +119705,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.192421 1 O s 3 0.150217 1 O px Vector 5 Occ=2.000000D+00 E=-5.058047D-01 - MO Center= 2.1D-03, -1.8D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 2.1D-03, 9.7D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643578 1 O py 8 0.506989 1 O py Vector 6 Occ=0.000000D+00 E= 1.924345D-01 - MO Center= -7.1D-02, 4.2D-14, -8.5D-01, r^2= 2.2D+00 + MO Center= -7.1D-02, -8.8D-14, -8.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.248841 1 O s 17 -0.997996 2 H s @@ -118839,14 +119719,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.266547 1 O pz Vector 7 Occ=0.000000D+00 E= 2.911004D-01 - MO Center= 7.7D-02, -3.5D-15, -7.2D-01, r^2= 2.4D+00 + MO Center= 7.7D-02, -3.9D-15, -7.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.521306 3 H s 17 -1.383765 2 H s 7 -0.743630 1 O px 3 -0.339623 1 O px Vector 8 Occ=0.000000D+00 E= 9.455617D-01 - MO Center= -9.1D-02, 6.6D-16, -3.0D-01, r^2= 1.6D+00 + MO Center= -9.1D-02, 1.6D-17, -3.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.870784 2 H s 17 -0.812340 2 H s @@ -118854,7 +119734,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.412919 1 O px 12 0.305263 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.115334D+00 - MO Center= -2.4D-02, 5.8D-14, 4.8D-01, r^2= 1.5D+00 + MO Center= -2.4D-02, -1.6D-13, 4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.231568 1 O s 2 -1.153074 1 O s @@ -118864,13 +119744,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.366657 1 O dzz 18 0.312782 3 H s Vector 10 Occ=0.000000D+00 E= 1.160946D+00 - MO Center= 1.5D-03, -5.8D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.5D-03, 7.1D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037982 1 O py 4 -0.960113 1 O py Vector 11 Occ=0.000000D+00 E= 1.170315D+00 - MO Center= 4.4D-02, 5.1D-13, -3.7D-01, r^2= 1.1D+00 + MO Center= 4.4D-02, -5.8D-13, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.770421 1 O pz 18 0.732998 3 H s @@ -118880,7 +119760,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.188001 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.351038D+00 - MO Center= 4.1D-02, 2.4D-15, 6.3D-02, r^2= 1.4D+00 + MO Center= 4.1D-02, -1.5D-15, 6.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.410174 1 O px 3 -1.013036 1 O px @@ -118888,7 +119768,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.164069 3 H s Vector 13 Occ=0.000000D+00 E= 1.499927D+00 - MO Center= -3.6D-04, 1.1D-14, -1.6D-01, r^2= 1.3D+00 + MO Center= -3.6D-04, 1.5D-14, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.968652 1 O s 9 -1.439659 1 O pz @@ -118898,14 +119778,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.497044 1 O pz 10 -0.425767 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.007730D+00 - MO Center= 1.3D-03, 1.6D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.3D-03, -1.8D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.983324 1 O dxx 15 -0.685694 1 O dzz 13 -0.253782 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.042185D+00 - MO Center= -6.7D-04, -2.6D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= -6.7D-04, 7.9D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.724301 1 O dyz @@ -118913,13 +119793,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.798867880205 0.000000000000 -0.115381939274 - 0.000000000000 6.561723516546 0.000000000000 - -0.115381939274 0.000000000000 2.762855636341 + 3.798867880449 0.000000000000 -0.115381939553 + 0.000000000000 6.561723517658 0.000000000000 + -0.115381939553 0.000000000000 2.762855637209 Mulliken analysis of the total density -------------------------------------- @@ -118935,10 +119815,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.004701 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.049960 0.000000 -0.328608 2 2 0 0 -4.007161 0.000000 2.741330 @@ -118958,21 +119838,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0499706897 A.U. - DMX -0.0047007305 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0047007306 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0499601671 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0499706897 A.U. - Dipole moment 2.6687794642 Debye(s) + Dipole moment 2.6687794641 Debye(s) DMX -0.0119481556 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.6687527180 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6687794642 DEBYE(S) + Total dipole 2.6687794641 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -118990,8 +119870,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -119005,7 +119885,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 67.4s + Forming initial guess at 130.7s Loading old vectors from job with title : @@ -119013,7 +119893,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 67.4s + Starting SCF solution at 130.7s @@ -119028,62 +119908,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9936737914 9.80D-02 5.32D-02 63.2 - 2 -75.9945054544 6.55D-03 3.79D-03 63.3 - 3 -75.9945119456 2.33D-05 1.21D-05 63.3 - 4 -75.9945119456 6.55D-08 4.56D-08 63.3 + 1 -75.9936737914 9.80D-02 5.32D-02 128.6 + 2 -75.9945054544 6.55D-03 3.79D-03 128.6 + 3 -75.9945119456 2.33D-05 1.21D-05 128.7 + 4 -75.9945119456 6.55D-08 4.56D-08 128.8 Final RHF results ------------------ - Total SCF energy = -75.994511945619 - One-electron energy = -122.786842904476 - Two-electron energy = 37.695890578609 - Nuclear repulsion energy = 9.096440380247 + Total SCF energy = -75.994511945617 + One-electron energy = -122.786842903367 + Two-electron energy = 37.695890578129 + Nuclear repulsion energy = 9.096440379621 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5740 - 2 -1.3529 - 3 -0.6545 - 4 -0.6114 - 5 -0.5046 - 6 0.1990 - 7 0.2965 - 8 0.9538 - 9 1.1218 - 10 1.1624 - 11 1.1939 - 12 1.3598 - 13 1.5032 - 14 1.9943 - 15 2.0459 + 1 -20.5740 + 2 -1.3529 + 3 -0.6545 + 4 -0.6114 + 5 -0.5046 + 6 0.1990 + 7 0.2965 + 8 0.9538 + 9 1.1218 + 10 1.1624 + 11 1.1939 + 12 1.3598 + 13 1.5032 + 14 1.9943 + 15 2.0459 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.352911D+00 - MO Center= 1.0D-02, 9.5D-15, -8.3D-02, r^2= 5.0D-01 + MO Center= 1.0D-02, -1.4D-14, -8.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470662 1 O s 6 0.436034 1 O s 1 -0.207241 1 O s Vector 3 Occ=2.000000D+00 E=-6.545360D-01 - MO Center= -3.4D-03, -3.3D-14, -1.1D-01, r^2= 7.7D-01 + MO Center= -3.4D-03, 7.1D-15, -1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.517107 1 O px 7 0.326309 1 O px 18 0.232071 3 H s 16 -0.201204 2 H s Vector 4 Occ=2.000000D+00 E=-6.114428D-01 - MO Center= -1.5D-02, -1.1D-14, 1.5D-01, r^2= 7.3D-01 + MO Center= -1.5D-02, 4.1D-14, 1.5D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.522076 1 O pz 6 0.363534 1 O s @@ -119091,13 +119971,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.181056 2 H s Vector 5 Occ=2.000000D+00 E=-5.046413D-01 - MO Center= 2.2D-03, -1.7D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 2.2D-03, 1.0D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642576 1 O py 8 0.508091 1 O py Vector 6 Occ=0.000000D+00 E= 1.989952D-01 - MO Center= -7.3D-02, 4.2D-14, -8.2D-01, r^2= 2.3D+00 + MO Center= -7.3D-02, -8.9D-14, -8.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.303719 1 O s 17 -1.024838 2 H s @@ -119105,14 +119985,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.251850 1 O pz Vector 7 Occ=0.000000D+00 E= 2.965243D-01 - MO Center= 8.0D-02, -3.8D-15, -7.0D-01, r^2= 2.4D+00 + MO Center= 8.0D-02, -4.1D-15, -7.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.511292 3 H s 17 -1.372802 2 H s 7 -0.768453 1 O px 3 -0.337871 1 O px Vector 8 Occ=0.000000D+00 E= 9.537943D-01 - MO Center= -8.9D-02, 6.3D-16, -2.3D-01, r^2= 1.5D+00 + MO Center= -8.9D-02, -1.5D-17, -2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.867757 2 H s 18 -0.777953 3 H s @@ -119120,7 +120000,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.482492 1 O px 12 0.303804 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.121808D+00 - MO Center= -2.2D-02, 3.0D-14, 5.4D-01, r^2= 1.3D+00 + MO Center= -2.2D-02, -1.5D-13, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.111542 1 O s 2 -1.090965 1 O s @@ -119130,13 +120010,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.350321 1 O dxx 18 0.264256 3 H s Vector 10 Occ=0.000000D+00 E= 1.162373D+00 - MO Center= 1.5D-03, -1.3D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.5D-03, 2.4D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037498 1 O py 4 -0.960778 1 O py Vector 11 Occ=0.000000D+00 E= 1.193935D+00 - MO Center= 2.8D-02, 8.4D-14, -4.2D-01, r^2= 1.1D+00 + MO Center= 2.8D-02, -1.2D-13, -4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.753131 3 H s 5 0.730336 1 O pz @@ -119146,7 +120026,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.243165 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.359819D+00 - MO Center= 5.3D-02, 2.4D-15, 5.1D-02, r^2= 1.4D+00 + MO Center= 5.3D-02, -1.3D-15, 5.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.432784 1 O px 3 -1.018941 1 O px @@ -119154,7 +120034,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.170291 3 H s 6 0.167770 1 O s Vector 13 Occ=0.000000D+00 E= 1.503195D+00 - MO Center= -1.5D-03, 1.2D-14, -2.2D-01, r^2= 1.3D+00 + MO Center= -1.5D-03, 1.1D-14, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.113983 1 O s 9 -1.401624 1 O pz @@ -119164,13 +120044,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.507089 1 O dxx 5 0.464113 1 O pz Vector 14 Occ=0.000000D+00 E= 1.994259D+00 - MO Center= 1.3D-03, 8.3D-16, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.3D-03, -7.5D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921426 1 O dxx 15 -0.799903 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.045875D+00 - MO Center= -3.8D-03, -2.8D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= -3.8D-03, 7.8D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.693834 1 O dyz 11 -0.354580 1 O dxy @@ -119178,13 +120058,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.378840493313 0.000000000000 -0.113420319276 - 0.000000000000 6.414999096622 0.000000000000 - -0.113420319276 0.000000000000 3.036158603309 + 3.378840493571 0.000000000000 -0.113420319549 + 0.000000000000 6.414999097535 0.000000000000 + -0.113420319549 0.000000000000 3.036158603964 Mulliken analysis of the total density -------------------------------------- @@ -119200,10 +120080,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.005842 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.012689 0.000000 -0.255584 2 2 0 0 -3.795919 0.000000 3.012511 @@ -119223,18 +120103,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0127055637 A.U. - DMX -0.0058416907 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0058416908 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0126887150 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0127055637 A.U. Dipole moment 2.5740602458 Debye(s) - DMX -0.0148482090 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0148482091 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.5740174203 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.5740602458 DEBYE(S) @@ -119255,8 +120135,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -119270,7 +120150,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 67.5s + Forming initial guess at 131.2s Loading old vectors from job with title : @@ -119278,7 +120158,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 67.5s + Starting SCF solution at 131.2s @@ -119293,62 +120173,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0016019580 9.07D-02 4.89D-02 63.4 - 2 -76.0022831852 5.62D-03 3.20D-03 63.4 - 3 -76.0022876527 2.57D-05 1.09D-05 63.4 - 4 -76.0022876528 8.81D-08 5.79D-08 63.5 + 1 -76.0016019580 9.07D-02 4.89D-02 128.8 + 2 -76.0022831852 5.62D-03 3.20D-03 128.9 + 3 -76.0022876527 2.57D-05 1.09D-05 129.0 + 4 -76.0022876528 8.81D-08 5.79D-08 129.1 Final RHF results ------------------ - Total SCF energy = -76.002287652757 - One-electron energy = -122.968765541603 - Two-electron energy = 37.784980029292 - Nuclear repulsion energy = 9.181497859554 + Total SCF energy = -76.002287652754 + One-electron energy = -122.968765540747 + Two-electron energy = 37.784980028919 + Nuclear repulsion energy = 9.181497859074 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5691 - 2 -1.3527 - 3 -0.6736 - 4 -0.6008 - 5 -0.5032 - 6 0.2045 - 7 0.3009 - 8 0.9683 - 9 1.1271 - 10 1.1639 - 11 1.2062 - 12 1.3681 - 13 1.4917 - 14 1.9902 - 15 2.0465 + 1 -20.5691 + 2 -1.3527 + 3 -0.6736 + 4 -0.6008 + 5 -0.5032 + 6 0.2045 + 7 0.3009 + 8 0.9683 + 9 1.1271 + 10 1.1639 + 11 1.2062 + 12 1.3681 + 13 1.4917 + 14 1.9902 + 15 2.0465 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.352740D+00 - MO Center= 1.1D-02, 8.5D-15, -7.8D-02, r^2= 5.0D-01 + MO Center= 1.1D-02, -1.3D-14, -7.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472300 1 O s 6 0.434165 1 O s 1 -0.207842 1 O s Vector 3 Occ=2.000000D+00 E=-6.735636D-01 - MO Center= -9.3D-03, -3.4D-14, -1.1D-01, r^2= 7.7D-01 + MO Center= -9.3D-03, 6.8D-15, -1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514971 1 O px 7 0.319333 1 O px 18 0.231310 3 H s 16 -0.213666 2 H s Vector 4 Occ=2.000000D+00 E=-6.008092D-01 - MO Center= -1.0D-02, -9.2D-15, 1.6D-01, r^2= 7.1D-01 + MO Center= -1.0D-02, 4.0D-14, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.534459 1 O pz 9 0.373583 1 O pz @@ -119356,13 +120236,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.166573 2 H s Vector 5 Occ=2.000000D+00 E=-5.032070D-01 - MO Center= 2.2D-03, -1.5D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 2.2D-03, 1.0D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641622 1 O py 8 0.509156 1 O py Vector 6 Occ=0.000000D+00 E= 2.044701D-01 - MO Center= -7.6D-02, 4.3D-14, -7.8D-01, r^2= 2.3D+00 + MO Center= -7.6D-02, -9.0D-14, -7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.351854 1 O s 17 -1.048319 2 H s @@ -119370,14 +120250,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.238763 1 O pz Vector 7 Occ=0.000000D+00 E= 3.008933D-01 - MO Center= 8.3D-02, -4.0D-15, -6.8D-01, r^2= 2.5D+00 + MO Center= 8.3D-02, -4.3D-15, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.503182 3 H s 17 -1.363770 2 H s 7 -0.791055 1 O px 3 -0.334886 1 O px Vector 8 Occ=0.000000D+00 E= 9.682646D-01 - MO Center= -9.2D-02, 5.9D-16, -1.6D-01, r^2= 1.5D+00 + MO Center= -9.2D-02, 1.1D-16, -1.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.871588 2 H s 18 -0.776486 3 H s @@ -119385,7 +120265,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.523475 3 H s 12 0.307052 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.127145D+00 - MO Center= -2.3D-02, 1.6D-14, 5.4D-01, r^2= 1.3D+00 + MO Center= -2.3D-02, -1.4D-13, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.996396 1 O s 2 -1.037626 1 O s @@ -119395,13 +120275,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.325716 1 O dxx 18 0.265594 3 H s Vector 10 Occ=0.000000D+00 E= 1.163875D+00 - MO Center= 1.5D-03, -7.9D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.5D-03, 1.8D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037037 1 O py 4 -0.961410 1 O py Vector 11 Occ=0.000000D+00 E= 1.206180D+00 - MO Center= 2.1D-02, 4.6D-14, -4.0D-01, r^2= 1.1D+00 + MO Center= 2.1D-02, -8.0D-14, -4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.777328 3 H s 5 0.698805 1 O pz @@ -119411,7 +120291,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.256283 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.368147D+00 - MO Center= 6.4D-02, 2.4D-15, 4.2D-02, r^2= 1.4D+00 + MO Center= 6.4D-02, -1.4D-15, 4.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.457137 1 O px 3 -1.024770 1 O px @@ -119419,7 +120299,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.183576 1 O s 18 0.175037 3 H s Vector 13 Occ=0.000000D+00 E= 1.491688D+00 - MO Center= -1.2D-03, 1.3D-14, -2.8D-01, r^2= 1.3D+00 + MO Center= -1.2D-03, 9.3D-15, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.273510 1 O s 9 -1.351764 1 O pz @@ -119429,13 +120309,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.480297 1 O dzz 5 0.454186 1 O pz Vector 14 Occ=0.000000D+00 E= 1.990180D+00 - MO Center= 1.2D-03, -3.1D-16, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.2D-03, 2.5D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.896330 1 O dzz 10 -0.830204 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.046461D+00 - MO Center= -7.8D-03, 1.9D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -7.8D-03, -1.0D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.608204 1 O dxy 14 -0.642585 1 O dyz @@ -119443,13 +120323,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.983418241867 0.000000000000 -0.111458699415 - 0.000000000000 6.305773537930 0.000000000000 - -0.111458699415 0.000000000000 3.322355296063 + 2.983418242135 0.000000000000 -0.111458699682 + 0.000000000000 6.305773538618 0.000000000000 + -0.111458699682 0.000000000000 3.322355296483 Mulliken analysis of the total density -------------------------------------- @@ -119465,14 +120345,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.007159 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.972888 0.000000 -0.182560 2 2 0 0 -3.583325 0.000000 3.296485 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.032983 0.000000 0.104789 2 0 2 0 -5.385061 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -119488,21 +120368,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9729140918 A.U. DMX -0.0071591880 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9728877510 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9729140918 A.U. - Dipole moment 2.4729196481 Debye(s) - DMX -0.0181969784 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 2.4729196482 Debye(s) + DMX -0.0181969785 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.4728526960 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4729196481 DEBYE(S) + Total dipole 2.4729196482 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -119520,8 +120400,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -119535,7 +120415,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 67.7s + Forming initial guess at 131.6s Loading old vectors from job with title : @@ -119543,7 +120423,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 67.7s + Starting SCF solution at 131.6s @@ -119558,62 +120438,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0067708496 8.51D-02 4.38D-02 63.5 - 2 -76.0073389423 5.18D-03 2.80D-03 63.5 - 3 -76.0073424298 2.27D-05 9.74D-06 63.6 - 4 -76.0073424299 7.94D-08 5.27D-08 63.6 + 1 -76.0067708496 8.51D-02 4.38D-02 129.1 + 2 -76.0073389423 5.18D-03 2.80D-03 129.2 + 3 -76.0073424298 2.27D-05 9.74D-06 129.3 + 4 -76.0073424299 7.94D-08 5.27D-08 129.3 Final RHF results ------------------ - Total SCF energy = -76.007342429884 - One-electron energy = -123.107571611382 - Two-electron energy = 37.856022766263 - Nuclear repulsion energy = 9.244206415235 + Total SCF energy = -76.007342429880 + One-electron energy = -123.107571610826 + Two-electron energy = 37.856022766018 + Nuclear repulsion energy = 9.244206414929 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5644 - 2 -1.3512 - 3 -0.6914 - 4 -0.5893 - 5 -0.5015 - 6 0.2088 - 7 0.3041 - 8 0.9888 - 9 1.1316 - 10 1.1655 - 11 1.2052 - 12 1.3759 - 13 1.4689 - 14 1.9968 - 15 2.0400 + 1 -20.5644 + 2 -1.3512 + 3 -0.6914 + 4 -0.5893 + 5 -0.5015 + 6 0.2088 + 7 0.3041 + 8 0.9888 + 9 1.1316 + 10 1.1655 + 11 1.2052 + 12 1.3759 + 13 1.4689 + 14 1.9968 + 15 2.0400 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.351240D+00 - MO Center= 1.3D-02, 7.5D-15, -7.1D-02, r^2= 5.0D-01 + MO Center= 1.3D-02, -1.3D-14, -7.1D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473829 1 O s 6 0.433500 1 O s 1 -0.208497 1 O s Vector 3 Occ=2.000000D+00 E=-6.913588D-01 - MO Center= -1.2D-02, -3.5D-14, -1.1D-01, r^2= 7.6D-01 + MO Center= -1.2D-02, 6.7D-15, -1.1D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.512343 1 O px 7 0.312450 1 O px 18 0.233086 3 H s 16 -0.220955 2 H s Vector 4 Occ=2.000000D+00 E=-5.892926D-01 - MO Center= -8.3D-03, -8.6D-15, 1.7D-01, r^2= 7.0D-01 + MO Center= -8.3D-03, 3.9D-14, 1.7D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.544492 1 O pz 9 0.386208 1 O pz @@ -119621,13 +120501,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.157181 2 H s Vector 5 Occ=2.000000D+00 E=-5.014750D-01 - MO Center= 2.3D-03, -1.3D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 2.3D-03, 1.0D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640693 1 O py 8 0.510205 1 O py Vector 6 Occ=0.000000D+00 E= 2.087565D-01 - MO Center= -8.0D-02, 4.3D-14, -7.3D-01, r^2= 2.4D+00 + MO Center= -8.0D-02, -9.0D-14, -7.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.392199 1 O s 17 -1.068012 2 H s @@ -119635,14 +120515,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.227115 1 O pz Vector 7 Occ=0.000000D+00 E= 3.041331D-01 - MO Center= 8.7D-02, -4.2D-15, -6.6D-01, r^2= 2.6D+00 + MO Center= 8.7D-02, -4.4D-15, -6.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.495881 3 H s 17 -1.355229 2 H s 7 -0.811713 1 O px 3 -0.331126 1 O px Vector 8 Occ=0.000000D+00 E= 9.887990D-01 - MO Center= -1.0D-01, 5.3D-16, -1.0D-01, r^2= 1.5D+00 + MO Center= -1.0D-01, 6.9D-17, -1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.882978 2 H s 18 -0.771752 3 H s @@ -119650,7 +120530,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.445313 3 H s 12 0.316147 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.131643D+00 - MO Center= -2.7D-02, 8.4D-15, 5.1D-01, r^2= 1.3D+00 + MO Center= -2.7D-02, -1.3D-13, 5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.879443 1 O s 2 -0.990479 1 O s @@ -119660,23 +120540,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.306466 3 H s 10 -0.294417 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165458D+00 - MO Center= 1.5D-03, -8.9D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.5D-03, 1.7D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036586 1 O py 4 -0.962025 1 O py Vector 11 Occ=0.000000D+00 E= 1.205231D+00 - MO Center= 2.9D-02, 6.3D-14, -3.5D-01, r^2= 1.1D+00 + MO Center= 2.9D-02, -9.2D-14, -3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.809400 3 H s 16 0.696033 2 H s 5 0.673317 1 O pz 17 -0.593320 2 H s 19 -0.512684 3 H s 6 0.459858 1 O s - 2 -0.354859 1 O s 9 -0.248907 1 O pz + 2 -0.354858 1 O s 9 -0.248907 1 O pz 13 -0.231849 1 O dyy 7 -0.162199 1 O px Vector 12 Occ=0.000000D+00 E= 1.375851D+00 - MO Center= 6.5D-02, 2.2D-15, 3.8D-02, r^2= 1.4D+00 + MO Center= 6.5D-02, -1.2D-15, 3.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.484509 1 O px 3 -1.030747 1 O px @@ -119694,14 +120574,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.465329 3 H s 15 -0.431503 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.996840D+00 - MO Center= 1.1D-03, -8.0D-16, 1.7D-01, r^2= 6.2D-01 + MO Center= 1.1D-03, 9.6D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.963592 1 O dzz 10 -0.723722 1 O dxx 13 -0.195286 1 O dyy 6 -0.170466 1 O s Vector 15 Occ=0.000000D+00 E= 2.039961D+00 - MO Center= -1.7D-03, 3.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.7D-03, -3.4D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.720967 1 O dxy 14 -0.195415 1 O dyz @@ -119709,13 +120589,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.612601125866 0.000000000000 -0.109497079691 - 0.000000000000 6.234046840471 0.000000000000 - -0.109497079691 0.000000000000 3.621445714605 + 2.612601126140 0.000000000000 -0.109497079951 + 0.000000000000 6.234046840907 0.000000000000 + -0.109497079951 0.000000000000 3.621445714766 Mulliken analysis of the total density -------------------------------------- @@ -119731,14 +120611,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.008620 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.931092 0.000000 -0.109536 2 2 0 0 -3.370619 0.000000 3.593254 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.033918 0.000000 0.103067 2 0 2 0 -5.370146 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -119754,21 +120634,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9311314882 A.U. + Dipole moment 0.9311314883 A.U. DMX -0.0086195507 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9310915915 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9311314882 A.U. + Total dipole 0.9311314883 A.U. - Dipole moment 2.3667180603 Debye(s) - DMX -0.0219088782 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3666166521 DMZEFC 0.0000000000 + Dipole moment 2.3667180604 Debye(s) + DMX -0.0219088783 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3666166522 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3667180603 DEBYE(S) + Total dipole 2.3667180604 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -119786,8 +120666,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -119801,7 +120681,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 67.8s + Forming initial guess at 132.0s Loading old vectors from job with title : @@ -119809,7 +120689,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 67.8s + Starting SCF solution at 132.0s @@ -119824,75 +120704,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0092866727 8.15D-02 3.91D-02 63.6 - 2 -76.0097762281 4.96D-03 2.55D-03 63.7 - 3 -76.0097792307 1.99D-05 7.94D-06 63.7 - 4 -76.0097792307 6.49D-08 4.21D-08 63.7 + 1 -76.0092866727 8.15D-02 3.91D-02 129.4 + 2 -76.0097762281 4.96D-03 2.55D-03 129.4 + 3 -76.0097792307 1.99D-05 7.94D-06 129.5 + 4 -76.0097792307 6.49D-08 4.21D-08 129.6 Final RHF results ------------------ - Total SCF energy = -76.009779230737 - One-electron energy = -123.199974352601 - Two-electron energy = 37.907893069320 - Nuclear repulsion energy = 9.282302052544 + Total SCF energy = -76.009779230731 + One-electron energy = -123.199974352390 + Two-electron energy = 37.907893069221 + Nuclear repulsion energy = 9.282302052438 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5600 - 2 -1.3484 - 3 -0.7073 - 4 -0.5771 - 5 -0.4994 - 6 0.2118 - 7 0.3063 - 8 1.0151 - 9 1.1342 - 10 1.1671 - 11 1.1908 - 12 1.3828 - 13 1.4431 - 14 2.0115 - 15 2.0335 + 1 -20.5600 + 2 -1.3484 + 3 -0.7073 + 4 -0.5771 + 5 -0.4994 + 6 0.2118 + 7 0.3063 + 8 1.0151 + 9 1.1342 + 10 1.1671 + 11 1.1908 + 12 1.3828 + 13 1.4431 + 14 2.0115 + 15 2.0335 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.348392D+00 - MO Center= 1.4D-02, 6.4D-15, -6.3D-02, r^2= 5.0D-01 + MO Center= 1.4D-02, -1.2D-14, -6.3D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475161 1 O s 6 0.434160 1 O s 1 -0.209182 1 O s Vector 3 Occ=2.000000D+00 E=-7.072736D-01 - MO Center= -1.4D-02, -3.5D-14, -1.0D-01, r^2= 7.6D-01 + MO Center= -1.4D-02, 6.6D-15, -1.0D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.509896 1 O px 7 0.306309 1 O px 18 0.235296 3 H s 16 -0.226156 2 H s Vector 4 Occ=2.000000D+00 E=-5.770540D-01 - MO Center= -7.1D-03, -8.2D-15, 1.8D-01, r^2= 6.9D-01 + MO Center= -7.1D-03, 3.9D-14, 1.8D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.553366 1 O pz 9 0.398564 1 O pz 6 0.331340 1 O s 2 0.168251 1 O s Vector 5 Occ=2.000000D+00 E=-4.994139D-01 - MO Center= 2.3D-03, -1.1D-14, 9.7D-02, r^2= 6.0D-01 + MO Center= 2.3D-03, 9.9D-14, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639767 1 O py 8 0.511263 1 O py Vector 6 Occ=0.000000D+00 E= 2.117551D-01 - MO Center= -8.4D-02, 4.3D-14, -6.7D-01, r^2= 2.5D+00 + MO Center= -8.4D-02, -8.9D-14, -6.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.423950 1 O s 17 -1.083438 2 H s @@ -119900,14 +120780,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.216681 1 O pz Vector 7 Occ=0.000000D+00 E= 3.062644D-01 - MO Center= 9.2D-02, -4.4D-15, -6.3D-01, r^2= 2.7D+00 + MO Center= 9.2D-02, -4.6D-15, -6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.488638 3 H s 17 -1.346213 2 H s 7 -0.830706 1 O px 3 -0.327004 1 O px Vector 8 Occ=0.000000D+00 E= 1.015066D+00 - MO Center= -1.2D-01, 2.8D-16, -5.4D-02, r^2= 1.4D+00 + MO Center= -1.2D-01, 1.8D-16, -5.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.906455 2 H s 18 -0.757421 3 H s @@ -119915,7 +120795,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.370326 3 H s 12 0.331684 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.134248D+00 - MO Center= -3.6D-02, 1.9D-14, 4.0D-01, r^2= 1.4D+00 + MO Center= -3.6D-02, -1.1D-13, 4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.724413 1 O s 2 -0.940451 1 O s @@ -119925,13 +120805,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.369474 3 H s 15 -0.332025 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.167137D+00 - MO Center= 1.5D-03, -2.2D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.5D-03, 2.2D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036130 1 O py 4 -0.962639 1 O py Vector 11 Occ=0.000000D+00 E= 1.190767D+00 - MO Center= 6.0D-02, 1.8D-13, -2.3D-01, r^2= 1.1D+00 + MO Center= 6.0D-02, -1.7D-13, -2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.817790 3 H s 5 0.682314 1 O pz @@ -119941,7 +120821,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.154484 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.382798D+00 - MO Center= 5.0D-02, 2.6D-15, 3.9D-02, r^2= 1.4D+00 + MO Center= 5.0D-02, -1.2D-15, 3.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.516168 1 O px 3 -1.036618 1 O px @@ -119949,7 +120829,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.172834 3 H s Vector 13 Occ=0.000000D+00 E= 1.443066D+00 - MO Center= 1.6D-02, 1.2D-14, -3.8D-01, r^2= 1.3D+00 + MO Center= 1.6D-02, 2.0D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.587431 1 O s 2 -1.405873 1 O s @@ -119959,14 +120839,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.366708 2 H s 18 -0.352501 3 H s Vector 14 Occ=0.000000D+00 E= 2.011509D+00 - MO Center= 9.4D-04, -1.6D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 9.4D-04, 1.4D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001506 1 O dzz 10 -0.616059 1 O dxx 13 -0.325875 1 O dyy 6 -0.224578 1 O s Vector 15 Occ=0.000000D+00 E= 2.033475D+00 - MO Center= -4.4D-04, 3.4D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -4.4D-04, -3.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.728531 1 O dxy @@ -119974,13 +120854,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.266389145310 0.000000000000 -0.107535460103 - 0.000000000000 6.199819004244 0.000000000000 - -0.107535460103 0.000000000000 3.933429858934 + 2.266389145588 0.000000000000 -0.107535460357 + 0.000000000000 6.199819004401 0.000000000000 + -0.107535460357 0.000000000000 3.933429858813 Mulliken analysis of the total density -------------------------------------- @@ -119996,14 +120876,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.010205 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.887509 0.000000 -0.036512 2 2 0 0 -3.158109 0.000000 3.902815 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.034972 0.000000 0.101345 2 0 2 0 -5.360122 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -120019,21 +120899,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8875671914 A.U. - DMX -0.0102045538 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0102045539 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8875085275 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8875671914 A.U. - Dipole moment 2.2559878258 Debye(s) - DMX -0.0259375847 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2558387159 DMZEFC 0.0000000000 + Dipole moment 2.2559878259 Debye(s) + DMX -0.0259375848 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2558387160 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2559878258 DEBYE(S) + Total dipole 2.2559878259 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -120051,8 +120931,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -120066,7 +120946,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 68.0s + Forming initial guess at 132.4s Loading old vectors from job with title : @@ -120074,7 +120954,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 68.0s + Starting SCF solution at 132.4s @@ -120089,75 +120969,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0093216756 8.00D-02 3.35D-02 63.8 - 2 -76.0097652299 4.44D-03 2.32D-03 63.8 - 3 -76.0097676041 1.65D-05 6.02D-06 63.8 - 4 -76.0097676041 5.47D-08 3.60D-08 63.9 + 1 -76.0093216756 8.00D-02 3.35D-02 129.7 + 2 -76.0097652299 4.44D-03 2.32D-03 129.7 + 3 -76.0097676041 1.65D-05 6.02D-06 129.8 + 4 -76.0097676041 5.47D-08 3.60D-08 129.9 Final RHF results ------------------ - Total SCF energy = -76.009767604136 - One-electron energy = -123.243963710204 - Two-electron energy = 37.940021730087 - Nuclear repulsion energy = 9.294174375980 + Total SCF energy = -76.009767604132 + One-electron energy = -123.243963710415 + Two-electron energy = 37.940021730188 + Nuclear repulsion energy = 9.294174376095 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5558 - 2 -1.3442 - 3 -0.7208 - 4 -0.5643 - 5 -0.4970 - 6 0.2134 - 7 0.3074 - 8 1.0462 - 9 1.1289 - 10 1.1689 - 11 1.1704 - 12 1.3889 - 13 1.4212 - 14 2.0276 - 15 2.0300 + 1 -20.5558 + 2 -1.3442 + 3 -0.7208 + 4 -0.5643 + 5 -0.4970 + 6 0.2134 + 7 0.3074 + 8 1.0462 + 9 1.1289 + 10 1.1689 + 11 1.1704 + 12 1.3889 + 13 1.4212 + 14 2.0276 + 15 2.0300 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.344188D+00 - MO Center= 1.4D-02, 4.3D-15, -5.4D-02, r^2= 5.0D-01 + MO Center= 1.4D-02, -1.0D-14, -5.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476247 1 O s 6 0.436096 1 O s 1 -0.209864 1 O s Vector 3 Occ=2.000000D+00 E=-7.207644D-01 - MO Center= -1.5D-02, -3.5D-14, -9.6D-02, r^2= 7.6D-01 + MO Center= -1.5D-02, 6.5D-15, -9.6D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507584 1 O px 7 0.301106 1 O px 18 0.237394 3 H s 16 -0.230107 2 H s Vector 4 Occ=2.000000D+00 E=-5.642531D-01 - MO Center= -6.3D-03, -3.0D-15, 1.8D-01, r^2= 6.8D-01 + MO Center= -6.3D-03, 3.7D-14, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.561441 1 O pz 9 0.410924 1 O pz 6 0.318262 1 O s 2 0.158616 1 O s Vector 5 Occ=2.000000D+00 E=-4.969854D-01 - MO Center= 2.4D-03, -1.5D-14, 9.3D-02, r^2= 6.0D-01 + MO Center= 2.4D-03, 9.8D-14, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638820 1 O py 8 0.512350 1 O py Vector 6 Occ=0.000000D+00 E= 2.133516D-01 - MO Center= -9.0D-02, 4.2D-14, -6.2D-01, r^2= 2.6D+00 + MO Center= -9.0D-02, -8.7D-14, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.446600 1 O s 17 -1.094094 2 H s @@ -120165,14 +121045,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.207178 1 O pz Vector 7 Occ=0.000000D+00 E= 3.073781D-01 - MO Center= 9.7D-02, -4.7D-15, -6.0D-01, r^2= 2.8D+00 + MO Center= 9.7D-02, -4.8D-15, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.480903 3 H s 17 -1.336160 2 H s 7 -0.848247 1 O px 3 -0.322880 1 O px Vector 8 Occ=0.000000D+00 E= 1.046204D+00 - MO Center= -1.7D-01, -3.9D-16, -2.2D-02, r^2= 1.4D+00 + MO Center= -1.7D-01, 6.1D-16, -2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.962084 2 H s 7 0.708569 1 O px @@ -120180,7 +121060,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.351996 1 O dxz 19 0.289633 3 H s Vector 9 Occ=0.000000D+00 E= 1.128887D+00 - MO Center= -2.0D-02, 2.1D-14, 4.3D-02, r^2= 1.5D+00 + MO Center= -2.0D-02, -3.9D-14, 4.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.305070 1 O s 2 -0.799012 1 O s @@ -120190,13 +121070,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.346193 1 O pz 15 -0.284996 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.168943D+00 - MO Center= 1.4D-03, -3.4D-12, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.4D-03, 1.4D-12, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035657 1 O py 4 -0.963267 1 O py Vector 11 Occ=0.000000D+00 E= 1.170355D+00 - MO Center= 1.0D-01, 3.4D-12, 1.5D-01, r^2= 1.1D+00 + MO Center= 1.0D-01, -1.4D-12, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.848293 1 O s 5 -0.790680 1 O pz @@ -120206,7 +121086,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.226650 3 H s 7 0.152878 1 O px Vector 12 Occ=0.000000D+00 E= 1.388934D+00 - MO Center= -4.2D-03, 2.4D-15, 4.6D-02, r^2= 1.4D+00 + MO Center= -4.2D-03, -9.5D-16, 4.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.550188 1 O px 3 -1.039297 1 O px @@ -120214,7 +121094,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.164376 1 O s 18 0.162103 3 H s Vector 13 Occ=0.000000D+00 E= 1.421248D+00 - MO Center= 6.3D-02, 9.7D-15, -4.0D-01, r^2= 1.4D+00 + MO Center= 6.3D-02, 2.7D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.674752 1 O s 2 -1.476224 1 O s @@ -120224,13 +121104,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.328152 1 O dyy 16 -0.256963 2 H s Vector 14 Occ=0.000000D+00 E= 2.027648D+00 - MO Center= 7.6D-05, 3.5D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 7.6D-05, -3.8D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730468 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.030001D+00 - MO Center= 8.9D-04, -1.9D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 8.9D-04, 1.5D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.016026 1 O dzz 10 -0.513972 1 O dxx @@ -120243,9 +121123,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.944782300199 0.000000000000 -0.105573840651 - 0.000000000000 6.203090029249 0.000000000000 - -0.105573840651 0.000000000000 4.258307729050 + 1.944782299948 0.000000000000 -0.105573840896 + 0.000000000000 6.203090029138 0.000000000000 + -0.105573840896 0.000000000000 4.258307729190 Mulliken analysis of the total density -------------------------------------- @@ -120261,17 +121141,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.011909 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.842097 0.000000 0.036512 2 2 0 0 -2.945339 0.000000 4.225171 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.036132 0.000000 0.099623 2 0 2 0 -5.355436 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.530043 0.000000 1.738488 NWChem Property Module @@ -120288,17 +121168,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8421816209 A.U. DMX -0.0119086176 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8420974216 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8421816209 A.U. - Dipole moment 2.1406283404 Debye(s) + Dipole moment 2.1406283403 Debye(s) DMX -0.0302689155 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1404143254 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1404143253 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1406283404 DEBYE(S) + Total dipole 2.1406283403 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -120316,8 +121196,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -120331,7 +121211,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 68.1s + Forming initial guess at 132.9s Loading old vectors from job with title : @@ -120339,7 +121219,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 68.1s + Starting SCF solution at 132.9s @@ -120354,75 +121234,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0070830272 8.04D-02 3.57D-02 63.9 - 2 -76.0075108388 2.59D-03 1.59D-03 63.9 - 3 -76.0075118277 2.06D-06 1.22D-06 64.0 - 4 -76.0075118277 4.01D-08 1.49D-08 64.0 + 1 -76.0070830272 8.04D-02 3.57D-02 129.9 + 2 -76.0075108388 2.59D-03 1.59D-03 130.0 + 3 -76.0075118277 2.06D-06 1.22D-06 130.1 + 4 -76.0075118277 4.01D-08 1.49D-08 130.2 Final RHF results ------------------ - Total SCF energy = -76.007511827678 - One-electron energy = -123.238912109432 - Two-electron energy = 37.952431443347 - Nuclear repulsion energy = 9.278968838406 + Total SCF energy = -76.007511827672 + One-electron energy = -123.238912109974 + Two-electron energy = 37.952431443587 + Nuclear repulsion energy = 9.278968838715 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5518 - 2 -1.3386 - 3 -0.7314 - 4 -0.5511 - 5 -0.4941 - 6 0.2134 - 7 0.3076 - 8 1.0761 - 9 1.1068 - 10 1.1628 - 11 1.1709 - 12 1.3939 - 13 1.4056 - 14 2.0228 - 15 2.0490 + 1 -20.5518 + 2 -1.3386 + 3 -0.7314 + 4 -0.5511 + 5 -0.4941 + 6 0.2134 + 7 0.3076 + 8 1.0761 + 9 1.1068 + 10 1.1628 + 11 1.1709 + 12 1.3939 + 13 1.4056 + 14 2.0228 + 15 2.0490 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.338638D+00 - MO Center= 1.5D-02, 3.4D-15, -4.5D-02, r^2= 5.1D-01 + MO Center= 1.5D-02, -9.4D-15, -4.5D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477068 1 O s 6 0.439124 1 O s 1 -0.210516 1 O s Vector 3 Occ=2.000000D+00 E=-7.313827D-01 - MO Center= -1.6D-02, -3.5D-14, -8.8D-02, r^2= 7.7D-01 + MO Center= -1.6D-02, 6.5D-15, -8.8D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.505265 1 O px 7 0.297004 1 O px 18 0.239169 3 H s 16 -0.233117 2 H s Vector 4 Occ=2.000000D+00 E=-5.510724D-01 - MO Center= -5.7D-03, -4.6D-15, 1.8D-01, r^2= 6.8D-01 + MO Center= -5.7D-03, 3.8D-14, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.568912 1 O pz 9 0.423400 1 O pz 6 0.303898 1 O s Vector 5 Occ=2.000000D+00 E=-4.941448D-01 - MO Center= 2.4D-03, -9.5D-15, 8.9D-02, r^2= 6.0D-01 + MO Center= 2.4D-03, 9.3D-14, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637829 1 O py 8 0.513489 1 O py Vector 6 Occ=0.000000D+00 E= 2.134113D-01 - MO Center= -9.6D-02, 4.1D-14, -5.5D-01, r^2= 2.7D+00 + MO Center= -9.6D-02, -8.5D-14, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.459926 1 O s 17 -1.099469 2 H s @@ -120437,7 +121317,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.864425 1 O px 3 -0.319059 1 O px Vector 8 Occ=0.000000D+00 E= 1.076089D+00 - MO Center= -4.4D-01, -1.2D-14, -1.2D-01, r^2= 1.2D+00 + MO Center= -4.4D-01, 5.7D-15, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.181923 2 H s 17 -0.628077 2 H s @@ -120446,7 +121326,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.205779 1 O s 9 0.174249 1 O pz Vector 9 Occ=0.000000D+00 E= 1.106830D+00 - MO Center= 2.7D-01, -2.7D-14, -1.9D-01, r^2= 1.3D+00 + MO Center= 2.7D-01, 1.4D-14, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.148652 3 H s 19 -0.528146 3 H s @@ -120456,7 +121336,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.234008 1 O dyy 12 -0.200687 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.162776D+00 - MO Center= 8.6D-02, -4.3D-13, 5.0D-01, r^2= 9.6D-01 + MO Center= 8.6D-02, -8.8D-14, 5.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.354575 1 O s 5 -0.852308 1 O pz @@ -120466,13 +121346,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.151250 2 H s Vector 11 Occ=0.000000D+00 E= 1.170916D+00 - MO Center= 1.4D-03, 4.6D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.4D-03, -9.5D-16, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035154 1 O py 4 -0.963924 1 O py Vector 12 Occ=0.000000D+00 E= 1.393895D+00 - MO Center= -2.2D-01, 2.8D-15, 2.0D-02, r^2= 1.3D+00 + MO Center= -2.2D-01, 2.0D-15, 2.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.515799 1 O px 6 -1.112047 1 O s @@ -120482,7 +121362,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.158834 1 O pz Vector 13 Occ=0.000000D+00 E= 1.405597D+00 - MO Center= 2.7D-01, 6.7D-15, -3.6D-01, r^2= 1.4D+00 + MO Center= 2.7D-01, 2.8D-14, -3.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.546966 1 O s 2 -1.456421 1 O s @@ -120492,13 +121372,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.394786 1 O dzz 13 -0.367101 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.022783D+00 - MO Center= 3.6D-04, 3.5D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 3.6D-04, -4.0D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731236 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.048954D+00 - MO Center= 9.2D-04, -2.1D-15, 1.5D-01, r^2= 6.2D-01 + MO Center= 9.2D-04, 1.4D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013709 1 O dzz 13 -0.538044 1 O dyy @@ -120511,9 +121391,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.647780590533 0.000000000000 -0.103612221336 - 0.000000000000 6.243859915487 0.000000000000 - -0.103612221336 0.000000000000 4.596079324953 + 1.647780590322 0.000000000000 -0.103612221574 + 0.000000000000 6.243859915108 0.000000000000 + -0.103612221574 0.000000000000 4.596079324786 Mulliken analysis of the total density -------------------------------------- @@ -120532,14 +121412,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.013735 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.794635 0.000000 0.109536 2 2 0 0 -2.731232 0.000000 4.560320 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.037390 0.000000 0.097901 2 0 2 0 -5.356354 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.664336 0.000000 1.474088 NWChem Property Module @@ -120556,15 +121436,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7947534059 A.U. DMX -0.0137346903 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7946347176 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7947534059 A.U. Dipole moment 2.0200769311 Debye(s) - DMX -0.0349103644 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0197752534 DMZEFC 0.0000000000 + DMX -0.0349103645 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0197752533 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.0200769311 DEBYE(S) @@ -120584,8 +121464,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -120599,7 +121479,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 68.2s + Forming initial guess at 133.3s Loading old vectors from job with title : @@ -120607,7 +121487,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 68.2s + Starting SCF solution at 133.3s @@ -120622,75 +121502,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0027856458 8.21D-02 3.61D-02 64.0 - 2 -76.0032213453 4.52D-03 1.88D-03 64.1 - 3 -76.0032235138 1.73D-05 6.86D-06 64.1 - 4 -76.0032235138 4.15D-08 2.30D-08 64.2 + 1 -76.0027856458 8.21D-02 3.61D-02 130.2 + 2 -76.0032213453 4.52D-03 1.88D-03 130.3 + 3 -76.0032235138 1.73D-05 6.86D-06 130.4 + 4 -76.0032235138 4.15D-08 2.30D-08 130.5 Final RHF results ------------------ - Total SCF energy = -76.003223513823 - One-electron energy = -123.185585178222 - Two-electron energy = 37.945723779731 - Nuclear repulsion energy = 9.236637884668 + Total SCF energy = -76.003223513820 + One-electron energy = -123.185585179122 + Two-electron energy = 37.945723780119 + Nuclear repulsion energy = 9.236637885183 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5480 - 2 -1.3318 - 3 -0.7388 - 4 -0.5377 - 5 -0.4908 - 6 0.2118 - 7 0.3071 - 8 1.0528 - 9 1.1275 - 10 1.1650 - 11 1.1731 - 12 1.3897 - 13 1.4032 - 14 2.0191 - 15 2.0665 + 1 -20.5480 + 2 -1.3318 + 3 -0.7388 + 4 -0.5377 + 5 -0.4908 + 6 0.2118 + 7 0.3071 + 8 1.0528 + 9 1.1275 + 10 1.1650 + 11 1.1731 + 12 1.3897 + 13 1.4032 + 14 2.0191 + 15 2.0665 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.331765D+00 - MO Center= 1.6D-02, 2.3D-15, -3.6D-02, r^2= 5.1D-01 + MO Center= 1.6D-02, -8.1D-15, -3.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477623 1 O s 6 0.442989 1 O s 1 -0.211113 1 O s Vector 3 Occ=2.000000D+00 E=-7.387902D-01 - MO Center= -1.7D-02, -3.5D-14, -8.0D-02, r^2= 7.7D-01 + MO Center= -1.7D-02, 6.5D-15, -8.0D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502788 1 O px 7 0.294185 1 O px 18 0.240495 3 H s 16 -0.235305 2 H s Vector 4 Occ=2.000000D+00 E=-5.377129D-01 - MO Center= -5.2D-03, -6.5D-15, 1.7D-01, r^2= 6.7D-01 + MO Center= -5.2D-03, 4.0D-14, 1.7D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575909 1 O pz 9 0.435996 1 O pz 6 0.288053 1 O s Vector 5 Occ=2.000000D+00 E=-4.908434D-01 - MO Center= 2.5D-03, -3.4D-15, 8.5D-02, r^2= 6.1D-01 + MO Center= 2.5D-03, 8.6D-14, 8.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636776 1 O py 8 0.514698 1 O py Vector 6 Occ=0.000000D+00 E= 2.117868D-01 - MO Center= -1.0D-01, 3.9D-14, -4.9D-01, r^2= 2.8D+00 + MO Center= -1.0D-01, -8.1D-14, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.463957 1 O s 17 -1.099088 2 H s @@ -120698,14 +121578,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.189533 1 O pz Vector 7 Occ=0.000000D+00 E= 3.071113D-01 - MO Center= 1.1D-01, -5.0D-15, -5.3D-01, r^2= 2.9D+00 + MO Center= 1.1D-01, -5.1D-15, -5.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.462031 3 H s 17 -1.312163 2 H s 7 -0.879196 1 O px 3 -0.315796 1 O px Vector 8 Occ=0.000000D+00 E= 1.052792D+00 - MO Center= -2.4D-01, -4.7D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= -2.4D-01, 1.6D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.022680 2 H s 18 0.671830 3 H s @@ -120714,7 +121594,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.173970 1 O dyy 10 0.172636 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.127524D+00 - MO Center= 7.3D-02, -3.0D-15, 4.5D-02, r^2= 1.3D+00 + MO Center= 7.3D-02, -7.8D-16, 4.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.003092 3 H s 7 -0.729804 1 O px @@ -120723,7 +121603,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.243988 1 O pz 3 -0.163290 1 O px Vector 10 Occ=0.000000D+00 E= 1.165007D+00 - MO Center= 8.7D-02, -3.0D-13, 5.4D-01, r^2= 9.7D-01 + MO Center= 8.7D-02, -1.5D-13, 5.4D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.385996 1 O s 5 -0.850107 1 O pz @@ -120732,13 +121612,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.239794 1 O dzz 13 -0.208628 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.173108D+00 - MO Center= 1.4D-03, 3.4D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.4D-03, 7.0D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034613 1 O py 4 -0.964623 1 O py Vector 12 Occ=0.000000D+00 E= 1.389662D+00 - MO Center= -2.7D-01, 6.0D-15, -3.3D-01, r^2= 1.5D+00 + MO Center= -2.7D-01, 2.9D-14, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.481983 1 O s 2 -1.452729 1 O s @@ -120748,7 +121628,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.398502 1 O dzz 13 -0.387677 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.403187D+00 - MO Center= 3.2D-01, 3.3D-15, 2.9D-02, r^2= 1.3D+00 + MO Center= 3.2D-01, 3.1D-15, 2.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.565869 1 O px 6 1.329977 1 O s @@ -120758,13 +121638,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.164120 1 O pz 13 -0.156509 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.019145D+00 - MO Center= 5.5D-04, 3.5D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 5.5D-04, -4.4D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731611 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.066459D+00 - MO Center= 1.0D-03, -3.1D-15, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.0D-03, 1.3D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000319 1 O dzz 13 -0.619188 1 O dyy @@ -120777,9 +121657,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.375384016313 0.000000000000 -0.101650602157 - 0.000000000000 6.322128662957 0.000000000000 - -0.101650602157 0.000000000000 4.946744646644 + 1.375384016137 0.000000000000 -0.101650602389 + 0.000000000000 6.322128662283 0.000000000000 + -0.101650602389 0.000000000000 4.946744646147 Mulliken analysis of the total density -------------------------------------- @@ -120795,17 +121675,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.015689 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.744768 0.000000 0.182560 2 2 0 0 -2.514212 0.000000 4.908263 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.038735 0.000000 0.096179 2 0 2 0 -5.362974 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.793810 0.000000 1.232747 NWChem Property Module @@ -120821,18 +121701,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.7449335545 A.U. - DMX -0.0156892763 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0156892764 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7447683178 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7449335545 A.U. - Dipole moment 1.8934465427 Debye(s) - DMX -0.0398784641 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8930265498 DMZEFC 0.0000000000 + Dipole moment 1.8934465426 Debye(s) + DMX -0.0398784642 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8930265497 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8934465427 DEBYE(S) + Total dipole 1.8934465426 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -120850,8 +121730,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -120865,7 +121745,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 68.4s + Forming initial guess at 133.6s Loading old vectors from job with title : @@ -120873,7 +121753,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 68.4s + Starting SCF solution at 133.6s @@ -120888,75 +121768,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9966327411 8.46D-02 4.11D-02 64.2 - 2 -75.9970977121 6.11D-03 3.17D-03 64.2 - 3 -75.9971022578 2.19D-05 8.23D-06 64.2 - 4 -75.9971022578 4.71D-08 2.14D-08 64.3 + 1 -75.9966327411 8.46D-02 4.11D-02 130.5 + 2 -75.9970977121 6.11D-03 3.17D-03 130.6 + 3 -75.9971022578 2.19D-05 8.23D-06 130.7 + 4 -75.9971022578 4.71D-08 2.14D-08 130.8 Final RHF results ------------------ - Total SCF energy = -75.997102257778 - One-electron energy = -123.086051777746 - Two-electron energy = 37.921016945113 - Nuclear repulsion energy = 9.167932574855 + Total SCF energy = -75.997102257779 + One-electron energy = -123.086051779011 + Two-electron energy = 37.921016945650 + Nuclear repulsion energy = 9.167932575582 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5442 - 2 -1.3236 - 3 -0.7428 - 4 -0.5244 - 5 -0.4870 - 6 0.2083 - 7 0.3060 - 8 1.0104 - 9 1.1633 - 10 1.1726 - 11 1.1756 - 12 1.3789 - 13 1.4111 - 14 2.0170 - 15 2.0818 + 1 -20.5442 + 2 -1.3236 + 3 -0.7428 + 4 -0.5244 + 5 -0.4870 + 6 0.2083 + 7 0.3060 + 8 1.0104 + 9 1.1633 + 10 1.1726 + 11 1.1756 + 12 1.3789 + 13 1.4111 + 14 2.0170 + 15 2.0818 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.323612D+00 - MO Center= 1.6D-02, 1.1D-15, -2.6D-02, r^2= 5.2D-01 + MO Center= 1.6D-02, -6.7D-15, -2.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477921 1 O s 6 0.447429 1 O s 1 -0.211636 1 O s Vector 3 Occ=2.000000D+00 E=-7.427720D-01 - MO Center= -1.7D-02, -3.5D-14, -7.0D-02, r^2= 7.9D-01 + MO Center= -1.7D-02, 6.5D-15, -7.0D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500012 1 O px 7 0.292821 1 O px 18 0.241282 3 H s 16 -0.236709 2 H s Vector 4 Occ=2.000000D+00 E=-5.243844D-01 - MO Center= -4.6D-03, -8.9D-15, 1.7D-01, r^2= 6.7D-01 + MO Center= -4.6D-03, 4.3D-14, 1.7D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.582528 1 O pz 9 0.448628 1 O pz 6 0.270538 1 O s Vector 5 Occ=2.000000D+00 E=-4.870335D-01 - MO Center= 2.5D-03, 4.0D-15, 8.2D-02, r^2= 6.1D-01 + MO Center= 2.5D-03, 7.7D-14, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635645 1 O py 8 0.515989 1 O py Vector 6 Occ=0.000000D+00 E= 2.083387D-01 - MO Center= -1.1D-01, 3.8D-14, -4.3D-01, r^2= 2.8D+00 + MO Center= -1.1D-01, -7.7D-14, -4.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.458919 1 O s 17 -1.092588 2 H s @@ -120971,7 +121851,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.892395 1 O px 3 -0.313300 1 O px Vector 8 Occ=0.000000D+00 E= 1.010412D+00 - MO Center= -1.5D-01, -4.9D-14, -3.7D-01, r^2= 1.2D+00 + MO Center= -1.5D-01, 1.2D-14, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.937544 2 H s 18 0.766581 3 H s @@ -120980,7 +121860,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.151075 1 O s Vector 9 Occ=0.000000D+00 E= 1.163338D+00 - MO Center= -1.8D-01, -1.1D-13, 2.4D-01, r^2= 1.2D+00 + MO Center= -1.8D-01, -9.6D-14, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.760412 1 O s 18 0.694623 3 H s @@ -120990,7 +121870,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.324603 1 O dxz 17 0.200409 2 H s Vector 10 Occ=0.000000D+00 E= 1.172631D+00 - MO Center= 2.4D-01, -2.3D-13, 3.1D-01, r^2= 1.1D+00 + MO Center= 2.4D-01, 2.2D-14, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.082923 1 O s 18 -0.666521 3 H s @@ -121000,13 +121880,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.301507 1 O dxz 10 -0.220074 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.175573D+00 - MO Center= 1.4D-03, 3.7D-13, 9.5D-02, r^2= 1.1D+00 + MO Center= 1.4D-03, -6.5D-15, 9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034026 1 O py 4 -0.965373 1 O py Vector 12 Occ=0.000000D+00 E= 1.378904D+00 - MO Center= -1.1D-01, 8.0D-15, -3.6D-01, r^2= 1.6D+00 + MO Center= -1.1D-01, 3.0D-14, -3.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.676591 1 O s 2 -1.556332 1 O s @@ -121016,7 +121896,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.436570 1 O dzz 7 -0.245547 1 O px Vector 13 Occ=0.000000D+00 E= 1.411138D+00 - MO Center= 1.6D-01, 2.8D-15, 1.2D-01, r^2= 1.4D+00 + MO Center= 1.6D-01, 7.7D-17, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.722227 1 O px 19 -1.051527 3 H s @@ -121024,13 +121904,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.595970 1 O s 2 -0.249031 1 O s Vector 14 Occ=0.000000D+00 E= 2.016969D+00 - MO Center= 6.8D-04, 3.5D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= 6.8D-04, -4.6D-15, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731815 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.081800D+00 - MO Center= 1.1D-03, -2.7D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.1D-03, 1.1D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.980784 1 O dzz 13 -0.684377 1 O dyy @@ -121043,9 +121923,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.127592577537 0.000000000000 -0.099688983114 - 0.000000000000 6.437896271659 0.000000000000 - -0.099688983114 0.000000000000 5.310303694122 + 1.127592577394 0.000000000000 -0.099688983341 + 0.000000000000 6.437896270664 0.000000000000 + -0.099688983341 0.000000000000 5.310303693270 Mulliken analysis of the total density -------------------------------------- @@ -121061,17 +121941,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.017777 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.692064 0.000000 0.255584 2 2 0 0 -2.292364 0.000000 5.268999 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.040144 0.000000 0.094457 2 0 2 0 -5.375224 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.917992 0.000000 1.014466 NWChem Property Module @@ -121086,17 +121966,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6922927066 A.U. - DMX -0.0177768522 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6920644299 DMZEFC 0.0000000000 + Dipole moment 0.6922927065 A.U. + DMX -0.0177768523 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6920644298 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6922927066 A.U. + Total dipole 0.6922927065 A.U. Dipole moment 1.7596458420 Debye(s) - DMX -0.0451845929 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7590656162 DMZEFC 0.0000000000 + DMX -0.0451845930 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.7590656161 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.7596458420 DEBYE(S) @@ -121116,8 +121996,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -121131,7 +122011,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 68.5s + Forming initial guess at 133.9s Loading old vectors from job with title : @@ -121139,7 +122019,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 68.5s + Starting SCF solution at 133.9s @@ -121154,75 +122034,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9888063348 8.75D-02 4.23D-02 64.3 - 2 -75.9893190145 7.10D-03 4.01D-03 64.3 - 3 -75.9893262691 2.65D-05 1.52D-05 64.4 - 4 -75.9893262692 8.51D-08 3.18D-08 64.4 + 1 -75.9888063348 8.75D-02 4.23D-02 130.8 + 2 -75.9893190145 7.10D-03 4.01D-03 130.9 + 3 -75.9893262691 2.65D-05 1.52D-05 130.9 + 4 -75.9893262692 8.51D-08 3.18D-08 131.0 Final RHF results ------------------ - Total SCF energy = -75.989326269152 - One-electron energy = -122.943498647470 - Two-electron energy = 37.879837145044 - Nuclear repulsion energy = 9.074335233274 + Total SCF energy = -75.989326269163 + One-electron energy = -122.943498649107 + Two-electron energy = 37.879837145730 + Nuclear repulsion energy = 9.074335234214 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5405 - 2 -1.3142 - 3 -0.7432 - 4 -0.5113 - 5 -0.4827 - 6 0.2030 - 7 0.3045 - 8 0.9699 - 9 1.1731 - 10 1.1784 - 11 1.2044 - 12 1.3680 - 13 1.4253 - 14 2.0164 - 15 2.0950 + 1 -20.5405 + 2 -1.3142 + 3 -0.7432 + 4 -0.5113 + 5 -0.4827 + 6 0.2030 + 7 0.3045 + 8 0.9699 + 9 1.1731 + 10 1.1784 + 11 1.2044 + 12 1.3680 + 13 1.4253 + 14 2.0164 + 15 2.0950 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.314234D+00 - MO Center= 1.6D-02, -1.1D-16, -1.6D-02, r^2= 5.2D-01 + MO Center= 1.6D-02, -4.9D-15, -1.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477975 1 O s 6 0.452231 1 O s 1 -0.212079 1 O s Vector 3 Occ=2.000000D+00 E=-7.432436D-01 - MO Center= -1.7D-02, -3.5D-14, -5.9D-02, r^2= 8.0D-01 + MO Center= -1.7D-02, 6.4D-15, -5.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496812 1 O px 7 0.293028 1 O px 18 0.241467 3 H s 16 -0.237353 2 H s Vector 4 Occ=2.000000D+00 E=-5.112953D-01 - MO Center= -4.0D-03, -1.2D-14, 1.6D-01, r^2= 6.7D-01 + MO Center= -4.0D-03, 4.7D-14, 1.6D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.588834 1 O pz 9 0.461138 1 O pz 6 0.251170 1 O s Vector 5 Occ=2.000000D+00 E=-4.826760D-01 - MO Center= 2.5D-03, 1.3D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 2.5D-03, 6.5D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634430 1 O py 8 0.517367 1 O py Vector 6 Occ=0.000000D+00 E= 2.029653D-01 - MO Center= -1.1D-01, 3.5D-14, -3.7D-01, r^2= 2.8D+00 + MO Center= -1.1D-01, -7.2D-14, -3.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.445193 1 O s 17 -1.079850 2 H s @@ -121230,14 +122110,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.170788 1 O pz Vector 7 Occ=0.000000D+00 E= 3.045318D-01 - MO Center= 1.2D-01, -5.2D-15, -4.3D-01, r^2= 3.1D+00 + MO Center= 1.2D-01, -5.1D-15, -4.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.435111 3 H s 17 -1.283306 2 H s 7 -0.903788 1 O px 3 -0.311743 1 O px Vector 8 Occ=0.000000D+00 E= 9.699199D-01 - MO Center= -1.2D-01, -4.9D-14, -3.5D-01, r^2= 1.3D+00 + MO Center= -1.2D-01, 9.9D-15, -3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.899178 2 H s 18 0.784045 3 H s @@ -121246,7 +122126,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.166310 1 O s Vector 9 Occ=0.000000D+00 E= 1.173056D+00 - MO Center= -4.2D-02, -4.1D-13, 4.9D-01, r^2= 1.0D+00 + MO Center= -4.2D-02, -2.2D-13, 4.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.183439 1 O s 9 0.890193 1 O pz @@ -121255,13 +122135,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.201732 1 O dyy 19 -0.163248 3 H s Vector 10 Occ=0.000000D+00 E= 1.178366D+00 - MO Center= 1.4D-03, 4.5D-13, 9.0D-02, r^2= 1.1D+00 + MO Center= 1.4D-03, 1.6D-13, 9.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033390 1 O py 4 -0.966176 1 O py Vector 11 Occ=0.000000D+00 E= 1.204404D+00 - MO Center= 7.3D-02, -1.5D-14, 8.2D-03, r^2= 1.3D+00 + MO Center= 7.3D-02, -1.3D-14, 8.2D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.933099 3 H s 16 -0.810265 2 H s @@ -121270,7 +122150,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.364456 1 O px 6 -0.341704 1 O s Vector 12 Occ=0.000000D+00 E= 1.367960D+00 - MO Center= -3.3D-02, 1.3D-14, -3.3D-01, r^2= 1.6D+00 + MO Center= -3.3D-02, 2.6D-14, -3.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.698744 1 O s 2 -1.584806 1 O s @@ -121280,7 +122160,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.433960 1 O pz Vector 13 Occ=0.000000D+00 E= 1.425280D+00 - MO Center= 8.6D-02, 2.2D-15, 1.9D-01, r^2= 1.3D+00 + MO Center= 8.6D-02, 1.7D-16, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.823017 1 O px 3 -0.996916 1 O px @@ -121288,13 +122168,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.339724 1 O s 12 0.202609 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.016443D+00 - MO Center= 7.8D-04, 3.6D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= 7.8D-04, -4.9D-15, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731931 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.094996D+00 - MO Center= 1.2D-03, -3.1D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.2D-03, 9.4D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.959023 1 O dzz 13 -0.735269 1 O dyy @@ -121307,9 +122187,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.904406274207 0.000000000000 -0.097727364208 - 0.000000000000 6.591162741593 0.000000000000 - -0.097727364208 0.000000000000 5.686756467386 + 0.904406274093 0.000000000000 -0.097727364428 + 0.000000000000 6.591162740251 0.000000000000 + -0.097727364428 0.000000000000 5.686756466158 Mulliken analysis of the total density -------------------------------------- @@ -121325,17 +122205,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.019994 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.636057 0.000000 0.328608 2 2 0 0 -2.063650 0.000000 5.642529 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.041586 0.000000 0.092735 2 0 2 0 -5.392852 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.036286 0.000000 0.819243 NWChem Property Module @@ -121350,16 +122230,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6363709725 A.U. - DMX -0.0199939099 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 0.6363709724 A.U. + DMX -0.0199939100 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6360568042 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6363709725 A.U. + Total dipole 0.6363709724 A.U. Dipole moment 1.6175058975 Debye(s) - DMX -0.0508198341 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0508198342 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.6167073554 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.6175058975 DEBYE(S) @@ -121380,8 +122260,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -121395,7 +122275,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 68.7s + Forming initial guess at 134.2s Loading old vectors from job with title : @@ -121403,7 +122283,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 68.7s + Starting SCF solution at 134.2s @@ -121418,75 +122298,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9794673268 9.06D-02 4.29D-02 64.5 - 2 -75.9800418611 7.99D-03 4.41D-03 64.5 - 3 -75.9800524468 3.42D-05 1.91D-05 64.5 - 4 -75.9800524469 2.37D-08 9.02D-09 64.6 + 1 -75.9794673268 9.06D-02 4.29D-02 131.1 + 2 -75.9800418611 7.99D-03 4.41D-03 131.1 + 3 -75.9800524468 3.42D-05 1.91D-05 131.2 + 4 -75.9800524469 2.37D-08 9.02D-09 131.3 Final RHF results ------------------ - Total SCF energy = -75.980052446856 - One-electron energy = -122.761966993570 - Two-electron energy = 37.823972119629 - Nuclear repulsion energy = 8.957942427085 + Total SCF energy = -75.980052446858 + One-electron energy = -122.761966995226 + Two-electron energy = 37.823972120352 + Nuclear repulsion energy = 8.957942428016 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5367 - 2 -1.3037 - 3 -0.7402 - 4 -0.4986 - 5 -0.4777 - 6 0.1956 - 7 0.3027 - 8 0.9340 - 9 1.1785 - 10 1.1815 - 11 1.2314 - 12 1.3568 - 13 1.4499 - 14 2.0177 - 15 2.1064 + 1 -20.5367 + 2 -1.3037 + 3 -0.7402 + 4 -0.4986 + 5 -0.4777 + 6 0.1956 + 7 0.3027 + 8 0.9340 + 9 1.1785 + 10 1.1815 + 11 1.2314 + 12 1.3568 + 13 1.4499 + 14 2.0177 + 15 2.1064 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.303713D+00 - MO Center= 1.6D-02, -1.6D-15, -5.9D-03, r^2= 5.3D-01 + MO Center= 1.6D-02, -2.7D-15, -5.9D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477801 1 O s 6 0.457257 1 O s 1 -0.212446 1 O s Vector 3 Occ=2.000000D+00 E=-7.402497D-01 - MO Center= -1.7D-02, -3.5D-14, -4.8D-02, r^2= 8.2D-01 + MO Center= -1.7D-02, 6.4D-15, -4.8D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493085 1 O px 7 0.294816 1 O px 18 0.241028 3 H s 16 -0.237270 2 H s Vector 4 Occ=2.000000D+00 E=-4.986422D-01 - MO Center= -3.3D-03, -1.7D-14, 1.5D-01, r^2= 6.6D-01 + MO Center= -3.3D-03, 5.3D-14, 1.5D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.594866 1 O pz 9 0.473311 1 O pz 6 0.229787 1 O s Vector 5 Occ=2.000000D+00 E=-4.777496D-01 - MO Center= 2.5D-03, 2.5D-14, 7.5D-02, r^2= 6.1D-01 + MO Center= 2.5D-03, 4.8D-14, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633135 1 O py 8 0.518824 1 O py Vector 6 Occ=0.000000D+00 E= 1.956357D-01 - MO Center= -1.2D-01, 3.3D-14, -3.1D-01, r^2= 2.9D+00 + MO Center= -1.2D-01, -6.6D-14, -3.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.423300 1 O s 17 -1.061133 2 H s @@ -121494,14 +122374,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.159800 1 O pz Vector 7 Occ=0.000000D+00 E= 3.026991D-01 - MO Center= 1.3D-01, -5.2D-15, -3.8D-01, r^2= 3.2D+00 + MO Center= 1.3D-01, -5.0D-15, -3.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.417374 3 H s 17 -1.267257 2 H s 7 -0.913120 1 O px 3 -0.311256 1 O px Vector 8 Occ=0.000000D+00 E= 9.340478D-01 - MO Center= -1.0D-01, -5.1D-14, -3.1D-01, r^2= 1.4D+00 + MO Center= -1.0D-01, 1.1D-14, -3.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.874578 2 H s 18 0.785369 3 H s @@ -121510,7 +122390,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.187709 1 O s Vector 9 Occ=0.000000D+00 E= 1.178480D+00 - MO Center= -1.6D-02, -6.5D-13, 4.6D-01, r^2= 1.0D+00 + MO Center= -1.6D-02, -2.9D-13, 4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.089939 1 O s 9 0.919893 1 O pz @@ -121519,13 +122399,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.187491 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.181529D+00 - MO Center= 1.5D-03, 6.8D-13, 8.6D-02, r^2= 1.1D+00 + MO Center= 1.5D-03, 2.3D-13, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032708 1 O py 4 -0.967030 1 O py Vector 11 Occ=0.000000D+00 E= 1.231438D+00 - MO Center= 2.1D-02, -8.5D-15, -4.0D-02, r^2= 1.3D+00 + MO Center= 2.1D-02, -6.3D-15, -4.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.908177 3 H s 16 -0.816101 2 H s @@ -121534,7 +122414,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.309327 1 O s 7 -0.255675 1 O px Vector 12 Occ=0.000000D+00 E= 1.356779D+00 - MO Center= 2.0D-02, 2.0D-14, -3.0D-01, r^2= 1.7D+00 + MO Center= 2.0D-02, 1.8D-14, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.691635 1 O s 2 -1.599037 1 O s @@ -121544,7 +122424,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.395080 1 O pz Vector 13 Occ=0.000000D+00 E= 1.449871D+00 - MO Center= 4.4D-02, 1.8D-15, 2.5D-01, r^2= 1.3D+00 + MO Center= 4.4D-02, 7.5D-16, 2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.902089 1 O px 3 -0.938365 1 O px @@ -121553,13 +122433,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.265058 3 H s 6 0.203043 1 O s Vector 14 Occ=0.000000D+00 E= 2.017697D+00 - MO Center= 8.6D-04, 3.6D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= 8.6D-04, -5.4D-15, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731997 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106410D+00 - MO Center= 1.3D-03, -3.0D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.3D-03, 7.9D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.937781 1 O dzz 13 -0.774114 1 O dyy @@ -121571,9 +122451,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.705825106322 0.000000000000 -0.095765745438 - 0.000000000000 6.781928072760 0.000000000000 - -0.095765745438 0.000000000000 6.076102966438 + 0.705825105915 0.000000000000 -0.095765745649 + 0.000000000000 6.781928071402 0.000000000000 + -0.095765745649 0.000000000000 6.076102965486 Mulliken analysis of the total density -------------------------------------- @@ -121589,17 +122469,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.022323 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.576304 0.000000 0.401632 2 2 0 0 -1.826203 0.000000 6.028852 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.043013 0.000000 0.091013 2 0 2 0 -5.415437 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.147955 0.000000 0.647080 NWChem Property Module @@ -121614,19 +122494,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5767360208 A.U. - DMX -0.0223232645 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5763038344 DMZEFC 0.0000000000 + Dipole moment 0.5767360207 A.U. + DMX -0.0223232646 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5763038343 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5767360208 A.U. + Total dipole 0.5767360207 A.U. - Dipole moment 1.4659278240 Debye(s) - DMX -0.0567405076 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4648293075 DMZEFC 0.0000000000 + Dipole moment 1.4659278237 Debye(s) + DMX -0.0567405077 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.4648293072 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4659278240 DEBYE(S) + Total dipole 1.4659278237 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -121644,8 +122524,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -121659,7 +122539,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 68.8s + Forming initial guess at 134.5s Loading old vectors from job with title : @@ -121667,7 +122547,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 68.8s + Starting SCF solution at 134.5s @@ -121682,89 +122562,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9687623139 9.35D-02 4.31D-02 64.6 - 2 -75.9694219472 2.86D-03 1.60D-03 64.6 - 3 -75.9694232440 2.81D-06 1.53D-06 64.7 - 4 -75.9694232440 5.45D-08 1.85D-08 64.7 + 1 -75.9687623139 9.35D-02 4.31D-02 131.4 + 2 -75.9694219472 2.86D-03 1.60D-03 131.4 + 3 -75.9694232440 2.81D-06 1.53D-06 131.5 + 4 -75.9694232440 5.45D-08 1.85D-08 131.6 Final RHF results ------------------ - Total SCF energy = -75.969423243969 - One-electron energy = -122.546032740130 - Two-electron energy = 37.755295396862 - Nuclear repulsion energy = 8.821314099299 + Total SCF energy = -75.969423243984 + One-electron energy = -122.546032742077 + Two-electron energy = 37.755295397699 + Nuclear repulsion energy = 8.821314100395 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5327 - 2 -1.2922 - 3 -0.7340 - 4 -0.4866 - 5 -0.4723 - 6 0.1864 - 7 0.3006 - 8 0.9037 - 9 1.1837 - 10 1.1851 - 11 1.2450 - 12 1.3453 - 13 1.4879 - 14 2.0208 - 15 2.1165 + 1 -20.5327 + 2 -1.2922 + 3 -0.7340 + 4 -0.4866 + 5 -0.4723 + 6 0.1864 + 7 0.3006 + 8 0.9037 + 9 1.1837 + 10 1.1851 + 11 1.2450 + 12 1.3453 + 13 1.4879 + 14 2.0208 + 15 2.1165 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.292156D+00 - MO Center= 1.6D-02, -3.1D-15, 3.7D-03, r^2= 5.3D-01 + MO Center= 1.6D-02, 6.2D-16, 3.7D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477419 1 O s 6 0.462446 1 O s 1 -0.212748 1 O s Vector 3 Occ=2.000000D+00 E=-7.339562D-01 - MO Center= -1.7D-02, -3.5D-14, -3.6D-02, r^2= 8.4D-01 + MO Center= -1.7D-02, 6.5D-15, -3.6D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488755 1 O px 7 0.298049 1 O px 18 0.239984 3 H s 16 -0.236520 2 H s Vector 4 Occ=2.000000D+00 E=-4.866027D-01 - MO Center= -2.5D-03, -2.5D-14, 1.4D-01, r^2= 6.6D-01 + MO Center= -2.5D-03, 6.2D-14, 1.4D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.600633 1 O pz 9 0.484898 1 O pz 6 0.206247 1 O s Vector 5 Occ=2.000000D+00 E=-4.722614D-01 - MO Center= 2.4D-03, 4.1D-14, 7.2D-02, r^2= 6.1D-01 + MO Center= 2.4D-03, 2.3D-14, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631776 1 O py 8 0.520342 1 O py Vector 6 Occ=0.000000D+00 E= 1.864163D-01 - MO Center= -1.2D-01, 3.0D-14, -2.5D-01, r^2= 2.9D+00 + MO Center= -1.2D-01, -6.0D-14, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.393906 1 O s 17 -1.037154 2 H s 19 -0.947896 3 H s 9 -0.284116 1 O pz Vector 7 Occ=0.000000D+00 E= 3.006174D-01 - MO Center= 1.3D-01, -5.1D-15, -3.2D-01, r^2= 3.3D+00 + MO Center= 1.3D-01, -4.8D-15, -3.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.396370 3 H s 17 -1.250031 2 H s 7 -0.920158 1 O px 3 -0.311939 1 O px Vector 8 Occ=0.000000D+00 E= 9.037090D-01 - MO Center= -9.8D-02, -5.5D-14, -2.7D-01, r^2= 1.5D+00 + MO Center= -9.8D-02, 1.6D-14, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.856894 2 H s 18 0.782044 3 H s @@ -121773,7 +122653,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.172251 1 O s Vector 9 Occ=0.000000D+00 E= 1.183663D+00 - MO Center= -8.4D-03, -1.1D-12, 4.1D-01, r^2= 1.0D+00 + MO Center= -8.4D-03, -2.1D-13, 4.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.975467 1 O s 9 0.944469 1 O pz @@ -121782,13 +122662,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.169479 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.185087D+00 - MO Center= 1.5D-03, 1.2D-12, 8.1D-02, r^2= 1.1D+00 + MO Center= 1.5D-03, 1.7D-13, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031988 1 O py 4 -0.967923 1 O py Vector 11 Occ=0.000000D+00 E= 1.245028D+00 - MO Center= -1.0D-02, -7.9D-15, -6.8D-02, r^2= 1.4D+00 + MO Center= -1.0D-02, -5.6D-15, -6.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.867168 3 H s 16 -0.794131 2 H s @@ -121797,7 +122677,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.330908 1 O s Vector 12 Occ=0.000000D+00 E= 1.345314D+00 - MO Center= 5.8D-02, 3.2D-14, -2.7D-01, r^2= 1.7D+00 + MO Center= 5.8D-02, -8.1D-16, -2.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.671515 1 O s 2 -1.606586 1 O s @@ -121807,7 +122687,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.351701 1 O pz Vector 13 Occ=0.000000D+00 E= 1.487854D+00 - MO Center= 2.0D-02, 9.3D-16, 3.0D-01, r^2= 1.2D+00 + MO Center= 2.0D-02, 1.9D-15, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.940021 1 O px 3 -0.861159 1 O px @@ -121816,13 +122696,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.405719 3 H s Vector 14 Occ=0.000000D+00 E= 2.020788D+00 - MO Center= 9.2D-04, 3.6D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= 9.2D-04, -5.5D-15, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732032 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.116494D+00 - MO Center= 1.4D-03, -4.4D-15, 9.9D-02, r^2= 6.1D-01 + MO Center= 1.4D-03, 8.0D-15, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.918701 1 O dzz 13 -0.803254 1 O dyy @@ -121834,9 +122714,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.531849073882 0.000000000000 -0.093804126805 - 0.000000000000 7.010192265159 0.000000000000 - -0.093804126805 0.000000000000 6.478343191278 + 0.531849073540 0.000000000000 -0.093804127009 + 0.000000000000 7.010192263464 0.000000000000 + -0.093804127009 0.000000000000 6.478343189924 Mulliken analysis of the total density -------------------------------------- @@ -121852,17 +122732,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.024729 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.512449 0.000000 0.474656 2 2 0 0 -1.578657 0.000000 6.427969 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.044370 0.000000 0.089292 2 0 2 0 -5.442419 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.252142 0.000000 0.497976 NWChem Property Module @@ -121877,19 +122757,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5130456162 A.U. + Dipole moment 0.5130456161 A.U. DMX -0.0247290392 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5124492940 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5124492939 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5130456162 A.U. + Total dipole 0.5130456161 A.U. - Dipole moment 1.3040417396 Debye(s) - DMX -0.0628554230 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3025260283 DMZEFC 0.0000000000 + Dipole moment 1.3040417393 Debye(s) + DMX -0.0628554232 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.3025260280 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3040417396 DEBYE(S) + Total dipole 1.3040417393 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -121907,8 +122787,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -121922,7 +122802,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 69.0s + Forming initial guess at 134.7s Loading old vectors from job with title : @@ -121930,7 +122810,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 69.0s + Starting SCF solution at 134.8s @@ -121945,89 +122825,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9568334785 9.60D-02 4.29D-02 64.7 - 2 -75.9575750825 3.33D-03 1.72D-03 64.8 - 3 -75.9575767819 3.71D-06 2.31D-06 64.8 - 4 -75.9575767819 7.78D-08 3.13D-08 64.8 + 1 -75.9568334786 9.60D-02 4.29D-02 131.7 + 2 -75.9575750825 3.33D-03 1.72D-03 131.7 + 3 -75.9575767820 3.71D-06 2.31D-06 131.8 + 4 -75.9575767820 7.78D-08 3.13D-08 131.9 Final RHF results ------------------ - Total SCF energy = -75.957576781939 - One-electron energy = -122.300456611831 - Two-electron energy = 37.675572147183 - Nuclear repulsion energy = 8.667307682710 + Total SCF energy = -75.957576781968 + One-electron energy = -122.300456614053 + Two-electron energy = 37.675572148123 + Nuclear repulsion energy = 8.667307683962 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5287 - 2 -1.2797 - 3 -0.7246 - 4 -0.4753 - 5 -0.4663 - 6 0.1755 - 7 0.2983 - 8 0.8791 - 9 1.1887 - 10 1.1890 - 11 1.2452 - 12 1.3337 - 13 1.5373 - 14 2.0257 - 15 2.1256 + 1 -20.5287 + 2 -1.2797 + 3 -0.7246 + 4 -0.4753 + 5 -0.4663 + 6 0.1755 + 7 0.2983 + 8 0.8791 + 9 1.1887 + 10 1.1890 + 11 1.2452 + 12 1.3337 + 13 1.5373 + 14 2.0257 + 15 2.1256 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.279709D+00 - MO Center= 1.5D-02, -5.8D-15, 1.3D-02, r^2= 5.4D-01 + MO Center= 1.5D-02, 4.2D-15, 1.3D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476865 1 O s 6 0.467797 1 O s 1 -0.213007 1 O s Vector 3 Occ=2.000000D+00 E=-7.246377D-01 - MO Center= -1.7D-02, -3.5D-14, -2.3D-02, r^2= 8.6D-01 + MO Center= -1.7D-02, 6.5D-15, -2.3D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483780 1 O px 7 0.302443 1 O px 18 0.238398 3 H s 16 -0.235191 2 H s Vector 4 Occ=2.000000D+00 E=-4.753312D-01 - MO Center= -1.7D-03, -3.7D-14, 1.3D-01, r^2= 6.5D-01 + MO Center= -1.7D-03, 7.9D-14, 1.3D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.606111 1 O pz 9 0.495635 1 O pz 6 0.180452 1 O s Vector 5 Occ=2.000000D+00 E=-4.662587D-01 - MO Center= 2.4D-03, 6.9D-14, 6.8D-02, r^2= 6.1D-01 + MO Center= 2.4D-03, -9.6D-15, 6.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.630382 1 O py 8 0.521887 1 O py Vector 6 Occ=0.000000D+00 E= 1.754821D-01 - MO Center= -1.2D-01, 2.8D-14, -2.0D-01, r^2= 2.9D+00 + MO Center= -1.2D-01, -5.5D-14, -2.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.357829 1 O s 17 -1.009043 2 H s 19 -0.923689 3 H s 9 -0.243900 1 O pz Vector 7 Occ=0.000000D+00 E= 2.983233D-01 - MO Center= 1.3D-01, -5.1D-15, -2.7D-01, r^2= 3.3D+00 + MO Center= 1.3D-01, -4.4D-15, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.372030 3 H s 17 -1.231381 2 H s 7 -0.924729 1 O px 3 -0.313854 1 O px Vector 8 Occ=0.000000D+00 E= 8.790623D-01 - MO Center= -9.4D-02, -6.4D-14, -2.3D-01, r^2= 1.6D+00 + MO Center= -9.4D-02, 2.7D-14, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.843769 2 H s 18 0.777663 3 H s @@ -122035,7 +122915,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.231101 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.188693D+00 - MO Center= -4.7D-03, -4.5D-12, 3.7D-01, r^2= 1.1D+00 + MO Center= -4.7D-03, -4.1D-13, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.965815 1 O pz 5 -0.927301 1 O pz @@ -122043,13 +122923,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.158626 1 O dzz 10 -0.151794 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.189035D+00 - MO Center= 1.5D-03, 4.5D-12, 7.6D-02, r^2= 1.1D+00 + MO Center= 1.5D-03, 3.9D-13, 7.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031247 1 O py 4 -0.968836 1 O py Vector 11 Occ=0.000000D+00 E= 1.245218D+00 - MO Center= -2.7D-02, -8.3D-15, -7.2D-02, r^2= 1.4D+00 + MO Center= -2.7D-02, -6.8D-15, -7.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.829142 3 H s 16 -0.768522 2 H s @@ -122058,7 +122938,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.299459 1 O dxz 7 0.175265 1 O px Vector 12 Occ=0.000000D+00 E= 1.333677D+00 - MO Center= 7.8D-02, 5.9D-14, -2.3D-01, r^2= 1.8D+00 + MO Center= 7.8D-02, -2.8D-14, -2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.645163 1 O s 2 -1.610804 1 O s @@ -122068,7 +122948,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.305729 1 O pz Vector 13 Occ=0.000000D+00 E= 1.537287D+00 - MO Center= 8.4D-03, -2.4D-16, 3.2D-01, r^2= 1.2D+00 + MO Center= 8.4D-03, 3.5D-15, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.947968 1 O px 3 -0.795731 1 O px @@ -122077,13 +122957,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.510954 2 H s Vector 14 Occ=0.000000D+00 E= 2.025694D+00 - MO Center= 9.7D-04, 3.7D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 9.7D-04, -5.8D-15, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732047 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.125650D+00 - MO Center= 1.4D-03, -5.5D-15, 9.1D-02, r^2= 6.1D-01 + MO Center= 1.4D-03, 8.4D-15, 9.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.902577 1 O dzz 13 -0.824782 1 O dyy @@ -122095,9 +122975,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.382478176887 0.000000000000 -0.091842508308 - 0.000000000000 7.275955318791 0.000000000000 - -0.091842508308 0.000000000000 6.893477141904 + 0.382478176607 0.000000000000 -0.091842508506 + 0.000000000000 7.275955316732 0.000000000000 + -0.091842508506 0.000000000000 6.893477140125 Mulliken analysis of the total density -------------------------------------- @@ -122113,17 +122993,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.027153 0.000000 -0.024194 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.444279 0.000000 0.547680 2 2 0 0 -1.320527 0.000000 6.839880 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.045590 0.000000 0.087570 2 0 2 0 -5.473141 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.347900 0.000000 0.371930 NWChem Property Module @@ -122138,19 +123018,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4451078376 A.U. + Dipole moment 0.4451078375 A.U. DMX -0.0271530100 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4442788552 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4442788551 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4451078376 A.U. + Total dipole 0.4451078375 A.U. - Dipole moment 1.1313598256 Debye(s) - DMX -0.0690165889 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1292527465 DMZEFC 0.0000000000 + Dipole moment 1.1313598253 Debye(s) + DMX -0.0690165890 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1292527462 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.1313598256 DEBYE(S) + Total dipole 1.1313598253 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -122168,8 +123048,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -122183,7 +123063,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 69.1s + Forming initial guess at 135.0s Loading old vectors from job with title : @@ -122191,7 +123071,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 69.1s + Starting SCF solution at 135.0s @@ -122206,57 +123086,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8103334233 1.22D+00 7.31D-01 64.9 - 2 -75.9183485715 4.49D-01 1.68D-01 64.9 - 3 -75.9329843522 1.82D-01 7.21D-02 64.9 - 4 -75.9359336338 8.05D-03 3.69D-03 64.9 - 5 -75.9359405018 3.72D-05 2.08D-05 65.0 - 6 -75.9359405020 6.09D-08 3.57D-08 65.0 + 1 -75.8103334233 1.22D+00 7.31D-01 132.0 + 2 -75.9183485714 4.49D-01 1.68D-01 132.0 + 3 -75.9329843521 1.82D-01 7.21D-02 132.0 + 4 -75.9359336338 8.05D-03 3.69D-03 132.1 + 5 -75.9359405018 3.72D-05 2.08D-05 132.2 + 6 -75.9359405020 6.09D-08 3.57D-08 132.3 Final RHF results ------------------ - Total SCF energy = -75.935940502007 - One-electron energy = -121.743568671757 - Two-electron energy = 37.202343529633 - Nuclear repulsion energy = 8.605284640117 + Total SCF energy = -75.935940502001 + One-electron energy = -121.743568669599 + Two-electron energy = 37.202343528690 + Nuclear repulsion energy = 8.605284638908 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5945 - 2 -1.3426 - 3 -0.6490 - 4 -0.5750 - 5 -0.5083 - 6 0.1650 - 7 0.2730 - 8 0.9472 - 9 1.0395 - 10 1.1075 - 11 1.1571 - 12 1.3245 - 13 1.4432 - 14 2.0366 - 15 2.0600 + 1 -20.5945 + 2 -1.3426 + 3 -0.6490 + 4 -0.5750 + 5 -0.5083 + 6 0.1650 + 7 0.2730 + 8 0.9472 + 9 1.0395 + 10 1.1075 + 11 1.1571 + 12 1.3245 + 13 1.4432 + 14 2.0366 + 15 2.0600 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.342642D+00 - MO Center= 1.8D-02, 5.5D-15, -9.4D-02, r^2= 5.1D-01 + MO Center= 1.8D-02, -3.7D-15, -9.4D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465988 1 O s 6 0.448040 1 O s 1 -0.205744 1 O s Vector 3 Occ=2.000000D+00 E=-6.490110D-01 - MO Center= 5.4D-03, -9.4D-15, 5.7D-02, r^2= 8.3D-01 + MO Center= 5.4D-03, 5.4D-14, 5.7D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.465369 1 O pz 6 0.405099 1 O s @@ -122264,7 +123144,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.218113 1 O s 16 -0.170631 2 H s Vector 4 Occ=2.000000D+00 E=-5.750137D-01 - MO Center= -5.0D-02, -4.4D-14, -8.9D-02, r^2= 8.1D-01 + MO Center= -5.0D-02, 9.1D-15, -8.9D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.541014 1 O px 7 0.367864 1 O px @@ -122272,13 +123152,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.167326 3 H s Vector 5 Occ=2.000000D+00 E=-5.082556D-01 - MO Center= 5.7D-03, 2.7D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= 5.7D-03, 3.0D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647214 1 O py 8 0.503088 1 O py Vector 6 Occ=0.000000D+00 E= 1.649667D-01 - MO Center= -1.8D-01, 4.9D-14, -8.8D-01, r^2= 1.9D+00 + MO Center= -1.8D-01, -8.8D-14, -8.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.027545 1 O s 17 -0.972590 2 H s @@ -122286,7 +123166,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.317704 1 O pz Vector 7 Occ=0.000000D+00 E= 2.730470D-01 - MO Center= 2.0D-01, -6.5D-15, -7.9D-01, r^2= 2.2D+00 + MO Center= 2.0D-01, -9.6D-15, -7.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.705624 3 H s 17 -1.325503 2 H s @@ -122294,7 +123174,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.320223 1 O s Vector 8 Occ=0.000000D+00 E= 9.472283D-01 - MO Center= -4.4D-01, -3.7D-15, -5.9D-01, r^2= 1.4D+00 + MO Center= -4.4D-01, 7.6D-15, -5.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.235364 2 H s 16 -1.086864 2 H s @@ -122304,7 +123184,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.178282 1 O px Vector 9 Occ=0.000000D+00 E= 1.039489D+00 - MO Center= 2.6D-01, -3.7D-14, -4.8D-01, r^2= 1.3D+00 + MO Center= 2.6D-01, 3.0D-14, -4.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.058710 3 H s 6 1.016452 1 O s @@ -122314,7 +123194,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.201600 1 O px 10 -0.192694 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.107523D+00 - MO Center= 3.2D-02, -2.5D-13, 5.8D-01, r^2= 1.1D+00 + MO Center= 3.2D-02, 2.4D-13, 5.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.077027 1 O s 2 -1.030207 1 O s @@ -122324,13 +123204,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.152627 2 H s Vector 11 Occ=0.000000D+00 E= 1.157074D+00 - MO Center= 4.7D-03, 2.4D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= 4.7D-03, -2.6D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039796 1 O py 4 -0.957679 1 O py Vector 12 Occ=0.000000D+00 E= 1.324478D+00 - MO Center= 3.1D-02, 2.4D-15, 9.8D-02, r^2= 1.4D+00 + MO Center= 3.1D-02, -8.1D-16, 9.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.339971 1 O px 3 -0.992213 1 O px @@ -122338,7 +123218,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.189804 3 H s Vector 13 Occ=0.000000D+00 E= 1.443203D+00 - MO Center= 2.2D-02, 1.4D-14, -7.6D-02, r^2= 1.3D+00 + MO Center= 2.2D-02, 1.9D-14, -7.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.550976 1 O s 9 -1.489214 1 O pz @@ -122348,13 +123228,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.311758 2 H s 10 -0.268513 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.036613D+00 - MO Center= 3.0D-03, -2.9D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= 3.0D-03, 1.3D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.726481 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.059999D+00 - MO Center= 3.9D-03, 4.9D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 3.9D-03, -3.6D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.008288 1 O dxx 13 -0.582888 1 O dyy @@ -122363,13 +123243,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.212128956355 0.000000000000 -0.363800338056 - 0.000000000000 7.243241955233 0.000000000000 - -0.363800338056 0.000000000000 2.031112998878 + 5.212128957410 0.000000000000 -0.363800338332 + 0.000000000000 7.243241957271 0.000000000000 + -0.363800338332 0.000000000000 2.031112999861 Mulliken analysis of the total density -------------------------------------- @@ -122385,17 +123265,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.008733 0.000000 -0.072583 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.133378 0.000000 -0.547680 2 2 0 0 -4.600459 0.000000 2.014674 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.094741 0.000000 0.340195 2 0 2 0 -5.499780 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.341856 0.000000 4.689317 NWChem Property Module @@ -122408,18 +123288,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1334114866 A.U. DMX -0.0087332735 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1333778398 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1334114866 A.U. Dipole moment 2.8808664178 Debye(s) DMX -0.0221979348 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.8807808957 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8808664178 DEBYE(S) @@ -122440,8 +123320,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -122455,7 +123335,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 69.3s + Forming initial guess at 135.4s Loading old vectors from job with title : @@ -122463,7 +123343,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 69.3s + Starting SCF solution at 135.4s @@ -122478,55 +123358,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9511930017 1.25D-01 6.01D-02 65.1 - 2 -75.9527686263 3.10D-03 1.50D-03 65.1 - 3 -75.9527700195 1.80D-06 7.73D-07 65.1 - 4 -75.9527700195 3.85D-08 1.55D-08 65.2 + 1 -75.9511930017 1.25D-01 6.01D-02 132.3 + 2 -75.9527686263 3.10D-03 1.50D-03 132.4 + 3 -75.9527700195 1.80D-06 7.73D-07 132.5 + 4 -75.9527700195 3.85D-08 1.55D-08 132.6 Final RHF results ------------------ - Total SCF energy = -75.952770019505 - One-electron energy = -122.049622392618 - Two-electron energy = 37.345814289819 - Nuclear repulsion energy = 8.751038083294 + Total SCF energy = -75.952770019493 + One-electron energy = -122.049622390561 + Two-electron energy = 37.345814288917 + Nuclear repulsion energy = 8.751038082151 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5893 - 2 -1.3476 - 3 -0.6423 - 4 -0.5921 - 5 -0.5077 - 6 0.1738 - 7 0.2798 - 8 0.9410 - 9 1.0832 - 10 1.1201 - 11 1.1583 - 12 1.3346 - 13 1.4642 - 14 2.0369 - 15 2.0440 + 1 -20.5893 + 2 -1.3476 + 3 -0.6423 + 4 -0.5921 + 5 -0.5077 + 6 0.1738 + 7 0.2798 + 8 0.9410 + 9 1.0832 + 10 1.1201 + 11 1.1583 + 12 1.3346 + 13 1.4642 + 14 2.0369 + 15 2.0440 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.347558D+00 - MO Center= 2.1D-02, 9.1D-15, -9.4D-02, r^2= 5.0D-01 + MO Center= 2.1D-02, 1.9D-14, -9.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466521 1 O s 6 0.444243 1 O s 1 -0.205929 1 O s Vector 3 Occ=2.000000D+00 E=-6.422982D-01 - MO Center= 1.6D-02, -7.3D-15, 9.3D-02, r^2= 7.8D-01 + MO Center= 1.6D-02, 6.1D-15, 9.3D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.476978 1 O pz 6 0.393046 1 O s @@ -122534,20 +123414,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.209807 1 O s Vector 4 Occ=2.000000D+00 E=-5.920645D-01 - MO Center= -6.4D-02, -4.6D-14, -1.0D-01, r^2= 8.1D-01 + MO Center= -6.4D-02, 5.8D-15, -1.0D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.523595 1 O px 7 0.351038 1 O px 16 -0.234070 2 H s 17 -0.220624 2 H s Vector 5 Occ=2.000000D+00 E=-5.077280D-01 - MO Center= 5.9D-03, 1.7D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 5.9D-03, -4.3D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645966 1 O py 8 0.504408 1 O py Vector 6 Occ=0.000000D+00 E= 1.738066D-01 - MO Center= -1.9D-01, 5.2D-14, -8.8D-01, r^2= 2.0D+00 + MO Center= -1.9D-01, -1.0D-14, -8.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.095440 1 O s 17 -1.004277 2 H s @@ -122555,7 +123435,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.298169 1 O pz Vector 7 Occ=0.000000D+00 E= 2.797513D-01 - MO Center= 2.1D-01, -6.9D-15, -7.7D-01, r^2= 2.2D+00 + MO Center= 2.1D-01, -9.7D-15, -7.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.682444 3 H s 17 -1.291634 2 H s @@ -122563,7 +123443,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.329831 1 O s Vector 8 Occ=0.000000D+00 E= 9.410457D-01 - MO Center= -3.2D-01, -9.5D-17, -4.9D-01, r^2= 1.5D+00 + MO Center= -3.2D-01, 2.0D-15, -4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.116009 2 H s 16 -1.001518 2 H s @@ -122572,7 +123452,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.254892 1 O px Vector 9 Occ=0.000000D+00 E= 1.083219D+00 - MO Center= 4.5D-02, 3.7D-14, -2.6D-01, r^2= 1.7D+00 + MO Center= 4.5D-02, -1.4D-14, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.762688 1 O s 2 -0.962149 1 O s @@ -122582,7 +123462,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.244431 1 O pz 7 -0.199447 1 O px Vector 10 Occ=0.000000D+00 E= 1.120109D+00 - MO Center= 1.2D-01, -3.4D-13, 3.7D-01, r^2= 1.1D+00 + MO Center= 1.2D-01, 3.4D-13, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.460513 1 O s 5 -0.797934 1 O pz @@ -122592,21 +123472,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.198331 1 O dyy 19 0.154123 3 H s Vector 11 Occ=0.000000D+00 E= 1.158266D+00 - MO Center= 4.7D-03, 2.7D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 4.7D-03, -2.9D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039171 1 O py 4 -0.958516 1 O py Vector 12 Occ=0.000000D+00 E= 1.334588D+00 - MO Center= 5.4D-02, 2.6D-15, 7.9D-02, r^2= 1.4D+00 + MO Center= 5.4D-02, -5.6D-16, 7.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.356912 1 O px 19 -1.000977 3 H s - 3 -0.997588 1 O px 17 0.835252 2 H s + 7 1.356912 1 O px 3 -0.997588 1 O px + 19 -1.000977 3 H s 17 0.835252 2 H s 18 0.205588 3 H s 6 0.204272 1 O s Vector 13 Occ=0.000000D+00 E= 1.464247D+00 - MO Center= 1.4D-02, -3.4D-17, -9.4D-02, r^2= 1.3D+00 + MO Center= 1.4D-02, -6.2D-15, -9.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.708071 1 O s 9 -1.485337 1 O pz @@ -122616,13 +123496,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.354022 2 H s 10 -0.305760 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.036943D+00 - MO Center= 2.2D-03, -3.0D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 2.2D-03, 1.4D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.722367 1 O dyz 11 -0.166335 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.043981D+00 - MO Center= 3.8D-03, 4.5D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.8D-03, -2.0D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.017478 1 O dxx 13 -0.496971 1 O dyy @@ -122631,13 +123511,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.718286162122 0.000000000000 -0.357915486155 - 0.000000000000 6.984020951612 0.000000000000 - -0.357915486155 0.000000000000 2.265734789490 + 4.718286163159 0.000000000000 -0.357915486422 + 0.000000000000 6.984020953467 0.000000000000 + -0.357915486422 0.000000000000 2.265734790309 Mulliken analysis of the total density -------------------------------------- @@ -122663,7 +123543,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.093408 0.000000 0.335029 2 0 2 0 -5.475563 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.491581 0.000000 4.240445 NWChem Property Module @@ -122676,7 +123556,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1114186426 A.U. DMX -0.0095705835 DMXEFC 0.0000000000 @@ -122685,12 +123565,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1114186426 A.U. - Dipole moment 2.8249657618 Debye(s) + Dipole moment 2.8249657619 Debye(s) DMX -0.0243261806 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.8248610218 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8249657618 DEBYE(S) + Total dipole 2.8249657619 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -122708,8 +123588,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -122723,7 +123603,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 69.5s + Forming initial guess at 135.7s Loading old vectors from job with title : @@ -122731,7 +123611,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 69.5s + Starting SCF solution at 135.7s @@ -122746,55 +123626,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9664143820 1.16D-01 5.15D-02 65.2 - 2 -75.9676765293 1.00D-02 5.34D-03 65.2 - 3 -75.9676932702 4.34D-05 3.28D-05 65.3 - 4 -75.9676932704 2.86D-08 1.52D-08 65.3 + 1 -75.9664143820 1.16D-01 5.15D-02 132.6 + 2 -75.9676765293 1.00D-02 5.34D-03 132.7 + 3 -75.9676932701 4.34D-05 3.28D-05 132.7 + 4 -75.9676932704 2.86D-08 1.52D-08 132.9 Final RHF results ------------------ - Total SCF energy = -75.967693270385 - One-electron energy = -122.334051549837 - Two-electron energy = 37.479199108159 - Nuclear repulsion energy = 8.887159171293 + Total SCF energy = -75.967693270369 + One-electron energy = -122.334051547930 + Two-electron energy = 37.479199107319 + Nuclear repulsion energy = 8.887159170242 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5841 - 2 -1.3513 - 3 -0.6372 - 4 -0.6081 - 5 -0.5070 - 6 0.1822 - 7 0.2864 - 8 0.9380 - 9 1.1060 - 10 1.1478 - 11 1.1595 - 12 1.3449 - 13 1.4849 - 14 2.0257 - 15 2.0383 + 1 -20.5841 + 2 -1.3513 + 3 -0.6372 + 4 -0.6081 + 5 -0.5070 + 6 0.1822 + 7 0.2864 + 8 0.9380 + 9 1.1060 + 10 1.1478 + 11 1.1595 + 12 1.3449 + 13 1.4849 + 14 2.0257 + 15 2.0383 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.351330D+00 - MO Center= 2.4D-02, 8.0D-15, -9.2D-02, r^2= 5.0D-01 + MO Center= 2.4D-02, 1.9D-14, -9.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467577 1 O s 6 0.440418 1 O s 1 -0.206246 1 O s Vector 3 Occ=2.000000D+00 E=-6.372410D-01 - MO Center= 3.5D-02, -5.7D-15, 9.8D-02, r^2= 7.5D-01 + MO Center= 3.5D-02, 1.2D-14, 9.8D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.455563 1 O pz 6 0.360162 1 O s @@ -122803,7 +123683,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.157868 3 H s Vector 4 Occ=2.000000D+00 E=-6.081128D-01 - MO Center= -8.6D-02, -5.1D-14, -8.7D-02, r^2= 8.2D-01 + MO Center= -8.6D-02, 4.0D-15, -8.7D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.473837 1 O px 7 0.314411 1 O px @@ -122811,13 +123691,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.207224 1 O pz 9 0.152339 1 O pz Vector 5 Occ=2.000000D+00 E=-5.070370D-01 - MO Center= 6.1D-03, 2.4D-14, 1.2D-01, r^2= 6.0D-01 + MO Center= 6.1D-03, -4.8D-14, 1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644828 1 O py 8 0.505626 1 O py Vector 6 Occ=0.000000D+00 E= 1.821894D-01 - MO Center= -2.0D-01, 5.4D-14, -8.7D-01, r^2= 2.1D+00 + MO Center= -2.0D-01, -1.1D-14, -8.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.160362 1 O s 17 -1.033446 2 H s @@ -122825,7 +123705,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.280473 1 O pz Vector 7 Occ=0.000000D+00 E= 2.863535D-01 - MO Center= 2.1D-01, -7.8D-15, -7.4D-01, r^2= 2.3D+00 + MO Center= 2.1D-01, -1.0D-14, -7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.666056 3 H s 17 -1.268018 2 H s @@ -122833,7 +123713,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.333006 1 O px Vector 8 Occ=0.000000D+00 E= 9.379828D-01 - MO Center= -2.8D-01, 3.0D-17, -4.1D-01, r^2= 1.5D+00 + MO Center= -2.8D-01, 1.2D-15, -4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.014945 2 H s 16 -0.960987 2 H s @@ -122842,7 +123722,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.283004 1 O s Vector 9 Occ=0.000000D+00 E= 1.105968D+00 - MO Center= -7.0D-02, -1.3D-14, 3.2D-01, r^2= 1.7D+00 + MO Center= -7.0D-02, 3.2D-14, 3.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.256113 1 O s 2 -1.181117 1 O s @@ -122852,7 +123732,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.337797 1 O dzz 16 0.323645 2 H s Vector 10 Occ=0.000000D+00 E= 1.147811D+00 - MO Center= 1.6D-01, -8.4D-13, -1.8D-01, r^2= 1.1D+00 + MO Center= 1.6D-01, 7.5D-13, -1.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.803477 1 O pz 18 0.772647 3 H s @@ -122862,13 +123742,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.186619 1 O s Vector 11 Occ=0.000000D+00 E= 1.159532D+00 - MO Center= 4.7D-03, 8.2D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 4.7D-03, -7.5D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038612 1 O py 4 -0.959276 1 O py Vector 12 Occ=0.000000D+00 E= 1.344898D+00 - MO Center= 8.5D-02, 2.0D-15, 5.9D-02, r^2= 1.4D+00 + MO Center= 8.5D-02, -3.6D-16, 5.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.371836 1 O px 19 -1.038764 3 H s @@ -122876,7 +123756,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.298625 1 O s 18 0.223739 3 H s Vector 13 Occ=0.000000D+00 E= 1.484882D+00 - MO Center= 5.4D-03, 5.2D-16, -1.2D-01, r^2= 1.3D+00 + MO Center= 5.4D-03, -3.3D-15, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.848379 1 O s 9 -1.467853 1 O pz @@ -122886,14 +123766,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.392713 2 H s 10 -0.356592 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.025664D+00 - MO Center= 3.8D-03, 5.9D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.8D-03, -2.5D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.012361 1 O dxx 15 -0.568575 1 O dzz 13 -0.387747 1 O dyy 6 -0.153243 1 O s Vector 15 Occ=0.000000D+00 E= 2.038325D+00 - MO Center= 9.8D-04, -3.3D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 9.8D-04, 1.4D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.712882 1 O dyz 11 -0.245628 1 O dxy @@ -122901,13 +123781,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.249048503335 0.000000000000 -0.352030634390 - 0.000000000000 6.762298809223 0.000000000000 - -0.352030634390 0.000000000000 2.513250305889 + 4.249048504349 0.000000000000 -0.352030634648 + 0.000000000000 6.762298810869 0.000000000000 + -0.352030634648 0.000000000000 2.513250306520 Mulliken analysis of the total density -------------------------------------- @@ -122923,7 +123803,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.011462 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -122933,7 +123813,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.093484 0.000000 0.329864 2 0 2 0 -5.450229 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.644634 0.000000 3.814631 NWChem Property Module @@ -122946,7 +123826,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0825771247 A.U. DMX -0.0114619619 DMXEFC 0.0000000000 @@ -122955,12 +123835,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0825771247 A.U. - Dipole moment 2.7516573814 Debye(s) + Dipole moment 2.7516573815 Debye(s) DMX -0.0291336213 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7515031486 DMZEFC 0.0000000000 + DMZ -2.7515031487 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7516573814 DEBYE(S) + Total dipole 2.7516573815 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -122978,8 +123858,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -122993,7 +123873,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 69.6s + Forming initial guess at 136.0s Loading old vectors from job with title : @@ -123001,7 +123881,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 69.6s + Starting SCF solution at 136.0s @@ -123016,55 +123896,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9792429866 1.07D-01 4.11D-02 65.3 - 2 -75.9802689689 8.02D-03 3.60D-03 65.4 - 3 -75.9802790694 3.34D-05 2.22D-05 65.4 - 4 -75.9802790695 1.95D-08 7.90D-09 65.5 + 1 -75.9792429866 1.07D-01 4.11D-02 132.9 + 2 -75.9802689689 8.02D-03 3.60D-03 133.0 + 3 -75.9802790694 3.34D-05 2.22D-05 133.0 + 4 -75.9802790695 1.95D-08 7.90D-09 133.1 Final RHF results ------------------ - Total SCF energy = -75.980279069509 - One-electron energy = -122.590708077023 - Two-electron energy = 37.600275643915 - Nuclear repulsion energy = 9.010153363599 + Total SCF energy = -75.980279069511 + One-electron energy = -122.590708075731 + Two-electron energy = 37.600275643356 + Nuclear repulsion energy = 9.010153362864 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5789 - 2 -1.3539 - 3 -0.6416 - 4 -0.6146 - 5 -0.5061 - 6 0.1898 - 7 0.2924 - 8 0.9404 - 9 1.1150 - 10 1.1609 - 11 1.1791 - 12 1.3553 - 13 1.5000 - 14 2.0075 - 15 2.0406 + 1 -20.5789 + 2 -1.3539 + 3 -0.6416 + 4 -0.6146 + 5 -0.5061 + 6 0.1898 + 7 0.2924 + 8 0.9404 + 9 1.1150 + 10 1.1609 + 11 1.1791 + 12 1.3553 + 13 1.5000 + 14 2.0075 + 15 2.0406 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.353890D+00 - MO Center= 2.7D-02, 6.7D-15, -8.9D-02, r^2= 5.0D-01 + MO Center= 2.7D-02, 1.9D-14, -8.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468989 1 O s 6 0.436813 1 O s 1 -0.206674 1 O s Vector 3 Occ=2.000000D+00 E=-6.416162D-01 - MO Center= 2.3D-02, -1.1D-14, -1.1D-02, r^2= 7.5D-01 + MO Center= 2.3D-02, 1.4D-14, -1.1D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.443012 1 O px 5 -0.288346 1 O pz @@ -123073,7 +123953,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.171027 3 H s Vector 4 Occ=2.000000D+00 E=-6.145585D-01 - MO Center= -7.7D-02, -4.4D-14, 4.0D-02, r^2= 8.1D-01 + MO Center= -7.7D-02, 4.2D-16, 4.0D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.425319 1 O pz 6 0.301281 1 O s @@ -123082,13 +123962,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.182268 2 H s 2 0.167427 1 O s Vector 5 Occ=2.000000D+00 E=-5.061303D-01 - MO Center= 6.3D-03, 2.4D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 6.3D-03, -4.8D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643778 1 O py 8 0.506763 1 O py Vector 6 Occ=0.000000D+00 E= 1.898231D-01 - MO Center= -2.0D-01, 5.5D-14, -8.4D-01, r^2= 2.1D+00 + MO Center= -2.0D-01, -1.0D-14, -8.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.221189 1 O s 17 -1.060328 2 H s @@ -123096,7 +123976,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.264570 1 O pz Vector 7 Occ=0.000000D+00 E= 2.924077D-01 - MO Center= 2.2D-01, -8.6D-15, -7.2D-01, r^2= 2.3D+00 + MO Center= 2.2D-01, -1.1D-14, -7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.654262 3 H s 17 -1.251414 2 H s @@ -123104,7 +123984,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.333200 1 O px Vector 8 Occ=0.000000D+00 E= 9.404107D-01 - MO Center= -2.6D-01, -1.2D-16, -3.3D-01, r^2= 1.5D+00 + MO Center= -2.6D-01, 1.1D-15, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.942724 2 H s 17 -0.926003 2 H s @@ -123113,7 +123993,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.266825 1 O s Vector 9 Occ=0.000000D+00 E= 1.114975D+00 - MO Center= -6.9D-02, -8.1D-14, 5.0D-01, r^2= 1.4D+00 + MO Center= -6.9D-02, 8.7D-14, 5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.195680 1 O s 2 -1.138071 1 O s @@ -123123,13 +124003,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.367019 1 O dzz 18 0.320414 3 H s Vector 10 Occ=0.000000D+00 E= 1.160879D+00 - MO Center= 4.6D-03, -2.2D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 4.6D-03, 1.4D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038104 1 O py 4 -0.959973 1 O py Vector 11 Occ=0.000000D+00 E= 1.179063D+00 - MO Center= 1.1D-01, 2.6D-13, -3.4D-01, r^2= 1.1D+00 + MO Center= 1.1D-01, -1.9D-13, -3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.814645 3 H s 5 0.749986 1 O pz @@ -123139,7 +124019,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.286424 1 O s 13 -0.187788 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.355304D+00 - MO Center= 1.2D-01, 1.7D-15, 3.7D-02, r^2= 1.4D+00 + MO Center= 1.2D-01, -1.1D-16, 3.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.384263 1 O px 19 -1.078958 3 H s @@ -123148,7 +124028,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.181268 1 O s Vector 13 Occ=0.000000D+00 E= 1.499995D+00 - MO Center= -1.1D-03, 3.7D-15, -1.6D-01, r^2= 1.3D+00 + MO Center= -1.1D-03, -4.3D-15, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.981435 1 O s 9 -1.438642 1 O pz @@ -123158,14 +124038,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.431446 2 H s 10 -0.424768 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.007480D+00 - MO Center= 3.9D-03, 3.5D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.9D-03, -3.0D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.983060 1 O dxx 15 -0.683890 1 O dzz 13 -0.255159 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.040634D+00 - MO Center= -1.2D-03, -3.4D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.2D-03, 1.5D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.684902 1 O dyz 11 -0.394564 1 O dxy @@ -123173,13 +124053,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.804415979993 0.000000000000 -0.346145782761 - 0.000000000000 6.578075528067 0.000000000000 - -0.346145782761 0.000000000000 2.773659548074 + 3.804415980242 0.000000000000 -0.346145783001 + 0.000000000000 6.578075529194 0.000000000000 + -0.346145783001 0.000000000000 2.773659548952 Mulliken analysis of the total density -------------------------------------- @@ -123195,7 +124075,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.014211 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 @@ -123205,7 +124085,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.094604 0.000000 0.324698 2 0 2 0 -5.425553 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.798181 0.000000 3.411877 NWChem Property Module @@ -123218,7 +124098,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0488951299 A.U. DMX -0.0142111784 DMXEFC 0.0000000000 @@ -123227,12 +124107,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0488951299 A.U. - Dipole moment 2.6660456431 Debye(s) + Dipole moment 2.6660456430 Debye(s) DMX -0.0361214855 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.6658009320 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6660456431 DEBYE(S) + Total dipole 2.6660456430 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -123250,8 +124130,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -123265,7 +124145,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 69.8s + Forming initial guess at 136.3s Loading old vectors from job with title : @@ -123273,7 +124153,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 69.8s + Starting SCF solution at 136.3s @@ -123288,55 +124168,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9894309990 9.89D-02 5.34D-02 65.5 - 2 -75.9902671263 6.52D-03 3.51D-03 65.5 - 3 -75.9902734438 2.89D-05 1.44D-05 65.5 - 4 -75.9902734439 1.58D-08 7.42D-09 65.6 + 1 -75.9894309990 9.89D-02 5.34D-02 133.2 + 2 -75.9902671263 6.52D-03 3.51D-03 133.2 + 3 -75.9902734438 2.89D-05 1.44D-05 133.3 + 4 -75.9902734439 1.58D-08 7.42D-09 133.4 Final RHF results ------------------ - Total SCF energy = -75.990273443872 - One-electron energy = -122.813690859575 - Two-electron energy = 37.706827074098 - Nuclear repulsion energy = 9.116590341604 + Total SCF energy = -75.990273443868 + One-electron energy = -122.813690858482 + Two-electron energy = 37.706827073625 + Nuclear repulsion energy = 9.116590340989 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5738 - 2 -1.3552 - 3 -0.6573 - 4 -0.6088 - 5 -0.5050 - 6 0.1965 - 7 0.2976 - 8 0.9487 - 9 1.1211 - 10 1.1623 - 11 1.2018 - 12 1.3656 - 13 1.5036 - 14 1.9940 - 15 2.0432 + 1 -20.5738 + 2 -1.3552 + 3 -0.6573 + 4 -0.6088 + 5 -0.5050 + 6 0.1965 + 7 0.2976 + 8 0.9487 + 9 1.1211 + 10 1.1623 + 11 1.2018 + 12 1.3656 + 13 1.5036 + 14 1.9940 + 15 2.0432 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.355182D+00 - MO Center= 3.1D-02, 5.4D-15, -8.4D-02, r^2= 5.0D-01 + MO Center= 3.1D-02, 2.0D-14, -8.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470581 1 O s 6 0.433788 1 O s 1 -0.207195 1 O s 18 0.150189 3 H s Vector 3 Occ=2.000000D+00 E=-6.573190D-01 - MO Center= -1.2D-02, -2.2D-14, -7.7D-02, r^2= 7.6D-01 + MO Center= -1.2D-02, 1.2D-14, -7.7D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500289 1 O px 7 0.313153 1 O px @@ -123344,7 +124224,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.155741 1 O pz 19 0.150056 3 H s Vector 4 Occ=2.000000D+00 E=-6.087755D-01 - MO Center= -4.5D-02, -3.1D-14, 1.2D-01, r^2= 7.6D-01 + MO Center= -4.5D-02, 9.7D-16, 1.2D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.501989 1 O pz 9 0.349399 1 O pz @@ -123352,13 +124232,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.185290 1 O s Vector 5 Occ=2.000000D+00 E=-5.049741D-01 - MO Center= 6.5D-03, 2.5D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 6.5D-03, -4.8D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642796 1 O py 8 0.507844 1 O py Vector 6 Occ=0.000000D+00 E= 1.965024D-01 - MO Center= -2.1D-01, 5.6D-14, -8.1D-01, r^2= 2.2D+00 + MO Center= -2.1D-01, -9.7D-15, -8.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.276582 1 O s 17 -1.084946 2 H s @@ -123366,7 +124246,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.250362 1 O pz Vector 7 Occ=0.000000D+00 E= 2.976084D-01 - MO Center= 2.3D-01, -9.4D-15, -7.1D-01, r^2= 2.4D+00 + MO Center= 2.3D-01, -1.2D-14, -7.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.645385 3 H s 17 -1.238993 2 H s @@ -123374,7 +124254,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.331683 1 O px Vector 8 Occ=0.000000D+00 E= 9.486576D-01 - MO Center= -2.6D-01, -4.5D-16, -2.6D-01, r^2= 1.5D+00 + MO Center= -2.6D-01, 1.1D-15, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.938461 2 H s 17 -0.845735 2 H s @@ -123383,7 +124263,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.260938 1 O s Vector 9 Occ=0.000000D+00 E= 1.121107D+00 - MO Center= -6.6D-02, -1.2D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= -6.6D-02, 1.1D-13, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.086042 1 O s 2 -1.082091 1 O s @@ -123393,13 +124273,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.336331 3 H s 18 0.277800 3 H s Vector 10 Occ=0.000000D+00 E= 1.162304D+00 - MO Center= 4.5D-03, 1.1D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= 4.5D-03, -3.1D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037631 1 O py 4 -0.960624 1 O py Vector 11 Occ=0.000000D+00 E= 1.201834D+00 - MO Center= 7.3D-02, 6.5D-14, -3.6D-01, r^2= 1.1D+00 + MO Center= 7.3D-02, -3.4D-14, -3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.820392 3 H s 5 0.716721 1 O pz @@ -123409,7 +124289,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.317214 1 O pz 13 -0.231684 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.365566D+00 - MO Center= 1.6D-01, 1.5D-15, 1.7D-02, r^2= 1.3D+00 + MO Center= 1.6D-01, 2.7D-16, 1.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.395372 1 O px 19 -1.114200 3 H s @@ -123418,7 +124298,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.226745 1 O s Vector 13 Occ=0.000000D+00 E= 1.503593D+00 - MO Center= -4.7D-03, 5.1D-15, -2.1D-01, r^2= 1.3D+00 + MO Center= -4.7D-03, -7.4D-15, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.121325 1 O s 9 -1.399117 1 O pz @@ -123428,13 +124308,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.475996 2 H s 5 0.459189 1 O pz Vector 14 Occ=0.000000D+00 E= 1.993953D+00 - MO Center= 3.9D-03, 1.8D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 3.9D-03, -1.4D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.921855 1 O dxx 15 -0.798270 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.043193D+00 - MO Center= -5.8D-03, -2.8D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -5.8D-03, 1.3D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.560553 1 O dyz 11 -0.748399 1 O dxy @@ -123442,13 +124322,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.384388592095 0.000000000000 -0.340260931268 - 0.000000000000 6.431351108143 0.000000000000 - -0.340260931268 0.000000000000 3.046962516048 + 3.384388592358 0.000000000000 -0.340260931500 + 0.000000000000 6.431351109071 0.000000000000 + -0.340260931500 0.000000000000 3.046962516713 Mulliken analysis of the total density -------------------------------------- @@ -123464,17 +124344,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.017634 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.011641 0.000000 -0.255584 2 2 0 0 -3.792908 0.000000 3.022636 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.096468 0.000000 0.319532 2 0 2 0 -5.403019 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.950320 0.000000 3.032182 NWChem Property Module @@ -123487,7 +124367,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0117951582 A.U. DMX -0.0176339066 DMXEFC 0.0000000000 @@ -123519,8 +124399,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -123534,7 +124414,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 70.0s + Forming initial guess at 136.6s Loading old vectors from job with title : @@ -123542,7 +124422,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 70.0s + Starting SCF solution at 136.6s @@ -123557,62 +124437,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9968907056 9.17D-02 4.93D-02 65.6 - 2 -75.9975779130 5.59D-03 3.05D-03 65.7 - 3 -75.9975822323 2.71D-05 1.11D-05 65.7 - 4 -75.9975822324 1.92D-08 8.49D-09 65.7 + 1 -75.9968907056 9.17D-02 4.93D-02 133.5 + 2 -75.9975779130 5.59D-03 3.05D-03 133.5 + 3 -75.9975822323 2.71D-05 1.11D-05 133.6 + 4 -75.9975822324 1.92D-08 8.49D-09 133.7 Final RHF results ------------------ - Total SCF energy = -75.997582232397 - One-electron energy = -122.997668713387 - Two-electron energy = 37.796844692102 - Nuclear repulsion energy = 9.203241788887 + Total SCF energy = -75.997582232390 + One-electron energy = -122.997668712546 + Two-electron energy = 37.796844691736 + Nuclear repulsion energy = 9.203241788420 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5688 - 2 -1.3552 - 3 -0.6752 - 4 -0.5993 - 5 -0.5035 - 6 0.2021 - 7 0.3018 - 8 0.9627 - 9 1.1262 - 10 1.1638 - 11 1.2136 - 12 1.3753 - 13 1.4925 - 14 1.9898 - 15 2.0430 + 1 -20.5688 + 2 -1.3552 + 3 -0.6752 + 4 -0.5993 + 5 -0.5035 + 6 0.2021 + 7 0.3018 + 8 0.9627 + 9 1.1262 + 10 1.1638 + 11 1.2136 + 12 1.3753 + 13 1.4925 + 14 1.9898 + 15 2.0430 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.355155D+00 - MO Center= 3.4D-02, 4.0D-15, -7.9D-02, r^2= 5.0D-01 + MO Center= 3.4D-02, 2.0D-14, -7.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472191 1 O s 6 0.431721 1 O s 1 -0.207793 1 O s 18 0.151526 3 H s Vector 3 Occ=2.000000D+00 E=-6.752078D-01 - MO Center= -2.8D-02, -2.6D-14, -9.3D-02, r^2= 7.6D-01 + MO Center= -2.8D-02, 1.1D-14, -9.3D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508297 1 O px 7 0.313327 1 O px 18 0.245209 3 H s 16 -0.194026 2 H s Vector 4 Occ=2.000000D+00 E=-5.992540D-01 - MO Center= -3.1D-02, -2.6D-14, 1.5D-01, r^2= 7.3D-01 + MO Center= -3.1D-02, 1.2D-15, 1.5D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.525837 1 O pz 9 0.369448 1 O pz @@ -123620,13 +124500,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.182283 1 O s Vector 5 Occ=2.000000D+00 E=-5.035414D-01 - MO Center= 6.7D-03, 2.8D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 6.7D-03, -4.9D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641858 1 O py 8 0.508890 1 O py Vector 6 Occ=0.000000D+00 E= 2.020830D-01 - MO Center= -2.2D-01, 5.6D-14, -7.7D-01, r^2= 2.3D+00 + MO Center= -2.2D-01, -9.5D-15, -7.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.325184 1 O s 17 -1.107146 2 H s @@ -123634,7 +124514,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.237714 1 O pz Vector 7 Occ=0.000000D+00 E= 3.017789D-01 - MO Center= 2.4D-01, -1.0D-14, -6.8D-01, r^2= 2.5D+00 + MO Center= 2.4D-01, -1.3D-14, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.638236 3 H s 17 -1.228432 2 H s @@ -123642,7 +124522,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.328903 1 O px Vector 8 Occ=0.000000D+00 E= 9.626609D-01 - MO Center= -2.6D-01, -9.2D-16, -2.0D-01, r^2= 1.5D+00 + MO Center= -2.6D-01, 1.4D-15, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.946105 2 H s 17 -0.775042 2 H s @@ -123651,7 +124531,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.260711 1 O s Vector 9 Occ=0.000000D+00 E= 1.126249D+00 - MO Center= -6.9D-02, -1.3D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= -6.9D-02, 1.1D-13, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.973383 1 O s 2 -1.030873 1 O s @@ -123661,13 +124541,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.308565 3 H s 18 0.281794 3 H s Vector 10 Occ=0.000000D+00 E= 1.163806D+00 - MO Center= 4.5D-03, 4.4D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 4.5D-03, -4.8D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037179 1 O py 4 -0.961243 1 O py Vector 11 Occ=0.000000D+00 E= 1.213644D+00 - MO Center= 5.5D-02, 4.1D-14, -3.3D-01, r^2= 1.1D+00 + MO Center= 5.5D-02, -1.3D-14, -3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.840093 3 H s 5 0.687234 1 O pz @@ -123677,7 +124557,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.282662 1 O pz 13 -0.239722 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.375271D+00 - MO Center= 1.9D-01, 1.3D-15, 3.1D-03, r^2= 1.3D+00 + MO Center= 1.9D-01, 8.6D-16, 3.1D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.408839 1 O px 19 -1.134243 3 H s @@ -123686,7 +124566,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.251841 1 O s Vector 13 Occ=0.000000D+00 E= 1.492452D+00 - MO Center= -4.3D-03, 7.0D-15, -2.8D-01, r^2= 1.3D+00 + MO Center= -4.3D-03, -1.6D-14, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.277552 1 O s 9 -1.348365 1 O pz @@ -123696,13 +124576,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.480298 1 O dzz 5 0.448336 1 O pz Vector 14 Occ=0.000000D+00 E= 1.989802D+00 - MO Center= 3.7D-03, -3.3D-16, 1.6D-01, r^2= 6.1D-01 + MO Center= 3.7D-03, 1.6D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.895104 1 O dzz 10 -0.831220 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.043001D+00 - MO Center= -8.4D-03, 1.3D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -8.4D-03, 2.4D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.400177 1 O dxy 14 -1.018561 1 O dyz @@ -123710,13 +124590,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.988966339643 0.000000000000 -0.334376079912 - 0.000000000000 6.322125549451 0.000000000000 - -0.334376079912 0.000000000000 3.333159209808 + 2.988966339916 0.000000000000 -0.334376080135 + 0.000000000000 6.322125550154 0.000000000000 + -0.334376080135 0.000000000000 3.333159210238 Mulliken analysis of the total density -------------------------------------- @@ -123732,17 +124612,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.021583 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.971974 0.000000 -0.182560 2 2 0 0 -3.580041 0.000000 3.306610 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.098870 0.000000 0.314366 2 0 2 0 -5.383816 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.099854 0.000000 2.675546 NWChem Property Module @@ -123755,21 +124635,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9722133427 A.U. - DMX -0.0215827894 DMXEFC 0.0000000000 + Dipole moment 0.9722133428 A.U. + DMX -0.0215827895 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.9719737481 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9722133427 A.U. + Total dipole 0.9722133428 A.U. - Dipole moment 2.4711385082 Debye(s) + Dipole moment 2.4711385083 Debye(s) DMX -0.0548583935 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.4705295148 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4711385082 DEBYE(S) + Total dipole 2.4711385083 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -123787,8 +124667,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -123802,7 +124682,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 70.1s + Forming initial guess at 136.9s Loading old vectors from job with title : @@ -123810,7 +124690,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 70.1s + Starting SCF solution at 136.9s @@ -123825,62 +124705,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0016638951 8.61D-02 4.34D-02 65.8 - 2 -76.0022391487 5.17D-03 2.68D-03 65.8 - 3 -76.0022425228 2.38D-05 9.73D-06 65.8 - 4 -76.0022425229 9.74D-08 6.20D-08 65.9 + 1 -76.0016638951 8.61D-02 4.34D-02 133.8 + 2 -76.0022391487 5.17D-03 2.68D-03 133.8 + 3 -76.0022425228 2.38D-05 9.73D-06 133.9 + 4 -76.0022425229 9.74D-08 6.20D-08 134.0 Final RHF results ------------------ - Total SCF energy = -76.002242522896 - One-electron energy = -123.138168741507 - Two-electron energy = 37.868685233447 - Nuclear repulsion energy = 9.267240985164 + Total SCF energy = -76.002242522889 + One-electron energy = -123.138168740971 + Two-electron energy = 37.868685233210 + Nuclear repulsion energy = 9.267240984873 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5641 - 2 -1.3538 - 3 -0.6925 - 4 -0.5882 - 5 -0.5018 - 6 0.2065 - 7 0.3049 - 8 0.9821 - 9 1.1306 - 10 1.1654 - 11 1.2134 - 12 1.3839 - 13 1.4699 - 14 1.9964 - 15 2.0383 + 1 -20.5641 + 2 -1.3538 + 3 -0.6925 + 4 -0.5882 + 5 -0.5018 + 6 0.2065 + 7 0.3049 + 8 0.9821 + 9 1.1306 + 10 1.1654 + 11 1.2134 + 12 1.3839 + 13 1.4699 + 14 1.9964 + 15 2.0383 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.353766D+00 - MO Center= 3.7D-02, 2.5D-15, -7.2D-02, r^2= 5.0D-01 + MO Center= 3.7D-02, 2.1D-14, -7.2D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473690 1 O s 6 0.430900 1 O s 1 -0.208445 1 O s 18 0.152365 3 H s Vector 3 Occ=2.000000D+00 E=-6.924582D-01 - MO Center= -3.6D-02, -2.8D-14, -9.7D-02, r^2= 7.6D-01 + MO Center= -3.6D-02, 1.1D-14, -9.7D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508978 1 O px 7 0.308811 1 O px 18 0.243213 3 H s 16 -0.207437 2 H s Vector 4 Occ=2.000000D+00 E=-5.882456D-01 - MO Center= -2.5D-02, -2.4D-14, 1.6D-01, r^2= 7.1D-01 + MO Center= -2.5D-02, 1.0D-15, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.539835 1 O pz 9 0.384071 1 O pz @@ -123888,13 +124768,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.173417 2 H s Vector 5 Occ=2.000000D+00 E=-5.018046D-01 - MO Center= 6.9D-03, 3.1D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 6.9D-03, -5.0D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640941 1 O py 8 0.509927 1 O py Vector 6 Occ=0.000000D+00 E= 2.064528D-01 - MO Center= -2.3D-01, 5.6D-14, -7.2D-01, r^2= 2.4D+00 + MO Center= -2.3D-01, -9.4D-15, -7.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.365805 1 O s 17 -1.126622 2 H s @@ -123902,7 +124782,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.226447 1 O pz Vector 7 Occ=0.000000D+00 E= 3.048554D-01 - MO Center= 2.5D-01, -1.1D-14, -6.6D-01, r^2= 2.5D+00 + MO Center= 2.5D-01, -1.3D-14, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.632017 3 H s 17 -1.217976 2 H s @@ -123910,7 +124790,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.325286 1 O px Vector 8 Occ=0.000000D+00 E= 9.820955D-01 - MO Center= -2.8D-01, -1.6D-15, -1.5D-01, r^2= 1.4D+00 + MO Center= -2.8D-01, 1.7D-15, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.967437 2 H s 17 -0.718297 2 H s @@ -123919,7 +124799,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.264764 1 O s Vector 9 Occ=0.000000D+00 E= 1.130554D+00 - MO Center= -8.0D-02, -1.2D-13, 5.1D-01, r^2= 1.3D+00 + MO Center= -8.0D-02, 9.5D-14, 5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.850094 1 O s 2 -0.981617 1 O s @@ -123929,13 +124809,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.297435 3 H s 10 -0.293255 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165391D+00 - MO Center= 4.4D-03, 2.6D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 4.4D-03, -8.5D-15, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036734 1 O py 4 -0.961849 1 O py Vector 11 Occ=0.000000D+00 E= 1.213424D+00 - MO Center= 7.4D-02, 5.2D-14, -2.8D-01, r^2= 1.1D+00 + MO Center= 7.4D-02, -2.7D-14, -2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.878442 3 H s 5 0.661332 1 O pz @@ -123945,7 +124825,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.231800 1 O pz 13 -0.214586 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.383851D+00 - MO Center= 1.9D-01, 1.0D-15, 5.6D-04, r^2= 1.3D+00 + MO Center= 1.9D-01, 1.6D-15, 5.6D-04, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.429888 1 O px 19 -1.123346 3 H s @@ -123954,24 +124834,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.230366 1 O s Vector 13 Occ=0.000000D+00 E= 1.469855D+00 - MO Center= 5.7D-03, 8.5D-15, -3.4D-01, r^2= 1.3D+00 + MO Center= 5.7D-03, -2.7D-14, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.449605 1 O s 2 -1.317490 1 O s 9 -1.284638 1 O pz 19 -0.821008 3 H s 10 -0.630724 1 O dxx 17 -0.589560 2 H s - 16 -0.474935 2 H s 18 -0.463736 3 H s - 5 0.462388 1 O pz 15 -0.431759 1 O dzz + 16 -0.474935 2 H s 5 0.462388 1 O pz + 18 -0.463736 3 H s 15 -0.431759 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.996427D+00 - MO Center= 3.2D-03, -2.1D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= 3.2D-03, 5.1D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.962828 1 O dzz 10 -0.725018 1 O dxx 13 -0.193720 1 O dyy 6 -0.169824 1 O s Vector 15 Occ=0.000000D+00 E= 2.038250D+00 - MO Center= -3.7D-03, 2.4D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -3.7D-03, -4.4D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.652357 1 O dxy 14 -0.518738 1 O dyz @@ -123979,13 +124859,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.618149222637 0.000000000000 -0.328491228692 - 0.000000000000 6.250398851992 0.000000000000 - -0.328491228692 0.000000000000 3.632249629355 + 2.618149222916 0.000000000000 -0.328491228907 + 0.000000000000 6.250398852443 0.000000000000 + -0.328491228907 0.000000000000 3.632249629526 Mulliken analysis of the total density -------------------------------------- @@ -124001,17 +124881,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.025958 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.930323 0.000000 -0.109536 2 2 0 0 -3.366977 0.000000 3.603379 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.101686 0.000000 0.309201 2 0 2 0 -5.368855 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.246074 0.000000 2.341969 NWChem Property Module @@ -124024,12 +124904,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9306848202 A.U. DMX -0.0259576551 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9303227583 DMZEFC 0.0000000000 + DMZ -0.9303227584 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9306848202 A.U. @@ -124056,8 +124936,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -124071,7 +124951,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 70.3s + Forming initial guess at 137.2s Loading old vectors from job with title : @@ -124079,7 +124959,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 70.3s + Starting SCF solution at 137.2s @@ -124094,62 +124974,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0038876782 8.25D-02 3.83D-02 65.9 - 2 -76.0043853082 4.96D-03 2.46D-03 65.9 - 3 -76.0043882274 2.08D-05 7.94D-06 66.0 - 4 -76.0043882275 8.41D-08 5.13D-08 66.0 + 1 -76.0038876782 8.25D-02 3.83D-02 134.1 + 2 -76.0043853082 4.96D-03 2.46D-03 134.1 + 3 -76.0043882274 2.08D-05 7.94D-06 134.2 + 4 -76.0043882275 8.41D-08 5.13D-08 134.3 Final RHF results ------------------ - Total SCF energy = -76.004388227484 - One-electron energy = -123.231825034346 - Two-electron energy = 37.921189923005 - Nuclear repulsion energy = 9.306246883856 + Total SCF energy = -76.004388227475 + One-electron energy = -123.231825034157 + Two-electron energy = 37.921189922915 + Nuclear repulsion energy = 9.306246883767 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5597 - 2 -1.3510 - 3 -0.7080 - 4 -0.5763 - 5 -0.4997 - 6 0.2095 - 7 0.3069 - 8 1.0061 - 9 1.1332 - 10 1.1671 - 11 1.2014 - 12 1.3906 - 13 1.4444 - 14 2.0111 - 15 2.0324 + 1 -20.5597 + 2 -1.3510 + 3 -0.7080 + 4 -0.5763 + 5 -0.4997 + 6 0.2095 + 7 0.3069 + 8 1.0061 + 9 1.1332 + 10 1.1671 + 11 1.2014 + 12 1.3906 + 13 1.4444 + 14 2.0111 + 15 2.0324 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.350990D+00 - MO Center= 4.0D-02, 9.4D-16, -6.4D-02, r^2= 5.0D-01 + MO Center= 4.0D-02, 2.1D-14, -6.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474992 1 O s 6 0.431454 1 O s 1 -0.209125 1 O s 18 0.152559 3 H s Vector 3 Occ=2.000000D+00 E=-7.080473D-01 - MO Center= -4.2D-02, -2.9D-14, -9.5D-02, r^2= 7.6D-01 + MO Center= -4.2D-02, 1.1D-14, -9.5D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508001 1 O px 7 0.303721 1 O px 18 0.243092 3 H s 16 -0.215953 2 H s Vector 4 Occ=2.000000D+00 E=-5.762885D-01 - MO Center= -2.2D-02, -2.3D-14, 1.7D-01, r^2= 7.0D-01 + MO Center= -2.2D-02, 4.2D-16, 1.7D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.550547 1 O pz 9 0.397282 1 O pz @@ -124157,13 +125037,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.162697 2 H s Vector 5 Occ=2.000000D+00 E=-4.997315D-01 - MO Center= 7.0D-03, 3.4D-14, 9.7D-02, r^2= 6.0D-01 + MO Center= 7.0D-03, -5.1D-14, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640021 1 O py 8 0.510977 1 O py Vector 6 Occ=0.000000D+00 E= 2.095046D-01 - MO Center= -2.4D-01, 5.5D-14, -6.7D-01, r^2= 2.5D+00 + MO Center= -2.4D-01, -9.5D-15, -6.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.397550 1 O s 17 -1.142902 2 H s @@ -124171,7 +125051,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.216336 1 O pz Vector 7 Occ=0.000000D+00 E= 3.068663D-01 - MO Center= 2.7D-01, -1.2D-14, -6.3D-01, r^2= 2.6D+00 + MO Center= 2.7D-01, -1.4D-14, -6.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.626159 3 H s 17 -1.206473 2 H s @@ -124179,7 +125059,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.321229 1 O px Vector 8 Occ=0.000000D+00 E= 1.006071D+00 - MO Center= -3.3D-01, -3.2D-15, -1.1D-01, r^2= 1.4D+00 + MO Center= -3.3D-01, 3.2D-15, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.009857 2 H s 17 -0.685277 2 H s @@ -124188,7 +125068,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.241184 3 H s Vector 9 Occ=0.000000D+00 E= 1.133207D+00 - MO Center= -1.0D-01, -8.3D-14, 4.3D-01, r^2= 1.4D+00 + MO Center= -1.0D-01, 5.6D-14, 4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.681133 1 O s 2 -0.923619 1 O s @@ -124198,13 +125078,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.326771 2 H s 19 -0.304347 3 H s Vector 10 Occ=0.000000D+00 E= 1.167079D+00 - MO Center= 4.4D-03, -8.2D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 4.4D-03, 1.3D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036281 1 O py 4 -0.962457 1 O py Vector 11 Occ=0.000000D+00 E= 1.201437D+00 - MO Center= 1.5D-01, 1.2D-13, -1.7D-01, r^2= 1.1D+00 + MO Center= 1.5D-01, -1.1D-13, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.913177 3 H s 5 0.656554 1 O pz @@ -124213,7 +125093,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.208275 1 O pz 10 0.179673 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.390576D+00 - MO Center= 1.4D-01, 9.6D-16, 1.1D-02, r^2= 1.3D+00 + MO Center= 1.4D-01, 1.1D-15, 1.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.458978 1 O px 19 -1.046860 3 H s @@ -124221,7 +125101,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.306961 3 H s 6 0.185567 1 O s Vector 13 Occ=0.000000D+00 E= 1.444442D+00 - MO Center= 5.2D-02, 1.0D-14, -3.8D-01, r^2= 1.3D+00 + MO Center= 5.2D-02, -4.0D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.611566 1 O s 2 -1.414821 1 O s @@ -124231,14 +125111,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.375599 2 H s 18 -0.329383 3 H s Vector 14 Occ=0.000000D+00 E= 2.011123D+00 - MO Center= 2.8D-03, -3.3D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.8D-03, 8.4D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001097 1 O dzz 10 -0.617359 1 O dxx 13 -0.324602 1 O dyy 6 -0.224379 1 O s Vector 15 Occ=0.000000D+00 E= 2.032399D+00 - MO Center= -1.0D-03, 3.0D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.0D-03, -5.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.702956 1 O dxy 14 -0.315657 1 O dyz @@ -124250,9 +125130,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.271937241075 0.000000000000 -0.322606377609 - 0.000000000000 6.216171015765 0.000000000000 - -0.322606377609 0.000000000000 3.944233774690 + 2.271937241358 0.000000000000 -0.322606377815 + 0.000000000000 6.216171015937 0.000000000000 + -0.322606377815 0.000000000000 3.944233774579 Mulliken analysis of the total density -------------------------------------- @@ -124268,17 +125148,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.030705 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.886892 0.000000 -0.036512 2 2 0 0 -3.154037 0.000000 3.912940 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.104854 0.000000 0.304035 2 0 2 0 -5.358795 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.388552 0.000000 2.031451 NWChem Property Module @@ -124300,12 +125180,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8874235649 A.U. - Dipole moment 2.2556227609 Debye(s) + Dipole moment 2.2556227610 Debye(s) DMX -0.0780437484 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.2542722136 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2556227609 DEBYE(S) + Total dipole 2.2556227610 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -124323,8 +125203,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -124338,7 +125218,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 70.4s + Forming initial guess at 137.5s Loading old vectors from job with title : @@ -124346,7 +125226,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 70.4s + Starting SCF solution at 137.5s @@ -124361,62 +125241,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0037585333 8.11D-02 3.33D-02 66.0 - 2 -76.0042108299 4.46D-03 2.25D-03 66.1 - 3 -76.0042131518 1.74D-05 6.18D-06 66.1 - 4 -76.0042131519 6.93D-08 4.14D-08 66.1 + 1 -76.0037585332 8.11D-02 3.33D-02 134.4 + 2 -76.0042108299 4.46D-03 2.25D-03 134.4 + 3 -76.0042131518 1.74D-05 6.18D-06 134.5 + 4 -76.0042131518 6.93D-08 4.14D-08 134.6 Final RHF results ------------------ - Total SCF energy = -76.004213151860 - One-electron energy = -123.276569903121 - Two-electron energy = 37.953764942464 - Nuclear repulsion energy = 9.318591808797 + Total SCF energy = -76.004213151850 + One-electron energy = -123.276569903356 + Two-electron energy = 37.953764942575 + Nuclear repulsion energy = 9.318591808931 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5554 - 2 -1.3468 - 3 -0.7213 - 4 -0.5637 - 5 -0.4973 - 6 0.2111 - 7 0.3079 - 8 1.0318 - 9 1.1315 - 10 1.1689 - 11 1.1836 - 12 1.3942 - 13 1.4246 - 14 2.0269 - 15 2.0297 + 1 -20.5554 + 2 -1.3468 + 3 -0.7213 + 4 -0.5637 + 5 -0.4973 + 6 0.2111 + 7 0.3079 + 8 1.0318 + 9 1.1315 + 10 1.1689 + 11 1.1836 + 12 1.3942 + 13 1.4246 + 14 2.0269 + 15 2.0297 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.346813D+00 - MO Center= 4.3D-02, -9.0D-16, -5.5D-02, r^2= 5.0D-01 + MO Center= 4.3D-02, 2.2D-14, -5.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476051 1 O s 6 0.433338 1 O s 1 -0.209804 1 O s 18 0.152019 3 H s Vector 3 Occ=2.000000D+00 E=-7.213170D-01 - MO Center= -4.6D-02, -3.0D-14, -9.1D-02, r^2= 7.6D-01 + MO Center= -4.6D-02, 1.1D-14, -9.1D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.506473 1 O px 7 0.299071 1 O px 18 0.243655 3 H s 16 -0.221941 2 H s Vector 4 Occ=2.000000D+00 E=-5.636596D-01 - MO Center= -1.9D-02, -2.2D-14, 1.7D-01, r^2= 6.9D-01 + MO Center= -1.9D-02, -1.1D-15, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.559631 1 O pz 9 0.410088 1 O pz @@ -124424,13 +125304,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.153771 2 H s Vector 5 Occ=2.000000D+00 E=-4.972833D-01 - MO Center= 7.2D-03, 3.8D-14, 9.3D-02, r^2= 6.0D-01 + MO Center= 7.2D-03, -5.1D-14, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639074 1 O py 8 0.512065 1 O py Vector 6 Occ=0.000000D+00 E= 2.111198D-01 - MO Center= -2.6D-01, 5.4D-14, -6.1D-01, r^2= 2.6D+00 + MO Center= -2.6D-01, -9.6D-15, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.419887 1 O s 17 -1.155344 2 H s @@ -124438,7 +125318,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.207103 1 O pz Vector 7 Occ=0.000000D+00 E= 3.079072D-01 - MO Center= 2.8D-01, -1.2D-14, -6.0D-01, r^2= 2.7D+00 + MO Center= 2.8D-01, -1.5D-14, -6.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.620133 3 H s 17 -1.193369 2 H s @@ -124446,7 +125326,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.317092 1 O px Vector 8 Occ=0.000000D+00 E= 1.031836D+00 - MO Center= -4.3D-01, -7.6D-15, -1.2D-01, r^2= 1.3D+00 + MO Center= -4.3D-01, 7.7D-15, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.091850 2 H s 17 -0.697726 2 H s @@ -124454,7 +125334,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.324510 1 O dxz 6 0.293267 1 O s Vector 9 Occ=0.000000D+00 E= 1.131450D+00 - MO Center= -1.0D-01, -2.5D-14, 2.4D-01, r^2= 1.4D+00 + MO Center= -1.0D-01, 4.1D-15, 2.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.338297 1 O s 2 -0.805554 1 O s @@ -124464,13 +125344,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.344009 1 O dyy 19 -0.333330 3 H s Vector 10 Occ=0.000000D+00 E= 1.168897D+00 - MO Center= 4.3D-03, -4.7D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 4.3D-03, 5.9D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035807 1 O py 4 -0.963085 1 O py Vector 11 Occ=0.000000D+00 E= 1.183608D+00 - MO Center= 2.6D-01, 4.6D-13, 6.8D-02, r^2= 1.0D+00 + MO Center= 2.6D-01, -5.2D-13, 6.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.869589 3 H s 6 -0.750376 1 O s @@ -124480,7 +125360,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.195406 1 O s 19 -0.175761 3 H s Vector 12 Occ=0.000000D+00 E= 1.394191D+00 - MO Center= -3.8D-02, 1.7D-15, 1.2D-02, r^2= 1.3D+00 + MO Center= -3.8D-02, -3.6D-15, 1.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.454853 1 O px 3 -1.008570 1 O px @@ -124490,23 +125370,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.189056 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.424555D+00 - MO Center= 2.1D-01, 1.2D-14, -3.9D-01, r^2= 1.4D+00 + MO Center= 2.1D-01, -4.5D-14, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.643052 1 O s 2 -1.468780 1 O s 19 -1.200168 3 H s 9 -1.069481 1 O pz 10 -0.606789 1 O dxx 17 -0.507622 2 H s - 5 0.503229 1 O pz 15 -0.400815 1 O dzz - 7 0.400256 1 O px 13 -0.337470 1 O dyy + 5 0.503229 1 O pz 7 0.400256 1 O px + 15 -0.400815 1 O dzz 13 -0.337470 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.026875D+00 - MO Center= 3.6D-04, 3.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 3.6D-04, -6.6D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.718469 1 O dxy 14 -0.216028 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.029684D+00 - MO Center= 2.7D-03, -4.0D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.7D-03, 1.2D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.015835 1 O dzz 10 -0.515109 1 O dxx @@ -124519,9 +125399,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.950330394959 0.000000000000 -0.316721526662 - 0.000000000000 6.219442040770 0.000000000000 - -0.316721526662 0.000000000000 4.269111645812 + 1.950330394713 0.000000000000 -0.316721526850 + 0.000000000000 6.219442040674 0.000000000000 + -0.316721526850 0.000000000000 4.269111645961 Mulliken analysis of the total density -------------------------------------- @@ -124537,17 +125417,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.035808 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.841638 0.000000 0.036512 2 2 0 0 -2.940779 0.000000 4.235296 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.108342 0.000000 0.298869 2 0 2 0 -5.354086 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.526970 0.000000 1.743993 NWChem Property Module @@ -124569,12 +125449,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8423990846 A.U. - Dipole moment 2.1411810822 Debye(s) - DMX -0.0910143160 DMXEFC 0.0000000000 + Dipole moment 2.1411810821 Debye(s) + DMX -0.0910143161 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1392458534 DMZEFC 0.0000000000 + DMZ -2.1392458533 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1411810822 DEBYE(S) + Total dipole 2.1411810821 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -124592,8 +125472,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -124607,7 +125487,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 70.5s + Forming initial guess at 137.8s Loading old vectors from job with title : @@ -124615,7 +125495,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 70.5s + Starting SCF solution at 137.8s @@ -124630,75 +125510,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0014974508 8.15D-02 3.22D-02 66.2 - 2 -76.0019344521 2.58D-03 1.55D-03 66.2 - 3 -76.0019354115 2.17D-06 1.28D-06 66.3 - 4 -76.0019354115 4.71D-08 1.83D-08 66.3 + 1 -76.0014974508 8.15D-02 3.22D-02 134.6 + 2 -76.0019344521 2.58D-03 1.55D-03 134.7 + 3 -76.0019354115 2.17D-06 1.28D-06 134.8 + 4 -76.0019354115 4.71D-08 1.83D-08 134.9 Final RHF results ------------------ - Total SCF energy = -76.001935411461 - One-electron energy = -123.271746215003 - Two-electron energy = 37.966419158897 - Nuclear repulsion energy = 9.303391644645 + Total SCF energy = -76.001935411451 + One-electron energy = -123.271746215574 + Two-electron energy = 37.966419159149 + Nuclear repulsion energy = 9.303391644975 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5514 - 2 -1.3412 - 3 -0.7318 - 4 -0.5506 - 5 -0.4944 - 6 0.2112 - 7 0.3081 - 8 1.0486 - 9 1.1259 - 10 1.1709 - 11 1.1736 - 12 1.3922 - 13 1.4150 - 14 2.0222 - 15 2.0487 + 1 -20.5514 + 2 -1.3412 + 3 -0.7318 + 4 -0.5506 + 5 -0.4944 + 6 0.2112 + 7 0.3081 + 8 1.0486 + 9 1.1259 + 10 1.1709 + 11 1.1736 + 12 1.3922 + 13 1.4150 + 14 2.0222 + 15 2.0487 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.341242D+00 - MO Center= 4.5D-02, -3.6D-15, -4.6D-02, r^2= 5.0D-01 + MO Center= 4.5D-02, 2.4D-14, -4.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476852 1 O s 6 0.436369 1 O s 1 -0.210451 1 O s 18 0.150710 3 H s Vector 3 Occ=2.000000D+00 E=-7.317739D-01 - MO Center= -4.9D-02, -3.0D-14, -8.4D-02, r^2= 7.6D-01 + MO Center= -4.9D-02, 1.0D-14, -8.4D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504621 1 O px 7 0.295296 1 O px 18 0.244376 3 H s 16 -0.226307 2 H s Vector 4 Occ=2.000000D+00 E=-5.505893D-01 - MO Center= -1.7D-02, -1.8D-14, 1.7D-01, r^2= 6.8D-01 + MO Center= -1.7D-02, -7.3D-15, 1.7D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.567713 1 O pz 9 0.422831 1 O pz 6 0.301283 1 O s Vector 5 Occ=2.000000D+00 E=-4.944152D-01 - MO Center= 7.3D-03, 3.8D-14, 8.9D-02, r^2= 6.0D-01 + MO Center= 7.3D-03, -4.4D-14, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638078 1 O py 8 0.513211 1 O py Vector 6 Occ=0.000000D+00 E= 2.111631D-01 - MO Center= -2.8D-01, 5.2D-14, -5.5D-01, r^2= 2.6D+00 + MO Center= -2.8D-01, -9.6D-15, -5.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.432664 1 O s 17 -1.163124 2 H s @@ -124706,7 +125586,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.198408 1 O pz Vector 7 Occ=0.000000D+00 E= 3.081150D-01 - MO Center= 3.0D-01, -1.3D-14, -5.7D-01, r^2= 2.8D+00 + MO Center= 3.0D-01, -1.6D-14, -5.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.613276 3 H s 17 -1.178673 2 H s @@ -124714,7 +125594,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.313195 1 O px Vector 8 Occ=0.000000D+00 E= 1.048633D+00 - MO Center= -5.8D-01, -2.2D-14, -2.3D-01, r^2= 1.1D+00 + MO Center= -5.8D-01, 3.1D-14, -2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.204468 2 H s 17 -0.771476 2 H s @@ -124722,7 +125602,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.285748 1 O dxz 2 -0.226025 1 O s Vector 9 Occ=0.000000D+00 E= 1.125865D+00 - MO Center= 3.1D-02, -5.4D-15, 9.2D-02, r^2= 1.4D+00 + MO Center= 3.1D-02, 3.5D-15, 9.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.002293 3 H s 6 0.743079 1 O s @@ -124732,13 +125612,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.248784 2 H s 15 -0.218336 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.170890D+00 - MO Center= 4.3D-03, -2.4D-12, 1.0D-01, r^2= 1.1D+00 + MO Center= 4.3D-03, 2.8D-12, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035300 1 O py 4 -0.963746 1 O py Vector 11 Occ=0.000000D+00 E= 1.173600D+00 - MO Center= 3.0D-01, 2.4D-12, 3.5D-01, r^2= 9.4D-01 + MO Center= 3.0D-01, -2.8D-12, 3.5D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.255613 1 O s 5 -0.765877 1 O pz @@ -124748,7 +125628,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.171983 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.392151D+00 - MO Center= -3.2D-01, 7.9D-15, -9.5D-02, r^2= 1.3D+00 + MO Center= -3.2D-01, -2.7D-14, -9.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.069649 1 O s 7 -1.231911 1 O px @@ -124758,7 +125638,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.226220 1 O dzz 18 -0.216174 3 H s Vector 13 Occ=0.000000D+00 E= 1.415035D+00 - MO Center= 4.7D-01, 1.0D-14, -2.6D-01, r^2= 1.3D+00 + MO Center= 4.7D-01, -2.8D-14, -2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.096870 1 O s 19 -1.433267 3 H s @@ -124768,13 +125648,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.347674 1 O dzz 13 -0.340794 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.022189D+00 - MO Center= 1.2D-03, 3.4D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.2D-03, -6.9D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.724961 1 O dxy 14 -0.156077 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.048720D+00 - MO Center= 2.7D-03, -4.3D-15, 1.5D-01, r^2= 6.2D-01 + MO Center= 2.7D-03, 1.4D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013624 1 O dzz 13 -0.537295 1 O dyy @@ -124787,9 +125667,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.653328684287 0.000000000000 -0.310836675852 - 0.000000000000 6.260211927008 0.000000000000 - -0.310836675852 0.000000000000 4.606883242721 + 1.653328684081 0.000000000000 -0.310836676031 + 0.000000000000 6.260211926644 0.000000000000 + -0.310836676031 0.000000000000 4.606883242563 Mulliken analysis of the total density -------------------------------------- @@ -124812,10 +125692,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.794333 0.000000 0.109536 2 2 0 0 -2.726137 0.000000 4.570445 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.112127 0.000000 0.293703 2 0 2 0 -5.354996 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.661008 0.000000 1.479593 NWChem Property Module @@ -124833,16 +125713,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7954051113 A.U. DMX -0.0412764430 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7943333975 DMZEFC 0.0000000000 + DMZ -0.7943333974 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7954051113 A.U. - Dipole moment 2.0217334136 Debye(s) + Dipole moment 2.0217334135 Debye(s) DMX -0.1049150462 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.0190093681 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0217334136 DEBYE(S) + Total dipole 2.0217334135 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -124860,8 +125740,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -124875,7 +125755,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 70.7s + Forming initial guess at 138.1s Loading old vectors from job with title : @@ -124883,7 +125763,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 70.7s + Starting SCF solution at 138.1s @@ -124898,75 +125778,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9973205452 8.32D-02 3.32D-02 66.3 - 2 -75.9977657012 4.53D-03 1.90D-03 66.3 - 3 -75.9977678395 1.83D-05 6.72D-06 66.4 - 4 -75.9977678395 6.20D-08 3.32D-08 66.4 + 1 -75.9973205452 8.32D-02 3.32D-02 134.9 + 2 -75.9977657012 4.53D-03 1.90D-03 135.0 + 3 -75.9977678395 1.83D-05 6.72D-06 135.1 + 4 -75.9977678395 6.20D-08 3.32D-08 135.2 Final RHF results ------------------ - Total SCF energy = -75.997767839504 - One-electron energy = -123.218121126883 - Two-electron energy = 37.959751964329 - Nuclear repulsion energy = 9.260601323050 + Total SCF energy = -75.997767839494 + One-electron energy = -123.218121127809 + Two-electron energy = 37.959751964729 + Nuclear repulsion energy = 9.260601323586 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5476 - 2 -1.3343 - 3 -0.7391 - 4 -0.5373 - 5 -0.4911 - 6 0.2095 - 7 0.3076 - 8 1.0348 - 9 1.1382 - 10 1.1731 - 11 1.1756 - 12 1.3853 - 13 1.4144 - 14 2.0187 - 15 2.0663 + 1 -20.5476 + 2 -1.3343 + 3 -0.7391 + 4 -0.5373 + 5 -0.4911 + 6 0.2095 + 7 0.3076 + 8 1.0348 + 9 1.1382 + 10 1.1731 + 11 1.1756 + 12 1.3853 + 13 1.4144 + 14 2.0187 + 15 2.0663 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.334301D+00 - MO Center= 4.7D-02, -6.0D-15, -3.6D-02, r^2= 5.1D-01 + MO Center= 4.7D-02, 2.5D-14, -3.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477397 1 O s 6 0.440290 1 O s 1 -0.211044 1 O s Vector 3 Occ=2.000000D+00 E=-7.390586D-01 - MO Center= -5.1D-02, -3.0D-14, -7.6D-02, r^2= 7.7D-01 + MO Center= -5.1D-02, 1.0D-14, -7.6D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502442 1 O px 7 0.292689 1 O px 18 0.244964 3 H s 16 -0.229444 2 H s Vector 4 Occ=2.000000D+00 E=-5.373027D-01 - MO Center= -1.6D-02, -1.6D-14, 1.7D-01, r^2= 6.8D-01 + MO Center= -1.6D-02, -1.3D-14, 1.7D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575104 1 O pz 9 0.435604 1 O pz 6 0.285926 1 O s Vector 5 Occ=2.000000D+00 E=-4.910788D-01 - MO Center= 7.4D-03, 4.0D-14, 8.5D-02, r^2= 6.1D-01 + MO Center= 7.4D-03, -3.8D-14, 8.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637011 1 O py 8 0.514434 1 O py Vector 6 Occ=0.000000D+00 E= 2.094916D-01 - MO Center= -3.0D-01, 5.0D-14, -4.9D-01, r^2= 2.7D+00 + MO Center= -3.0D-01, -9.9D-15, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.436075 1 O s 17 -1.165304 2 H s @@ -124974,7 +125854,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.189855 1 O pz Vector 7 Occ=0.000000D+00 E= 3.076427D-01 - MO Center= 3.2D-01, -1.3D-14, -5.2D-01, r^2= 2.9D+00 + MO Center= 3.2D-01, -1.6D-14, -5.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.604711 3 H s 17 -1.162864 2 H s @@ -124982,7 +125862,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.309827 1 O px Vector 8 Occ=0.000000D+00 E= 1.034760D+00 - MO Center= -5.2D-01, -4.2D-14, -3.6D-01, r^2= 1.1D+00 + MO Center= -5.2D-01, 7.1D-14, -3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.150523 2 H s 17 -0.763158 2 H s @@ -124991,7 +125871,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.157870 1 O dxx 13 -0.153328 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.138188D+00 - MO Center= -3.0D-02, -2.0D-14, 1.8D-01, r^2= 1.3D+00 + MO Center= -3.0D-02, -1.8D-14, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.950472 3 H s 7 -0.685567 1 O px @@ -125001,13 +125881,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.301475 3 H s 13 -0.172026 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.173106D+00 - MO Center= 4.3D-03, -1.6D-12, 1.0D-01, r^2= 1.1D+00 + MO Center= 4.3D-03, 2.3D-12, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034751 1 O py 4 -0.964454 1 O py Vector 11 Occ=0.000000D+00 E= 1.175631D+00 - MO Center= 3.1D-01, 1.6D-12, 3.9D-01, r^2= 9.5D-01 + MO Center= 3.1D-01, -2.3D-12, 3.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.356165 1 O s 5 -0.724821 1 O pz @@ -125017,7 +125897,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.192385 1 O dzz 16 0.175293 2 H s Vector 12 Occ=0.000000D+00 E= 1.385263D+00 - MO Center= -3.5D-01, 1.6D-14, -2.3D-01, r^2= 1.4D+00 + MO Center= -3.5D-01, -5.2D-14, -2.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.990492 1 O s 2 -1.247711 1 O s @@ -125027,7 +125907,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.341368 1 O dzz 13 -0.323393 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.414401D+00 - MO Center= 5.0D-01, 6.5D-15, -8.7D-02, r^2= 1.3D+00 + MO Center= 5.0D-01, -1.0D-14, -8.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.219231 1 O s 19 -1.416375 3 H s @@ -125037,13 +125917,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.266329 1 O pz 15 -0.258434 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.018670D+00 - MO Center= 1.7D-03, 3.4D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 1.7D-03, -7.5D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.728200 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.066302D+00 - MO Center= 3.0D-03, -5.2D-15, 1.4D-01, r^2= 6.2D-01 + MO Center= 3.0D-03, 1.5D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000256 1 O dzz 13 -0.618625 1 O dyy @@ -125056,9 +125936,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.380932109061 0.000000000000 -0.304951825177 - 0.000000000000 6.338480674478 0.000000000000 - -0.304951825177 0.000000000000 4.957548565417 + 1.380932108890 0.000000000000 -0.304951825348 + 0.000000000000 6.338480673819 0.000000000000 + -0.304951825348 0.000000000000 4.957548564929 Mulliken analysis of the total density -------------------------------------- @@ -125074,17 +125954,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.047132 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.744625 0.000000 0.182560 2 2 0 0 -2.508546 0.000000 4.918388 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.116173 0.000000 0.288538 2 0 2 0 -5.361626 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.790280 0.000000 1.238252 NWChem Property Module @@ -125106,12 +125986,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7461156129 A.U. - Dipole moment 1.8964510582 Debye(s) - DMX -0.1197987196 DMXEFC 0.0000000000 + Dipole moment 1.8964510581 Debye(s) + DMX -0.1197987197 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8926634362 DMZEFC 0.0000000000 + DMZ -1.8926634361 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8964510582 DEBYE(S) + Total dipole 1.8964510581 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -125129,8 +126009,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -125144,7 +126024,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 70.8s + Forming initial guess at 138.3s Loading old vectors from job with title : @@ -125152,7 +126032,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 70.8s + Starting SCF solution at 138.3s @@ -125167,75 +126047,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9914194956 8.57D-02 3.56D-02 66.5 - 2 -75.9918940199 6.14D-03 2.95D-03 66.5 - 3 -75.9918985498 2.34D-05 1.01D-05 66.5 - 4 -75.9918985498 7.25D-08 2.67D-08 66.6 + 1 -75.9914194956 8.57D-02 3.56D-02 135.2 + 2 -75.9918940199 6.14D-03 2.95D-03 135.3 + 3 -75.9918985498 2.34D-05 1.01D-05 135.3 + 4 -75.9918985498 7.25D-08 2.67D-08 135.4 Final RHF results ------------------ - Total SCF energy = -75.991898549829 - One-electron energy = -123.117795436338 - Two-electron energy = 37.934890684182 - Nuclear repulsion energy = 9.191006202328 + Total SCF energy = -75.991898549822 + One-electron energy = -123.117795437632 + Two-electron energy = 37.934890684732 + Nuclear repulsion energy = 9.191006203078 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5438 - 2 -1.3260 - 3 -0.7429 - 4 -0.5240 - 5 -0.4872 - 6 0.2060 - 7 0.3066 - 8 1.0008 - 9 1.1596 - 10 1.1756 - 11 1.1899 - 12 1.3776 - 13 1.4185 - 14 2.0166 - 15 2.0817 + 1 -20.5438 + 2 -1.3260 + 3 -0.7429 + 4 -0.5240 + 5 -0.4872 + 6 0.2060 + 7 0.3066 + 8 1.0008 + 9 1.1596 + 10 1.1756 + 11 1.1899 + 12 1.3776 + 13 1.4185 + 14 2.0166 + 15 2.0817 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.326032D+00 - MO Center= 4.8D-02, -7.8D-15, -2.6D-02, r^2= 5.1D-01 + MO Center= 4.8D-02, 2.6D-14, -2.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477696 1 O s 6 0.444836 1 O s 1 -0.211563 1 O s Vector 3 Occ=2.000000D+00 E=-7.429450D-01 - MO Center= -5.2D-02, -3.0D-14, -6.7D-02, r^2= 7.8D-01 + MO Center= -5.2D-02, 1.0D-14, -6.7D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499866 1 O px 7 0.291475 1 O px 18 0.245227 3 H s 16 -0.231542 2 H s Vector 4 Occ=2.000000D+00 E=-5.240236D-01 - MO Center= -1.4D-02, -1.7D-14, 1.6D-01, r^2= 6.7D-01 + MO Center= -1.4D-02, -1.5D-14, 1.6D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.581985 1 O pz 9 0.448360 1 O pz 6 0.268769 1 O s Vector 5 Occ=2.000000D+00 E=-4.872271D-01 - MO Center= 7.4D-03, 4.9D-14, 8.2D-02, r^2= 6.1D-01 + MO Center= 7.4D-03, -3.8D-14, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635862 1 O py 8 0.515746 1 O py Vector 6 Occ=0.000000D+00 E= 2.059760D-01 - MO Center= -3.2D-01, 4.8D-14, -4.3D-01, r^2= 2.7D+00 + MO Center= -3.2D-01, -1.0D-14, -4.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.430590 1 O s 17 -1.160976 2 H s @@ -125243,7 +126123,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.180999 1 O pz Vector 7 Occ=0.000000D+00 E= 3.066382D-01 - MO Center= 3.4D-01, -1.3D-14, -4.8D-01, r^2= 2.9D+00 + MO Center= 3.4D-01, -1.7D-14, -4.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.593400 3 H s 17 -1.146723 2 H s @@ -125251,7 +126131,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.307239 1 O px Vector 8 Occ=0.000000D+00 E= 1.000814D+00 - MO Center= -4.0D-01, -5.0D-14, -3.7D-01, r^2= 1.2D+00 + MO Center= -4.0D-01, 8.8D-14, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.050692 2 H s 17 -0.714176 2 H s @@ -125260,7 +126140,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.152744 1 O s Vector 9 Occ=0.000000D+00 E= 1.159553D+00 - MO Center= -1.5D-01, -1.6D-13, 3.6D-01, r^2= 1.1D+00 + MO Center= -1.5D-01, -4.6D-14, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.847840 1 O s 9 0.825400 1 O pz @@ -125270,13 +126150,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.218405 1 O dxz 15 -0.196641 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.175602D+00 - MO Center= 4.3D-03, 5.6D-14, 9.5D-02, r^2= 1.1D+00 + MO Center= 4.3D-03, 3.8D-13, 9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034153 1 O py 4 -0.965216 1 O py Vector 11 Occ=0.000000D+00 E= 1.189923D+00 - MO Center= 3.1D-01, 9.3D-14, 2.1D-01, r^2= 1.1D+00 + MO Center= 3.1D-01, -3.3D-13, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.136446 1 O s 18 -0.918690 3 H s @@ -125286,7 +126166,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.296492 1 O pz 10 -0.237966 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.377609D+00 - MO Center= -2.5D-01, 2.5D-14, -2.8D-01, r^2= 1.5D+00 + MO Center= -2.5D-01, -6.3D-14, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.365890 1 O s 2 -1.431801 1 O s @@ -125296,7 +126176,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.401713 1 O dzz 13 -0.399138 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.418472D+00 - MO Center= 4.0D-01, 4.5D-15, 3.9D-02, r^2= 1.3D+00 + MO Center= 4.0D-01, -2.8D-15, 3.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.598336 1 O px 6 1.554473 1 O s @@ -125306,13 +126186,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.186064 1 O dzz 10 -0.172836 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.016577D+00 - MO Center= 2.1D-03, 3.6D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= 2.1D-03, -8.0D-15, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729980 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.081708D+00 - MO Center= 3.3D-03, -4.2D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 3.3D-03, 1.5D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.980687 1 O dzz 13 -0.683945 1 O dyy @@ -125325,9 +126205,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.133140669280 0.000000000000 -0.299066974640 - 0.000000000000 6.454248283180 0.000000000000 - -0.299066974640 0.000000000000 5.321107613900 + 1.133140669142 0.000000000000 -0.299066974802 + 0.000000000000 6.454248282200 0.000000000000 + -0.299066974802 0.000000000000 5.321107613059 Mulliken analysis of the total density -------------------------------------- @@ -125343,17 +126223,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.053389 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.692079 0.000000 0.255584 2 2 0 0 -2.286091 0.000000 5.279124 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.120416 0.000000 0.283372 2 0 2 0 -5.373900 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.914300 0.000000 1.019971 NWChem Property Module @@ -125368,17 +126248,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6941348555 A.U. + Dipole moment 0.6941348554 A.U. DMX -0.0533891961 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.6920786020 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6941348555 A.U. + Total dipole 0.6941348554 A.U. Dipole moment 1.7643281529 Debye(s) DMX -0.1357028263 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7591016384 DMZEFC 0.0000000000 + DMZ -1.7591016383 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.7643281529 DEBYE(S) @@ -125398,8 +126278,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -125413,7 +126293,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 71.0s + Forming initial guess at 138.6s Loading old vectors from job with title : @@ -125421,7 +126301,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 71.0s + Starting SCF solution at 138.6s @@ -125436,75 +126316,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9839541280 8.86D-02 3.98D-02 66.6 - 2 -75.9844763426 7.13D-03 3.88D-03 66.6 - 3 -75.9844836269 2.85D-05 1.55D-05 66.7 - 4 -75.9844836269 2.72D-08 1.40D-08 66.7 + 1 -75.9839541280 8.86D-02 3.98D-02 135.5 + 2 -75.9844763426 7.13D-03 3.88D-03 135.5 + 3 -75.9844836269 2.85D-05 1.55D-05 135.6 + 4 -75.9844836269 2.72D-08 1.40D-08 135.7 Final RHF results ------------------ - Total SCF energy = -75.984483626904 - One-electron energy = -122.974013696675 - Two-electron energy = 37.893380105658 - Nuclear repulsion energy = 9.096149964112 + Total SCF energy = -75.984483626906 + One-electron energy = -122.974013698339 + Two-electron energy = 37.893380106358 + Nuclear repulsion energy = 9.096149965076 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5400 - 2 -1.3165 - 3 -0.7433 - 4 -0.5110 - 5 -0.4828 - 6 0.2005 - 7 0.3052 - 8 0.9641 - 9 1.1708 - 10 1.1784 - 11 1.2167 - 12 1.3699 - 13 1.4289 - 14 2.0161 - 15 2.0950 + 1 -20.5400 + 2 -1.3165 + 3 -0.7433 + 4 -0.5110 + 5 -0.4828 + 6 0.2005 + 7 0.3052 + 8 0.9641 + 9 1.1708 + 10 1.1784 + 11 1.2167 + 12 1.3699 + 13 1.4289 + 14 2.0161 + 15 2.0950 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.316499D+00 - MO Center= 4.8D-02, -9.8D-15, -1.6D-02, r^2= 5.2D-01 + MO Center= 4.8D-02, 2.7D-14, -1.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477759 1 O s 6 0.449786 1 O s 1 -0.212004 1 O s Vector 3 Occ=2.000000D+00 E=-7.433412D-01 - MO Center= -5.2D-02, -3.0D-14, -5.7D-02, r^2= 8.0D-01 + MO Center= -5.2D-02, 1.0D-14, -5.7D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496804 1 O px 7 0.291802 1 O px 18 0.245032 3 H s 16 -0.232711 2 H s Vector 4 Occ=2.000000D+00 E=-5.109690D-01 - MO Center= -1.2D-02, -2.0D-14, 1.6D-01, r^2= 6.7D-01 + MO Center= -1.2D-02, -1.7D-14, 1.6D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.588467 1 O pz 9 0.460959 1 O pz 6 0.249673 1 O s Vector 5 Occ=2.000000D+00 E=-4.828224D-01 - MO Center= 7.4D-03, 6.1D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 7.4D-03, -3.8D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634624 1 O py 8 0.517149 1 O py Vector 6 Occ=0.000000D+00 E= 2.005299D-01 - MO Center= -3.3D-01, 4.5D-14, -3.7D-01, r^2= 2.7D+00 + MO Center= -3.3D-01, -1.1D-14, -3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.416848 1 O s 17 -1.149517 2 H s @@ -125512,7 +126392,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.171360 1 O pz Vector 7 Occ=0.000000D+00 E= 3.052285D-01 - MO Center= 3.6D-01, -1.3D-14, -4.3D-01, r^2= 3.0D+00 + MO Center= 3.6D-01, -1.7D-14, -4.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.578316 3 H s 17 -1.131060 2 H s @@ -125520,7 +126400,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.305648 1 O px Vector 8 Occ=0.000000D+00 E= 9.640932D-01 - MO Center= -3.4D-01, -5.6D-14, -3.5D-01, r^2= 1.2D+00 + MO Center= -3.4D-01, 9.4D-14, -3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.988709 2 H s 17 -0.695590 2 H s @@ -125528,7 +126408,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.242633 3 H s 10 0.212696 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.170796D+00 - MO Center= -8.7D-02, -4.4D-13, 4.5D-01, r^2= 1.1D+00 + MO Center= -8.7D-02, 2.4D-14, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.047200 1 O s 9 0.902508 1 O pz @@ -125538,13 +126418,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.192998 1 O dyy 19 -0.184449 3 H s Vector 10 Occ=0.000000D+00 E= 1.178429D+00 - MO Center= 4.3D-03, 4.2D-13, 9.0D-02, r^2= 1.1D+00 + MO Center= 4.3D-03, 6.6D-14, 9.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033503 1 O py 4 -0.966036 1 O py Vector 11 Occ=0.000000D+00 E= 1.216654D+00 - MO Center= 1.6D-01, -2.9D-15, 4.8D-02, r^2= 1.2D+00 + MO Center= 1.6D-01, -8.7D-14, 4.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.998759 3 H s 6 -0.908392 1 O s @@ -125554,7 +126434,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.250594 3 H s 10 0.180654 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.369922D+00 - MO Center= -1.0D-01, 3.7D-14, -2.9D-01, r^2= 1.6D+00 + MO Center= -1.0D-01, -7.0D-14, -2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.531813 1 O s 2 -1.524624 1 O s @@ -125564,7 +126444,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.436237 1 O pz 7 -0.413190 1 O px Vector 13 Occ=0.000000D+00 E= 1.428882D+00 - MO Center= 2.6D-01, 2.6D-15, 1.5D-01, r^2= 1.3D+00 + MO Center= 2.6D-01, 1.1D-15, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.771785 1 O px 19 -1.153598 3 H s @@ -125573,13 +126453,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.169987 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.016112D+00 - MO Center= 2.4D-03, 3.6D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= 2.4D-03, -8.1D-15, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731000 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.094957D+00 - MO Center= 3.6D-03, -4.6D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 3.6D-03, 1.5D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.958861 1 O dzz 13 -0.734919 1 O dyy @@ -125592,9 +126472,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.909954364944 0.000000000000 -0.293182124238 - 0.000000000000 6.607514753114 0.000000000000 - -0.293182124238 0.000000000000 5.697560388170 + 0.909954364835 0.000000000000 -0.293182124392 + 0.000000000000 6.607514751787 0.000000000000 + -0.293182124392 0.000000000000 5.697560386952 Mulliken analysis of the total density -------------------------------------- @@ -125610,17 +126490,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.060038 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.636225 0.000000 0.328608 2 2 0 0 -2.056737 0.000000 5.652654 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.124759 0.000000 0.278206 2 0 2 0 -5.391566 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.032459 0.000000 0.824748 NWChem Property Module @@ -125636,18 +126516,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.6390511873 A.U. - DMX -0.0600384191 DMXEFC 0.0000000000 + DMX -0.0600384192 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.6362246523 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6390511873 A.U. - Dipole moment 1.6243183757 Debye(s) - DMX -0.1526035932 DMXEFC 0.0000000000 + Dipole moment 1.6243183756 Debye(s) + DMX -0.1526035933 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.6171339860 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6243183757 DEBYE(S) + Total dipole 1.6243183756 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -125665,8 +126545,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -125680,7 +126560,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 71.1s + Forming initial guess at 138.9s Loading old vectors from job with title : @@ -125688,7 +126568,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 71.1s + Starting SCF solution at 138.9s @@ -125703,75 +126583,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9750561559 9.15D-02 4.14D-02 66.7 - 2 -75.9756401533 8.02D-03 4.34D-03 66.8 - 3 -75.9756508589 3.69D-05 1.96D-05 66.8 - 4 -75.9756508590 2.44D-08 8.90D-09 66.8 + 1 -75.9750561559 9.15D-02 4.14D-02 135.8 + 2 -75.9756401533 8.02D-03 4.34D-03 135.8 + 3 -75.9756508589 3.69D-05 1.96D-05 135.9 + 4 -75.9756508590 2.44D-08 8.90D-09 136.0 Final RHF results ------------------ - Total SCF energy = -75.975650858981 - One-electron energy = -122.790893494297 - Two-electron energy = 37.837033187834 - Nuclear repulsion energy = 8.978209447482 + Total SCF energy = -75.975650858978 + One-electron energy = -122.790893495981 + Two-electron energy = 37.837033188570 + Nuclear repulsion energy = 8.978209448434 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5362 - 2 -1.3058 - 3 -0.7403 - 4 -0.4983 - 5 -0.4778 - 6 0.1931 - 7 0.3035 - 8 0.9303 - 9 1.1776 - 10 1.1816 - 11 1.2398 - 12 1.3615 - 13 1.4508 - 14 2.0174 - 15 2.1064 + 1 -20.5362 + 2 -1.3058 + 3 -0.7403 + 4 -0.4983 + 5 -0.4778 + 6 0.1931 + 7 0.3035 + 8 0.9303 + 9 1.1776 + 10 1.1816 + 11 1.2398 + 12 1.3615 + 13 1.4508 + 14 2.0174 + 15 2.1064 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.305789D+00 - MO Center= 4.8D-02, -1.2D-14, -5.6D-03, r^2= 5.2D-01 + MO Center= 4.8D-02, 2.7D-14, -5.6D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477601 1 O s 6 0.454994 1 O s 1 -0.212369 1 O s Vector 3 Occ=2.000000D+00 E=-7.402867D-01 - MO Center= -5.2D-02, -3.1D-14, -4.6D-02, r^2= 8.1D-01 + MO Center= -5.2D-02, 1.0D-14, -4.6D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493173 1 O px 7 0.293696 1 O px 18 0.244306 3 H s 16 -0.233046 2 H s Vector 4 Occ=2.000000D+00 E=-4.983417D-01 - MO Center= -9.9D-03, -2.4D-14, 1.5D-01, r^2= 6.7D-01 + MO Center= -9.9D-03, -2.0D-14, 1.5D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.594617 1 O pz 9 0.473196 1 O pz 6 0.228497 1 O s Vector 5 Occ=2.000000D+00 E=-4.778450D-01 - MO Center= 7.3D-03, 7.5D-14, 7.5D-02, r^2= 6.1D-01 + MO Center= 7.3D-03, -3.8D-14, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633302 1 O py 8 0.518637 1 O py Vector 6 Occ=0.000000D+00 E= 1.931404D-01 - MO Center= -3.4D-01, 4.1D-14, -3.1D-01, r^2= 2.8D+00 + MO Center= -3.4D-01, -1.1D-14, -3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.395563 1 O s 17 -1.130852 2 H s @@ -125779,7 +126659,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.160457 1 O pz Vector 7 Occ=0.000000D+00 E= 3.035097D-01 - MO Center= 3.7D-01, -1.3D-14, -3.7D-01, r^2= 3.1D+00 + MO Center= 3.7D-01, -1.7D-14, -3.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.558683 3 H s 17 -1.116410 2 H s @@ -125787,7 +126667,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.305221 1 O px Vector 8 Occ=0.000000D+00 E= 9.302585D-01 - MO Center= -3.0D-01, -6.1D-14, -3.2D-01, r^2= 1.3D+00 + MO Center= -3.0D-01, 9.7D-14, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.949065 2 H s 17 -0.699592 2 H s @@ -125796,7 +126676,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.166334 1 O s Vector 9 Occ=0.000000D+00 E= 1.177619D+00 - MO Center= -4.4D-02, -6.9D-13, 4.4D-01, r^2= 1.0D+00 + MO Center= -4.4D-02, 6.4D-14, 4.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.019138 1 O s 9 0.928528 1 O pz @@ -125805,13 +126685,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.182031 1 O dyy 19 -0.153849 3 H s Vector 10 Occ=0.000000D+00 E= 1.181629D+00 - MO Center= 4.4D-03, 6.7D-13, 8.6D-02, r^2= 1.1D+00 + MO Center= 4.4D-03, -4.9D-16, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032805 1 O py 4 -0.966909 1 O py Vector 11 Occ=0.000000D+00 E= 1.239824D+00 - MO Center= 4.8D-02, -8.3D-15, -2.7D-02, r^2= 1.3D+00 + MO Center= 4.8D-02, -5.7D-14, -2.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.963282 3 H s 6 -0.921314 1 O s @@ -125821,7 +126701,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.273685 1 O px 10 0.178467 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.361541D+00 - MO Center= 5.3D-02, 5.1D-14, -2.8D-01, r^2= 1.7D+00 + MO Center= 5.3D-02, -7.6D-14, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.576145 1 O s 2 -1.562025 1 O s @@ -125831,7 +126711,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.399037 1 O pz 18 0.253864 3 H s Vector 13 Occ=0.000000D+00 E= 1.450767D+00 - MO Center= 1.4D-01, 8.7D-16, 2.4D-01, r^2= 1.3D+00 + MO Center= 1.4D-01, 2.8D-15, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.891193 1 O px 19 -0.984165 3 H s @@ -125841,13 +126721,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.234164 3 H s Vector 14 Occ=0.000000D+00 E= 2.017413D+00 - MO Center= 2.6D-03, 3.7D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= 2.6D-03, -8.4D-15, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731581 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106414D+00 - MO Center= 3.9D-03, -5.6D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 3.9D-03, 1.5D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.937539 1 O dzz 13 -0.773809 1 O dyy @@ -125859,9 +126739,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.711373196053 0.000000000000 -0.287297273973 - 0.000000000000 6.798280084281 0.000000000000 - -0.287297273973 0.000000000000 6.086906888228 + 0.711373195652 0.000000000000 -0.287297274109 + 0.000000000000 6.798280082938 0.000000000000 + -0.287297274109 0.000000000000 6.086906887286 Mulliken analysis of the total density -------------------------------------- @@ -125877,17 +126757,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.067029 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.576619 0.000000 0.401632 2 2 0 0 -1.818609 0.000000 6.038977 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.129065 0.000000 0.273041 2 0 2 0 -5.414201 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.144014 0.000000 0.652585 NWChem Property Module @@ -125902,19 +126782,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5805018299 A.U. + Dipole moment 0.5805018298 A.U. DMX -0.0670288007 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5766190375 DMZEFC 0.0000000000 + DMZ -0.5766190374 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5805018299 A.U. + Total dipole 0.5805018298 A.U. - Dipole moment 1.4754996284 Debye(s) - DMX -0.1703715051 DMXEFC 0.0000000000 + Dipole moment 1.4754996281 Debye(s) + DMX -0.1703715053 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4656304799 DMZEFC 0.0000000000 + DMZ -1.4656304796 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4754996284 DEBYE(S) + Total dipole 1.4754996281 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -125932,8 +126812,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -125947,7 +126827,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 71.3s + Forming initial guess at 139.2s Loading old vectors from job with title : @@ -125955,7 +126835,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 71.3s + Starting SCF solution at 139.2s @@ -125970,82 +126850,82 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9648403692 9.44D-02 4.20D-02 66.9 - 2 -75.9655095451 2.92D-03 1.65D-03 66.9 - 3 -75.9655109504 3.27D-06 1.64D-06 67.0 - 4 -75.9655109504 7.46D-08 2.35D-08 67.0 + 1 -75.9648403692 9.44D-02 4.20D-02 136.1 + 2 -75.9655095451 2.92D-03 1.65D-03 136.1 + 3 -75.9655109504 3.27D-06 1.64D-06 136.2 + 4 -75.9655109504 7.46D-08 2.35D-08 136.3 Final RHF results ------------------ - Total SCF energy = -75.965510950408 - One-electron energy = -122.573096875657 - Two-electron energy = 37.767751902144 - Nuclear repulsion energy = 8.839834023106 + Total SCF energy = -75.965510950416 + One-electron energy = -122.573096877629 + Two-electron energy = 37.767751902992 + Nuclear repulsion energy = 8.839834024222 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5322 - 2 -1.2940 - 3 -0.7339 - 4 -0.4863 - 5 -0.4723 - 6 0.1839 - 7 0.3015 - 8 0.9012 - 9 1.1834 - 10 1.1852 - 11 1.2507 - 12 1.3518 - 13 1.4875 - 14 2.0205 - 15 2.1165 + 1 -20.5322 + 2 -1.2940 + 3 -0.7339 + 4 -0.4863 + 5 -0.4723 + 6 0.1839 + 7 0.3015 + 8 0.9012 + 9 1.1834 + 10 1.1852 + 11 1.2507 + 12 1.3518 + 13 1.4875 + 14 2.0205 + 15 2.1165 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.294021D+00 - MO Center= 4.7D-02, -1.4D-14, 4.1D-03, r^2= 5.3D-01 + MO Center= 4.7D-02, 2.8D-14, 4.1D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477241 1 O s 6 0.460388 1 O s 1 -0.212671 1 O s Vector 3 Occ=2.000000D+00 E=-7.339436D-01 - MO Center= -5.1D-02, -3.1D-14, -3.5D-02, r^2= 8.4D-01 + MO Center= -5.1D-02, 1.0D-14, -3.5D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488908 1 O px 7 0.297031 1 O px 18 0.243030 3 H s 16 -0.232648 2 H s Vector 4 Occ=2.000000D+00 E=-4.863234D-01 - MO Center= -7.6D-03, -3.0D-14, 1.4D-01, r^2= 6.6D-01 + MO Center= -7.6D-03, -2.5D-14, 1.4D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.600462 1 O pz 9 0.484828 1 O pz 6 0.205117 1 O s Vector 5 Occ=2.000000D+00 E=-4.723041D-01 - MO Center= 7.3D-03, 9.5D-14, 7.2D-02, r^2= 6.1D-01 + MO Center= 7.3D-03, -3.5D-14, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631914 1 O py 8 0.520187 1 O py Vector 6 Occ=0.000000D+00 E= 1.838905D-01 - MO Center= -3.5D-01, 3.8D-14, -2.6D-01, r^2= 2.8D+00 + MO Center= -3.5D-01, -1.1D-14, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.367463 1 O s 17 -1.105594 2 H s 19 -0.845224 3 H s 9 -0.282822 1 O pz Vector 7 Occ=0.000000D+00 E= 3.015419D-01 - MO Center= 3.7D-01, -1.3D-14, -3.2D-01, r^2= 3.2D+00 + MO Center= 3.7D-01, -1.6D-14, -3.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.534131 3 H s 17 -1.102820 2 H s @@ -126053,7 +126933,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.306069 1 O px Vector 8 Occ=0.000000D+00 E= 9.011616D-01 - MO Center= -2.9D-01, -6.8D-14, -2.8D-01, r^2= 1.5D+00 + MO Center= -2.9D-01, 9.8D-14, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.921919 2 H s 17 -0.716554 2 H s @@ -126062,7 +126942,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.157256 1 O s Vector 9 Occ=0.000000D+00 E= 1.183361D+00 - MO Center= -2.4D-02, -1.3D-12, 4.0D-01, r^2= 1.1D+00 + MO Center= -2.4D-02, 9.2D-14, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.949689 1 O pz 6 0.931787 1 O s @@ -126071,13 +126951,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.165526 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.185225D+00 - MO Center= 4.4D-03, 1.2D-12, 8.1D-02, r^2= 1.1D+00 + MO Center= 4.4D-03, -2.3D-14, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032069 1 O py 4 -0.967824 1 O py Vector 11 Occ=0.000000D+00 E= 1.250735D+00 - MO Center= -3.6D-02, -3.5D-15, -6.8D-02, r^2= 1.4D+00 + MO Center= -3.6D-02, -5.7D-14, -6.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.993300 1 O s 18 -0.902053 3 H s @@ -126087,7 +126967,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.191004 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.351773D+00 - MO Center= 1.7D-01, 7.4D-14, -2.5D-01, r^2= 1.7D+00 + MO Center= 1.7D-01, -8.2D-14, -2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.556647 1 O s 2 -1.568688 1 O s @@ -126097,22 +126977,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.350169 1 O pz 18 0.295805 3 H s Vector 13 Occ=0.000000D+00 E= 1.487469D+00 - MO Center= 6.3D-02, -1.1D-15, 3.0D-01, r^2= 1.3D+00 + MO Center= 6.3D-02, 4.0D-15, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.942223 1 O px 3 -0.863167 1 O px 19 -0.830978 3 H s 17 0.579148 2 H s - 12 0.434876 1 O dxz 16 0.403039 2 H s - 6 0.401528 1 O s 18 -0.399844 3 H s + 12 0.434876 1 O dxz 6 0.401528 1 O s + 16 0.403039 2 H s 18 -0.399844 3 H s Vector 14 Occ=0.000000D+00 E= 2.020543D+00 - MO Center= 2.8D-03, 3.7D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= 2.8D-03, -8.4D-15, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731889 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.116534D+00 - MO Center= 4.1D-03, -4.8D-15, 9.9D-02, r^2= 6.1D-01 + MO Center= 4.1D-03, 1.6D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.918377 1 O dzz 13 -0.802962 1 O dyy @@ -126124,9 +127004,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.537397162608 0.000000000000 -0.281412423844 - 0.000000000000 7.026544276680 0.000000000000 - -0.281412423844 0.000000000000 6.489147114073 + 0.537397162271 0.000000000000 -0.281412423972 + 0.000000000000 7.026544275000 0.000000000000 + -0.281412423972 0.000000000000 6.489147112729 Mulliken analysis of the total density -------------------------------------- @@ -126142,17 +127022,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.074253 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.512901 0.000000 0.474656 2 2 0 0 -1.570341 0.000000 6.438094 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.133162 0.000000 0.267875 2 0 2 0 -5.441241 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.248107 0.000000 0.503481 NWChem Property Module @@ -126167,19 +127047,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5182475505 A.U. - DMX -0.0742528158 DMXEFC 0.0000000000 + Dipole moment 0.5182475504 A.U. + DMX -0.0742528159 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5129006170 DMZEFC 0.0000000000 + DMZ -0.5129006169 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5182475505 A.U. + Total dipole 0.5182475504 A.U. - Dipole moment 1.3172638375 Debye(s) - DMX -0.1887332589 DMXEFC 0.0000000000 + Dipole moment 1.3172638373 Debye(s) + DMX -0.1887332590 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3036731855 DMZEFC 0.0000000000 + DMZ -1.3036731852 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3172638375 DEBYE(S) + Total dipole 1.3172638373 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -126197,8 +127077,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -126212,7 +127092,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 71.4s + Forming initial guess at 139.5s Loading old vectors from job with title : @@ -126220,7 +127100,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 71.4s + Starting SCF solution at 139.5s @@ -126235,75 +127115,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9534186126 9.70D-02 4.28D-02 67.0 - 2 -75.9541698698 3.39D-03 1.77D-03 67.1 - 3 -75.9541717174 4.43D-06 2.54D-06 67.1 - 4 -75.9541717174 9.59D-08 3.90D-08 67.1 + 1 -75.9534186127 9.70D-02 4.28D-02 136.4 + 2 -75.9541698699 3.39D-03 1.77D-03 136.4 + 3 -75.9541717174 4.43D-06 2.54D-06 136.5 + 4 -75.9541717174 9.59D-08 3.90D-08 136.6 Final RHF results ------------------ - Total SCF energy = -75.954171717397 - One-electron energy = -122.325471027592 - Two-electron energy = 37.687329093150 - Nuclear repulsion energy = 8.683970217045 + Total SCF energy = -75.954171717421 + One-electron energy = -122.325471029840 + Two-electron energy = 37.687329094104 + Nuclear repulsion energy = 8.683970218316 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5282 - 2 -1.2814 - 3 -0.7246 - 4 -0.4751 - 5 -0.4662 - 6 0.1730 - 7 0.2993 - 8 0.8773 - 9 1.1887 - 10 1.1892 - 11 1.2493 - 12 1.3405 - 13 1.5365 - 14 2.0255 - 15 2.1257 + 1 -20.5282 + 2 -1.2814 + 3 -0.7246 + 4 -0.4751 + 5 -0.4662 + 6 0.1730 + 7 0.2993 + 8 0.8773 + 9 1.1887 + 10 1.1892 + 11 1.2493 + 12 1.3405 + 13 1.5365 + 14 2.0255 + 15 2.1257 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.281352D+00 - MO Center= 4.5D-02, -1.8D-14, 1.3D-02, r^2= 5.3D-01 + MO Center= 4.5D-02, 2.9D-14, 1.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476708 1 O s 6 0.465956 1 O s 1 -0.212930 1 O s Vector 3 Occ=2.000000D+00 E=-7.245834D-01 - MO Center= -5.0D-02, -3.1D-14, -2.3D-02, r^2= 8.6D-01 + MO Center= -5.0D-02, 1.0D-14, -2.3D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483972 1 O px 7 0.301526 1 O px 18 0.241239 3 H s 16 -0.231632 2 H s Vector 4 Occ=2.000000D+00 E=-4.750711D-01 - MO Center= -5.1D-03, -4.0D-14, 1.3D-01, r^2= 6.6D-01 + MO Center= -5.1D-03, -3.3D-14, 1.3D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.605991 1 O pz 9 0.495593 1 O pz 6 0.179442 1 O s Vector 5 Occ=2.000000D+00 E=-4.662492D-01 - MO Center= 7.2D-03, 1.2D-13, 6.8D-02, r^2= 6.1D-01 + MO Center= 7.2D-03, -3.2D-14, 6.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.630490 1 O py 8 0.521765 1 O py Vector 6 Occ=0.000000D+00 E= 1.729670D-01 - MO Center= -3.4D-01, 3.4D-14, -2.1D-01, r^2= 2.8D+00 + MO Center= -3.4D-01, -1.0D-14, -2.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.333286 1 O s 17 -1.074992 2 H s @@ -126311,7 +127191,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.152234 2 H s Vector 7 Occ=0.000000D+00 E= 2.993483D-01 - MO Center= 3.7D-01, -1.3D-14, -2.6D-01, r^2= 3.2D+00 + MO Center= 3.7D-01, -1.5D-14, -2.6D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.504726 3 H s 17 -1.089838 2 H s @@ -126319,7 +127199,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.308246 1 O px Vector 8 Occ=0.000000D+00 E= 8.773268D-01 - MO Center= -2.8D-01, -7.9D-14, -2.3D-01, r^2= 1.6D+00 + MO Center= -2.8D-01, 9.8D-14, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.902665 2 H s 17 -0.740176 2 H s @@ -126327,7 +127207,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.226170 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.188662D+00 - MO Center= -1.4D-02, -3.5D-12, 3.6D-01, r^2= 1.1D+00 + MO Center= -1.4D-02, 2.2D-14, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.968914 1 O pz 5 -0.927785 1 O pz @@ -126335,13 +127215,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.155603 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.189209D+00 - MO Center= 4.5D-03, 3.4D-12, 7.6D-02, r^2= 1.1D+00 + MO Center= 4.5D-03, 7.2D-14, 7.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031311 1 O py 4 -0.968758 1 O py Vector 11 Occ=0.000000D+00 E= 1.249301D+00 - MO Center= -8.2D-02, 4.1D-15, -7.5D-02, r^2= 1.4D+00 + MO Center= -8.2D-02, -6.9D-14, -7.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.002613 1 O s 18 -0.851543 3 H s @@ -126351,7 +127231,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.194327 1 O dxx 7 -0.157245 1 O px Vector 12 Occ=0.000000D+00 E= 1.340494D+00 - MO Center= 2.3D-01, 1.1D-13, -2.1D-01, r^2= 1.7D+00 + MO Center= 2.3D-01, -9.6D-14, -2.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.530526 1 O s 2 -1.570507 1 O s @@ -126361,22 +127241,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.303022 3 H s 5 0.299678 1 O pz Vector 13 Occ=0.000000D+00 E= 1.536451D+00 - MO Center= 2.6D-02, -3.4D-15, 3.2D-01, r^2= 1.2D+00 + MO Center= 2.6D-02, 5.3D-15, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.952104 1 O px 3 -0.794747 1 O px - 19 -0.718498 3 H s 17 0.524805 2 H s - 12 0.524241 1 O dxz 18 -0.521431 3 H s + 19 -0.718498 3 H s 12 0.524241 1 O dxz + 17 0.524805 2 H s 18 -0.521431 3 H s 16 0.507584 2 H s 6 0.292059 1 O s Vector 14 Occ=0.000000D+00 E= 2.025482D+00 - MO Center= 2.9D-03, 3.8D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 2.9D-03, -9.1D-15, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732019 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.125721D+00 - MO Center= 4.3D-03, -6.9D-15, 9.1D-02, r^2= 6.1D-01 + MO Center= 4.3D-03, 1.7D-14, 9.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.902169 1 O dzz 13 -0.824466 1 O dyy @@ -126388,9 +127268,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.388026264607 0.000000000000 -0.275527573852 - 0.000000000000 7.292307330312 0.000000000000 - -0.275527573852 0.000000000000 6.904281065705 + 0.388026264332 0.000000000000 -0.275527573971 + 0.000000000000 7.292307328267 0.000000000000 + -0.275527573971 0.000000000000 6.904281063936 Mulliken analysis of the total density -------------------------------------- @@ -126406,17 +127286,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.081535 0.000000 -0.072583 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.444848 0.000000 0.547680 2 2 0 0 -1.311456 0.000000 6.850005 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.136847 0.000000 0.262709 2 0 2 0 -5.472025 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.343794 0.000000 0.377435 NWChem Property Module @@ -126431,19 +127311,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4522583954 A.U. - DMX -0.0815347501 DMXEFC 0.0000000000 + Dipole moment 0.4522583953 A.U. + DMX -0.0815347502 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4448479973 DMZEFC 0.0000000000 + DMZ -0.4448479972 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4522583954 A.U. + Total dipole 0.4522583953 A.U. - Dipole moment 1.1495348679 Debye(s) - DMX -0.2072422297 DMXEFC 0.0000000000 + Dipole moment 1.1495348677 Debye(s) + DMX -0.2072422298 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1306993724 DMZEFC 0.0000000000 + DMZ -1.1306993721 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.1495348679 DEBYE(S) + Total dipole 1.1495348677 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -126461,8 +127341,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -126476,7 +127356,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 71.6s + Forming initial guess at 139.8s Loading old vectors from job with title : @@ -126484,7 +127364,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 71.6s + Starting SCF solution at 139.8s @@ -126499,57 +127379,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8039778995 1.23D+00 7.11D-01 67.2 - 2 -75.9140713796 4.48D-01 1.67D-01 67.2 - 3 -75.9284411993 1.79D-01 6.63D-02 67.2 - 4 -75.9313080062 8.02D-03 3.45D-03 67.2 - 5 -75.9313144083 4.23D-05 2.11D-05 67.3 - 6 -75.9313144086 8.06D-08 4.88D-08 67.3 + 1 -75.8039778995 1.23D+00 7.11D-01 136.6 + 2 -75.9140713795 4.48D-01 1.67D-01 136.7 + 3 -75.9284411993 1.79D-01 6.63D-02 136.7 + 4 -75.9313080062 8.02D-03 3.45D-03 136.8 + 5 -75.9313144083 4.23D-05 2.11D-05 136.9 + 6 -75.9313144086 8.06D-08 4.88D-08 137.0 Final RHF results ------------------ - Total SCF energy = -75.931314408567 - One-electron energy = -121.777374567873 - Two-electron energy = 37.215843145460 - Nuclear repulsion energy = 8.630217013845 + Total SCF energy = -75.931314408564 + One-electron energy = -121.777374565710 + Two-electron energy = 37.215843144514 + Nuclear repulsion energy = 8.630217012632 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5942 - 2 -1.3457 - 3 -0.6520 - 4 -0.5721 - 5 -0.5088 - 6 0.1595 - 7 0.2766 - 8 0.9315 - 9 1.0614 - 10 1.1103 - 11 1.1570 - 12 1.3266 - 13 1.4442 - 14 2.0351 - 15 2.0595 + 1 -20.5942 + 2 -1.3457 + 3 -0.6520 + 4 -0.5721 + 5 -0.5088 + 6 0.1595 + 7 0.2766 + 8 0.9315 + 9 1.0614 + 10 1.1103 + 11 1.1570 + 12 1.3266 + 13 1.4442 + 14 2.0351 + 15 2.0595 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.345671D+00 - MO Center= 2.9D-02, -5.6D-16, -9.5D-02, r^2= 5.1D-01 + MO Center= 2.9D-02, 2.6D-14, -9.5D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465944 1 O s 6 0.445513 1 O s 1 -0.205698 1 O s 18 0.153025 3 H s Vector 3 Occ=2.000000D+00 E=-6.520481D-01 - MO Center= 6.3D-03, -2.1D-14, 7.0D-02, r^2= 8.1D-01 + MO Center= 6.3D-03, 4.2D-15, 7.0D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.464883 1 O pz 6 0.405233 1 O s @@ -126557,20 +127437,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.216013 1 O s Vector 4 Occ=2.000000D+00 E=-5.721128D-01 - MO Center= -8.1D-02, -4.3D-14, -1.0D-01, r^2= 8.3D-01 + MO Center= -8.1D-02, 6.3D-15, -1.0D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.532309 1 O px 7 0.364150 1 O px 17 -0.243942 2 H s 16 -0.227373 2 H s Vector 5 Occ=2.000000D+00 E=-5.087976D-01 - MO Center= 9.4D-03, 8.0D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= 9.4D-03, -5.8D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647478 1 O py 8 0.502787 1 O py Vector 6 Occ=0.000000D+00 E= 1.594815D-01 - MO Center= -2.8D-01, 6.3D-14, -8.6D-01, r^2= 1.9D+00 + MO Center= -2.8D-01, -1.3D-14, -8.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.016009 2 H s 6 -0.979600 1 O s @@ -126578,7 +127458,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.311615 1 O pz 7 0.174747 1 O px Vector 7 Occ=0.000000D+00 E= 2.766479D-01 - MO Center= 3.0D-01, -8.4D-15, -8.0D-01, r^2= 2.1D+00 + MO Center= 3.0D-01, -1.5D-14, -8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.820341 3 H s 17 -1.217329 2 H s @@ -126586,7 +127466,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.313876 1 O px 9 0.211252 1 O pz Vector 8 Occ=0.000000D+00 E= 9.315404D-01 - MO Center= -5.4D-01, -7.2D-15, -6.5D-01, r^2= 1.3D+00 + MO Center= -5.4D-01, 1.2D-14, -6.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.285347 2 H s 16 -1.110189 2 H s @@ -126595,7 +127475,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.248797 1 O s 5 -0.246039 1 O pz Vector 9 Occ=0.000000D+00 E= 1.061413D+00 - MO Center= 2.0D-01, -6.1D-15, -3.2D-01, r^2= 1.4D+00 + MO Center= 2.0D-01, 1.6D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.168740 1 O s 18 1.069402 3 H s @@ -126605,7 +127485,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.224204 2 H s 5 0.219206 1 O pz Vector 10 Occ=0.000000D+00 E= 1.110250D+00 - MO Center= 9.8D-02, -5.6D-13, 5.0D-01, r^2= 1.1D+00 + MO Center= 9.8D-02, 3.5D-13, 5.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.950510 1 O s 2 -0.947076 1 O s @@ -126614,13 +127494,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.330396 1 O dxx 13 -0.303161 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.156970D+00 - MO Center= 7.9D-03, 4.7D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= 7.9D-03, -3.2D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039957 1 O py 4 -0.957496 1 O py Vector 12 Occ=0.000000D+00 E= 1.326618D+00 - MO Center= 4.8D-02, 1.9D-15, 8.9D-02, r^2= 1.4D+00 + MO Center= 4.8D-02, -6.0D-16, 8.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.323553 1 O px 19 -1.005747 3 H s @@ -126628,7 +127508,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.244103 3 H s 6 0.200084 1 O s Vector 13 Occ=0.000000D+00 E= 1.444165D+00 - MO Center= 4.0D-02, 1.3D-14, -9.3D-02, r^2= 1.3D+00 + MO Center= 4.0D-02, -1.5D-14, -9.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.591168 1 O s 9 -1.487546 1 O pz @@ -126638,13 +127518,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.273043 1 O dxx 17 -0.202337 2 H s Vector 14 Occ=0.000000D+00 E= 2.035109D+00 - MO Center= 5.2D-03, -3.6D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= 5.2D-03, 1.9D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.720505 1 O dyz 11 -0.184798 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.059503D+00 - MO Center= 6.4D-03, 8.8D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 6.4D-03, -2.8D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.005699 1 O dxx 13 -0.583042 1 O dyy @@ -126653,13 +127533,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.223225142538 0.000000000000 -0.606333877414 - 0.000000000000 7.275945936322 0.000000000000 - -0.606333877414 0.000000000000 2.052720793784 + 5.223225143596 0.000000000000 -0.606333877665 + 0.000000000000 7.275945938367 0.000000000000 + -0.606333877665 0.000000000000 2.052720794771 Mulliken analysis of the total density -------------------------------------- @@ -126675,7 +127555,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.014812 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 @@ -126685,7 +127565,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.157318 0.000000 0.566992 2 0 2 0 -5.498062 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.345919 0.000000 4.700327 NWChem Property Module @@ -126698,7 +127578,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1310379899 A.U. DMX -0.0148121853 DMXEFC 0.0000000000 @@ -126708,7 +127588,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 1.1310379899 A.U. Dipole moment 2.8748335454 Debye(s) - DMX -0.0376491042 DMXEFC 0.0000000000 + DMX -0.0376491041 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.8745870066 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -126730,8 +127610,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -126745,7 +127625,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 71.8s + Forming initial guess at 140.1s Loading old vectors from job with title : @@ -126753,7 +127633,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 71.8s + Starting SCF solution at 140.1s @@ -126768,55 +127648,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9456387882 1.26D-01 5.40D-02 67.3 - 2 -75.9471841143 1.24D-02 6.96D-03 67.4 - 3 -75.9472111868 6.05D-05 4.53D-05 67.4 - 4 -75.9472111872 5.25D-08 1.96D-08 67.5 + 1 -75.9456387882 1.26D-01 5.40D-02 137.0 + 2 -75.9471841143 1.24D-02 6.96D-03 137.1 + 3 -75.9472111868 6.05D-05 4.53D-05 137.1 + 4 -75.9472111872 5.25D-08 1.96D-08 137.3 Final RHF results ------------------ - Total SCF energy = -75.947211187245 - One-electron energy = -122.088571131222 - Two-electron energy = 37.361401300772 - Nuclear repulsion energy = 8.779958643205 + Total SCF energy = -75.947211187236 + One-electron energy = -122.088571129158 + Two-electron energy = 37.361401299865 + Nuclear repulsion energy = 8.779958642057 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5890 - 2 -1.3510 - 3 -0.6469 - 4 -0.5877 - 5 -0.5083 - 6 0.1685 - 7 0.2830 - 8 0.9294 - 9 1.0931 - 10 1.1306 - 11 1.1581 - 12 1.3385 - 13 1.4645 - 14 2.0352 - 15 2.0435 + 1 -20.5890 + 2 -1.3510 + 3 -0.6469 + 4 -0.5877 + 5 -0.5083 + 6 0.1685 + 7 0.2830 + 8 0.9294 + 9 1.0931 + 10 1.1306 + 11 1.1581 + 12 1.3385 + 13 1.4645 + 14 2.0352 + 15 2.0435 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.350988D+00 - MO Center= 3.4D-02, -2.3D-15, -9.5D-02, r^2= 5.0D-01 + MO Center= 3.4D-02, 2.7D-14, -9.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466461 1 O s 6 0.441215 1 O s 1 -0.205872 1 O s 18 0.155133 3 H s Vector 3 Occ=2.000000D+00 E=-6.468790D-01 - MO Center= 1.8D-02, -2.0D-14, 1.0D-01, r^2= 7.6D-01 + MO Center= 1.8D-02, 6.7D-15, 1.0D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.470349 1 O pz 6 0.390877 1 O s @@ -126824,20 +127704,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.205220 1 O s 3 -0.172569 1 O px Vector 4 Occ=2.000000D+00 E=-5.876969D-01 - MO Center= -9.7D-02, -4.7D-14, -1.1D-01, r^2= 8.4D-01 + MO Center= -9.7D-02, 4.8D-15, -1.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507243 1 O px 7 0.343051 1 O px 16 -0.247847 2 H s 17 -0.237308 2 H s Vector 5 Occ=2.000000D+00 E=-5.083148D-01 - MO Center= 9.7D-03, 8.5D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 9.7D-03, -6.0D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646277 1 O py 8 0.504055 1 O py Vector 6 Occ=0.000000D+00 E= 1.684553D-01 - MO Center= -2.9D-01, 6.6D-14, -8.6D-01, r^2= 1.9D+00 + MO Center= -2.9D-01, -1.3D-14, -8.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.046669 1 O s 17 -1.044734 2 H s @@ -126845,7 +127725,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.292922 1 O pz 7 -0.177916 1 O px Vector 7 Occ=0.000000D+00 E= 2.829826D-01 - MO Center= 3.1D-01, -1.0D-14, -7.8D-01, r^2= 2.2D+00 + MO Center= 3.1D-01, -1.6D-14, -7.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.800614 3 H s 17 -1.179758 2 H s @@ -126853,7 +127733,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.318832 1 O px 9 0.200624 1 O pz Vector 8 Occ=0.000000D+00 E= 9.294133D-01 - MO Center= -4.6D-01, -2.3D-15, -5.5D-01, r^2= 1.4D+00 + MO Center= -4.6D-01, 5.9D-15, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.193978 2 H s 16 -1.047424 2 H s @@ -126863,7 +127743,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.189468 1 O pz 9 0.180637 1 O pz Vector 9 Occ=0.000000D+00 E= 1.093114D+00 - MO Center= -5.5D-02, 1.1D-15, 1.1D-01, r^2= 1.7D+00 + MO Center= -5.5D-02, -2.1D-14, 1.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.014208 1 O s 2 -1.090033 1 O s @@ -126873,7 +127753,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.298097 2 H s 7 -0.262670 1 O px Vector 10 Occ=0.000000D+00 E= 1.130608D+00 - MO Center= 2.5D-01, -8.5D-13, 9.1D-02, r^2= 1.0D+00 + MO Center= 2.5D-01, 5.9D-13, 9.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.982464 1 O s 5 -0.789999 1 O pz @@ -126883,13 +127763,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.245423 1 O px 10 -0.164861 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.158148D+00 - MO Center= 7.8D-03, 7.5D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 7.8D-03, -5.1D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039361 1 O py 4 -0.958300 1 O py Vector 12 Occ=0.000000D+00 E= 1.338540D+00 - MO Center= 8.6D-02, 4.9D-16, 5.9D-02, r^2= 1.4D+00 + MO Center= 8.6D-02, 7.4D-17, 5.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.332703 1 O px 19 -1.059121 3 H s @@ -126897,7 +127777,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.318345 1 O s 18 0.276020 3 H s Vector 13 Occ=0.000000D+00 E= 1.464495D+00 - MO Center= 2.6D-02, 1.6D-14, -1.1D-01, r^2= 1.3D+00 + MO Center= 2.6D-02, -1.3D-14, -1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.748559 1 O s 9 -1.485593 1 O pz @@ -126907,13 +127787,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.308698 1 O dxx 17 -0.257357 2 H s Vector 14 Occ=0.000000D+00 E= 2.035199D+00 - MO Center= 4.0D-03, -3.5D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 4.0D-03, 1.9D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.710611 1 O dyz 11 -0.260888 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.043511D+00 - MO Center= 6.4D-03, 6.6D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 6.4D-03, -3.1D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.015174 1 O dxx 13 -0.497819 1 O dyy @@ -126922,13 +127802,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.729382347300 0.000000000000 -0.596525794018 - 0.000000000000 7.016724932701 0.000000000000 - -0.596525794018 0.000000000000 2.287342585401 + 4.729382348339 0.000000000000 -0.596525794257 + 0.000000000000 7.016724934563 0.000000000000 + -0.596525794257 0.000000000000 2.287342586224 Mulliken analysis of the total density -------------------------------------- @@ -126944,7 +127824,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.016265 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 @@ -126954,7 +127834,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.155197 0.000000 0.558382 2 0 2 0 -5.473623 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.494002 0.000000 4.251455 NWChem Property Module @@ -126967,19 +127847,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.1089864138 A.U. + Dipole moment 1.1089864139 A.U. DMX -0.0162647695 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.1088671351 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.1089864138 A.U. + Total dipole 1.1089864139 A.U. Dipole moment 2.8187836063 Debye(s) - DMX -0.0413412329 DMXEFC 0.0000000000 + DMX -0.0413412328 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8184804277 DMZEFC 0.0000000000 + DMZ -2.8184804278 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8187836063 DEBYE(S) @@ -126999,8 +127879,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -127014,7 +127894,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 71.9s + Forming initial guess at 140.4s Loading old vectors from job with title : @@ -127022,7 +127902,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 71.9s + Starting SCF solution at 140.4s @@ -127037,64 +127917,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9598370406 1.17D-01 4.15D-02 67.5 - 2 -75.9611003321 9.98D-03 5.23D-03 67.5 - 3 -75.9611166037 4.69D-05 3.34D-05 67.6 - 4 -75.9611166040 3.29D-08 1.37D-08 67.6 + 1 -75.9598370406 1.17D-01 4.15D-02 137.3 + 2 -75.9611003321 9.98D-03 5.23D-03 137.4 + 3 -75.9611166037 4.69D-05 3.34D-05 137.4 + 4 -75.9611166040 3.29D-08 1.37D-08 137.5 Final RHF results ------------------ - Total SCF energy = -75.961116603987 - One-electron energy = -122.378173237018 - Two-electron energy = 37.496950979024 - Nuclear repulsion energy = 8.920105654007 + Total SCF energy = -75.961116603975 + One-electron energy = -122.378173235102 + Two-electron energy = 37.496950978180 + Nuclear repulsion energy = 8.920105652948 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5837 - 2 -1.3552 - 3 -0.6444 - 4 -0.6012 - 5 -0.5077 - 6 0.1770 - 7 0.2892 - 8 0.9283 - 9 1.1068 - 10 1.1594 - 11 1.1642 - 12 1.3513 - 13 1.4848 - 14 2.0252 - 15 2.0362 + 1 -20.5837 + 2 -1.3552 + 3 -0.6444 + 4 -0.6012 + 5 -0.5077 + 6 0.1770 + 7 0.2892 + 8 0.9283 + 9 1.1068 + 10 1.1594 + 11 1.1642 + 12 1.3513 + 13 1.4848 + 14 2.0252 + 15 2.0362 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.355152D+00 - MO Center= 3.9D-02, -4.4D-15, -9.4D-02, r^2= 5.0D-01 + MO Center= 3.9D-02, 2.7D-14, -9.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467492 1 O s 6 0.436881 1 O s 1 -0.206180 1 O s 18 0.157460 3 H s Vector 3 Occ=2.000000D+00 E=-6.443635D-01 - MO Center= 2.7D-02, -9.5D-15, 1.0D-01, r^2= 7.2D-01 + MO Center= 2.7D-02, 7.6D-15, 1.0D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.441539 1 O pz 6 0.356431 1 O s - 9 0.279101 1 O pz 3 -0.278720 1 O px + 3 -0.278720 1 O px 9 0.279101 1 O pz 18 -0.261167 3 H s 2 0.181636 1 O s 7 -0.169852 1 O px 19 -0.157349 3 H s Vector 4 Occ=2.000000D+00 E=-6.012377D-01 - MO Center= -1.1D-01, -4.7D-14, -9.1D-02, r^2= 8.5D-01 + MO Center= -1.1D-01, -3.0D-15, -9.1D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.449174 1 O px 7 0.302116 1 O px @@ -127103,13 +127983,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.162293 1 O s Vector 5 Occ=2.000000D+00 E=-5.076581D-01 - MO Center= 1.0D-02, 7.9D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 1.0D-02, -5.4D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645186 1 O py 8 0.505220 1 O py Vector 6 Occ=0.000000D+00 E= 1.770181D-01 - MO Center= -3.0D-01, 6.6D-14, -8.5D-01, r^2= 2.0D+00 + MO Center= -3.0D-01, -1.0D-14, -8.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.111407 1 O s 17 -1.071589 2 H s @@ -127117,7 +127997,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.276126 1 O pz 7 -0.179089 1 O px Vector 7 Occ=0.000000D+00 E= 2.891677D-01 - MO Center= 3.3D-01, -1.1D-14, -7.6D-01, r^2= 2.2D+00 + MO Center= 3.3D-01, -1.8D-14, -7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.786872 3 H s 17 -1.153024 2 H s @@ -127125,17 +128005,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.321365 1 O px 9 0.188297 1 O pz Vector 8 Occ=0.000000D+00 E= 9.283327D-01 - MO Center= -4.2D-01, -1.4D-15, -4.6D-01, r^2= 1.5D+00 + MO Center= -4.2D-01, 4.1D-15, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.101475 2 H s 16 -1.008921 2 H s 18 0.564982 3 H s 19 -0.515991 3 H s - 6 -0.425993 1 O s 12 -0.285386 1 O dxz - 7 -0.284270 1 O px 9 0.195313 1 O pz + 6 -0.425993 1 O s 7 -0.284270 1 O px + 12 -0.285386 1 O dxz 9 0.195313 1 O pz 5 -0.163408 1 O pz 2 0.161963 1 O s Vector 9 Occ=0.000000D+00 E= 1.106800D+00 - MO Center= -1.1D-01, -1.2D-13, 4.4D-01, r^2= 1.5D+00 + MO Center= -1.1D-01, 3.6D-14, 4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.204756 1 O s 2 -1.157093 1 O s @@ -127145,13 +128025,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.379110 1 O pz 15 -0.353513 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.159403D+00 - MO Center= 7.8D-03, -2.0D-12, 1.4D-01, r^2= 1.1D+00 + MO Center= 7.8D-03, 1.4D-12, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038830 1 O py 4 -0.959026 1 O py Vector 11 Occ=0.000000D+00 E= 1.164242D+00 - MO Center= 2.2D-01, 2.0D-12, -2.1D-01, r^2= 1.0D+00 + MO Center= 2.2D-01, -1.3D-12, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.867380 3 H s 5 0.749830 1 O pz @@ -127161,7 +128041,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.158402 1 O px Vector 12 Occ=0.000000D+00 E= 1.351303D+00 - MO Center= 1.4D-01, -8.1D-16, 2.3D-02, r^2= 1.3D+00 + MO Center= 1.4D-01, 1.0D-15, 2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.333851 1 O px 19 -1.122017 3 H s @@ -127170,7 +128050,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.216031 1 O s Vector 13 Occ=0.000000D+00 E= 1.484785D+00 - MO Center= 1.1D-02, 2.2D-14, -1.3D-01, r^2= 1.3D+00 + MO Center= 1.1D-02, -1.5D-14, -1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.884552 1 O s 9 -1.468140 1 O pz @@ -127180,14 +128060,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.357227 1 O dxx 17 -0.307832 2 H s Vector 14 Occ=0.000000D+00 E= 2.025219D+00 - MO Center= 6.4D-03, 1.1D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 6.4D-03, -4.7D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.010690 1 O dxx 15 -0.565090 1 O dzz 13 -0.389505 1 O dyy 6 -0.155437 1 O s Vector 15 Occ=0.000000D+00 E= 2.036229D+00 - MO Center= 2.2D-03, -4.0D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 2.2D-03, 2.0D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.689356 1 O dyz 11 -0.374778 1 O dxy @@ -127195,13 +128075,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.260144687507 0.000000000000 -0.586717710757 - 0.000000000000 6.795002790312 0.000000000000 - -0.586717710757 0.000000000000 2.534858102805 + 4.260144688524 0.000000000000 -0.586717710986 + 0.000000000000 6.795002791965 0.000000000000 + -0.586717710986 0.000000000000 2.534858103441 Mulliken analysis of the total density -------------------------------------- @@ -127217,17 +128097,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.019450 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.080079 0.000000 -0.401632 2 2 0 0 -4.206410 0.000000 2.513318 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.155404 0.000000 0.549773 2 0 2 0 -5.448110 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.645330 0.000000 3.825641 NWChem Property Module @@ -127240,21 +128120,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0802545554 A.U. + Dipole moment 1.0802545555 A.U. DMX -0.0194504093 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.0800794351 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0802545554 A.U. + Total dipole 1.0802545555 A.U. - Dipole moment 2.7457539547 Debye(s) - DMX -0.0494383829 DMXEFC 0.0000000000 + Dipole moment 2.7457539548 Debye(s) + DMX -0.0494383828 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7453088398 DMZEFC 0.0000000000 + DMZ -2.7453088399 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7457539547 DEBYE(S) + Total dipole 2.7457539548 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -127272,8 +128152,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -127287,7 +128167,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 72.1s + Forming initial guess at 140.7s Loading old vectors from job with title : @@ -127295,7 +128175,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 72.1s + Starting SCF solution at 140.7s @@ -127310,55 +128190,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9716004372 1.09D-01 5.34D-02 67.6 - 2 -75.9726321969 7.94D-03 3.25D-03 67.7 - 3 -75.9726418824 3.76D-05 2.30D-05 67.7 - 4 -75.9726418826 2.50D-08 8.98D-09 67.8 + 1 -75.9716004372 1.09D-01 5.34D-02 137.6 + 2 -75.9726321969 7.94D-03 3.25D-03 137.6 + 3 -75.9726418824 3.76D-05 2.30D-05 137.7 + 4 -75.9726418826 2.50D-08 8.98D-09 137.8 Final RHF results ------------------ - Total SCF energy = -75.972641882611 - One-electron energy = -122.639854814365 - Two-electron energy = 37.620181237203 - Nuclear repulsion energy = 9.047031694551 + Total SCF energy = -75.972641882616 + One-electron energy = -122.639854813075 + Two-electron energy = 37.620181236645 + Nuclear repulsion energy = 9.047031693814 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5785 - 2 -1.3581 - 3 -0.6491 - 4 -0.6073 - 5 -0.5068 - 6 0.1849 - 7 0.2948 - 8 0.9315 - 9 1.1141 - 10 1.1607 - 11 1.1944 - 12 1.3647 - 13 1.5001 - 14 2.0070 - 15 2.0379 + 1 -20.5785 + 2 -1.3581 + 3 -0.6491 + 4 -0.6073 + 5 -0.5068 + 6 0.1849 + 7 0.2948 + 8 0.9315 + 9 1.1141 + 10 1.1607 + 11 1.1944 + 12 1.3647 + 13 1.5001 + 14 2.0070 + 15 2.0379 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.358084D+00 - MO Center= 4.5D-02, -6.3D-15, -9.1D-02, r^2= 4.9D-01 + MO Center= 4.5D-02, 2.7D-14, -9.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468868 1 O s 6 0.432780 1 O s 1 -0.206600 1 O s 18 0.159879 3 H s Vector 3 Occ=2.000000D+00 E=-6.491004D-01 - MO Center= 1.0D-02, -9.8D-15, 3.5D-02, r^2= 7.2D-01 + MO Center= 1.0D-02, 1.3D-14, 3.5D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.411968 1 O px 5 -0.338692 1 O pz @@ -127367,7 +128247,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.160391 3 H s Vector 4 Occ=2.000000D+00 E=-6.073213D-01 - MO Center= -9.9D-02, -4.4D-14, -5.1D-03, r^2= 8.4D-01 + MO Center= -9.9D-02, -1.1D-14, -5.1D-03, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.387972 1 O pz 3 0.322086 1 O px @@ -127376,13 +128256,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.199997 2 H s 2 0.153390 1 O s Vector 5 Occ=2.000000D+00 E=-5.067761D-01 - MO Center= 1.0D-02, 8.0D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 1.0D-02, -5.3D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644180 1 O py 8 0.506309 1 O py Vector 6 Occ=0.000000D+00 E= 1.848553D-01 - MO Center= -3.1D-01, 6.7D-14, -8.3D-01, r^2= 2.1D+00 + MO Center= -3.1D-01, -9.7D-15, -8.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.172494 1 O s 17 -1.096827 2 H s @@ -127390,7 +128270,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.261121 1 O pz 7 -0.178803 1 O px Vector 7 Occ=0.000000D+00 E= 2.947930D-01 - MO Center= 3.4D-01, -1.3D-14, -7.4D-01, r^2= 2.3D+00 + MO Center= 3.4D-01, -1.9D-14, -7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.777058 3 H s 17 -1.133683 2 H s @@ -127398,7 +128278,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.321840 1 O px 9 0.174788 1 O pz Vector 8 Occ=0.000000D+00 E= 9.315130D-01 - MO Center= -4.0D-01, -1.5D-15, -3.8D-01, r^2= 1.5D+00 + MO Center= -4.0D-01, 3.7D-15, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.017671 2 H s 16 -0.990216 2 H s @@ -127408,7 +128288,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.152115 1 O pz Vector 9 Occ=0.000000D+00 E= 1.114077D+00 - MO Center= -1.1D-01, -1.8D-13, 5.2D-01, r^2= 1.4D+00 + MO Center= -1.1D-01, 6.4D-14, 5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.137274 1 O s 2 -1.114852 1 O s @@ -127418,13 +128298,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.353393 3 H s 18 0.320098 3 H s Vector 10 Occ=0.000000D+00 E= 1.160742D+00 - MO Center= 7.7D-03, -3.7D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= 7.7D-03, 4.8D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038347 1 O py 4 -0.959691 1 O py Vector 11 Occ=0.000000D+00 E= 1.194400D+00 - MO Center= 1.5D-01, 1.1D-13, -2.6D-01, r^2= 1.1D+00 + MO Center= 1.5D-01, -5.0D-14, -2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.858385 3 H s 5 0.717586 1 O pz @@ -127434,7 +128314,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.265392 1 O s 3 0.224164 1 O px Vector 12 Occ=0.000000D+00 E= 1.364675D+00 - MO Center= 2.0D-01, -2.4D-15, -1.5D-02, r^2= 1.3D+00 + MO Center= 2.0D-01, 2.3D-15, -1.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.326516 1 O px 19 -1.184038 3 H s @@ -127443,7 +128323,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.301057 1 O s 5 0.172128 1 O pz Vector 13 Occ=0.000000D+00 E= 1.500098D+00 - MO Center= -1.6D-03, 2.3D-14, -1.6D-01, r^2= 1.3D+00 + MO Center= -1.6D-03, -1.5D-14, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.007787 1 O s 9 -1.436695 1 O pz @@ -127453,14 +128333,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.422871 1 O dxx 17 -0.355700 2 H s Vector 14 Occ=0.000000D+00 E= 2.007013D+00 - MO Center= 6.6D-03, 7.5D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 6.6D-03, -4.2D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.982479 1 O dxx 15 -0.680270 1 O dzz 13 -0.257898 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.037943D+00 - MO Center= -4.6D-04, -3.7D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= -4.6D-04, 1.9D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.636380 1 O dyz 11 -0.563045 1 O dxy @@ -127468,13 +128348,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.815512163159 0.000000000000 -0.576909627633 - 0.000000000000 6.610779509156 0.000000000000 - -0.576909627633 0.000000000000 2.795267345997 + 3.815512163411 0.000000000000 -0.576909627834 + 0.000000000000 6.610779510289 0.000000000000 + -0.576909627834 0.000000000000 2.795267346878 Mulliken analysis of the total density -------------------------------------- @@ -127490,17 +128370,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.024046 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.046529 0.000000 -0.328608 2 2 0 0 -3.998637 0.000000 2.771705 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.157333 0.000000 0.541163 2 0 2 0 -5.423283 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.797233 0.000000 3.422887 NWChem Property Module @@ -127513,7 +128393,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0468048385 A.U. DMX -0.0240461958 DMXEFC 0.0000000000 @@ -127522,12 +128402,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0468048385 A.U. - Dipole moment 2.6607326121 Debye(s) + Dipole moment 2.6607326120 Debye(s) DMX -0.0611197951 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.6600305268 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6607326121 DEBYE(S) + Total dipole 2.6607326120 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -127545,8 +128425,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -127560,7 +128440,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 72.2s + Forming initial guess at 141.0s Loading old vectors from job with title : @@ -127568,7 +128448,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 72.2s + Starting SCF solution at 141.0s @@ -127583,55 +128463,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9807375785 1.01D-01 5.55D-02 67.8 - 2 -75.9815832851 6.45D-03 3.11D-03 67.8 - 3 -75.9815892577 3.30D-05 1.50D-05 67.9 - 4 -75.9815892578 2.34D-08 1.00D-08 67.9 + 1 -75.9807375785 1.01D-01 5.55D-02 137.9 + 2 -75.9815832851 6.45D-03 3.11D-03 137.9 + 3 -75.9815892577 3.30D-05 1.50D-05 138.0 + 4 -75.9815892578 2.34D-08 1.00D-08 138.1 Final RHF results ------------------ - Total SCF energy = -75.981589257828 - One-electron energy = -122.867522113848 - Two-electron energy = 37.728787683054 - Nuclear repulsion energy = 9.157145172966 + Total SCF energy = -75.981589257827 + One-electron energy = -122.867522112756 + Two-electron energy = 37.728787682580 + Nuclear repulsion energy = 9.157145172349 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5733 - 2 -1.3597 - 3 -0.6621 - 4 -0.6042 - 5 -0.5056 - 6 0.1917 - 7 0.2996 - 8 0.9397 - 9 1.1197 - 10 1.1622 - 11 1.2152 - 12 1.3781 - 13 1.5044 - 14 1.9934 - 15 2.0395 + 1 -20.5733 + 2 -1.3597 + 3 -0.6621 + 4 -0.6042 + 5 -0.5056 + 6 0.1917 + 7 0.2996 + 8 0.9397 + 9 1.1197 + 10 1.1622 + 11 1.2152 + 12 1.3781 + 13 1.5044 + 14 1.9934 + 15 2.0395 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.359713D+00 - MO Center= 5.1D-02, -8.3D-15, -8.6D-02, r^2= 4.9D-01 + MO Center= 5.1D-02, 2.8D-14, -8.6D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470414 1 O s 6 0.429297 1 O s 1 -0.207114 1 O s 18 0.162179 3 H s Vector 3 Occ=2.000000D+00 E=-6.620735D-01 - MO Center= -2.3D-02, -1.5D-14, -3.4D-02, r^2= 7.4D-01 + MO Center= -2.3D-02, 1.5D-14, -3.4D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.477346 1 O px 7 0.294514 1 O px @@ -127639,7 +128519,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.199844 1 O s Vector 4 Occ=2.000000D+00 E=-6.042393D-01 - MO Center= -7.0D-02, -3.6D-14, 7.9D-02, r^2= 8.0D-01 + MO Center= -7.0D-02, -1.5D-14, 7.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.474022 1 O pz 9 0.335381 1 O pz @@ -127648,13 +128528,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.165543 2 H s Vector 5 Occ=2.000000D+00 E=-5.056347D-01 - MO Center= 1.1D-02, 8.2D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 1.1D-02, -5.2D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643238 1 O py 8 0.507346 1 O py Vector 6 Occ=0.000000D+00 E= 1.917390D-01 - MO Center= -3.3D-01, 6.7D-14, -8.0D-01, r^2= 2.1D+00 + MO Center= -3.3D-01, -9.2D-15, -8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.228350 1 O s 17 -1.120496 2 H s @@ -127662,7 +128542,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.247765 1 O pz 7 -0.177685 1 O px Vector 7 Occ=0.000000D+00 E= 2.995839D-01 - MO Center= 3.6D-01, -1.5D-14, -7.2D-01, r^2= 2.3D+00 + MO Center= 3.6D-01, -2.0D-14, -7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.769677 3 H s 17 -1.118670 2 H s @@ -127670,7 +128550,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.320634 1 O px 9 0.160656 1 O pz Vector 8 Occ=0.000000D+00 E= 9.397113D-01 - MO Center= -3.9D-01, -2.1D-15, -3.1D-01, r^2= 1.5D+00 + MO Center= -3.9D-01, 3.9D-15, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.986428 2 H s 17 -0.943040 2 H s @@ -127679,7 +128559,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.281161 1 O dxz 9 -0.198655 1 O pz Vector 9 Occ=0.000000D+00 E= 1.119664D+00 - MO Center= -1.1D-01, -1.9D-13, 5.5D-01, r^2= 1.3D+00 + MO Center= -1.1D-01, 6.5D-14, 5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.037902 1 O s 2 -1.065881 1 O s @@ -127689,23 +128569,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.304144 3 H s 18 0.293058 3 H s Vector 10 Occ=0.000000D+00 E= 1.162161D+00 - MO Center= 7.6D-03, 7.1D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= 7.6D-03, -8.8D-15, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037897 1 O py 4 -0.960312 1 O py Vector 11 Occ=0.000000D+00 E= 1.215226D+00 - MO Center= 9.4D-02, 1.7D-14, -2.5D-01, r^2= 1.1D+00 + MO Center= 9.4D-02, 6.9D-15, -2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.844852 3 H s 5 0.691227 1 O pz 17 -0.637688 2 H s 7 -0.624073 1 O px 16 0.444370 2 H s 6 0.431202 1 O s 2 -0.336175 1 O s 19 -0.325338 3 H s - 9 -0.275655 1 O pz 3 0.275115 1 O px + 3 0.275115 1 O px 9 -0.275655 1 O pz Vector 12 Occ=0.000000D+00 E= 1.378055D+00 - MO Center= 2.6D-01, -3.7D-15, -4.9D-02, r^2= 1.3D+00 + MO Center= 2.6D-01, 3.6D-15, -4.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.315461 1 O px 19 -1.232780 3 H s @@ -127715,7 +128595,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.171725 1 O pz 13 -0.166206 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.504362D+00 - MO Center= -8.9D-03, 2.7D-14, -2.1D-01, r^2= 1.3D+00 + MO Center= -8.9D-03, -1.7D-14, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.134885 1 O s 9 -1.393802 1 O pz @@ -127725,13 +128605,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.448863 1 O pz 17 -0.406169 2 H s Vector 14 Occ=0.000000D+00 E= 1.993381D+00 - MO Center= 6.6D-03, 3.8D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 6.6D-03, -2.4D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922679 1 O dxx 15 -0.794979 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.039505D+00 - MO Center= -4.2D-03, -2.8D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -4.2D-03, 1.6D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.483795 1 O dyz 11 -0.891082 1 O dxy @@ -127739,13 +128619,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.395484774256 0.000000000000 -0.567101544645 - 0.000000000000 6.464055089232 0.000000000000 - -0.567101544645 0.000000000000 3.068570314976 + 3.395484774521 0.000000000000 -0.567101544836 + 0.000000000000 6.464055090167 0.000000000000 + -0.567101544836 0.000000000000 3.068570315645 Mulliken analysis of the total density -------------------------------------- @@ -127761,17 +128641,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.029750 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.009597 0.000000 -0.255584 2 2 0 0 -3.786856 0.000000 3.042886 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.160489 0.000000 0.532554 2 0 2 0 -5.400617 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.947899 0.000000 3.043192 NWChem Property Module @@ -127784,7 +128664,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0100352032 A.U. DMX -0.0297495288 DMXEFC 0.0000000000 @@ -127816,8 +128696,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -127831,7 +128711,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 72.4s + Forming initial guess at 141.3s Loading old vectors from job with title : @@ -127839,7 +128719,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 72.4s + Starting SCF solution at 141.3s @@ -127854,55 +128734,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9872268926 9.36D-02 4.93D-02 67.9 - 2 -75.9879267114 5.56D-03 2.78D-03 68.0 - 3 -75.9879307548 2.93D-05 1.23D-05 68.0 - 4 -75.9879307549 2.35D-08 1.02D-08 68.0 + 1 -75.9872268926 9.36D-02 4.93D-02 138.2 + 2 -75.9879267114 5.56D-03 2.78D-03 138.2 + 3 -75.9879307548 2.93D-05 1.23D-05 138.3 + 4 -75.9879307549 2.35D-08 1.02D-08 138.4 Final RHF results ------------------ - Total SCF energy = -75.987930754939 - One-electron energy = -123.055646038539 - Two-electron energy = 37.820676379715 - Nuclear repulsion energy = 9.247038903885 + Total SCF energy = -75.987930754933 + One-electron energy = -123.055646037699 + Two-electron energy = 37.820676379349 + Nuclear repulsion energy = 9.247038903417 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5683 - 2 -1.3600 - 3 -0.6783 - 4 -0.5964 - 5 -0.5042 - 6 0.1975 - 7 0.3034 - 8 0.9529 - 9 1.1244 - 10 1.1637 - 11 1.2260 - 12 1.3905 - 13 1.4940 - 14 1.9891 - 15 2.0390 + 1 -20.5683 + 2 -1.3600 + 3 -0.6783 + 4 -0.5964 + 5 -0.5042 + 6 0.1975 + 7 0.3034 + 8 0.9529 + 9 1.1244 + 10 1.1637 + 11 1.2260 + 12 1.3905 + 13 1.4940 + 14 1.9891 + 15 2.0390 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.359971D+00 - MO Center= 5.6D-02, -1.0D-14, -8.0D-02, r^2= 4.9D-01 + MO Center= 5.6D-02, 2.8D-14, -8.0D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471968 1 O s 6 0.426835 1 O s 1 -0.207706 1 O s 18 0.164124 3 H s Vector 3 Occ=2.000000D+00 E=-6.782686D-01 - MO Center= -4.6D-02, -1.9D-14, -6.5D-02, r^2= 7.5D-01 + MO Center= -4.6D-02, 1.5D-14, -6.5D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496837 1 O px 7 0.302785 1 O px @@ -127910,7 +128790,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.164513 1 O pz 6 -0.157561 1 O s Vector 4 Occ=2.000000D+00 E=-5.963589D-01 - MO Center= -5.2D-02, -3.0D-14, 1.2D-01, r^2= 7.6D-01 + MO Center= -5.2D-02, -1.7D-14, 1.2D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.510954 1 O pz 9 0.362400 1 O pz @@ -127918,13 +128798,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.176405 1 O s Vector 5 Occ=2.000000D+00 E=-5.042056D-01 - MO Center= 1.1D-02, 8.4D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 1.1D-02, -5.1D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642333 1 O py 8 0.508356 1 O py Vector 6 Occ=0.000000D+00 E= 1.975039D-01 - MO Center= -3.4D-01, 6.8D-14, -7.6D-01, r^2= 2.2D+00 + MO Center= -3.4D-01, -8.8D-15, -7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.277366 1 O s 17 -1.142469 2 H s @@ -127932,7 +128812,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.235894 1 O pz 7 -0.176391 1 O px Vector 7 Occ=0.000000D+00 E= 3.033888D-01 - MO Center= 3.7D-01, -1.6D-14, -6.9D-01, r^2= 2.4D+00 + MO Center= 3.7D-01, -2.1D-14, -6.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.763748 3 H s 17 -1.105414 2 H s @@ -127940,7 +128820,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.318124 1 O px Vector 8 Occ=0.000000D+00 E= 9.529434D-01 - MO Center= -4.0D-01, -3.3D-15, -2.5D-01, r^2= 1.5D+00 + MO Center= -4.0D-01, 4.7D-15, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.996130 2 H s 17 -0.879669 2 H s @@ -127950,7 +128830,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.152169 1 O pz Vector 9 Occ=0.000000D+00 E= 1.124419D+00 - MO Center= -1.1D-01, -1.9D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= -1.1D-01, 6.0D-14, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925618 1 O s 2 -1.016698 1 O s @@ -127960,13 +128840,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.303604 3 H s 19 -0.271932 3 H s Vector 10 Occ=0.000000D+00 E= 1.163661D+00 - MO Center= 7.5D-03, 7.8D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 7.5D-03, -5.9D-15, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037464 1 O py 4 -0.960907 1 O py Vector 11 Occ=0.000000D+00 E= 1.225954D+00 - MO Center= 7.1D-02, 1.3D-15, -2.1D-01, r^2= 1.2D+00 + MO Center= 7.1D-02, 1.7D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.854440 3 H s 7 -0.708845 1 O px @@ -127976,7 +128856,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.248566 1 O pz 19 -0.246282 3 H s Vector 12 Occ=0.000000D+00 E= 1.390522D+00 - MO Center= 3.0D-01, -4.4D-15, -6.9D-02, r^2= 1.3D+00 + MO Center= 3.0D-01, 5.0D-15, -6.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.310116 1 O px 19 -1.254698 3 H s @@ -127986,23 +128866,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.185221 1 O dyy 9 -0.175723 1 O pz Vector 13 Occ=0.000000D+00 E= 1.493970D+00 - MO Center= -9.6D-03, 3.5D-14, -2.7D-01, r^2= 1.3D+00 + MO Center= -9.6D-03, -2.9D-14, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.282259 1 O s 9 -1.340825 1 O pz 2 -1.225890 1 O s 19 -0.806763 3 H s - 10 -0.577250 1 O dxx 18 -0.549022 3 H s - 16 -0.546667 2 H s 15 -0.480179 1 O dzz + 10 -0.577250 1 O dxx 16 -0.546667 2 H s + 18 -0.549022 3 H s 15 -0.480179 1 O dzz 17 -0.463287 2 H s 5 0.435532 1 O pz Vector 14 Occ=0.000000D+00 E= 1.989086D+00 - MO Center= 6.2D-03, -1.4D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= 6.2D-03, 2.1D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.892626 1 O dzz 10 -0.833249 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.038998D+00 - MO Center= -6.0D-03, -4.0D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -6.0D-03, 6.4D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.317993 1 O dxy 14 -1.122615 1 O dyz @@ -128010,13 +128890,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.000062520798 0.000000000000 -0.557293461794 - 0.000000000000 6.354829530540 0.000000000000 - -0.557293461794 0.000000000000 3.354767009742 + 3.000062521074 0.000000000000 -0.557293461974 + 0.000000000000 6.354829531249 0.000000000000 + -0.557293461974 0.000000000000 3.354767010176 Mulliken analysis of the total density -------------------------------------- @@ -128032,17 +128912,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.036318 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.970192 0.000000 -0.182560 2 2 0 0 -3.573435 0.000000 3.326860 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.164528 0.000000 0.523944 2 0 2 0 -5.381299 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.096174 0.000000 2.686556 NWChem Property Module @@ -128055,7 +128935,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9708719044 A.U. DMX -0.0363184892 DMXEFC 0.0000000000 @@ -128064,12 +128944,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9708719044 A.U. - Dipole moment 2.4677288862 Debye(s) + Dipole moment 2.4677288863 Debye(s) DMX -0.0923130895 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.4660016524 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4677288862 DEBYE(S) + Total dipole 2.4677288863 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -128087,8 +128967,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -128102,7 +128982,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 72.5s + Forming initial guess at 141.6s Loading old vectors from job with title : @@ -128110,7 +128990,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 72.6s + Starting SCF solution at 141.6s @@ -128125,62 +129005,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9911799041 8.80D-02 4.23D-02 68.1 - 2 -75.9917701542 5.16D-03 2.47D-03 68.1 - 3 -75.9917733191 2.53D-05 1.03D-05 68.1 - 4 -75.9917733192 1.99D-08 9.51D-09 68.2 + 1 -75.9911799041 8.80D-02 4.23D-02 138.5 + 2 -75.9917701542 5.16D-03 2.47D-03 138.5 + 3 -75.9917733191 2.53D-05 1.03D-05 138.6 + 4 -75.9917733192 1.99D-08 9.51D-09 138.7 Final RHF results ------------------ - Total SCF energy = -75.991773319198 - One-electron energy = -123.199565034355 - Two-electron energy = 37.894124960237 - Nuclear repulsion energy = 9.313666754920 + Total SCF energy = -75.991773319192 + One-electron energy = -123.199565033822 + Two-electron energy = 37.894124960001 + Nuclear repulsion energy = 9.313666754629 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5636 - 2 -1.3588 - 3 -0.6946 - 4 -0.5862 - 5 -0.5025 - 6 0.2020 - 7 0.3062 - 8 0.9707 - 9 1.1283 - 10 1.1653 - 11 1.2267 - 12 1.4009 - 13 1.4718 - 14 1.9956 - 15 2.0354 + 1 -20.5636 + 2 -1.3588 + 3 -0.6946 + 4 -0.5862 + 5 -0.5025 + 6 0.2020 + 7 0.3062 + 8 0.9707 + 9 1.1283 + 10 1.1653 + 11 1.2267 + 12 1.4009 + 13 1.4718 + 14 1.9956 + 15 2.0354 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.358804D+00 - MO Center= 6.2D-02, -1.3D-14, -7.3D-02, r^2= 4.9D-01 + MO Center= 6.2D-02, 2.9D-14, -7.3D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473406 1 O s 6 0.425704 1 O s 1 -0.208352 1 O s 18 0.165496 3 H s Vector 3 Occ=2.000000D+00 E=-6.945611D-01 - MO Center= -5.9D-02, -2.1D-14, -7.8D-02, r^2= 7.5D-01 + MO Center= -5.9D-02, 1.4D-14, -7.8D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502753 1 O px 7 0.301980 1 O px 18 0.251060 3 H s 16 -0.193318 2 H s Vector 4 Occ=2.000000D+00 E=-5.862361D-01 - MO Center= -4.2D-02, -2.6D-14, 1.5D-01, r^2= 7.3D-01 + MO Center= -4.2D-02, -1.9D-14, 1.5D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.531224 1 O pz 9 0.380123 1 O pz @@ -128188,13 +129068,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.171703 1 O s Vector 5 Occ=2.000000D+00 E=-5.024595D-01 - MO Center= 1.1D-02, 8.7D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 1.1D-02, -5.0D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641441 1 O py 8 0.509366 1 O py Vector 6 Occ=0.000000D+00 E= 2.020189D-01 - MO Center= -3.6D-01, 6.8D-14, -7.1D-01, r^2= 2.3D+00 + MO Center= -3.6D-01, -8.7D-15, -7.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.318126 1 O s 17 -1.162434 2 H s @@ -128202,7 +129082,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.225315 1 O pz 7 -0.175516 1 O px Vector 7 Occ=0.000000D+00 E= 3.061633D-01 - MO Center= 3.9D-01, -1.8D-14, -6.7D-01, r^2= 2.5D+00 + MO Center= 3.9D-01, -2.2D-14, -6.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.758659 3 H s 17 -1.091948 2 H s @@ -128210,7 +129090,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.314685 1 O px Vector 8 Occ=0.000000D+00 E= 9.706981D-01 - MO Center= -4.3D-01, -5.1D-15, -2.1D-01, r^2= 1.4D+00 + MO Center= -4.3D-01, 6.4D-15, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.020936 2 H s 17 -0.832631 2 H s @@ -128220,7 +129100,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.159621 1 O pz Vector 9 Occ=0.000000D+00 E= 1.128342D+00 - MO Center= -1.3D-01, -1.6D-13, 5.1D-01, r^2= 1.3D+00 + MO Center= -1.3D-01, 3.6D-14, 5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.791575 1 O s 2 -0.964112 1 O s @@ -128230,13 +129110,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.291010 1 O dxx 16 0.272533 2 H s Vector 10 Occ=0.000000D+00 E= 1.165252D+00 - MO Center= 7.4D-03, 3.2D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 7.4D-03, 3.8D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037031 1 O py 4 -0.961493 1 O py Vector 11 Occ=0.000000D+00 E= 1.226656D+00 - MO Center= 9.6D-02, 9.0D-15, -1.5D-01, r^2= 1.1D+00 + MO Center= 9.6D-02, 7.4D-15, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.891280 3 H s 7 -0.765471 1 O px @@ -128246,7 +129126,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.181429 1 O dyy 19 -0.166028 3 H s Vector 12 Occ=0.000000D+00 E= 1.400871D+00 - MO Center= 3.0D-01, -6.3D-15, -6.6D-02, r^2= 1.2D+00 + MO Center= 3.0D-01, 6.7D-15, -6.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.320285 1 O px 19 -1.223821 3 H s @@ -128256,7 +129136,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.183557 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.471830D+00 - MO Center= 7.8D-03, 5.1D-14, -3.3D-01, r^2= 1.3D+00 + MO Center= 7.8D-03, -4.6D-14, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.465866 1 O s 2 -1.316668 1 O s @@ -128266,14 +129146,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.453294 1 O pz 15 -0.432208 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.995639D+00 - MO Center= 5.3D-03, -6.7D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= 5.3D-03, 7.7D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.961279 1 O dzz 10 -0.727627 1 O dxx 13 -0.190574 1 O dyy 6 -0.168431 1 O s Vector 15 Occ=0.000000D+00 E= 2.035436D+00 - MO Center= -3.5D-03, 1.7D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -3.5D-03, -1.6D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.570746 1 O dxy 14 -0.729010 1 O dyz @@ -128281,13 +129161,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.629245402786 0.000000000000 -0.547485379079 - 0.000000000000 6.283102833081 0.000000000000 - -0.547485379079 0.000000000000 3.653857430295 + 2.629245403068 0.000000000000 -0.547485379248 + 0.000000000000 6.283102833538 0.000000000000 + -0.547485379248 0.000000000000 3.653857430470 Mulliken analysis of the total density -------------------------------------- @@ -128303,17 +129183,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.043589 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.928828 0.000000 -0.109536 2 2 0 0 -3.359649 0.000000 3.623629 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.169251 0.000000 0.515334 2 0 2 0 -5.366240 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.241355 0.000000 2.352979 NWChem Property Module @@ -128326,21 +129206,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9298503994 A.U. + Dipole moment 0.9298503995 A.U. DMX -0.0435888611 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9288281738 DMZEFC 0.0000000000 + DMZ -0.9288281739 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9298503994 A.U. + Total dipole 0.9298503995 A.U. - Dipole moment 2.3634618328 Debye(s) + Dipole moment 2.3634618329 Debye(s) DMX -0.1107926713 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.3608635749 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3634618328 DEBYE(S) + Total dipole 2.3634618329 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -128358,8 +129238,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -128373,7 +129253,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 72.7s + Forming initial guess at 141.9s Loading old vectors from job with title : @@ -128381,7 +129261,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 72.7s + Starting SCF solution at 141.9s @@ -128396,62 +129276,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9927987067 8.46D-02 3.66D-02 68.2 - 2 -75.9933131660 4.99D-03 2.29D-03 68.2 - 3 -75.9933159428 2.21D-05 8.06D-06 68.3 - 4 -75.9933159428 1.67D-08 8.20D-09 68.3 + 1 -75.9927987067 8.46D-02 3.66D-02 138.8 + 2 -75.9933131660 4.99D-03 2.29D-03 138.8 + 3 -75.9933159428 2.21D-05 8.06D-06 138.9 + 4 -75.9933159428 1.67D-08 8.20D-09 139.0 Final RHF results ------------------ - Total SCF energy = -75.993315942814 - One-electron energy = -123.295751137470 - Two-electron energy = 37.947906996579 - Nuclear repulsion energy = 9.354528198077 + Total SCF energy = -75.993315942806 + One-electron energy = -123.295751137288 + Two-electron energy = 37.947906996490 + Nuclear repulsion energy = 9.354528197992 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5591 - 2 -1.3562 - 3 -0.7095 - 4 -0.5748 - 5 -0.5004 - 6 0.2052 - 7 0.3080 - 8 0.9915 - 9 1.1309 - 10 1.1670 - 11 1.2183 - 12 1.4070 - 13 1.4474 - 14 2.0104 - 15 2.0305 + 1 -20.5591 + 2 -1.3562 + 3 -0.7095 + 4 -0.5748 + 5 -0.5004 + 6 0.2052 + 7 0.3080 + 8 0.9915 + 9 1.1309 + 10 1.1670 + 11 1.2183 + 12 1.4070 + 13 1.4474 + 14 2.0104 + 15 2.0305 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.356171D+00 - MO Center= 6.7D-02, -1.5D-14, -6.5D-02, r^2= 4.9D-01 + MO Center= 6.7D-02, 3.0D-14, -6.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474649 1 O s 6 0.426046 1 O s 1 -0.209026 1 O s 18 0.166126 3 H s Vector 3 Occ=2.000000D+00 E=-7.095423D-01 - MO Center= -6.9D-02, -2.2D-14, -8.1D-02, r^2= 7.5D-01 + MO Center= -6.9D-02, 1.4D-14, -8.1D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504390 1 O px 7 0.298731 1 O px 18 0.249402 3 H s 16 -0.205054 2 H s Vector 4 Occ=2.000000D+00 E=-5.747996D-01 - MO Center= -3.6D-02, -2.3D-14, 1.6D-01, r^2= 7.1D-01 + MO Center= -3.6D-02, -2.2D-14, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.545190 1 O pz 9 0.394832 1 O pz @@ -128459,13 +129339,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.164447 1 O s Vector 5 Occ=2.000000D+00 E=-5.003628D-01 - MO Center= 1.2D-02, 9.2D-14, 9.7D-02, r^2= 6.0D-01 + MO Center= 1.2D-02, -4.9D-14, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640534 1 O py 8 0.510402 1 O py Vector 6 Occ=0.000000D+00 E= 2.051626D-01 - MO Center= -3.8D-01, 6.7D-14, -6.6D-01, r^2= 2.4D+00 + MO Center= -3.8D-01, -8.7D-15, -6.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.349583 1 O s 17 -1.179857 2 H s @@ -128473,7 +129353,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.215800 1 O pz 7 -0.175487 1 O px Vector 7 Occ=0.000000D+00 E= 3.079503D-01 - MO Center= 4.2D-01, -1.9D-14, -6.4D-01, r^2= 2.5D+00 + MO Center= 4.2D-01, -2.3D-14, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.753958 3 H s 17 -1.077003 2 H s @@ -128481,7 +129361,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.310687 1 O px Vector 8 Occ=0.000000D+00 E= 9.915345D-01 - MO Center= -4.8D-01, -9.4D-15, -1.9D-01, r^2= 1.4D+00 + MO Center= -4.8D-01, 1.0D-14, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.065681 2 H s 17 -0.811272 2 H s @@ -128491,7 +129371,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.155225 3 H s Vector 9 Occ=0.000000D+00 E= 1.130909D+00 - MO Center= -1.6D-01, -1.1D-13, 4.5D-01, r^2= 1.3D+00 + MO Center= -1.6D-01, 5.2D-15, 4.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.606202 1 O s 2 -0.897521 1 O s @@ -128501,13 +129381,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.318238 1 O px 16 0.288185 2 H s Vector 10 Occ=0.000000D+00 E= 1.166954D+00 - MO Center= 7.3D-03, -7.4D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 7.3D-03, 1.2D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036584 1 O py 4 -0.962090 1 O py Vector 11 Occ=0.000000D+00 E= 1.218309D+00 - MO Center= 1.8D-01, 5.7D-14, -6.6D-02, r^2= 1.1D+00 + MO Center= 1.8D-01, -2.6D-14, -6.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.939319 3 H s 7 -0.788560 1 O px @@ -128517,7 +129397,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.168358 1 O pz 12 -0.160905 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.406968D+00 - MO Center= 1.9D-01, -6.9D-15, -3.8D-02, r^2= 1.2D+00 + MO Center= 1.9D-01, 5.7D-15, -3.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.334906 1 O px 19 -1.037835 3 H s @@ -128525,24 +129405,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.467758 3 H s Vector 13 Occ=0.000000D+00 E= 1.447396D+00 - MO Center= 1.1D-01, 7.0D-14, -3.9D-01, r^2= 1.4D+00 + MO Center= 1.1D-01, -6.6D-14, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.663772 1 O s 2 -1.437255 1 O s 9 -1.192417 1 O pz 19 -1.132767 3 H s - 10 -0.635676 1 O dxx 17 -0.497390 2 H s - 5 0.496539 1 O pz 15 -0.412570 1 O dzz + 10 -0.635676 1 O dxx 5 0.496539 1 O pz + 17 -0.497390 2 H s 15 -0.412570 1 O dzz 16 -0.375778 2 H s 18 -0.279938 3 H s Vector 14 Occ=0.000000D+00 E= 2.010383D+00 - MO Center= 4.6D-03, -1.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 4.6D-03, 1.3D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000261 1 O dzz 10 -0.619979 1 O dxx 13 -0.322051 1 O dyy 6 -0.223841 1 O s Vector 15 Occ=0.000000D+00 E= 2.030457D+00 - MO Center= -7.7D-04, 2.7D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -7.7D-04, -5.2D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.662267 1 O dxy 14 -0.485924 1 O dyz @@ -128554,9 +129434,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.283033420219 0.000000000000 -0.537677296501 - 0.000000000000 6.248874996854 0.000000000000 - -0.537677296501 0.000000000000 3.965841576635 + 2.283033420504 0.000000000000 -0.537677296659 + 0.000000000000 6.248874997032 0.000000000000 + -0.537677296659 0.000000000000 3.965841576528 Mulliken analysis of the total density -------------------------------------- @@ -128572,17 +129452,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.051473 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.885699 0.000000 -0.036512 2 2 0 0 -3.145845 0.000000 3.933191 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.174555 0.000000 0.506725 2 0 2 0 -5.356106 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.383002 0.000000 2.042462 NWChem Property Module @@ -128597,19 +129477,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8871933432 A.U. + Dipole moment 0.8871933433 A.U. DMX -0.0514730737 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8856989053 DMZEFC 0.0000000000 + DMZ -0.8856989054 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8871933432 A.U. + Total dipole 0.8871933433 A.U. - Dipole moment 2.2550375913 Debye(s) + Dipole moment 2.2550375914 Debye(s) DMX -0.1308324923 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2512390804 DMZEFC 0.0000000000 + DMZ -2.2512390805 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2550375913 DEBYE(S) + Total dipole 2.2550375914 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -128627,8 +129507,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -128642,7 +129522,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 72.9s + Forming initial guess at 142.2s Loading old vectors from job with title : @@ -128650,7 +129530,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 72.9s + Starting SCF solution at 142.2s @@ -128665,62 +129545,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9923308005 8.32D-02 3.34D-02 68.4 - 2 -75.9928012632 4.49D-03 2.13D-03 68.4 - 3 -75.9928035018 1.87D-05 6.05D-06 68.4 - 4 -75.9928035018 8.62D-08 4.82D-08 68.5 + 1 -75.9923308005 8.32D-02 3.34D-02 139.0 + 2 -75.9928012632 4.49D-03 2.13D-03 139.1 + 3 -75.9928035018 1.87D-05 6.05D-06 139.2 + 4 -75.9928035018 8.62D-08 4.82D-08 139.3 Final RHF results ------------------ - Total SCF energy = -75.992803501825 - One-electron energy = -123.342018757292 - Two-electron energy = 37.981378594488 - Nuclear repulsion energy = 9.367836660978 + Total SCF energy = -75.992803501812 + One-electron energy = -123.342018757538 + Two-electron energy = 37.981378594604 + Nuclear repulsion energy = 9.367836661121 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5548 - 2 -1.3520 - 3 -0.7224 - 4 -0.5625 - 5 -0.4979 - 6 0.2068 - 7 0.3089 - 8 1.0117 - 9 1.1314 - 10 1.1688 - 11 1.2054 - 12 1.4035 - 13 1.4334 - 14 2.0254 - 15 2.0291 + 1 -20.5548 + 2 -1.3520 + 3 -0.7224 + 4 -0.5625 + 5 -0.4979 + 6 0.2068 + 7 0.3089 + 8 1.0117 + 9 1.1314 + 10 1.1688 + 11 1.2054 + 12 1.4035 + 13 1.4334 + 14 2.0254 + 15 2.0291 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.352048D+00 - MO Center= 7.1D-02, -1.7D-14, -5.6D-02, r^2= 4.9D-01 + MO Center= 7.1D-02, 3.0D-14, -5.6D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475656 1 O s 6 0.427824 1 O s 1 -0.209697 1 O s 18 0.165902 3 H s Vector 3 Occ=2.000000D+00 E=-7.223890D-01 - MO Center= -7.5D-02, -2.3D-14, -8.0D-02, r^2= 7.5D-01 + MO Center= -7.5D-02, 1.4D-14, -8.0D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504327 1 O px 7 0.295101 1 O px 18 0.248816 3 H s 16 -0.213101 2 H s Vector 4 Occ=2.000000D+00 E=-5.624968D-01 - MO Center= -3.2D-02, -2.0D-14, 1.6D-01, r^2= 7.0D-01 + MO Center= -3.2D-02, -2.5D-14, 1.6D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.556149 1 O pz 9 0.408463 1 O pz @@ -128728,13 +129608,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.155836 1 O s Vector 5 Occ=2.000000D+00 E=-4.978755D-01 - MO Center= 1.2D-02, 9.7D-14, 9.3D-02, r^2= 6.0D-01 + MO Center= 1.2D-02, -4.7D-14, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639588 1 O py 8 0.511489 1 O py Vector 6 Occ=0.000000D+00 E= 2.068074D-01 - MO Center= -4.1D-01, 6.6D-14, -6.1D-01, r^2= 2.4D+00 + MO Center= -4.1D-01, -8.8D-15, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.371174 1 O s 17 -1.193939 2 H s @@ -128742,7 +129622,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.207072 1 O pz 7 -0.176461 1 O px Vector 7 Occ=0.000000D+00 E= 3.088556D-01 - MO Center= 4.5D-01, -2.1D-14, -6.0D-01, r^2= 2.6D+00 + MO Center= 4.5D-01, -2.4D-14, -6.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.749107 3 H s 17 -1.060080 2 H s @@ -128750,7 +129630,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.306487 1 O px Vector 8 Occ=0.000000D+00 E= 1.011691D+00 - MO Center= -5.7D-01, -1.9D-14, -2.1D-01, r^2= 1.3D+00 + MO Center= -5.7D-01, 2.0D-14, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.134510 2 H s 17 -0.828205 2 H s @@ -128759,7 +129639,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.187892 1 O s 5 0.175987 1 O pz Vector 9 Occ=0.000000D+00 E= 1.131445D+00 - MO Center= -1.7D-01, -5.4D-14, 3.7D-01, r^2= 1.3D+00 + MO Center= -1.7D-01, -2.2D-14, 3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.313059 1 O s 9 0.838185 1 O pz @@ -128769,23 +129649,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.296821 1 O dzz 16 0.252573 2 H s Vector 10 Occ=0.000000D+00 E= 1.168798D+00 - MO Center= 7.2D-03, -2.5D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 7.2D-03, 2.5D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036109 1 O py 4 -0.962716 1 O py Vector 11 Occ=0.000000D+00 E= 1.205437D+00 - MO Center= 3.0D-01, 1.7D-13, 7.2D-02, r^2= 9.9D-01 + MO Center= 3.0D-01, -1.3D-13, 7.2D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.960269 3 H s 7 -0.775275 1 O px - 6 -0.773469 1 O s 5 0.626766 1 O pz + 18 0.960269 3 H s 6 -0.773469 1 O s + 7 -0.775275 1 O px 5 0.626766 1 O pz 17 -0.350400 2 H s 16 0.261087 2 H s 10 0.253846 1 O dxx 12 -0.197553 1 O dxz 9 -0.187533 1 O pz 2 0.158610 1 O s Vector 12 Occ=0.000000D+00 E= 1.403494D+00 - MO Center= -1.3D-01, 1.8D-14, -7.2D-02, r^2= 1.2D+00 + MO Center= -1.3D-01, -2.3D-14, -7.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.457514 1 O s 7 -1.198842 1 O px @@ -128795,7 +129675,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.368437 1 O dxx 16 -0.198999 2 H s Vector 13 Occ=0.000000D+00 E= 1.433399D+00 - MO Center= 4.1D-01, 6.3D-14, -3.5D-01, r^2= 1.3D+00 + MO Center= 4.1D-01, -5.5D-14, -3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.430184 1 O s 19 -1.475526 3 H s @@ -128805,13 +129685,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.379057 1 O dzz 13 -0.351367 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.025444D+00 - MO Center= 1.0D-03, 3.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.0D-03, -6.5D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.697500 1 O dxy 14 -0.343478 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.029077D+00 - MO Center= 4.4D-03, -1.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 4.4D-03, 1.8D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.015435 1 O dzz 10 -0.517399 1 O dxx @@ -128824,9 +129704,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.961426573097 0.000000000000 -0.527869214058 - 0.000000000000 6.252146021859 0.000000000000 - -0.527869214058 0.000000000000 4.290719448762 + 1.961426572853 0.000000000000 -0.527869214189 + 0.000000000000 6.252146021770 0.000000000000 + -0.527869214189 0.000000000000 4.290719448916 Mulliken analysis of the total density -------------------------------------- @@ -128842,17 +129722,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.059947 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.840754 0.000000 0.036512 2 2 0 0 -2.931609 0.000000 4.255546 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.180395 0.000000 0.498115 2 0 2 0 -5.351351 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.520771 0.000000 1.755003 NWChem Property Module @@ -128867,19 +129747,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8428883432 A.U. + Dipole moment 0.8428883431 A.U. DMX -0.0599472381 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8407538806 DMZEFC 0.0000000000 + DMZ -0.8407538805 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8428883432 A.U. + Total dipole 0.8428883431 A.U. - Dipole moment 2.1424246627 Debye(s) - DMX -0.1523718323 DMXEFC 0.0000000000 + Dipole moment 2.1424246626 Debye(s) + DMX -0.1523718324 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1369993589 DMZEFC 0.0000000000 + DMZ -2.1369993588 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1424246627 DEBYE(S) + Total dipole 2.1424246626 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -128897,8 +129777,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -128912,7 +129792,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 73.0s + Forming initial guess at 142.4s Loading old vectors from job with title : @@ -128920,7 +129800,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 73.0s + Starting SCF solution at 142.4s @@ -128935,75 +129815,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9900262150 8.36D-02 3.22D-02 68.5 - 2 -75.9904822483 2.57D-03 1.49D-03 68.5 - 3 -75.9904831745 2.23D-06 1.34D-06 68.6 - 4 -75.9904831745 5.48D-08 2.21D-08 68.6 + 1 -75.9900262150 8.36D-02 3.22D-02 139.3 + 2 -75.9904822483 2.57D-03 1.49D-03 139.4 + 3 -75.9904831745 2.23D-06 1.34D-06 139.5 + 4 -75.9904831745 5.48D-08 2.21D-08 139.6 Final RHF results ------------------ - Total SCF energy = -75.990483174548 - One-electron energy = -123.337650300063 - Two-electron energy = 37.994520620504 - Nuclear repulsion energy = 9.352646505011 + Total SCF energy = -75.990483174532 + One-electron energy = -123.337650300645 + Two-electron energy = 37.994520620761 + Nuclear repulsion energy = 9.352646505352 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5507 - 2 -1.3464 - 3 -0.7325 - 4 -0.5496 - 5 -0.4950 - 6 0.2068 - 7 0.3090 - 8 1.0221 - 9 1.1326 - 10 1.1708 - 11 1.1971 - 12 1.3920 - 13 1.4314 - 14 2.0211 - 15 2.0483 + 1 -20.5507 + 2 -1.3464 + 3 -0.7325 + 4 -0.5496 + 5 -0.4950 + 6 0.2068 + 7 0.3090 + 8 1.0221 + 9 1.1326 + 10 1.1708 + 11 1.1971 + 12 1.3920 + 13 1.4314 + 14 2.0211 + 15 2.0483 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.346436D+00 - MO Center= 7.5D-02, -2.0D-14, -4.7D-02, r^2= 5.0D-01 + MO Center= 7.5D-02, 3.1D-14, -4.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476419 1 O s 6 0.430861 1 O s 1 -0.210337 1 O s 18 0.164763 3 H s Vector 3 Occ=2.000000D+00 E=-7.325331D-01 - MO Center= -8.0D-02, -2.4D-14, -7.6D-02, r^2= 7.6D-01 + MO Center= -8.0D-02, 1.3D-14, -7.6D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503370 1 O px 7 0.291945 1 O px 18 0.248703 3 H s 16 -0.218864 2 H s Vector 4 Occ=2.000000D+00 E=-5.496385D-01 - MO Center= -2.9D-02, -1.8D-14, 1.7D-01, r^2= 6.9D-01 + MO Center= -2.9D-02, -2.9D-14, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.565398 1 O pz 9 0.421715 1 O pz 6 0.296178 1 O s 16 -0.154112 2 H s Vector 5 Occ=2.000000D+00 E=-4.949526D-01 - MO Center= 1.2D-02, 1.0D-13, 8.9D-02, r^2= 6.0D-01 + MO Center= 1.2D-02, -4.5D-14, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638579 1 O py 8 0.512650 1 O py Vector 6 Occ=0.000000D+00 E= 2.068164D-01 - MO Center= -4.4D-01, 6.4D-14, -5.5D-01, r^2= 2.5D+00 + MO Center= -4.4D-01, -9.1D-15, -5.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.382875 1 O s 17 -1.203611 2 H s @@ -129011,7 +129891,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.198796 1 O pz 7 -0.178235 1 O px Vector 7 Occ=0.000000D+00 E= 3.090203D-01 - MO Center= 4.8D-01, -2.2D-14, -5.6D-01, r^2= 2.6D+00 + MO Center= 4.8D-01, -2.5D-14, -5.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.743299 3 H s 17 -1.041459 2 H s @@ -129019,7 +129899,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.302436 1 O px Vector 8 Occ=0.000000D+00 E= 1.022101D+00 - MO Center= -6.6D-01, -4.3D-14, -2.9D-01, r^2= 1.1D+00 + MO Center= -6.6D-01, 4.6D-14, -2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.197353 2 H s 17 -0.872566 2 H s @@ -129028,7 +129908,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.162877 1 O px 5 0.162400 1 O pz Vector 9 Occ=0.000000D+00 E= 1.132643D+00 - MO Center= -1.4D-01, -2.6D-14, 3.1D-01, r^2= 1.3D+00 + MO Center= -1.4D-01, -3.1D-14, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.933847 1 O s 9 0.854194 1 O pz @@ -129038,13 +129918,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.252073 1 O dzz 19 -0.184512 3 H s Vector 10 Occ=0.000000D+00 E= 1.170828D+00 - MO Center= 7.1D-03, -4.1D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 7.1D-03, 3.7D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035593 1 O py 4 -0.963385 1 O py Vector 11 Occ=0.000000D+00 E= 1.197069D+00 - MO Center= 3.9D-01, 3.1D-13, 2.2D-01, r^2= 9.0D-01 + MO Center= 3.9D-01, -2.5D-13, 2.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.188549 1 O s 18 -0.938523 3 H s @@ -129053,7 +129933,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.250578 1 O pz 12 0.247558 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.392043D+00 - MO Center= -3.0D-01, 5.3D-14, -1.6D-01, r^2= 1.3D+00 + MO Center= -3.0D-01, -6.1D-14, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.432538 1 O s 7 -1.009846 1 O px @@ -129063,7 +129943,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.263718 1 O dzz 18 -0.258553 3 H s Vector 13 Occ=0.000000D+00 E= 1.431432D+00 - MO Center= 5.5D-01, 3.9D-14, -2.3D-01, r^2= 1.2D+00 + MO Center= 5.5D-01, -3.1D-14, -2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.836143 1 O s 19 -1.544449 3 H s @@ -129073,13 +129953,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.340153 1 O dyy 15 -0.323719 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.021082D+00 - MO Center= 2.2D-03, 3.4D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 2.2D-03, -7.9D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.713582 1 O dxy 14 -0.251464 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.048274D+00 - MO Center= 4.5D-03, -1.6D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 4.5D-03, 2.0D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013434 1 O dzz 13 -0.535792 1 O dyy @@ -129092,9 +129972,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.664424861420 0.000000000000 -0.518061131753 - 0.000000000000 6.292915908097 0.000000000000 - -0.518061131753 0.000000000000 4.628491046677 + 1.664424861215 0.000000000000 -0.518061131873 + 0.000000000000 6.292915907740 0.000000000000 + -0.518061131873 0.000000000000 4.628491046524 Mulliken analysis of the total density -------------------------------------- @@ -129117,10 +129997,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.793763 0.000000 0.109536 2 2 0 0 -2.715899 0.000000 4.590695 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.186735 0.000000 0.489506 2 0 2 0 -5.352248 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.654306 0.000000 1.490603 NWChem Property Module @@ -129135,17 +130015,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7967590257 A.U. - DMX -0.0690312136 DMXEFC 0.0000000000 + Dipole moment 0.7967590256 A.U. + DMX -0.0690312137 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.7937629599 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7967590257 A.U. + Total dipole 0.7967590256 A.U. Dipole moment 2.0251747466 Debye(s) DMX -0.1754611697 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0175594495 DMZEFC 0.0000000000 + DMZ -2.0175594494 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.0251747466 DEBYE(S) @@ -129165,8 +130045,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -129180,7 +130060,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 73.1s + Forming initial guess at 142.7s Loading old vectors from job with title : @@ -129188,7 +130068,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 73.1s + Starting SCF solution at 142.7s @@ -129203,75 +130083,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9861033427 8.53D-02 3.34D-02 68.6 - 2 -75.9865680278 4.56D-03 1.93D-03 68.7 - 3 -75.9865701213 2.02D-05 7.77D-06 68.7 - 4 -75.9865701213 8.24D-08 5.20D-08 68.7 + 1 -75.9861033427 8.53D-02 3.34D-02 139.6 + 2 -75.9865680278 4.56D-03 1.93D-03 139.6 + 3 -75.9865701212 2.02D-05 7.77D-06 139.7 + 4 -75.9865701213 8.24D-08 5.20D-08 139.8 Final RHF results ------------------ - Total SCF energy = -75.986570121295 - One-electron energy = -123.283416064641 - Two-electron energy = 37.987928220013 - Nuclear repulsion energy = 9.308917723333 + Total SCF energy = -75.986570121280 + One-electron energy = -123.283416065584 + Two-electron energy = 37.987928220420 + Nuclear repulsion energy = 9.308917723884 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5468 - 2 -1.3394 - 3 -0.7396 - 4 -0.5365 - 5 -0.4915 - 6 0.2051 - 7 0.3086 - 8 1.0120 - 9 1.1424 - 10 1.1731 - 11 1.1998 - 12 1.3821 - 13 1.4319 - 14 2.0178 - 15 2.0660 + 1 -20.5468 + 2 -1.3394 + 3 -0.7396 + 4 -0.5365 + 5 -0.4915 + 6 0.2051 + 7 0.3086 + 8 1.0120 + 9 1.1424 + 10 1.1731 + 11 1.1998 + 12 1.3821 + 13 1.4319 + 14 2.0178 + 15 2.0660 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.339356D+00 - MO Center= 7.8D-02, -2.3D-14, -3.7D-02, r^2= 5.0D-01 + MO Center= 7.8D-02, 3.2D-14, -3.7D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476944 1 O s 6 0.434894 1 O s 1 -0.210920 1 O s 18 0.162707 3 H s Vector 3 Occ=2.000000D+00 E=-7.395783D-01 - MO Center= -8.3D-02, -2.4D-14, -7.0D-02, r^2= 7.6D-01 + MO Center= -8.3D-02, 1.3D-14, -7.0D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501771 1 O px 7 0.289743 1 O px 18 0.248697 3 H s 16 -0.222997 2 H s Vector 4 Occ=2.000000D+00 E=-5.364926D-01 - MO Center= -2.6D-02, -1.6D-14, 1.6D-01, r^2= 6.9D-01 + MO Center= -2.6D-02, -3.3D-14, 1.6D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.573548 1 O pz 9 0.434831 1 O pz 6 0.281756 1 O s Vector 5 Occ=2.000000D+00 E=-4.915461D-01 - MO Center= 1.2D-02, 1.1D-13, 8.5D-02, r^2= 6.0D-01 + MO Center= 1.2D-02, -4.3D-14, 8.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637487 1 O py 8 0.513902 1 O py Vector 6 Occ=0.000000D+00 E= 2.050550D-01 - MO Center= -4.7D-01, 6.2D-14, -4.9D-01, r^2= 2.5D+00 + MO Center= -4.7D-01, -9.6D-15, -4.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.385174 1 O s 17 -1.207628 2 H s @@ -129279,7 +130159,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.190583 1 O pz 7 -0.180230 1 O px Vector 7 Occ=0.000000D+00 E= 3.085949D-01 - MO Center= 5.1D-01, -2.2D-14, -5.2D-01, r^2= 2.7D+00 + MO Center= 5.1D-01, -2.7D-14, -5.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.735400 3 H s 17 -1.022112 2 H s @@ -129287,7 +130167,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.298877 1 O px Vector 8 Occ=0.000000D+00 E= 1.012009D+00 - MO Center= -6.5D-01, -7.8D-14, -3.7D-01, r^2= 1.1D+00 + MO Center= -6.5D-01, 8.1D-14, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.176187 2 H s 17 -0.876280 2 H s @@ -129296,23 +130176,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.183859 1 O s 3 0.166962 1 O px Vector 9 Occ=0.000000D+00 E= 1.142351D+00 - MO Center= -1.4D-01, -4.2D-14, 3.4D-01, r^2= 1.2D+00 + MO Center= -1.4D-01, -5.1D-14, 3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.861920 1 O pz 6 0.746075 1 O s 18 0.728800 3 H s 5 -0.645522 1 O pz 7 -0.614371 1 O px 2 -0.516962 1 O s 15 -0.215647 1 O dzz 13 -0.214246 1 O dyy - 12 -0.187338 1 O dxz 19 -0.162918 3 H s + 12 -0.187338 1 O dxz 16 -0.162490 2 H s Vector 10 Occ=0.000000D+00 E= 1.173095D+00 - MO Center= 7.1D-03, -3.4D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 7.1D-03, 3.6D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035028 1 O py 4 -0.964110 1 O py Vector 11 Occ=0.000000D+00 E= 1.199792D+00 - MO Center= 4.0D-01, 2.8D-13, 2.6D-01, r^2= 9.1D-01 + MO Center= 4.0D-01, -2.5D-13, 2.6D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.365669 1 O s 18 -0.953925 3 H s @@ -129322,7 +130202,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.188815 2 H s Vector 12 Occ=0.000000D+00 E= 1.382117D+00 - MO Center= -3.3D-01, 7.6D-14, -1.9D-01, r^2= 1.3D+00 + MO Center= -3.3D-01, -7.9D-14, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.780750 1 O s 2 -1.158698 1 O s @@ -129332,7 +130212,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.316152 1 O dzz 13 -0.290146 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.431931D+00 - MO Center= 5.6D-01, 2.9D-14, -1.4D-01, r^2= 1.2D+00 + MO Center= 5.6D-01, -1.9D-14, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.459892 1 O s 19 -1.518785 3 H s @@ -129342,13 +130222,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.291631 1 O dzz 10 -0.282923 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.017782D+00 - MO Center= 3.0D-03, 3.6D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 3.0D-03, -9.0D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.721920 1 O dxy 14 -0.186163 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.066008D+00 - MO Center= 4.9D-03, -1.7D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 4.9D-03, 2.1D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000111 1 O dzz 13 -0.617483 1 O dyy @@ -129361,9 +130241,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.392028285188 0.000000000000 -0.508253049583 - 0.000000000000 6.371184655566 0.000000000000 - -0.508253049583 0.000000000000 4.979156370379 + 1.392028285019 0.000000000000 -0.508253049693 + 0.000000000000 6.371184654915 0.000000000000 + -0.508253049693 0.000000000000 4.979156369895 Mulliken analysis of the total density -------------------------------------- @@ -129379,17 +130259,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.078764 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.744369 0.000000 0.182560 2 2 0 0 -2.497165 0.000000 4.938638 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.193517 0.000000 0.480896 2 0 2 0 -5.358896 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.783184 0.000000 1.249262 NWChem Property Module @@ -129404,17 +130284,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7485243642 A.U. + Dipole moment 0.7485243641 A.U. DMX -0.0787637462 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.7443688575 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7485243642 A.U. + Total dipole 0.7485243641 A.U. Dipole moment 1.9025735394 Debye(s) - DMX -0.2001989869 DMXEFC 0.0000000000 + DMX -0.2001989870 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8920112153 DMZEFC 0.0000000000 + DMZ -1.8920112152 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.9025735394 DEBYE(S) @@ -129434,8 +130314,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -129449,7 +130329,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 73.3s + Forming initial guess at 143.0s Loading old vectors from job with title : @@ -129457,7 +130337,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 73.3s + Starting SCF solution at 143.0s @@ -129472,75 +130352,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9807291950 8.78D-02 3.37D-02 68.8 - 2 -75.9812233694 6.20D-03 2.65D-03 68.8 - 3 -75.9812278932 2.57D-05 1.14D-05 68.8 - 4 -75.9812278932 9.09D-08 3.72D-08 68.9 + 1 -75.9807291950 8.78D-02 3.37D-02 139.9 + 2 -75.9812233694 6.20D-03 2.65D-03 139.9 + 3 -75.9812278931 2.57D-05 1.14D-05 140.0 + 4 -75.9812278932 9.09D-08 3.72D-08 140.1 Final RHF results ------------------ - Total SCF energy = -75.981227893204 - One-electron energy = -123.181482349837 - Two-electron energy = 37.962747652834 - Nuclear repulsion energy = 9.237506803798 + Total SCF energy = -75.981227893191 + One-electron energy = -123.181482351150 + Two-electron energy = 37.962747653393 + Nuclear repulsion energy = 9.237506804566 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5429 - 2 -1.3309 - 3 -0.7433 - 4 -0.5233 - 5 -0.4876 - 6 0.2014 - 7 0.3077 - 8 0.9856 - 9 1.1569 - 10 1.1757 - 11 1.2147 - 12 1.3759 - 13 1.4329 - 14 2.0158 - 15 2.0815 + 1 -20.5429 + 2 -1.3309 + 3 -0.7433 + 4 -0.5233 + 5 -0.4876 + 6 0.2014 + 7 0.3077 + 8 0.9856 + 9 1.1569 + 10 1.1757 + 11 1.2147 + 12 1.3759 + 13 1.4329 + 14 2.0158 + 15 2.0815 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.330858D+00 - MO Center= 7.9D-02, -2.5D-14, -2.6D-02, r^2= 5.1D-01 + MO Center= 7.9D-02, 3.3D-14, -2.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477244 1 O s 6 0.439650 1 O s 1 -0.211432 1 O s 18 0.159787 3 H s Vector 3 Occ=2.000000D+00 E=-7.432774D-01 - MO Center= -8.5D-02, -2.4D-14, -6.2D-02, r^2= 7.8D-01 + MO Center= -8.5D-02, 1.3D-14, -6.2D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499586 1 O px 7 0.288822 1 O px 18 0.248542 3 H s 16 -0.225837 2 H s Vector 4 Occ=2.000000D+00 E=-5.233087D-01 - MO Center= -2.3D-02, -1.5D-14, 1.6D-01, r^2= 6.8D-01 + MO Center= -2.3D-02, -3.8D-14, 1.6D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.580936 1 O pz 9 0.447830 1 O pz 6 0.265291 1 O s Vector 5 Occ=2.000000D+00 E=-4.876108D-01 - MO Center= 1.2D-02, 1.2D-13, 8.2D-02, r^2= 6.1D-01 + MO Center= 1.2D-02, -4.0D-14, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636301 1 O py 8 0.515256 1 O py Vector 6 Occ=0.000000D+00 E= 2.014127D-01 - MO Center= -5.0D-01, 6.0D-14, -4.3D-01, r^2= 2.6D+00 + MO Center= -5.0D-01, -1.0D-14, -4.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.378949 1 O s 17 -1.204791 2 H s @@ -129548,7 +130428,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.181995 1 O pz 7 -0.181587 1 O px Vector 7 Occ=0.000000D+00 E= 3.077163D-01 - MO Center= 5.4D-01, -2.3D-14, -4.7D-01, r^2= 2.8D+00 + MO Center= 5.4D-01, -2.7D-14, -4.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.724069 3 H s 17 -1.003440 2 H s @@ -129556,7 +130436,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.296133 1 O px Vector 8 Occ=0.000000D+00 E= 9.856409D-01 - MO Center= -5.8D-01, -1.0D-13, -3.8D-01, r^2= 1.1D+00 + MO Center= -5.8D-01, 1.1D-13, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.107321 2 H s 17 -0.845810 2 H s @@ -129564,7 +130444,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.178200 1 O dxx 2 -0.156963 1 O s Vector 9 Occ=0.000000D+00 E= 1.156929D+00 - MO Center= -1.5D-01, -1.3D-13, 4.0D-01, r^2= 1.1D+00 + MO Center= -1.5D-01, -8.4D-14, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.896846 1 O pz 6 0.834009 1 O s @@ -129574,13 +130454,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.194336 1 O dyy 10 -0.165191 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.175651D+00 - MO Center= 7.1D-03, -9.6D-14, 9.5D-02, r^2= 1.1D+00 + MO Center= 7.1D-03, 2.9D-13, 9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034408 1 O py 4 -0.964899 1 O py Vector 11 Occ=0.000000D+00 E= 1.214704D+00 - MO Center= 3.3D-01, 1.3D-13, 1.8D-01, r^2= 1.0D+00 + MO Center= 3.3D-01, -1.7D-13, 1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.374575 1 O s 18 -1.020807 3 H s @@ -129590,7 +130470,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.278352 1 O dxx 3 0.169189 1 O px Vector 12 Occ=0.000000D+00 E= 1.375868D+00 - MO Center= -3.0D-01, 9.6D-14, -2.0D-01, r^2= 1.4D+00 + MO Center= -3.0D-01, -9.0D-14, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.985702 1 O s 2 -1.281022 1 O s @@ -129600,7 +130480,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.429914 3 H s 15 -0.359534 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.432948D+00 - MO Center= 5.3D-01, 2.2D-14, -5.0D-02, r^2= 1.2D+00 + MO Center= 5.3D-01, -1.0D-14, -5.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.124957 1 O s 19 -1.466144 3 H s @@ -129610,13 +130490,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.258928 1 O dzz 10 -0.219233 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.015846D+00 - MO Center= 3.6D-03, 3.7D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= 3.6D-03, -9.8D-15, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.726587 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.081541D+00 - MO Center= 5.5D-03, -1.7D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 5.5D-03, 2.2D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.980475 1 O dzz 13 -0.683053 1 O dyy @@ -129629,9 +130509,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.144236844401 0.000000000000 -0.498444967550 - 0.000000000000 6.486952264269 0.000000000000 - -0.498444967550 0.000000000000 5.342715419867 + 1.144236844265 0.000000000000 -0.498444967649 + 0.000000000000 6.486952263296 0.000000000000 + -0.498444967649 0.000000000000 5.342715419031 Mulliken analysis of the total density -------------------------------------- @@ -129647,17 +130527,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.089174 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.692133 0.000000 0.255584 2 2 0 0 -2.273500 0.000000 5.299374 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.200641 0.000000 0.472287 2 0 2 0 -5.371222 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.906886 0.000000 1.030981 NWChem Property Module @@ -129679,12 +130559,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6978541476 A.U. - Dipole moment 1.7737817221 Debye(s) - DMX -0.2266589788 DMXEFC 0.0000000000 + Dipole moment 1.7737817220 Debye(s) + DMX -0.2266589789 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.7592405477 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7737817221 DEBYE(S) + Total dipole 1.7737817220 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -129702,8 +130582,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -129717,7 +130597,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 73.4s + Forming initial guess at 143.3s Loading old vectors from job with title : @@ -129725,7 +130605,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 73.4s + Starting SCF solution at 143.3s @@ -129740,75 +130620,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9740164711 9.06D-02 3.63D-02 68.9 - 2 -75.9745582967 7.19D-03 3.63D-03 68.9 - 3 -75.9745655992 3.12D-05 1.58D-05 69.0 - 4 -75.9745655993 2.53D-08 1.12D-08 69.0 + 1 -75.9740164711 9.06D-02 3.63D-02 140.1 + 2 -75.9745582967 7.19D-03 3.63D-03 140.2 + 3 -75.9745655992 3.12D-05 1.58D-05 140.3 + 4 -75.9745655993 2.53D-08 1.12D-08 140.4 Final RHF results ------------------ - Total SCF energy = -75.974565599279 - One-electron energy = -123.035212072950 - Two-electron energy = 37.920561928141 - Nuclear repulsion energy = 9.140084545530 + Total SCF energy = -75.974565599273 + One-electron energy = -123.035212074637 + Two-electron energy = 37.920561928850 + Nuclear repulsion energy = 9.140084546514 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5391 - 2 -1.3210 - 3 -0.7435 - 4 -0.5103 - 5 -0.4831 - 6 0.1958 - 7 0.3065 - 8 0.9541 - 9 1.1682 - 10 1.1785 - 11 1.2367 - 12 1.3731 - 13 1.4375 - 14 2.0155 - 15 2.0949 + 1 -20.5391 + 2 -1.3210 + 3 -0.7435 + 4 -0.5103 + 5 -0.4831 + 6 0.1958 + 7 0.3065 + 8 0.9541 + 9 1.1682 + 10 1.1785 + 11 1.2367 + 12 1.3731 + 13 1.4375 + 14 2.0155 + 15 2.0949 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.321013D+00 - MO Center= 8.0D-02, -2.8D-14, -1.6D-02, r^2= 5.1D-01 + MO Center= 8.0D-02, 3.3D-14, -1.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477327 1 O s 6 0.444895 1 O s 1 -0.211866 1 O s 18 0.156111 3 H s Vector 3 Occ=2.000000D+00 E=-7.435251D-01 - MO Center= -8.6D-02, -2.5D-14, -5.4D-02, r^2= 7.9D-01 + MO Center= -8.6D-02, 1.3D-14, -5.4D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496794 1 O px 7 0.289382 1 O px 18 0.248053 3 H s 16 -0.227583 2 H s Vector 4 Occ=2.000000D+00 E=-5.103210D-01 - MO Center= -2.0D-02, -1.4D-14, 1.5D-01, r^2= 6.8D-01 + MO Center= -2.0D-02, -4.5D-14, 1.5D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.587759 1 O pz 9 0.460605 1 O pz 6 0.246722 1 O s Vector 5 Occ=2.000000D+00 E=-4.831115D-01 - MO Center= 1.2D-02, 1.3D-13, 7.8D-02, r^2= 6.1D-01 + MO Center= 1.2D-02, -3.5D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635016 1 O py 8 0.516712 1 O py Vector 6 Occ=0.000000D+00 E= 1.958313D-01 - MO Center= -5.2D-01, 5.6D-14, -3.8D-01, r^2= 2.6D+00 + MO Center= -5.2D-01, -1.0D-14, -3.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.365260 1 O s 17 -1.194266 2 H s @@ -129816,7 +130696,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.181397 1 O px 5 -0.172563 1 O pz Vector 7 Occ=0.000000D+00 E= 3.064913D-01 - MO Center= 5.6D-01, -2.3D-14, -4.2D-01, r^2= 2.8D+00 + MO Center= 5.6D-01, -2.8D-14, -4.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.708033 3 H s 17 -0.986843 2 H s @@ -129824,7 +130704,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.294493 1 O px Vector 8 Occ=0.000000D+00 E= 9.540596D-01 - MO Center= -5.2D-01, -1.2D-13, -3.6D-01, r^2= 1.2D+00 + MO Center= -5.2D-01, 1.2D-13, -3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.048090 2 H s 17 -0.825469 2 H s @@ -129832,7 +130712,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.197944 1 O dxx 7 -0.153891 1 O px Vector 9 Occ=0.000000D+00 E= 1.168231D+00 - MO Center= -1.0D-01, -2.8D-13, 4.3D-01, r^2= 1.1D+00 + MO Center= -1.0D-01, -1.3D-13, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.927249 1 O s 9 0.923597 1 O pz @@ -129842,13 +130722,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.183998 1 O dxx 16 -0.169205 2 H s Vector 10 Occ=0.000000D+00 E= 1.178548D+00 - MO Center= 7.2D-03, 1.2D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= 7.2D-03, 2.8D-13, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033730 1 O py 4 -0.965753 1 O py Vector 11 Occ=0.000000D+00 E= 1.236725D+00 - MO Center= 1.9D-01, 6.8D-14, 7.0D-02, r^2= 1.2D+00 + MO Center= 1.9D-01, -1.2D-13, 7.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.405509 1 O s 18 -1.033381 3 H s @@ -129858,7 +130738,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.270672 1 O dxx 5 -0.174945 1 O pz Vector 12 Occ=0.000000D+00 E= 1.373091D+00 - MO Center= -1.7D-01, 1.2D-13, -2.1D-01, r^2= 1.5D+00 + MO Center= -1.7D-01, -9.6D-14, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.168986 1 O s 2 -1.392002 1 O s @@ -129868,23 +130748,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.405125 1 O dyy 15 -0.404650 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.437527D+00 - MO Center= 4.3D-01, 1.2D-14, 6.8D-02, r^2= 1.3D+00 + MO Center= 4.3D-01, -2.6D-15, 6.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.679335 1 O s 7 1.652174 1 O px 19 -1.358476 3 H s 3 -0.958913 1 O px 2 -0.696526 1 O s 17 0.406825 2 H s - 13 -0.221012 1 O dyy 15 -0.204416 1 O dzz - 9 -0.203807 1 O pz + 13 -0.221012 1 O dyy 9 -0.203807 1 O pz + 15 -0.204416 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.015496D+00 - MO Center= 4.0D-03, 3.9D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= 4.0D-03, -1.0D-14, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729285 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.094892D+00 - MO Center= 6.0D-03, -1.9D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 6.0D-03, 2.3D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.958518 1 O dzz 13 -0.734184 1 O dyy @@ -129897,9 +130777,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.921050539060 0.000000000000 -0.488636885654 - 0.000000000000 6.640218734203 0.000000000000 - -0.488636885654 0.000000000000 5.719168195144 + 0.921050538953 0.000000000000 -0.488636885741 + 0.000000000000 6.640218732882 0.000000000000 + -0.488636885741 0.000000000000 5.719168193930 Mulliken analysis of the total density -------------------------------------- @@ -129915,17 +130795,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.100250 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.636584 0.000000 0.328608 2 2 0 0 -2.042863 0.000000 5.672904 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.207944 0.000000 0.463677 2 0 2 0 -5.388969 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.024779 0.000000 0.835758 NWChem Property Module @@ -129948,7 +130828,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.6444294705 A.U. Dipole moment 1.6379887113 Debye(s) - DMX -0.2548112415 DMXEFC 0.0000000000 + DMX -0.2548112416 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.6180476660 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -129970,8 +130850,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -129985,7 +130865,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 73.6s + Forming initial guess at 143.6s Loading old vectors from job with title : @@ -129993,7 +130873,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 73.6s + Starting SCF solution at 143.6s @@ -130008,75 +130888,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9660352308 9.35D-02 3.89D-02 69.1 - 2 -75.9666386045 8.08D-03 4.20D-03 69.1 - 3 -75.9666495341 4.04D-05 2.03D-05 69.1 - 4 -75.9666495342 2.62D-08 9.93D-09 69.2 + 1 -75.9660352308 9.35D-02 3.89D-02 140.4 + 2 -75.9666386045 8.08D-03 4.20D-03 140.5 + 3 -75.9666495340 4.04D-05 2.03D-05 140.6 + 4 -75.9666495342 2.62D-08 9.93D-09 140.7 Final RHF results ------------------ - Total SCF energy = -75.966649534184 - One-electron energy = -122.848878938662 - Two-electron energy = 37.863235728257 - Nuclear repulsion energy = 9.018993676221 + Total SCF energy = -75.966649534173 + One-electron energy = -122.848878940363 + Two-electron energy = 37.863235729001 + Nuclear repulsion energy = 9.018993677188 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5351 - 2 -1.3099 - 3 -0.7404 - 4 -0.4977 - 5 -0.4780 - 6 0.1883 - 7 0.3050 - 8 0.9235 - 9 1.1763 - 10 1.1818 - 11 1.2544 - 12 1.3712 - 13 1.4533 - 14 2.0169 - 15 2.1064 + 1 -20.5351 + 2 -1.3099 + 3 -0.7404 + 4 -0.4977 + 5 -0.4780 + 6 0.1883 + 7 0.3050 + 8 0.9235 + 9 1.1763 + 10 1.1818 + 11 1.2544 + 12 1.3712 + 13 1.4533 + 14 2.0169 + 15 2.1064 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.309928D+00 - MO Center= 7.9D-02, -3.1D-14, -5.1D-03, r^2= 5.2D-01 + MO Center= 7.9D-02, 3.4D-14, -5.1D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477204 1 O s 6 0.450466 1 O s 1 -0.212226 1 O s 18 0.151832 3 H s Vector 3 Occ=2.000000D+00 E=-7.403509D-01 - MO Center= -8.5D-02, -2.5D-14, -4.4D-02, r^2= 8.1D-01 + MO Center= -8.5D-02, 1.3D-14, -4.4D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493351 1 O px 7 0.291483 1 O px 18 0.247111 3 H s 16 -0.228389 2 H s Vector 4 Occ=2.000000D+00 E=-4.977437D-01 - MO Center= -1.6D-02, -1.3D-14, 1.5D-01, r^2= 6.7D-01 + MO Center= -1.6D-02, -5.5D-14, 1.5D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.594139 1 O pz 9 0.472969 1 O pz 6 0.225951 1 O s Vector 5 Occ=2.000000D+00 E=-4.780319D-01 - MO Center= 1.2D-02, 1.5D-13, 7.5D-02, r^2= 6.1D-01 + MO Center= 1.2D-02, -2.5D-14, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633639 1 O py 8 0.518259 1 O py Vector 6 Occ=0.000000D+00 E= 1.883305D-01 - MO Center= -5.4D-01, 5.2D-14, -3.2D-01, r^2= 2.6D+00 + MO Center= -5.4D-01, -1.1D-14, -3.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.345111 1 O s 17 -1.175884 2 H s @@ -130084,7 +130964,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.178981 1 O px 5 -0.161813 1 O pz Vector 7 Occ=0.000000D+00 E= 3.049894D-01 - MO Center= 5.8D-01, -2.3D-14, -3.6D-01, r^2= 2.9D+00 + MO Center= 5.8D-01, -2.8D-14, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.686372 3 H s 17 -0.973243 2 H s @@ -130092,7 +130972,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.294175 1 O px Vector 8 Occ=0.000000D+00 E= 9.234727D-01 - MO Center= -4.8D-01, -1.3D-13, -3.3D-01, r^2= 1.3D+00 + MO Center= -4.8D-01, 1.2D-13, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.005144 2 H s 17 -0.822129 2 H s @@ -130101,7 +130981,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.169543 3 H s Vector 9 Occ=0.000000D+00 E= 1.176323D+00 - MO Center= -6.3D-02, -4.7D-13, 4.2D-01, r^2= 1.1D+00 + MO Center= -6.3D-02, -2.5D-13, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.940992 1 O pz 6 0.925632 1 O s @@ -130111,13 +130991,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.174950 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.181824D+00 - MO Center= 7.3D-03, 3.0D-13, 8.6D-02, r^2= 1.1D+00 + MO Center= 7.3D-03, 3.8D-13, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033001 1 O py 4 -0.966666 1 O py Vector 11 Occ=0.000000D+00 E= 1.254369D+00 - MO Center= 4.5D-02, 6.9D-14, -2.2D-02, r^2= 1.3D+00 + MO Center= 4.5D-02, -1.2D-13, -2.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.535051 1 O s 18 -0.974701 3 H s @@ -130127,7 +131007,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.290965 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.371172D+00 - MO Center= 6.0D-02, 1.4D-13, -2.2D-01, r^2= 1.6D+00 + MO Center= 6.0D-02, -9.3D-14, -2.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.292558 1 O s 2 -1.468350 1 O s @@ -130137,7 +131017,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.428911 3 H s 7 -0.418182 1 O px Vector 13 Occ=0.000000D+00 E= 1.453312D+00 - MO Center= 2.6D-01, 1.4D-16, 2.0D-01, r^2= 1.3D+00 + MO Center= 2.6D-01, 3.1D-15, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.855197 1 O px 19 -1.161023 3 H s @@ -130147,13 +131027,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.168103 3 H s Vector 14 Occ=0.000000D+00 E= 2.016885D+00 - MO Center= 4.4D-03, 3.9D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= 4.4D-03, -1.0D-14, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730825 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106434D+00 - MO Center= 6.4D-03, -2.0D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 6.4D-03, 2.3D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.937039 1 O dzz 13 -0.773154 1 O dyy @@ -130165,9 +131045,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.722469369163 0.000000000000 -0.478828803893 - 0.000000000000 6.830984065370 0.000000000000 - -0.478828803893 0.000000000000 6.108514696207 + 0.722469368764 0.000000000000 -0.478828803954 + 0.000000000000 6.830984064033 0.000000000000 + -0.478828803954 0.000000000000 6.108514695269 Mulliken analysis of the total density -------------------------------------- @@ -130183,17 +131063,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.111909 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.577271 0.000000 0.401632 2 2 0 0 -1.803373 0.000000 6.059227 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.215197 0.000000 0.455068 2 0 2 0 -5.411707 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.136109 0.000000 0.663595 NWChem Property Module @@ -130208,19 +131088,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5880179320 A.U. + Dipole moment 0.5880179319 A.U. DMX -0.1119087130 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5772707582 DMZEFC 0.0000000000 + DMZ -0.5772707581 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5880179320 A.U. + Total dipole 0.5880179319 A.U. - Dipole moment 1.4946037988 Debye(s) - DMX -0.2844457259 DMXEFC 0.0000000000 + Dipole moment 1.4946037985 Debye(s) + DMX -0.2844457260 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4672870013 DMZEFC 0.0000000000 + DMZ -1.4672870011 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4946037988 DEBYE(S) + Total dipole 1.4946037985 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -130238,8 +131118,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -130253,7 +131133,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 73.7s + Forming initial guess at 143.9s Loading old vectors from job with title : @@ -130261,7 +131141,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 73.7s + Starting SCF solution at 143.9s @@ -130276,75 +131156,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9568334343 9.64D-02 4.02D-02 69.2 - 2 -75.9575078463 8.99D-03 5.16D-03 69.2 - 3 -75.9575236988 5.49D-05 2.51D-05 69.3 - 4 -75.9575236991 3.31D-08 1.40D-08 69.3 + 1 -75.9568334343 9.64D-02 4.02D-02 140.7 + 2 -75.9575078463 8.99D-03 5.16D-03 140.8 + 3 -75.9575236988 5.49D-05 2.51D-05 140.9 + 4 -75.9575236991 3.31D-08 1.40D-08 141.0 Final RHF results ------------------ - Total SCF energy = -75.957523699077 - One-electron energy = -122.627320510701 - Two-electron energy = 37.792729096267 - Nuclear repulsion energy = 8.877067715356 + Total SCF energy = -75.957523699078 + One-electron energy = -122.627320512691 + Two-electron energy = 37.792729097125 + Nuclear repulsion energy = 8.877067716488 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5311 - 2 -1.2977 - 3 -0.7339 - 4 -0.4858 - 5 -0.4724 - 6 0.1790 - 7 0.3032 - 8 0.8965 - 9 1.1829 - 10 1.1855 - 11 1.2606 - 12 1.3654 - 13 1.4868 - 14 2.0201 - 15 2.1166 + 1 -20.5311 + 2 -1.2977 + 3 -0.7339 + 4 -0.4858 + 5 -0.4724 + 6 0.1790 + 7 0.3032 + 8 0.8965 + 9 1.1829 + 10 1.1855 + 11 1.2606 + 12 1.3654 + 13 1.4868 + 14 2.0201 + 15 2.1166 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.297739D+00 - MO Center= 7.7D-02, -3.5D-14, 4.9D-03, r^2= 5.2D-01 + MO Center= 7.7D-02, 3.4D-14, 4.9D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476886 1 O s 6 0.456271 1 O s 1 -0.212525 1 O s Vector 3 Occ=2.000000D+00 E=-7.339093D-01 - MO Center= -8.4D-02, -2.5D-14, -3.3D-02, r^2= 8.3D-01 + MO Center= -8.4D-02, 1.3D-14, -3.3D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489212 1 O px 7 0.295018 1 O px 18 0.245662 3 H s 16 -0.228396 2 H s Vector 4 Occ=2.000000D+00 E=-4.857666D-01 - MO Center= -1.3D-02, -1.2D-14, 1.4D-01, r^2= 6.7D-01 + MO Center= -1.3D-02, -7.0D-14, 1.4D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.600136 1 O pz 9 0.484688 1 O pz 6 0.202881 1 O s Vector 5 Occ=2.000000D+00 E=-4.723854D-01 - MO Center= 1.2D-02, 1.6D-13, 7.2D-02, r^2= 6.1D-01 + MO Center= 1.2D-02, -1.1D-14, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632192 1 O py 8 0.519875 1 O py Vector 6 Occ=0.000000D+00 E= 1.790238D-01 - MO Center= -5.4D-01, 4.8D-14, -2.7D-01, r^2= 2.6D+00 + MO Center= -5.4D-01, -1.0D-14, -2.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.319310 1 O s 17 -1.150271 2 H s @@ -130352,7 +131232,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.174092 1 O px Vector 7 Occ=0.000000D+00 E= 3.032424D-01 - MO Center= 5.9D-01, -2.2D-14, -3.0D-01, r^2= 3.0D+00 + MO Center= 5.9D-01, -2.7D-14, -3.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.658697 3 H s 17 -0.962776 2 H s @@ -130360,7 +131240,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.295306 1 O px Vector 8 Occ=0.000000D+00 E= 8.965043D-01 - MO Center= -4.6D-01, -1.4D-13, -2.9D-01, r^2= 1.4D+00 + MO Center= -4.6D-01, 1.2D-13, -2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.974395 2 H s 17 -0.830978 2 H s @@ -130369,7 +131249,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.157634 1 O pz Vector 9 Occ=0.000000D+00 E= 1.182866D+00 - MO Center= -3.8D-02, -6.7D-13, 3.9D-01, r^2= 1.1D+00 + MO Center= -3.8D-02, -6.1D-13, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.957398 1 O pz 5 -0.912484 1 O pz @@ -130378,13 +131258,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.159528 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.185497D+00 - MO Center= 7.4D-03, 4.7D-13, 8.1D-02, r^2= 1.1D+00 + MO Center= 7.4D-03, 7.5D-13, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032231 1 O py 4 -0.967623 1 O py Vector 11 Occ=0.000000D+00 E= 1.260628D+00 - MO Center= -7.1D-02, 9.4D-14, -7.5D-02, r^2= 1.3D+00 + MO Center= -7.1D-02, -1.3D-13, -7.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.643630 1 O s 18 -0.889864 3 H s @@ -130394,7 +131274,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.185880 1 O pz 13 -0.171614 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.365408D+00 - MO Center= 2.6D-01, 1.7D-13, -2.1D-01, r^2= 1.6D+00 + MO Center= 2.6D-01, -9.1D-14, -2.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.307566 1 O s 2 -1.485961 1 O s @@ -130404,7 +131284,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.458025 1 O dzz 5 0.345662 1 O pz Vector 13 Occ=0.000000D+00 E= 1.486814D+00 - MO Center= 1.2D-01, -6.2D-15, 2.9D-01, r^2= 1.3D+00 + MO Center= 1.2D-01, 5.4D-15, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.944894 1 O px 19 -0.946070 3 H s @@ -130414,13 +131294,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.233136 1 O s Vector 14 Occ=0.000000D+00 E= 2.020086D+00 - MO Center= 4.7D-03, 4.0D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= 4.7D-03, -1.1D-14, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731637 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.116624D+00 - MO Center= 6.8D-03, -2.0D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= 6.8D-03, 2.2D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.917710 1 O dzz 13 -0.802320 1 O dyy @@ -130432,9 +131312,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.548493334712 0.000000000000 -0.469020722270 - 0.000000000000 7.059248257769 0.000000000000 - -0.469020722270 0.000000000000 6.510754923057 + 0.548493334377 0.000000000000 -0.469020722319 + 0.000000000000 7.059248256095 0.000000000000 + -0.469020722319 0.000000000000 6.510754921718 Mulliken analysis of the total density -------------------------------------- @@ -130450,17 +131330,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.123972 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.513822 0.000000 0.474656 2 2 0 0 -1.553657 0.000000 6.458345 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.222110 0.000000 0.446458 2 0 2 0 -5.438864 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.240015 0.000000 0.514491 NWChem Property Module @@ -130475,19 +131355,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5285662517 A.U. + Dipole moment 0.5285662516 A.U. DMX -0.1239715833 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5138222737 DMZEFC 0.0000000000 + DMZ -0.5138222736 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5285662517 A.U. + Total dipole 0.5285662516 A.U. - Dipole moment 1.3434915582 Debye(s) - DMX -0.3151067156 DMXEFC 0.0000000000 + Dipole moment 1.3434915580 Debye(s) + DMX -0.3151067158 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3060158210 DMZEFC 0.0000000000 + DMZ -1.3060158207 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3434915582 DEBYE(S) + Total dipole 1.3434915580 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -130505,8 +131385,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -130520,7 +131400,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 73.9s + Forming initial guess at 144.2s Loading old vectors from job with title : @@ -130528,7 +131408,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 73.9s + Starting SCF solution at 144.2s @@ -130543,75 +131423,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9464595976 9.89D-02 4.26D-02 69.3 - 2 -75.9472305112 3.57D-03 1.87D-03 69.4 - 3 -75.9472326445 5.43D-06 2.85D-06 69.4 - 4 -75.9472326445 2.84D-08 1.34D-08 69.5 + 1 -75.9464595976 9.89D-02 4.26D-02 141.0 + 2 -75.9472305112 3.57D-03 1.87D-03 141.1 + 3 -75.9472326445 5.43D-06 2.85D-06 141.2 + 4 -75.9472326445 2.84D-08 1.34D-08 141.3 Final RHF results ------------------ - Total SCF energy = -75.947232644454 - One-electron energy = -122.375559683539 - Two-electron energy = 37.710891219334 - Nuclear repulsion energy = 8.717435819751 + Total SCF energy = -75.947232644470 + One-electron energy = -122.375559685804 + Two-electron energy = 37.710891220296 + Nuclear repulsion energy = 8.717435821038 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5270 - 2 -1.2846 - 3 -0.7245 - 4 -0.4746 - 5 -0.4662 - 6 0.1681 - 7 0.3012 - 8 0.8741 - 9 1.1886 - 10 1.1896 - 11 1.2565 - 12 1.3547 - 13 1.5348 - 14 2.0251 - 15 2.1259 + 1 -20.5270 + 2 -1.2846 + 3 -0.7245 + 4 -0.4746 + 5 -0.4662 + 6 0.1681 + 7 0.3012 + 8 0.8741 + 9 1.1886 + 10 1.1896 + 11 1.2565 + 12 1.3547 + 13 1.5348 + 14 2.0251 + 15 2.1259 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.284625D+00 - MO Center= 7.5D-02, -3.9D-14, 1.5D-02, r^2= 5.3D-01 + MO Center= 7.5D-02, 3.4D-14, 1.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476397 1 O s 6 0.462274 1 O s 1 -0.212783 1 O s Vector 3 Occ=2.000000D+00 E=-7.244664D-01 - MO Center= -8.2D-02, -2.6D-14, -2.2D-02, r^2= 8.6D-01 + MO Center= -8.2D-02, 1.3D-14, -2.2D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484351 1 O px 7 0.299712 1 O px 18 0.243717 3 H s 16 -0.227744 2 H s Vector 4 Occ=2.000000D+00 E=-4.745520D-01 - MO Center= -8.4D-03, -1.1D-14, 1.2D-01, r^2= 6.6D-01 + MO Center= -8.4D-03, -9.5D-14, 1.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.605762 1 O pz 9 0.495506 1 O pz 6 0.177440 1 O s Vector 5 Occ=2.000000D+00 E=-4.662262D-01 - MO Center= 1.2D-02, 1.8D-13, 6.9D-02, r^2= 6.1D-01 + MO Center= 1.2D-02, 1.9D-14, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.630709 1 O py 8 0.521518 1 O py Vector 6 Occ=0.000000D+00 E= 1.681192D-01 - MO Center= -5.4D-01, 4.3D-14, -2.2D-01, r^2= 2.6D+00 + MO Center= -5.4D-01, -9.6D-15, -2.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.288457 1 O s 17 -1.118744 2 H s @@ -130619,7 +131499,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.166949 1 O px 16 -0.162458 2 H s Vector 7 Occ=0.000000D+00 E= 3.012482D-01 - MO Center= 5.9D-01, -2.2D-14, -2.4D-01, r^2= 3.0D+00 + MO Center= 5.9D-01, -2.6D-14, -2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.625157 3 H s 17 -0.954787 2 H s @@ -130627,7 +131507,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.297927 1 O px Vector 8 Occ=0.000000D+00 E= 8.741162D-01 - MO Center= -4.5D-01, -1.5D-13, -2.5D-01, r^2= 1.5D+00 + MO Center= -4.5D-01, 1.2D-13, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.952283 2 H s 17 -0.846868 2 H s @@ -130635,7 +131515,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.217008 1 O dxx 7 -0.206477 1 O px Vector 9 Occ=0.000000D+00 E= 1.188633D+00 - MO Center= -2.2D-02, -1.1D-12, 3.5D-01, r^2= 1.1D+00 + MO Center= -2.2D-02, -1.8D-12, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.973547 1 O pz 5 -0.928380 1 O pz @@ -130643,13 +131523,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.150690 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.189555D+00 - MO Center= 7.5D-03, 8.6D-13, 7.7D-02, r^2= 1.1D+00 + MO Center= 7.5D-03, 2.0D-12, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031438 1 O py 4 -0.968600 1 O py Vector 11 Occ=0.000000D+00 E= 1.256455D+00 - MO Center= -1.3D-01, 1.4D-13, -8.5D-02, r^2= 1.4D+00 + MO Center= -1.3D-01, -1.6D-13, -8.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.633080 1 O s 17 -0.842887 2 H s @@ -130659,7 +131539,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.228252 3 H s 13 -0.182960 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.354739D+00 - MO Center= 3.6D-01, 2.1D-13, -1.8D-01, r^2= 1.6D+00 + MO Center= 3.6D-01, -8.9D-14, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.302968 1 O s 2 -1.490701 1 O s @@ -130669,7 +131549,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.406142 1 O pz 5 0.286958 1 O pz Vector 13 Occ=0.000000D+00 E= 1.534762D+00 - MO Center= 4.5D-02, -1.1D-14, 3.1D-01, r^2= 1.2D+00 + MO Center= 4.5D-02, 6.9D-15, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.960260 1 O px 19 -0.797975 3 H s @@ -130678,13 +131558,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.496608 1 O s 17 0.470079 2 H s Vector 14 Occ=0.000000D+00 E= 2.025087D+00 - MO Center= 4.9D-03, 4.3D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 4.9D-03, -1.1D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731971 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.125870D+00 - MO Center= 7.1D-03, -2.3D-14, 9.1D-02, r^2= 6.1D-01 + MO Center= 7.1D-03, 2.2D-14, 9.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.901321 1 O dzz 13 -0.823757 1 O dyy @@ -130696,9 +131576,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.399122435706 0.000000000000 -0.459212640782 - 0.000000000000 7.325011311401 0.000000000000 - -0.459212640782 0.000000000000 6.925888875695 + 0.399122435433 0.000000000000 -0.459212640821 + 0.000000000000 7.325011309363 0.000000000000 + -0.459212640821 0.000000000000 6.925888873930 Mulliken analysis of the total density -------------------------------------- @@ -130714,17 +131594,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.136142 0.000000 -0.120971 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.446003 0.000000 0.547680 2 2 0 0 -1.293255 0.000000 6.870255 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.228342 0.000000 0.437848 2 0 2 0 -5.469776 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.335561 0.000000 0.388445 NWChem Property Module @@ -130739,19 +131619,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4663189256 A.U. - DMX -0.1361422359 DMXEFC 0.0000000000 + Dipole moment 0.4663189255 A.U. + DMX -0.1361422360 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4460029506 DMZEFC 0.0000000000 + DMZ -0.4460029505 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4663189256 A.U. + Total dipole 0.4663189255 A.U. - Dipole moment 1.1852734410 Debye(s) - DMX -0.3460416628 DMXEFC 0.0000000000 + Dipole moment 1.1852734408 Debye(s) + DMX -0.3460416630 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1336349931 DMZEFC 0.0000000000 + DMZ -1.1336349928 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.1852734410 DEBYE(S) + Total dipole 1.1852734408 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -130769,8 +131649,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -130784,7 +131664,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 74.1s + Forming initial guess at 144.5s Loading old vectors from job with title : @@ -130792,7 +131672,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 74.1s + Starting SCF solution at 144.5s @@ -130807,57 +131687,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7937066257 1.26D+00 6.79D-01 69.5 - 2 -75.9074118046 4.47D-01 1.66D-01 69.5 - 3 -75.9214258256 1.75D-01 6.22D-02 69.5 - 4 -75.9241667504 7.74D-03 3.12D-03 69.6 - 5 -75.9241726162 4.50D-05 2.15D-05 69.6 - 6 -75.9241726165 8.33D-08 4.47D-08 69.6 + 1 -75.7937066256 1.26D+00 6.79D-01 141.3 + 2 -75.9074118046 4.47D-01 1.66D-01 141.4 + 3 -75.9214258256 1.75D-01 6.22D-02 141.4 + 4 -75.9241667504 7.74D-03 3.12D-03 141.5 + 5 -75.9241726162 4.50D-05 2.15D-05 141.5 + 6 -75.9241726165 8.33D-08 4.47D-08 141.6 Final RHF results ------------------ - Total SCF energy = -75.924172616484 - One-electron energy = -121.828088398880 - Two-electron energy = 37.236147451102 - Nuclear repulsion energy = 8.667768331294 + Total SCF energy = -75.924172616489 + One-electron energy = -121.828088396703 + Two-electron energy = 37.236147450148 + Nuclear repulsion energy = 8.667768330066 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5938 - 2 -1.3502 - 3 -0.6562 - 4 -0.5682 - 5 -0.5096 - 6 0.1519 - 7 0.2814 - 8 0.9164 - 9 1.0808 - 10 1.1189 - 11 1.1568 - 12 1.3300 - 13 1.4459 - 14 2.0330 - 15 2.0588 + 1 -20.5938 + 2 -1.3502 + 3 -0.6562 + 4 -0.5682 + 5 -0.5096 + 6 0.1519 + 7 0.2814 + 8 0.9164 + 9 1.0808 + 10 1.1189 + 11 1.1568 + 12 1.3300 + 13 1.4459 + 14 2.0330 + 15 2.0588 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.350191D+00 - MO Center= 4.0D-02, -1.7D-14, -9.8D-02, r^2= 5.0D-01 + MO Center= 4.0D-02, 3.3D-14, -9.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465870 1 O s 6 0.441724 1 O s 1 -0.205638 1 O s 18 0.162579 3 H s Vector 3 Occ=2.000000D+00 E=-6.561926D-01 - MO Center= 4.8D-03, -3.8D-14, 8.8D-02, r^2= 7.8D-01 + MO Center= 4.8D-03, 5.9D-15, 8.8D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.465486 1 O pz 6 0.406403 1 O s @@ -130865,20 +131745,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.213909 1 O s Vector 4 Occ=2.000000D+00 E=-5.681515D-01 - MO Center= -1.1D-01, -3.9D-14, -1.2D-01, r^2= 8.6D-01 + MO Center= -1.1D-01, 3.0D-15, -1.2D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.522237 1 O px 7 0.360180 1 O px 17 -0.258738 2 H s 16 -0.237641 2 H s Vector 5 Occ=2.000000D+00 E=-5.095990D-01 - MO Center= 1.3D-02, 1.8D-13, 1.3D-01, r^2= 5.9D-01 + MO Center= 1.3D-02, -7.4D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647875 1 O py 8 0.502334 1 O py Vector 6 Occ=0.000000D+00 E= 1.519494D-01 - MO Center= -3.5D-01, 7.8D-14, -8.4D-01, r^2= 1.8D+00 + MO Center= -3.5D-01, -1.4D-14, -8.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.033052 2 H s 6 -0.921314 1 O s @@ -130887,7 +131767,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.156370 1 O px Vector 7 Occ=0.000000D+00 E= 2.813875D-01 - MO Center= 3.8D-01, -8.7D-15, -8.2D-01, r^2= 2.1D+00 + MO Center= 3.8D-01, -2.2D-14, -8.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.925186 3 H s 17 -1.130780 2 H s @@ -130895,7 +131775,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.299471 1 O px 9 0.275658 1 O pz Vector 8 Occ=0.000000D+00 E= 9.163576D-01 - MO Center= -6.0D-01, -1.4D-14, -7.0D-01, r^2= 1.3D+00 + MO Center= -6.0D-01, 1.6D-14, -7.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.316833 2 H s 16 -1.113812 2 H s @@ -130905,7 +131785,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.193362 1 O pz Vector 9 Occ=0.000000D+00 E= 1.080780D+00 - MO Center= 2.1D-02, 8.4D-15, 1.9D-02, r^2= 1.6D+00 + MO Center= 2.1D-02, -3.0D-14, 1.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.590958 1 O s 18 0.926939 3 H s @@ -130915,7 +131795,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.180146 1 O dzz 17 -0.155709 2 H s Vector 10 Occ=0.000000D+00 E= 1.118863D+00 - MO Center= 2.5D-01, -1.3D-12, 2.5D-01, r^2= 1.1D+00 + MO Center= 2.5D-01, 6.0D-13, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.575470 1 O s 5 -0.721267 1 O pz @@ -130925,13 +131805,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.205249 1 O px 13 -0.200069 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.156813D+00 - MO Center= 1.1D-02, 1.1D-12, 1.5D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, -4.9D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040198 1 O py 4 -0.957220 1 O py Vector 12 Occ=0.000000D+00 E= 1.329985D+00 - MO Center= 5.7D-02, -1.3D-15, 7.5D-02, r^2= 1.3D+00 + MO Center= 5.7D-02, -5.5D-16, 7.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.294793 1 O px 19 -1.028752 3 H s @@ -130939,7 +131819,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.312263 3 H s 6 0.231273 1 O s Vector 13 Occ=0.000000D+00 E= 1.445930D+00 - MO Center= 6.3D-02, 4.7D-14, -1.2D-01, r^2= 1.3D+00 + MO Center= 6.3D-02, -2.5D-14, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.651498 1 O s 9 -1.482986 1 O pz @@ -130949,13 +131829,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.280351 1 O dxx 7 0.167651 1 O px Vector 14 Occ=0.000000D+00 E= 2.032971D+00 - MO Center= 7.6D-03, -4.6D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= 7.6D-03, 2.3D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.713446 1 O dyz 11 -0.241678 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.058787D+00 - MO Center= 9.0D-03, 1.4D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 9.0D-03, -4.2D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.001667 1 O dxx 13 -0.583119 1 O dyy @@ -130964,13 +131844,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.239869412099 0.000000000000 -0.848867418158 - 0.000000000000 7.325001886978 0.000000000000 - -0.848867418158 0.000000000000 2.085132474879 + 5.239869413158 0.000000000000 -0.848867418383 + 0.000000000000 7.325001889022 0.000000000000 + -0.848867418383 0.000000000000 2.085132475864 Mulliken analysis of the total density -------------------------------------- @@ -130986,17 +131866,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.021279 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.127393 0.000000 -0.547680 2 2 0 0 -4.586008 0.000000 2.065299 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.219039 0.000000 0.793789 2 0 2 0 -5.495482 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.351803 0.000000 4.716842 NWChem Property Module @@ -131009,7 +131889,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1275940213 A.U. DMX -0.0212786726 DMXEFC 0.0000000000 @@ -131018,12 +131898,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1275940213 A.U. - Dipole moment 2.8660797844 Debye(s) - DMX -0.0540853998 DMXEFC 0.0000000000 + Dipole moment 2.8660797843 Debye(s) + DMX -0.0540853997 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.8655694198 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8660797844 DEBYE(S) + Total dipole 2.8660797843 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -131041,8 +131921,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -131056,7 +131936,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 74.2s + Forming initial guess at 144.8s Loading old vectors from job with title : @@ -131064,7 +131944,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 74.2s + Starting SCF solution at 144.8s @@ -131079,55 +131959,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9370355490 1.28D-01 5.18D-02 69.7 - 2 -75.9385760325 1.23D-02 6.94D-03 69.7 - 3 -75.9386025337 6.50D-05 4.72D-05 69.7 - 4 -75.9386025342 5.53D-08 1.97D-08 69.8 + 1 -75.9370355490 1.28D-01 5.18D-02 141.7 + 2 -75.9385760325 1.23D-02 6.94D-03 141.7 + 3 -75.9386025337 6.50D-05 4.72D-05 141.8 + 4 -75.9386025342 5.53D-08 1.97D-08 141.9 Final RHF results ------------------ Total SCF energy = -75.938602534224 - One-electron energy = -122.147066471443 - Two-electron energy = 37.384876047235 - Nuclear repulsion energy = 8.823587889983 + One-electron energy = -122.147066469360 + Two-electron energy = 37.384876046320 + Nuclear repulsion energy = 8.823587888816 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5885 - 2 -1.3561 - 3 -0.6526 - 4 -0.5822 - 5 -0.5092 - 6 0.1611 - 7 0.2872 - 8 0.9165 - 9 1.0980 - 10 1.1507 - 11 1.1580 - 12 1.3451 - 13 1.4651 - 14 2.0328 - 15 2.0428 + 1 -20.5885 + 2 -1.3561 + 3 -0.6526 + 4 -0.5822 + 5 -0.5092 + 6 0.1611 + 7 0.2872 + 8 0.9165 + 9 1.0980 + 10 1.1507 + 11 1.1580 + 12 1.3451 + 13 1.4651 + 14 2.0328 + 15 2.0428 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.356108D+00 - MO Center= 4.7D-02, -1.9D-14, -9.8D-02, r^2= 4.9D-01 + MO Center= 4.7D-02, 3.2D-14, -9.8D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466361 1 O s 6 0.436677 1 O s 1 -0.205799 1 O s 18 0.165471 3 H s Vector 3 Occ=2.000000D+00 E=-6.526343D-01 - MO Center= 1.4D-02, -4.4D-14, 1.2D-01, r^2= 7.3D-01 + MO Center= 1.4D-02, 1.3D-14, 1.2D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.466880 1 O pz 6 0.391765 1 O s @@ -131135,20 +132015,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.206095 1 O px 2 0.201862 1 O s Vector 4 Occ=2.000000D+00 E=-5.822344D-01 - MO Center= -1.2D-01, -5.7D-14, -1.2D-01, r^2= 8.7D-01 + MO Center= -1.2D-01, 6.6D-15, -1.2D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.492606 1 O px 7 0.336680 1 O px 16 -0.255062 2 H s 17 -0.250680 2 H s Vector 5 Occ=2.000000D+00 E=-5.091822D-01 - MO Center= 1.4D-02, 2.1D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 1.4D-02, -8.4D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646747 1 O py 8 0.503522 1 O py Vector 6 Occ=0.000000D+00 E= 1.610771D-01 - MO Center= -3.7D-01, 8.7D-14, -8.4D-01, r^2= 1.9D+00 + MO Center= -3.7D-01, -1.6D-14, -8.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.059632 2 H s 6 -0.987027 1 O s @@ -131157,7 +132037,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.156604 1 O px Vector 7 Occ=0.000000D+00 E= 2.872232D-01 - MO Center= 4.0D-01, -1.3D-14, -8.0D-01, r^2= 2.1D+00 + MO Center= 4.0D-01, -2.2D-14, -8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.908353 3 H s 17 -1.089308 2 H s @@ -131165,7 +132045,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.304297 1 O px 9 0.261930 1 O pz Vector 8 Occ=0.000000D+00 E= 9.165081D-01 - MO Center= -5.5D-01, -5.7D-15, -6.1D-01, r^2= 1.4D+00 + MO Center= -5.5D-01, 8.8D-15, -6.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.244457 2 H s 16 -1.067547 2 H s @@ -131175,7 +132055,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.222398 1 O pz 7 -0.173826 1 O px Vector 9 Occ=0.000000D+00 E= 1.097984D+00 - MO Center= -1.3D-01, -2.4D-13, 3.9D-01, r^2= 1.6D+00 + MO Center= -1.3D-01, 4.3D-14, 3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.103548 1 O s 2 -1.128931 1 O s @@ -131185,7 +132065,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.324937 1 O dzz 5 -0.307615 1 O pz Vector 10 Occ=0.000000D+00 E= 1.150701D+00 - MO Center= 3.2D-01, -4.7D-12, -9.3D-02, r^2= 9.6D-01 + MO Center= 3.2D-01, 2.3D-12, -9.3D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.909065 3 H s 5 0.719802 1 O pz @@ -131195,13 +132075,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.177226 1 O s 9 -0.173257 1 O pz Vector 11 Occ=0.000000D+00 E= 1.157969D+00 - MO Center= 1.1D-02, 4.7D-12, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, -2.3D-12, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039646 1 O py 4 -0.957972 1 O py Vector 12 Occ=0.000000D+00 E= 1.345140D+00 - MO Center= 1.1D-01, -9.0D-15, 2.8D-02, r^2= 1.3D+00 + MO Center= 1.1D-01, 3.4D-15, 2.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.288802 1 O px 19 -1.106030 3 H s @@ -131210,7 +132090,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.180008 1 O s Vector 13 Occ=0.000000D+00 E= 1.465068D+00 - MO Center= 4.3D-02, 3.7D-14, -1.3D-01, r^2= 1.3D+00 + MO Center= 4.3D-02, -1.8D-14, -1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.811986 1 O s 9 -1.484961 1 O pz @@ -131220,13 +132100,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.313873 1 O dxx 17 -0.159027 2 H s Vector 14 Occ=0.000000D+00 E= 2.032767D+00 - MO Center= 6.0D-03, -4.1D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 6.0D-03, 2.2D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.697409 1 O dyz 11 -0.336296 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.042848D+00 - MO Center= 8.9D-03, 9.2D-15, 1.4D-01, r^2= 6.2D-01 + MO Center= 8.9D-03, -4.8D-15, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.011570 1 O dxx 13 -0.498961 1 O dyy @@ -131236,13 +132116,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.746026615856 0.000000000000 -0.835136103266 - 0.000000000000 7.065780883357 0.000000000000 - -0.835136103266 0.000000000000 2.319754267502 + 4.746026616895 0.000000000000 -0.835136103478 + 0.000000000000 7.065780885218 0.000000000000 + -0.835136103478 0.000000000000 2.319754268323 Mulliken analysis of the total density -------------------------------------- @@ -131258,7 +132138,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.023428 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 @@ -131268,7 +132148,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.216281 0.000000 0.781735 2 0 2 0 -5.470699 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.497396 0.000000 4.267970 NWChem Property Module @@ -131281,7 +132161,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1054746727 A.U. DMX -0.0234277271 DMXEFC 0.0000000000 @@ -131290,12 +132170,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1054746727 A.U. - Dipole moment 2.8098575832 Debye(s) - DMX -0.0595477927 DMXEFC 0.0000000000 + Dipole moment 2.8098575833 Debye(s) + DMX -0.0595477926 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.8092265303 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8098575832 DEBYE(S) + Total dipole 2.8098575833 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -131313,8 +132193,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -131328,7 +132208,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 74.4s + Forming initial guess at 145.1s Loading old vectors from job with title : @@ -131336,7 +132216,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 74.4s + Starting SCF solution at 145.1s @@ -131351,55 +132231,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9496204968 1.19D-01 5.75D-02 69.8 - 2 -75.9508870198 9.85D-03 5.15D-03 69.8 - 3 -75.9509026291 5.04D-05 3.37D-05 69.9 - 4 -75.9509026294 3.82D-08 1.53D-08 69.9 + 1 -75.9496204968 1.19D-01 5.75D-02 142.0 + 2 -75.9508870198 9.85D-03 5.15D-03 142.0 + 3 -75.9509026291 5.04D-05 3.37D-05 142.1 + 4 -75.9509026294 3.82D-08 1.53D-08 142.2 Final RHF results ------------------ - Total SCF energy = -75.950902629377 - One-electron energy = -122.444506811140 - Two-electron energy = 37.523712833766 - Nuclear repulsion energy = 8.969891347997 + Total SCF energy = -75.950902629375 + One-electron energy = -122.444506809201 + Two-electron energy = 37.523712832911 + Nuclear repulsion energy = 8.969891346915 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5832 - 2 -1.3609 - 3 -0.6519 - 4 -0.5940 - 5 -0.5086 - 6 0.1699 - 7 0.2929 - 8 0.9169 - 9 1.1065 - 10 1.1592 - 11 1.1856 - 12 1.3623 - 13 1.4847 - 14 2.0246 - 15 2.0334 + 1 -20.5832 + 2 -1.3609 + 3 -0.6519 + 4 -0.5940 + 5 -0.5086 + 6 0.1699 + 7 0.2929 + 8 0.9169 + 9 1.1065 + 10 1.1592 + 11 1.1856 + 12 1.3623 + 13 1.4847 + 14 2.0246 + 15 2.0334 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.360858D+00 - MO Center= 5.4D-02, -2.2D-14, -9.7D-02, r^2= 4.9D-01 + MO Center= 5.4D-02, 3.3D-14, -9.7D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467353 1 O s 6 0.431580 1 O s 1 -0.206096 1 O s 18 0.168575 3 H s Vector 3 Occ=2.000000D+00 E=-6.519419D-01 - MO Center= 1.5D-02, -3.1D-14, 1.2D-01, r^2= 6.9D-01 + MO Center= 1.5D-02, 1.4D-14, 1.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.439560 1 O pz 6 0.361958 1 O s @@ -131408,7 +132288,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.175906 1 O px 19 -0.151441 3 H s Vector 4 Occ=2.000000D+00 E=-5.939998D-01 - MO Center= -1.3D-01, -6.7D-14, -1.0D-01, r^2= 8.7D-01 + MO Center= -1.3D-01, 2.6D-15, -1.0D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.436965 1 O px 7 0.297866 1 O px @@ -131417,13 +132297,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.160583 1 O s Vector 5 Occ=2.000000D+00 E=-5.085766D-01 - MO Center= 1.4D-02, 2.1D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 1.4D-02, -8.3D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645726 1 O py 8 0.504609 1 O py Vector 6 Occ=0.000000D+00 E= 1.698500D-01 - MO Center= -3.8D-01, 8.9D-14, -8.3D-01, r^2= 1.9D+00 + MO Center= -3.8D-01, -1.5D-14, -8.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.085172 2 H s 6 -1.050990 1 O s @@ -131432,7 +132312,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.155271 1 O px Vector 7 Occ=0.000000D+00 E= 2.928524D-01 - MO Center= 4.2D-01, -1.6D-14, -7.7D-01, r^2= 2.2D+00 + MO Center= 4.2D-01, -2.4D-14, -7.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.897000 3 H s 17 -1.058763 2 H s @@ -131440,7 +132320,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.306895 1 O px 9 0.246182 1 O pz Vector 8 Occ=0.000000D+00 E= 9.169230D-01 - MO Center= -5.2D-01, -3.4D-15, -5.2D-01, r^2= 1.4D+00 + MO Center= -5.2D-01, 6.4D-15, -5.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.163715 2 H s 16 -1.035187 2 H s @@ -131450,23 +132330,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.199295 1 O pz 2 0.195968 1 O s Vector 9 Occ=0.000000D+00 E= 1.106525D+00 - MO Center= -1.4D-01, -4.3D-13, 5.1D-01, r^2= 1.4D+00 + MO Center= -1.4D-01, 1.1D-13, 5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.133149 1 O s 2 -1.126031 1 O s 9 0.570591 1 O pz 5 -0.435973 1 O pz - 13 -0.421674 1 O dyy 18 0.380568 3 H s - 19 -0.380404 3 H s 10 -0.378807 1 O dxx + 13 -0.421674 1 O dyy 10 -0.378807 1 O dxx + 18 0.380568 3 H s 19 -0.380404 3 H s 17 -0.364422 2 H s 15 -0.360219 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.159206D+00 - MO Center= 1.1D-02, -3.4D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, 2.3D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039157 1 O py 4 -0.958647 1 O py Vector 11 Occ=0.000000D+00 E= 1.185640D+00 - MO Center= 2.4D-01, 5.8D-13, -1.7D-01, r^2= 1.0D+00 + MO Center= 2.4D-01, -2.6D-13, -1.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.903758 3 H s 5 0.696931 1 O pz @@ -131476,7 +132356,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.164906 1 O dxz 15 0.155287 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.362322D+00 - MO Center= 1.9D-01, -1.3D-14, -3.1D-02, r^2= 1.3D+00 + MO Center= 1.9D-01, 6.2D-15, -3.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.265648 1 O px 19 -1.193782 3 H s @@ -131486,7 +132366,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.150358 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.484670D+00 - MO Center= 1.9D-02, 3.8D-14, -1.4D-01, r^2= 1.3D+00 + MO Center= 1.9D-02, -1.7D-14, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.943194 1 O s 9 -1.468752 1 O pz @@ -131496,7 +132376,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.358932 1 O dxx 17 -0.222523 2 H s Vector 14 Occ=0.000000D+00 E= 2.024613D+00 - MO Center= 9.0D-03, 2.2D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 9.0D-03, -6.5D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.008034 1 O dxx 15 -0.559873 1 O dzz @@ -131504,7 +132384,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.158502 1 O s Vector 15 Occ=0.000000D+00 E= 2.033404D+00 - MO Center= 4.0D-03, -5.3D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 4.0D-03, 2.3D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.665594 1 O dyz 11 -0.469307 1 O dxy @@ -131512,13 +132392,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.276788955057 0.000000000000 -0.821404788510 - 0.000000000000 6.844058740969 0.000000000000 - -0.821404788510 0.000000000000 2.567269785912 + 4.276788956074 0.000000000000 -0.821404788709 + 0.000000000000 6.844058742620 0.000000000000 + -0.821404788709 0.000000000000 2.567269786546 Mulliken analysis of the total density -------------------------------------- @@ -131534,17 +132414,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.027954 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.076555 0.000000 -0.401632 2 2 0 0 -4.198087 0.000000 2.543693 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.216740 0.000000 0.769682 2 0 2 0 -5.444904 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.646134 0.000000 3.842156 NWChem Property Module @@ -131557,7 +132437,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0769173796 A.U. DMX -0.0279539284 DMXEFC 0.0000000000 @@ -131567,7 +132447,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 1.0769173796 A.U. Dipole moment 2.7372716356 Debye(s) - DMX -0.0710523358 DMXEFC 0.0000000000 + DMX -0.0710523357 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.7363493148 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -131589,8 +132469,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -131604,7 +132484,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 74.6s + Forming initial guess at 145.4s Loading old vectors from job with title : @@ -131612,7 +132492,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 74.6s + Starting SCF solution at 145.4s @@ -131627,55 +132507,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9596993905 1.11D-01 6.02D-02 70.0 - 2 -75.9607413983 7.85D-03 3.35D-03 70.0 - 3 -75.9607504644 4.19D-05 2.31D-05 70.0 - 4 -75.9607504647 3.19D-08 1.12D-08 70.1 + 1 -75.9596993905 1.11D-01 6.02D-02 142.3 + 2 -75.9607413983 7.85D-03 3.35D-03 142.3 + 3 -75.9607504645 4.19D-05 2.31D-05 142.4 + 4 -75.9607504647 3.19D-08 1.12D-08 142.5 Final RHF results ------------------ - Total SCF energy = -75.960750464650 - One-electron energy = -122.713814475422 - Two-electron energy = 37.650214354385 - Nuclear repulsion energy = 9.102849656387 + Total SCF energy = -75.960750464661 + One-electron energy = -122.713814474116 + Two-electron energy = 37.650214353820 + Nuclear repulsion energy = 9.102849655635 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5779 - 2 -1.3643 - 3 -0.6569 - 4 -0.5999 - 5 -0.5077 - 6 0.1779 - 7 0.2979 - 8 0.9207 - 9 1.1125 - 10 1.1605 - 11 1.2129 - 12 1.3807 - 13 1.5002 - 14 2.0064 - 15 2.0346 + 1 -20.5779 + 2 -1.3643 + 3 -0.6569 + 4 -0.5999 + 5 -0.5077 + 6 0.1779 + 7 0.2979 + 8 0.9207 + 9 1.1125 + 10 1.1605 + 11 1.2129 + 12 1.3807 + 13 1.5002 + 14 2.0064 + 15 2.0346 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.364345D+00 - MO Center= 6.2D-02, -2.5D-14, -9.4D-02, r^2= 4.8D-01 + MO Center= 6.2D-02, 3.3D-14, -9.4D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468674 1 O s 6 0.426735 1 O s 1 -0.206508 1 O s 18 0.171748 3 H s Vector 3 Occ=2.000000D+00 E=-6.568504D-01 - MO Center= -4.1D-03, -1.9D-14, 7.0D-02, r^2= 7.0D-01 + MO Center= -4.1D-03, 1.6D-14, 7.0D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.392841 1 O px 5 -0.367887 1 O pz @@ -131683,22 +132563,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.237961 1 O px 9 -0.216866 1 O pz Vector 4 Occ=2.000000D+00 E=-5.999098D-01 - MO Center= -1.2D-01, -7.8D-14, -3.8D-02, r^2= 8.7D-01 + MO Center= -1.2D-01, -1.3D-15, -3.8D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.362837 1 O pz 3 0.343156 1 O px 9 0.268057 1 O pz 16 -0.262015 2 H s - 7 0.236503 1 O px 6 0.235508 1 O s + 6 0.235508 1 O s 7 0.236503 1 O px 17 -0.213701 2 H s Vector 5 Occ=2.000000D+00 E=-5.077320D-01 - MO Center= 1.5D-02, 2.2D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= 1.5D-02, -8.3D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644789 1 O py 8 0.505622 1 O py Vector 6 Occ=0.000000D+00 E= 1.779290D-01 - MO Center= -4.0D-01, 9.0D-14, -8.1D-01, r^2= 2.0D+00 + MO Center= -4.0D-01, -1.5D-14, -8.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.111724 1 O s 17 -1.109814 2 H s @@ -131707,7 +132587,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.152892 1 O px Vector 7 Occ=0.000000D+00 E= 2.979085D-01 - MO Center= 4.4D-01, -2.0D-14, -7.5D-01, r^2= 2.2D+00 + MO Center= 4.4D-01, -2.5D-14, -7.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.889127 3 H s 17 -1.035656 2 H s @@ -131715,7 +132595,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.307554 1 O px 9 0.228953 1 O pz Vector 8 Occ=0.000000D+00 E= 9.206886D-01 - MO Center= -5.0D-01, -3.3D-15, -4.4D-01, r^2= 1.5D+00 + MO Center= -5.0D-01, 5.9D-15, -4.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.087880 2 H s 16 -1.018698 2 H s @@ -131725,7 +132605,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.188638 1 O pz 2 0.178754 1 O s Vector 9 Occ=0.000000D+00 E= 1.112499D+00 - MO Center= -1.4D-01, -5.2D-13, 5.5D-01, r^2= 1.3D+00 + MO Center= -1.4D-01, 1.4D-13, 5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.065153 1 O s 2 -1.088108 1 O s @@ -131735,13 +132615,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.323186 3 H s 19 -0.311517 3 H s Vector 10 Occ=0.000000D+00 E= 1.160529D+00 - MO Center= 1.1D-02, 2.0D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, -2.4D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038714 1 O py 4 -0.959262 1 O py Vector 11 Occ=0.000000D+00 E= 1.212865D+00 - MO Center= 1.6D-01, 1.2D-13, -1.5D-01, r^2= 1.1D+00 + MO Center= 1.6D-01, -4.3D-14, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.857019 3 H s 7 -0.731681 1 O px @@ -131751,7 +132631,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.210157 1 O s 12 -0.161646 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.380724D+00 - MO Center= 2.7D-01, -1.7D-14, -9.0D-02, r^2= 1.2D+00 + MO Center= 2.7D-01, 9.1D-15, -9.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.274036 3 H s 7 -1.228961 1 O px @@ -131761,7 +132641,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.194238 1 O dyy 9 0.168632 1 O pz Vector 13 Occ=0.000000D+00 E= 1.500178D+00 - MO Center= -1.7D-03, 3.7D-14, -1.7D-01, r^2= 1.3D+00 + MO Center= -1.7D-03, -1.4D-14, -1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.049660 1 O s 9 -1.434050 1 O pz @@ -131771,14 +132651,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.420329 1 O dxx 17 -0.281367 2 H s Vector 14 Occ=0.000000D+00 E= 2.006395D+00 - MO Center= 9.3D-03, 1.5D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 9.3D-03, -5.8D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.981469 1 O dxx 15 -0.674816 1 O dzz 13 -0.261966 1 O dyy 12 -0.167456 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.034563D+00 - MO Center= 1.3D-03, -4.3D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.3D-03, 2.1D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.597516 1 O dyz 11 -0.665436 1 O dxy @@ -131786,13 +132666,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.832156429704 0.000000000000 -0.807673473891 - 0.000000000000 6.659835459812 0.000000000000 - -0.807673473891 0.000000000000 2.827679030109 + 3.832156429956 0.000000000000 -0.807673474054 + 0.000000000000 6.659835460944 0.000000000000 + -0.807673474054 0.000000000000 2.827679030989 Mulliken analysis of the total density -------------------------------------- @@ -131808,17 +132688,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.034414 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.043252 0.000000 -0.328608 2 2 0 0 -3.990049 0.000000 2.802080 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.219569 0.000000 0.757628 2 0 2 0 -5.419836 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.795579 0.000000 3.439402 NWChem Property Module @@ -131831,7 +132711,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0438199015 A.U. DMX -0.0344140566 DMXEFC 0.0000000000 @@ -131840,12 +132720,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0438199015 A.U. - Dipole moment 2.6531456017 Debye(s) + Dipole moment 2.6531456016 Debye(s) DMX -0.0874724681 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.6517032547 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6531456017 DEBYE(S) + Total dipole 2.6531456016 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -131863,8 +132743,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -131878,7 +132758,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 74.7s + Forming initial guess at 145.7s Loading old vectors from job with title : @@ -131886,7 +132766,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 74.7s + Starting SCF solution at 145.7s @@ -131901,55 +132781,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9671702658 1.03D-01 5.65D-02 70.1 - 2 -75.9680319705 6.39D-03 2.70D-03 70.1 - 3 -75.9680374243 3.66D-05 1.57D-05 70.2 - 4 -75.9680374244 2.91D-08 1.17D-08 70.2 + 1 -75.9671702658 1.03D-01 5.65D-02 142.6 + 2 -75.9680319705 6.39D-03 2.70D-03 142.6 + 3 -75.9680374243 3.66D-05 1.57D-05 142.7 + 4 -75.9680374244 2.91D-08 1.17D-08 142.8 Final RHF results ------------------ - Total SCF energy = -75.968037424412 - One-electron energy = -122.948601807636 - Two-electron energy = 37.761943631739 - Nuclear repulsion energy = 9.218620751484 + Total SCF energy = -75.968037424418 + One-electron energy = -122.948601806527 + Two-electron energy = 37.761943631258 + Nuclear repulsion energy = 9.218620750852 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5727 - 2 -1.3665 - 3 -0.6679 - 4 -0.5987 - 5 -0.5066 - 6 0.1851 - 7 0.3022 - 8 0.9287 - 9 1.1174 - 10 1.1619 - 11 1.2306 - 12 1.3989 - 13 1.5055 - 14 1.9926 - 15 2.0355 + 1 -20.5727 + 2 -1.3665 + 3 -0.6679 + 4 -0.5987 + 5 -0.5066 + 6 0.1851 + 7 0.3022 + 8 0.9287 + 9 1.1174 + 10 1.1619 + 11 1.2306 + 12 1.3989 + 13 1.5055 + 14 1.9926 + 15 2.0355 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.366476D+00 - MO Center= 7.0D-02, -2.8D-14, -8.9D-02, r^2= 4.8D-01 + MO Center= 7.0D-02, 3.4D-14, -8.9D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470149 1 O s 6 0.422566 1 O s 1 -0.207016 1 O s 18 0.174760 3 H s Vector 3 Occ=2.000000D+00 E=-6.679494D-01 - MO Center= -3.6D-02, -1.4D-14, 8.6D-03, r^2= 7.2D-01 + MO Center= -3.6D-02, 1.7D-14, 8.6D-03, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.455374 1 O px 5 -0.281532 1 O pz @@ -131957,7 +132837,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.249926 1 O s 9 -0.155882 1 O pz Vector 4 Occ=2.000000D+00 E=-5.986590D-01 - MO Center= -9.4D-02, -8.2D-14, 3.8D-02, r^2= 8.3D-01 + MO Center= -9.4D-02, -3.8D-15, 3.8D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.446583 1 O pz 9 0.322311 1 O pz @@ -131966,13 +132846,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.173847 1 O px 2 0.164203 1 O s Vector 5 Occ=2.000000D+00 E=-5.066135D-01 - MO Center= 1.5D-02, 2.3D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= 1.5D-02, -8.3D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643907 1 O py 8 0.506591 1 O py Vector 6 Occ=0.000000D+00 E= 1.850592D-01 - MO Center= -4.2D-01, 9.1D-14, -7.8D-01, r^2= 2.1D+00 + MO Center= -4.2D-01, -1.4D-14, -7.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.167438 1 O s 17 -1.133512 2 H s @@ -131980,7 +132860,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.244535 1 O pz 7 -0.231820 1 O px Vector 7 Occ=0.000000D+00 E= 3.021550D-01 - MO Center= 4.6D-01, -2.4D-14, -7.3D-01, r^2= 2.2D+00 + MO Center= 4.6D-01, -2.6D-14, -7.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.883312 3 H s 17 -1.016853 2 H s @@ -131988,17 +132868,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.306568 1 O px 9 0.210864 1 O pz Vector 8 Occ=0.000000D+00 E= 9.287223D-01 - MO Center= -5.0D-01, -4.3D-15, -3.7D-01, r^2= 1.5D+00 + MO Center= -5.0D-01, 6.5D-15, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.020271 2 H s 16 -1.016096 2 H s + 16 -1.016096 2 H s 17 1.020271 2 H s 18 0.525001 3 H s 6 -0.515683 1 O s 7 -0.368690 1 O px 19 -0.297693 3 H s 12 -0.264789 1 O dxz 9 0.262408 1 O pz 5 -0.185875 1 O pz 2 0.169204 1 O s Vector 9 Occ=0.000000D+00 E= 1.117410D+00 - MO Center= -1.5D-01, -5.4D-13, 5.5D-01, r^2= 1.3D+00 + MO Center= -1.5D-01, 1.5D-13, 5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.969128 1 O s 2 -1.043602 1 O s @@ -132008,13 +132888,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.311752 3 H s 19 -0.264188 3 H s Vector 10 Occ=0.000000D+00 E= 1.161936D+00 - MO Center= 1.1D-02, 3.0D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.1D-02, -6.7D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038299 1 O py 4 -0.959837 1 O py Vector 11 Occ=0.000000D+00 E= 1.230562D+00 - MO Center= 1.0D-01, 3.8D-14, -1.2D-01, r^2= 1.2D+00 + MO Center= 1.0D-01, -1.1D-15, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.852719 1 O px 18 -0.824377 3 H s @@ -132024,7 +132904,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.179261 1 O s 13 0.169066 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.398859D+00 - MO Center= 3.4D-01, -1.8D-14, -1.3D-01, r^2= 1.2D+00 + MO Center= 3.4D-01, 1.1D-14, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.331653 3 H s 7 -1.191926 1 O px @@ -132034,7 +132914,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.239308 1 O pz 13 0.231188 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.505452D+00 - MO Center= -1.6D-02, 4.0D-14, -2.1D-01, r^2= 1.3D+00 + MO Center= -1.6D-02, -1.7D-14, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.150759 1 O s 9 -1.384688 1 O pz @@ -132044,13 +132924,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.431677 1 O pz 17 -0.339314 2 H s Vector 14 Occ=0.000000D+00 E= 1.992621D+00 - MO Center= 9.4D-03, 7.8D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 9.4D-03, -3.2D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.923826 1 O dxx 15 -0.789983 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.035473D+00 - MO Center= -1.7D-03, -3.0D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.7D-03, 1.7D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.447810 1 O dyz 11 -0.948437 1 O dxy @@ -132058,13 +132938,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.412129039795 0.000000000000 -0.793942159408 - 0.000000000000 6.513111039888 0.000000000000 - -0.793942159408 0.000000000000 3.100982000093 + 3.412129040060 0.000000000000 -0.793942159558 + 0.000000000000 6.513111040822 0.000000000000 + -0.793942159558 0.000000000000 3.100982000761 Mulliken analysis of the total density -------------------------------------- @@ -132080,17 +132960,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.042394 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.006654 0.000000 -0.255584 2 2 0 0 -3.777701 0.000000 3.073261 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.224083 0.000000 0.745575 2 0 2 0 -5.396957 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.944052 0.000000 3.059707 NWChem Property Module @@ -132103,10 +132983,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0075460006 A.U. - DMX -0.0423939401 DMXEFC 0.0000000000 + DMX -0.0423939400 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.0066537127 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. @@ -132135,8 +133015,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -132150,7 +133030,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 74.9s + Forming initial guess at 146.0s Loading old vectors from job with title : @@ -132158,7 +133038,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 74.9s + Starting SCF solution at 146.0s @@ -132173,55 +133053,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9721176405 9.64D-02 4.84D-02 70.2 - 2 -75.9728380121 5.53D-03 2.45D-03 70.3 - 3 -75.9728416956 9.45D-06 4.97D-06 70.3 - 4 -75.9728416956 2.70D-08 8.91D-09 70.4 + 1 -75.9721176405 9.64D-02 4.84D-02 142.8 + 2 -75.9728380121 5.53D-03 2.45D-03 142.9 + 3 -75.9728416956 9.45D-06 4.97D-06 143.0 + 4 -75.9728416956 2.70D-08 8.91D-09 143.1 Final RHF results ------------------ - Total SCF energy = -75.972841695572 - One-electron energy = -123.143035324642 - Two-electron energy = 37.856676388913 - Nuclear repulsion energy = 9.313517240158 + Total SCF energy = -75.972841695573 + One-electron energy = -123.143035323787 + Two-electron energy = 37.856676388540 + Nuclear repulsion energy = 9.313517239674 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5676 - 2 -1.3672 - 3 -0.6824 - 4 -0.5924 - 5 -0.5052 - 6 0.1910 - 7 0.3055 - 8 0.9411 - 9 1.1216 - 10 1.1634 - 11 1.2396 - 12 1.4152 - 13 1.4963 - 14 1.9881 - 15 2.0349 + 1 -20.5676 + 2 -1.3672 + 3 -0.6824 + 4 -0.5924 + 5 -0.5052 + 6 0.1910 + 7 0.3055 + 8 0.9411 + 9 1.1216 + 10 1.1634 + 11 1.2396 + 12 1.4152 + 13 1.4963 + 14 1.9881 + 15 2.0349 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.367162D+00 - MO Center= 7.7D-02, -1.1D-14, -8.3D-02, r^2= 4.8D-01 + MO Center= 7.7D-02, 3.5D-14, -8.3D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471619 1 O s 6 0.419512 1 O s 1 -0.207603 1 O s 18 0.177353 3 H s Vector 3 Occ=2.000000D+00 E=-6.824002D-01 - MO Center= -6.2D-02, -1.7D-14, -3.1D-02, r^2= 7.3D-01 + MO Center= -6.2D-02, 1.7D-14, -3.1D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.482956 1 O px 7 0.289598 1 O px @@ -132229,7 +133109,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.208893 1 O s 16 -0.156665 2 H s Vector 4 Occ=2.000000D+00 E=-5.924458D-01 - MO Center= -7.3D-02, -1.6D-14, 9.1D-02, r^2= 7.9D-01 + MO Center= -7.3D-02, -5.4D-15, 9.1D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.492832 1 O pz 9 0.353952 1 O pz @@ -132238,13 +133118,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.161400 2 H s Vector 5 Occ=2.000000D+00 E=-5.051905D-01 - MO Center= 1.5D-02, 5.0D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 1.5D-02, -8.3D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643054 1 O py 8 0.507545 1 O py Vector 6 Occ=0.000000D+00 E= 1.910485D-01 - MO Center= -4.4D-01, 9.2D-14, -7.4D-01, r^2= 2.1D+00 + MO Center= -4.4D-01, -1.4D-14, -7.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.216281 1 O s 17 -1.156051 2 H s @@ -132252,7 +133132,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.233657 1 O pz 7 -0.230831 1 O px Vector 7 Occ=0.000000D+00 E= 3.054724D-01 - MO Center= 4.8D-01, -2.3D-14, -7.0D-01, r^2= 2.3D+00 + MO Center= 4.8D-01, -2.7D-14, -7.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.878658 3 H s 17 -0.999685 2 H s @@ -132260,7 +133140,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.304243 1 O px 9 0.192565 1 O pz Vector 8 Occ=0.000000D+00 E= 9.410633D-01 - MO Center= -5.2D-01, -6.3D-15, -3.2D-01, r^2= 1.4D+00 + MO Center= -5.2D-01, 8.0D-15, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.026710 2 H s 17 -0.964105 2 H s @@ -132270,7 +133150,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.188560 1 O pz 2 -0.166371 1 O s Vector 9 Occ=0.000000D+00 E= 1.121586D+00 - MO Center= -1.6D-01, -1.3D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= -1.6D-01, 1.3D-13, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.852161 1 O s 2 -0.994940 1 O s @@ -132280,13 +133160,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.317518 1 O dxx 7 -0.273477 1 O px Vector 10 Occ=0.000000D+00 E= 1.163431D+00 - MO Center= 1.0D-02, 7.2D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.0D-02, -5.5D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037894 1 O py 4 -0.960393 1 O py Vector 11 Occ=0.000000D+00 E= 1.239559D+00 - MO Center= 8.5D-02, 9.2D-15, -7.2D-02, r^2= 1.2D+00 + MO Center= 8.5D-02, 6.1D-15, -7.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.944631 1 O px 18 -0.823284 3 H s @@ -132296,7 +133176,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.161592 1 O dyy 12 0.158658 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.415182D+00 - MO Center= 3.9D-01, -2.1D-14, -1.6D-01, r^2= 1.1D+00 + MO Center= 3.9D-01, 1.2D-14, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.354322 3 H s 6 -1.233795 1 O s @@ -132306,7 +133186,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.257196 1 O pz 13 0.254666 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.496260D+00 - MO Center= -2.0D-02, 1.0D-14, -2.7D-01, r^2= 1.3D+00 + MO Center= -2.0D-02, -2.9D-14, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.274578 1 O s 9 -1.326234 1 O pz @@ -132316,13 +133196,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.411876 1 O pz 17 -0.400707 2 H s Vector 14 Occ=0.000000D+00 E= 1.988114D+00 - MO Center= 8.7D-03, -3.3D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= 8.7D-03, 2.5D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.888841 1 O dzz 10 -0.836280 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.034869D+00 - MO Center= -3.2D-03, -9.7D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -3.2D-03, 8.4D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.271278 1 O dxy 14 -1.175071 1 O dyz @@ -132330,13 +133210,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.016706785332 0.000000000000 -0.780210845061 - 0.000000000000 6.403885481197 0.000000000000 - -0.780210845061 0.000000000000 3.387178695865 + 3.016706785607 0.000000000000 -0.780210845198 + 0.000000000000 6.403885481905 0.000000000000 + -0.780210845198 0.000000000000 3.387178696297 Mulliken analysis of the total density -------------------------------------- @@ -132352,17 +133232,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.051563 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.967636 0.000000 -0.182560 2 2 0 0 -3.563432 0.000000 3.357236 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.229812 0.000000 0.733522 2 0 2 0 -5.377454 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.090456 0.000000 2.703071 NWChem Property Module @@ -132375,7 +133255,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9690085890 A.U. DMX -0.0515625319 DMXEFC 0.0000000000 @@ -132407,8 +133287,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -132422,7 +133302,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 75.0s + Forming initial guess at 146.3s Loading old vectors from job with title : @@ -132430,7 +133310,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 75.0s + Starting SCF solution at 146.3s @@ -132445,55 +133325,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9747658952 9.11D-02 4.02D-02 70.4 - 2 -75.9753803214 5.20D-03 2.19D-03 70.4 - 3 -75.9753832489 2.62D-05 1.05D-05 70.5 - 4 -75.9753832490 2.04D-08 1.02D-08 70.5 + 1 -75.9747658952 9.11D-02 4.02D-02 143.1 + 2 -75.9753803214 5.20D-03 2.19D-03 143.2 + 3 -75.9753832489 2.62D-05 1.05D-05 143.3 + 4 -75.9753832490 2.04D-08 1.02D-08 143.4 Final RHF results ------------------ - Total SCF energy = -75.975383248960 - One-electron energy = -123.292161420258 - Two-electron energy = 37.932568326376 - Nuclear repulsion energy = 9.384209844922 + Total SCF energy = -75.975383248956 + One-electron energy = -123.292161419706 + Two-electron energy = 37.932568326132 + Nuclear repulsion energy = 9.384209844618 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5628 - 2 -1.3663 - 3 -0.6975 - 4 -0.5834 - 5 -0.5034 - 6 0.1957 - 7 0.3078 - 8 0.9571 - 9 1.1249 - 10 1.1650 - 11 1.2410 - 12 1.4281 - 13 1.4747 - 14 1.9946 - 15 2.0321 + 1 -20.5628 + 2 -1.3663 + 3 -0.6975 + 4 -0.5834 + 5 -0.5034 + 6 0.1957 + 7 0.3078 + 8 0.9571 + 9 1.1249 + 10 1.1650 + 11 1.2410 + 12 1.4281 + 13 1.4747 + 14 1.9946 + 15 2.0321 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.366324D+00 - MO Center= 8.5D-02, -1.4D-14, -7.6D-02, r^2= 4.8D-01 + MO Center= 8.5D-02, 3.5D-14, -7.6D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472967 1 O s 6 0.417914 1 O s 1 -0.208244 1 O s 18 0.179288 3 H s Vector 3 Occ=2.000000D+00 E=-6.975012D-01 - MO Center= -8.1D-02, -1.9D-14, -5.2D-02, r^2= 7.3D-01 + MO Center= -8.1D-02, 1.7D-14, -5.2D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494452 1 O px 7 0.292663 1 O px @@ -132501,7 +133381,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.179322 2 H s 5 -0.170018 1 O pz Vector 4 Occ=2.000000D+00 E=-5.834087D-01 - MO Center= -6.0D-02, -1.1D-14, 1.2D-01, r^2= 7.6D-01 + MO Center= -6.0D-02, -6.9D-15, 1.2D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.519771 1 O pz 9 0.374863 1 O pz @@ -132509,13 +133389,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.166817 1 O s Vector 5 Occ=2.000000D+00 E=-5.034314D-01 - MO Center= 1.6D-02, 5.4D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 1.6D-02, -8.4D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642200 1 O py 8 0.508514 1 O py Vector 6 Occ=0.000000D+00 E= 1.957408D-01 - MO Center= -4.6D-01, 9.2D-14, -7.0D-01, r^2= 2.2D+00 + MO Center= -4.6D-01, -1.4D-14, -7.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.256604 1 O s 17 -1.177022 2 H s @@ -132523,7 +133403,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.230240 1 O px 5 -0.223982 1 O pz Vector 7 Occ=0.000000D+00 E= 3.078424D-01 - MO Center= 5.1D-01, -2.5D-14, -6.7D-01, r^2= 2.4D+00 + MO Center= 5.1D-01, -2.8D-14, -6.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.874629 3 H s 17 -0.982098 2 H s @@ -132531,7 +133411,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.300899 1 O px 9 0.174632 1 O pz Vector 8 Occ=0.000000D+00 E= 9.570586D-01 - MO Center= -5.4D-01, -9.0D-15, -2.8D-01, r^2= 1.4D+00 + MO Center= -5.4D-01, 1.1D-14, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.051608 2 H s 17 -0.924622 2 H s @@ -132541,7 +133421,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.170895 1 O s 19 0.158915 3 H s Vector 9 Occ=0.000000D+00 E= 1.124948D+00 - MO Center= -1.8D-01, -1.1D-13, 5.1D-01, r^2= 1.3D+00 + MO Center= -1.8D-01, 1.1D-13, 5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.704845 1 O s 2 -0.938656 1 O s @@ -132551,13 +133431,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.330520 1 O px 10 -0.287798 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165027D+00 - MO Center= 1.0D-02, 4.3D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.0D-02, -7.7D-15, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037481 1 O py 4 -0.960950 1 O py Vector 11 Occ=0.000000D+00 E= 1.240963D+00 - MO Center= 1.1D-01, 9.0D-15, -1.9D-02, r^2= 1.2D+00 + MO Center= 1.1D-01, -1.4D-15, -1.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.006244 1 O px 18 -0.854982 3 H s @@ -132566,7 +133446,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.171853 1 O pz 12 0.167331 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.428124D+00 - MO Center= 3.9D-01, -2.6D-14, -1.4D-01, r^2= 1.1D+00 + MO Center= 3.9D-01, 1.7D-14, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.295437 3 H s 7 -1.167821 1 O px @@ -132576,7 +133456,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.251650 1 O dyy 12 0.180395 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.474740D+00 - MO Center= 4.6D-03, 3.4D-14, -3.3D-01, r^2= 1.3D+00 + MO Center= 4.6D-03, -5.5D-14, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.480599 1 O s 2 -1.310074 1 O s @@ -132586,14 +133466,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.436498 1 O pz 15 -0.432279 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.994550D+00 - MO Center= 7.5D-03, -1.2D-14, 1.7D-01, r^2= 6.2D-01 + MO Center= 7.5D-03, 9.7D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.958905 1 O dzz 10 -0.731581 1 O dxx 13 -0.185822 1 O dyy 6 -0.166069 1 O s Vector 15 Occ=0.000000D+00 E= 2.032094D+00 - MO Center= -1.9D-03, 1.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.9D-03, 8.6D-16, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.502249 1 O dxy 14 -0.860998 1 O dyz @@ -132601,13 +133481,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.645889666314 0.000000000000 -0.766479530851 - 0.000000000000 6.332158783737 0.000000000000 - -0.766479530851 0.000000000000 3.686269117423 + 2.645889666596 0.000000000000 -0.766479530975 + 0.000000000000 6.332158784193 0.000000000000 + -0.766479530975 0.000000000000 3.686269117597 Mulliken analysis of the total density -------------------------------------- @@ -132623,17 +133503,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.061696 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.926693 0.000000 -0.109536 2 2 0 0 -3.348549 0.000000 3.654004 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.236482 0.000000 0.721468 2 0 2 0 -5.362241 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.234100 0.000000 2.369494 NWChem Property Module @@ -132646,12 +133526,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9287441114 A.U. DMX -0.0616956318 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9266926531 DMZEFC 0.0000000000 + DMZ -0.9266926532 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9287441114 A.U. @@ -132678,8 +133558,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -132693,7 +133573,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 75.2s + Forming initial guess at 146.6s Loading old vectors from job with title : @@ -132701,7 +133581,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 75.2s + Starting SCF solution at 146.6s @@ -132716,55 +133596,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9754229358 8.77D-02 3.49D-02 70.5 - 2 -75.9759643748 5.07D-03 2.05D-03 70.6 - 3 -75.9759670115 2.25D-05 7.92D-06 70.6 - 4 -75.9759670116 1.63D-08 8.52D-09 70.6 + 1 -75.9754229358 8.77D-02 3.49D-02 143.4 + 2 -75.9759643748 5.07D-03 2.05D-03 143.5 + 3 -75.9759670115 2.25D-05 7.92D-06 143.6 + 4 -75.9759670116 1.63D-08 8.52D-09 143.7 Final RHF results ------------------ - Total SCF energy = -75.975967011561 - One-electron energy = -123.392200294802 - Two-electron energy = 37.988288473166 - Nuclear repulsion energy = 9.427944810074 + Total SCF energy = -75.975967011555 + One-electron energy = -123.392200294607 + Two-electron energy = 37.988288473072 + Nuclear repulsion energy = 9.427944809980 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5583 - 2 -1.3639 - 3 -0.7117 - 4 -0.5727 - 5 -0.5013 - 6 0.1990 - 7 0.3093 - 8 0.9750 - 9 1.1272 - 10 1.1667 - 11 1.2362 - 12 1.4317 - 13 1.4536 - 14 2.0094 - 15 2.0280 + 1 -20.5583 + 2 -1.3639 + 3 -0.7117 + 4 -0.5727 + 5 -0.5013 + 6 0.1990 + 7 0.3093 + 8 0.9750 + 9 1.1272 + 10 1.1667 + 11 1.2362 + 12 1.4317 + 13 1.4536 + 14 2.0094 + 15 2.0280 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.363903D+00 - MO Center= 9.2D-02, -1.6D-14, -6.8D-02, r^2= 4.8D-01 + MO Center= 9.2D-02, 3.6D-14, -6.8D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474120 1 O s 6 0.417938 1 O s 1 -0.208911 1 O s 18 0.180372 3 H s Vector 3 Occ=2.000000D+00 E=-7.116634D-01 - MO Center= -9.4D-02, -2.1D-14, -6.2D-02, r^2= 7.4D-01 + MO Center= -9.4D-02, 1.6D-14, -6.2D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499362 1 O px 7 0.291663 1 O px @@ -132772,7 +133652,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.166315 1 O s Vector 4 Occ=2.000000D+00 E=-5.726636D-01 - MO Center= -5.2D-02, -7.7D-15, 1.4D-01, r^2= 7.4D-01 + MO Center= -5.2D-02, -8.6D-15, 1.4D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537782 1 O pz 9 0.391400 1 O pz @@ -132780,13 +133660,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.160953 1 O s Vector 5 Occ=2.000000D+00 E=-5.013001D-01 - MO Center= 1.6D-02, 5.8D-14, 9.6D-02, r^2= 6.0D-01 + MO Center= 1.6D-02, -8.5D-14, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641314 1 O py 8 0.509528 1 O py Vector 6 Occ=0.000000D+00 E= 1.989942D-01 - MO Center= -4.9D-01, 9.1D-14, -6.5D-01, r^2= 2.3D+00 + MO Center= -4.9D-01, -1.4D-14, -6.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.287200 1 O s 17 -1.195761 2 H s @@ -132794,7 +133674,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.230542 1 O px 5 -0.215269 1 O pz Vector 7 Occ=0.000000D+00 E= 3.093283D-01 - MO Center= 5.4D-01, -2.7D-14, -6.4D-01, r^2= 2.4D+00 + MO Center= 5.4D-01, -2.9D-14, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.870804 3 H s 17 -0.962805 2 H s @@ -132802,7 +133682,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.296872 1 O px 9 0.157444 1 O pz Vector 8 Occ=0.000000D+00 E= 9.749699D-01 - MO Center= -5.9D-01, -1.4D-14, -2.6D-01, r^2= 1.3D+00 + MO Center= -5.9D-01, 1.8D-14, -2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.092739 2 H s 17 -0.909478 2 H s @@ -132812,7 +133692,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.178562 1 O pz Vector 9 Occ=0.000000D+00 E= 1.127246D+00 - MO Center= -2.0D-01, -8.7D-14, 4.7D-01, r^2= 1.3D+00 + MO Center= -2.0D-01, 6.6D-14, 4.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.505978 1 O s 2 -0.866099 1 O s @@ -132822,13 +133702,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.319189 1 O dzz 16 0.265140 2 H s Vector 10 Occ=0.000000D+00 E= 1.166748D+00 - MO Center= 1.0D-02, -9.3D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.0D-02, 8.1D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037043 1 O py 4 -0.961530 1 O py Vector 11 Occ=0.000000D+00 E= 1.236243D+00 - MO Center= 1.9D-01, 2.1D-14, 4.9D-02, r^2= 1.1D+00 + MO Center= 1.9D-01, -3.3D-14, 4.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.035040 1 O px 18 -0.906684 3 H s @@ -132838,7 +133718,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.166014 1 O dxx 19 -0.153583 3 H s Vector 12 Occ=0.000000D+00 E= 1.431656D+00 - MO Center= 9.1D-02, -4.0D-14, -9.4D-02, r^2= 1.1D+00 + MO Center= 9.1D-02, 1.5D-14, -9.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.071206 1 O px 3 -0.909206 1 O px @@ -132848,24 +133728,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.260321 2 H s 2 0.173501 1 O s Vector 13 Occ=0.000000D+00 E= 1.453568D+00 - MO Center= 3.0D-01, 6.8D-14, -3.9D-01, r^2= 1.4D+00 + MO Center= 3.0D-01, -7.9D-14, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.657967 1 O s 19 -1.463488 3 H s - 2 -1.460495 1 O s 9 -1.116077 1 O pz + 6 3.657967 1 O s 2 -1.460495 1 O s + 19 -1.463488 3 H s 9 -1.116077 1 O pz 10 -0.575046 1 O dxx 7 0.542868 1 O px 5 0.514661 1 O pz 15 -0.406971 1 O dzz 16 -0.325357 2 H s 13 -0.322194 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.009356D+00 - MO Center= 6.5D-03, -2.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 6.5D-03, 1.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998963 1 O dzz 10 -0.623954 1 O dxx 13 -0.318220 1 O dyy 6 -0.222673 1 O s Vector 15 Occ=0.000000D+00 E= 2.027959D+00 - MO Center= 2.6D-04, 2.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 2.6D-04, -4.2D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.617748 1 O dxy 14 -0.617751 1 O dyz @@ -132877,9 +133757,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.299677682741 0.000000000000 -0.752748216777 - 0.000000000000 6.297930947510 0.000000000000 - -0.752748216777 0.000000000000 3.998253264769 + 2.299677683026 0.000000000000 -0.752748216888 + 0.000000000000 6.297930947688 0.000000000000 + -0.752748216888 0.000000000000 3.998253264661 Mulliken analysis of the total density -------------------------------------- @@ -132895,17 +133775,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.072676 0.000000 -0.169360 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.884006 0.000000 -0.036512 2 2 0 0 -3.133441 0.000000 3.963566 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.243961 0.000000 0.709415 2 0 2 0 -5.351991 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.374524 0.000000 2.058977 NWChem Property Module @@ -132930,7 +133810,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 2.2545167903 Debye(s) DMX -0.1847243580 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2469363296 DMZEFC 0.0000000000 + DMZ -2.2469363297 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2545167903 DEBYE(S) @@ -132950,8 +133830,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -132965,7 +133845,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 75.3s + Forming initial guess at 146.8s Loading old vectors from job with title : @@ -132973,7 +133853,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 75.3s + Starting SCF solution at 146.8s @@ -132988,55 +133868,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9744195852 8.64D-02 3.34D-02 70.7 - 2 -75.9749190569 4.59D-03 1.97D-03 70.7 - 3 -75.9749212260 1.94D-05 5.94D-06 70.7 - 4 -75.9749212260 9.69D-08 4.96D-08 70.8 + 1 -75.9744195852 8.64D-02 3.34D-02 143.7 + 2 -75.9749190568 4.59D-03 1.97D-03 143.8 + 3 -75.9749212260 1.94D-05 5.94D-06 143.9 + 4 -75.9749212260 9.69D-08 4.96D-08 143.9 Final RHF results ------------------ - Total SCF energy = -75.974921226023 - One-electron energy = -123.440782410568 - Two-electron energy = 38.023115307014 - Nuclear repulsion energy = 9.442745877531 + Total SCF energy = -75.974921226009 + One-electron energy = -123.440782410808 + Two-electron energy = 38.023115307128 + Nuclear repulsion energy = 9.442745877671 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5539 - 2 -1.3599 - 3 -0.7239 - 4 -0.5608 - 5 -0.4988 - 6 0.2007 - 7 0.3100 - 8 0.9909 - 9 1.1288 - 10 1.1686 - 11 1.2288 - 12 1.4132 - 13 1.4529 - 14 2.0236 - 15 2.0282 + 1 -20.5539 + 2 -1.3599 + 3 -0.7239 + 4 -0.5608 + 5 -0.4988 + 6 0.2007 + 7 0.3100 + 8 0.9909 + 9 1.1288 + 10 1.1686 + 11 1.2288 + 12 1.4132 + 13 1.4529 + 14 2.0236 + 15 2.0282 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.359860D+00 - MO Center= 9.8D-02, -1.9D-14, -5.8D-02, r^2= 4.8D-01 + MO Center= 9.8D-02, 3.7D-14, -5.8D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475050 1 O s 6 0.419559 1 O s 1 -0.209573 1 O s 18 0.180469 3 H s Vector 3 Occ=2.000000D+00 E=-7.239182D-01 - MO Center= -1.0D-01, -2.1D-14, -6.5D-02, r^2= 7.4D-01 + MO Center= -1.0D-01, 1.6D-14, -6.5D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501281 1 O px 7 0.289376 1 O px @@ -133044,7 +133924,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.154446 1 O s Vector 4 Occ=2.000000D+00 E=-5.608102D-01 - MO Center= -4.6D-02, -4.7D-15, 1.5D-01, r^2= 7.2D-01 + MO Center= -4.6D-02, -1.1D-14, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551250 1 O pz 9 0.406128 1 O pz @@ -133052,13 +133932,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.153212 1 O s Vector 5 Occ=2.000000D+00 E=-4.987550D-01 - MO Center= 1.7D-02, 6.5D-14, 9.3D-02, r^2= 6.0D-01 + MO Center= 1.7D-02, -8.6D-14, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640370 1 O py 8 0.510614 1 O py Vector 6 Occ=0.000000D+00 E= 2.006680D-01 - MO Center= -5.3D-01, 9.0D-14, -6.0D-01, r^2= 2.3D+00 + MO Center= -5.3D-01, -1.4D-14, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.307496 1 O s 17 -1.211303 2 H s @@ -133066,7 +133946,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.231900 1 O px 5 -0.207236 1 O pz Vector 7 Occ=0.000000D+00 E= 3.100499D-01 - MO Center= 5.8D-01, -2.9D-14, -6.0D-01, r^2= 2.5D+00 + MO Center= 5.8D-01, -3.1D-14, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.866603 3 H s 17 -0.941416 2 H s @@ -133074,7 +133954,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.292524 1 O px Vector 8 Occ=0.000000D+00 E= 9.909365D-01 - MO Center= -6.6D-01, -2.1D-14, -2.9D-01, r^2= 1.2D+00 + MO Center= -6.6D-01, 3.2D-14, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.146988 2 H s 17 -0.924581 2 H s @@ -133083,7 +133963,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.207059 1 O s 5 0.199547 1 O pz Vector 9 Occ=0.000000D+00 E= 1.128777D+00 - MO Center= -2.1D-01, -5.8D-14, 4.2D-01, r^2= 1.3D+00 + MO Center= -2.1D-01, 2.7D-14, 4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.237260 1 O s 9 0.866864 1 O pz @@ -133093,13 +133973,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.292824 1 O dzz 16 0.209657 2 H s Vector 10 Occ=0.000000D+00 E= 1.168629D+00 - MO Center= 1.0D-02, -7.6D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.0D-02, 1.9D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036567 1 O py 4 -0.962152 1 O py Vector 11 Occ=0.000000D+00 E= 1.228831D+00 - MO Center= 2.9D-01, 4.3D-14, 1.4D-01, r^2= 1.0D+00 + MO Center= 2.9D-01, -9.5D-14, 1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.028850 1 O px 18 -0.954128 3 H s @@ -133109,7 +133989,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.216826 3 H s 2 -0.184321 1 O s Vector 12 Occ=0.000000D+00 E= 1.413229D+00 - MO Center= -1.9D-01, 1.7D-14, -1.9D-01, r^2= 1.2D+00 + MO Center= -1.9D-01, -5.3D-14, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.420541 1 O s 2 -0.906946 1 O s @@ -133119,7 +133999,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.297562 2 H s 5 0.288152 1 O pz Vector 13 Occ=0.000000D+00 E= 1.452920D+00 - MO Center= 5.6D-01, 3.8D-14, -2.8D-01, r^2= 1.2D+00 + MO Center= 5.6D-01, -3.7D-14, -2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.885628 1 O s 19 -1.618238 3 H s @@ -133129,13 +134009,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.347996 1 O dxx 15 -0.323850 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.023553D+00 - MO Center= 2.1D-03, 3.0D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 2.1D-03, -7.2D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.671824 1 O dxy 14 -0.451734 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.028239D+00 - MO Center= 6.0D-03, -2.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 6.0D-03, 2.3D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.014785 1 O dzz 10 -0.520865 1 O dxx @@ -133148,9 +134028,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.978070834613 0.000000000000 -0.739016902840 - 0.000000000000 6.301201972516 0.000000000000 - -0.739016902840 0.000000000000 4.323131137902 + 1.978070834370 0.000000000000 -0.739016902914 + 0.000000000000 6.301201972425 0.000000000000 + -0.739016902914 0.000000000000 4.323131138055 Mulliken analysis of the total density -------------------------------------- @@ -133173,10 +134053,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.839516 0.000000 0.036512 2 2 0 0 -2.917734 0.000000 4.285921 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.252190 0.000000 0.697362 2 0 2 0 -5.347165 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.511341 0.000000 1.771518 NWChem Property Module @@ -133192,7 +134072,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8437557888 A.U. - DMX -0.0844745926 DMXEFC 0.0000000000 + DMX -0.0844745927 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.8395164527 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. @@ -133201,7 +134081,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 2.1446295063 Debye(s) DMX -0.2147146204 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1338541073 DMZEFC 0.0000000000 + DMZ -2.1338541072 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1446295063 DEBYE(S) @@ -133221,8 +134101,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -133236,7 +134116,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 75.5s + Forming initial guess at 147.1s Loading old vectors from job with title : @@ -133244,7 +134124,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 75.5s + Starting SCF solution at 147.1s @@ -133259,75 +134139,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9720531362 8.69D-02 3.24D-02 70.8 - 2 -75.9725394739 2.58D-03 1.40D-03 70.8 - 3 -75.9725403531 2.30D-06 1.41D-06 70.9 - 4 -75.9725403531 6.41D-08 2.47D-08 70.9 + 1 -75.9720531362 8.69D-02 3.24D-02 144.0 + 2 -75.9725394739 2.58D-03 1.40D-03 144.0 + 3 -75.9725403531 2.30D-06 1.41D-06 144.2 + 4 -75.9725403531 6.41D-08 2.47D-08 144.2 Final RHF results ------------------ - Total SCF energy = -75.972540353075 - One-electron energy = -123.437095560866 - Two-electron energy = 38.036986345919 - Nuclear repulsion energy = 9.427568861872 + Total SCF energy = -75.972540353058 + One-electron energy = -123.437095561448 + Two-electron energy = 38.036986346176 + Nuclear repulsion energy = 9.427568862215 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5498 - 2 -1.3542 - 3 -0.7336 - 4 -0.5482 - 5 -0.4958 - 6 0.2006 - 7 0.3102 - 8 0.9980 - 9 1.1322 - 10 1.1707 - 11 1.2247 - 12 1.3940 - 13 1.4559 - 14 2.0196 - 15 2.0477 + 1 -20.5498 + 2 -1.3542 + 3 -0.7336 + 4 -0.5482 + 5 -0.4958 + 6 0.2006 + 7 0.3102 + 8 0.9980 + 9 1.1322 + 10 1.1707 + 11 1.2247 + 12 1.3940 + 13 1.4559 + 14 2.0196 + 15 2.0477 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.354185D+00 - MO Center= 1.0D-01, -2.1D-14, -4.8D-02, r^2= 4.9D-01 + MO Center= 1.0D-01, 3.8D-14, -4.8D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475758 1 O s 6 0.422602 1 O s 1 -0.210201 1 O s 18 0.179496 3 H s Vector 3 Occ=2.000000D+00 E=-7.336165D-01 - MO Center= -1.1D-01, -2.2D-14, -6.5D-02, r^2= 7.5D-01 + MO Center= -1.1D-01, 1.6D-14, -6.5D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501581 1 O px 7 0.287068 1 O px 18 0.252172 3 H s 16 -0.210935 2 H s Vector 4 Occ=2.000000D+00 E=-5.482490D-01 - MO Center= -4.1D-02, -2.3D-15, 1.6D-01, r^2= 7.1D-01 + MO Center= -4.1D-02, -1.3D-14, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.562117 1 O pz 9 0.420089 1 O pz 6 0.288818 1 O s 16 -0.161860 2 H s Vector 5 Occ=2.000000D+00 E=-4.957502D-01 - MO Center= 1.7D-02, 7.2D-14, 8.9D-02, r^2= 6.0D-01 + MO Center= 1.7D-02, -8.8D-14, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639342 1 O py 8 0.511797 1 O py Vector 6 Occ=0.000000D+00 E= 2.006228D-01 - MO Center= -5.7D-01, 8.7D-14, -5.5D-01, r^2= 2.3D+00 + MO Center= -5.7D-01, -1.5D-14, -5.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.317647 1 O s 17 -1.222390 2 H s @@ -133335,7 +134215,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.234041 1 O px 5 -0.199547 1 O pz Vector 7 Occ=0.000000D+00 E= 3.101558D-01 - MO Center= 6.2D-01, -3.0D-14, -5.6D-01, r^2= 2.5D+00 + MO Center= 6.2D-01, -3.2D-14, -5.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.861103 3 H s 17 -0.918499 2 H s @@ -133343,7 +134223,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.288240 1 O px Vector 8 Occ=0.000000D+00 E= 9.979721D-01 - MO Center= -7.3D-01, -3.5D-14, -3.4D-01, r^2= 1.1D+00 + MO Center= -7.3D-01, 5.8D-14, -3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.188380 2 H s 17 -0.955593 2 H s @@ -133352,23 +134232,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.179601 1 O pz 3 0.174736 1 O px Vector 9 Occ=0.000000D+00 E= 1.132235D+00 - MO Center= -2.0D-01, -3.9D-14, 4.0D-01, r^2= 1.2D+00 + MO Center= -2.0D-01, 3.4D-15, 4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.948752 1 O s 9 0.900283 1 O pz 18 0.647878 3 H s 2 -0.642371 1 O s - 7 -0.631965 1 O px 5 -0.631692 1 O pz + 5 -0.631692 1 O pz 7 -0.631965 1 O px 17 -0.282589 2 H s 13 -0.263874 1 O dyy 15 -0.258172 1 O dzz 10 -0.168228 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.170715D+00 - MO Center= 9.9D-03, -1.4D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 9.9D-03, 2.8D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036038 1 O py 4 -0.962833 1 O py Vector 11 Occ=0.000000D+00 E= 1.224693D+00 - MO Center= 3.8D-01, 7.8D-14, 2.1D-01, r^2= 9.1D-01 + MO Center= 3.8D-01, -1.6D-13, 2.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.289561 1 O s 7 0.998224 1 O px @@ -133378,7 +134258,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.187538 2 H s Vector 12 Occ=0.000000D+00 E= 1.393952D+00 - MO Center= -2.6D-01, 4.7D-14, -2.1D-01, r^2= 1.2D+00 + MO Center= -2.6D-01, -8.2D-14, -2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.674950 1 O s 2 -1.060643 1 O s @@ -133388,7 +134268,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.294794 3 H s 15 -0.286806 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.455926D+00 - MO Center= 5.9D-01, 2.9D-14, -2.2D-01, r^2= 1.1D+00 + MO Center= 5.9D-01, -2.6D-14, -2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.628680 1 O s 19 -1.596736 3 H s @@ -133398,13 +134278,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.328920 3 H s 15 -0.308418 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.019609D+00 - MO Center= 3.4D-03, 3.4D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 3.4D-03, -8.4D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.698950 1 O dxy 14 -0.335869 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.047666D+00 - MO Center= 6.2D-03, -2.5D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 6.2D-03, 2.6D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013093 1 O dzz 13 -0.533523 1 O dyy @@ -133417,9 +134297,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.681069121931 0.000000000000 -0.725285589039 - 0.000000000000 6.341971858753 0.000000000000 - -0.725285589039 0.000000000000 4.660902736822 + 1.681069121726 0.000000000000 -0.725285589100 + 0.000000000000 6.341971858395 0.000000000000 + -0.725285589100 0.000000000000 4.660902736669 Mulliken analysis of the total density -------------------------------------- @@ -133442,10 +134322,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.792987 0.000000 0.109536 2 2 0 0 -2.700419 0.000000 4.621070 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.261131 0.000000 0.685308 2 0 2 0 -5.348041 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.644142 0.000000 1.507118 NWChem Property Module @@ -133460,19 +134340,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7989133278 A.U. - DMX -0.0971275564 DMXEFC 0.0000000000 + Dipole moment 0.7989133277 A.U. + DMX -0.0971275565 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7929872276 DMZEFC 0.0000000000 + DMZ -0.7929872275 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7989133278 A.U. + Total dipole 0.7989133277 A.U. - Dipole moment 2.0306504778 Debye(s) - DMX -0.2468754895 DMXEFC 0.0000000000 + Dipole moment 2.0306504777 Debye(s) + DMX -0.2468754896 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0155877197 DMZEFC 0.0000000000 + DMZ -2.0155877196 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0306504778 DEBYE(S) + Total dipole 2.0306504777 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -133490,8 +134370,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -133505,7 +134385,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 75.6s + Forming initial guess at 147.4s Loading old vectors from job with title : @@ -133513,7 +134393,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 75.6s + Starting SCF solution at 147.4s @@ -133528,75 +134408,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9685451110 8.86D-02 3.36D-02 70.9 - 2 -75.9690407201 4.63D-03 1.98D-03 71.0 - 3 -75.9690427565 3.90D-06 2.28D-06 71.0 - 4 -75.9690427565 6.15D-08 2.64D-08 71.1 + 1 -75.9685451110 8.86D-02 3.36D-02 144.3 + 2 -75.9690407201 4.63D-03 1.98D-03 144.3 + 3 -75.9690427565 3.90D-06 2.28D-06 144.4 + 4 -75.9690427565 6.15D-08 2.64D-08 144.5 Final RHF results ------------------ - Total SCF energy = -75.969042756514 - One-electron energy = -123.381915253501 - Two-electron energy = 38.030490918052 - Nuclear repulsion energy = 9.382381578935 + Total SCF energy = -75.969042756494 + One-electron energy = -123.381915254447 + Two-electron energy = 38.030490918460 + Nuclear repulsion energy = 9.382381579493 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5457 - 2 -1.3469 - 3 -0.7403 - 4 -0.5353 - 5 -0.4922 - 6 0.1987 - 7 0.3098 - 8 0.9898 - 9 1.1414 - 10 1.1731 - 11 1.2291 - 12 1.3807 - 13 1.4566 - 14 2.0166 - 15 2.0656 + 1 -20.5457 + 2 -1.3469 + 3 -0.7403 + 4 -0.5353 + 5 -0.4922 + 6 0.1987 + 7 0.3098 + 8 0.9898 + 9 1.1414 + 10 1.1731 + 11 1.2291 + 12 1.3807 + 13 1.4566 + 14 2.0166 + 15 2.0656 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.346899D+00 - MO Center= 1.1D-01, -2.4D-14, -3.7D-02, r^2= 4.9D-01 + MO Center= 1.1D-01, 2.3D-14, -3.7D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476257 1 O s 6 0.426800 1 O s 1 -0.210772 1 O s 18 0.177431 3 H s Vector 3 Occ=2.000000D+00 E=-7.403163D-01 - MO Center= -1.1D-01, -2.2D-14, -6.1D-02, r^2= 7.6D-01 + MO Center= -1.1D-01, 1.6D-14, -6.1D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500813 1 O px 7 0.285438 1 O px 18 0.251722 3 H s 16 -0.216067 2 H s Vector 4 Occ=2.000000D+00 E=-5.353017D-01 - MO Center= -3.7D-02, -1.9D-16, 1.6D-01, r^2= 7.0D-01 + MO Center= -3.7D-02, -3.9D-14, 1.6D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.571342 1 O pz 9 0.433695 1 O pz 6 0.275705 1 O s 16 -0.151691 2 H s Vector 5 Occ=2.000000D+00 E=-4.922388D-01 - MO Center= 1.7D-02, 8.2D-14, 8.5D-02, r^2= 6.0D-01 + MO Center= 1.7D-02, 3.5D-14, 8.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638212 1 O py 8 0.513092 1 O py Vector 6 Occ=0.000000D+00 E= 1.987348D-01 - MO Center= -6.0D-01, 8.4D-14, -4.9D-01, r^2= 2.4D+00 + MO Center= -6.0D-01, -1.7D-14, -4.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.318511 1 O s 17 -1.227614 2 H s @@ -133604,7 +134484,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.236247 1 O px 5 -0.191815 1 O pz Vector 7 Occ=0.000000D+00 E= 3.097938D-01 - MO Center= 6.6D-01, -3.0D-14, -5.1D-01, r^2= 2.5D+00 + MO Center= 6.6D-01, -3.6D-14, -5.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.853018 3 H s 17 -0.895465 2 H s @@ -133612,7 +134492,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.284430 1 O px Vector 8 Occ=0.000000D+00 E= 9.897956D-01 - MO Center= -7.4D-01, -5.5D-14, -3.9D-01, r^2= 1.1D+00 + MO Center= -7.4D-01, -1.3D-14, -3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.178664 2 H s 17 -0.964000 2 H s @@ -133621,7 +134501,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.184818 1 O px Vector 9 Occ=0.000000D+00 E= 1.141392D+00 - MO Center= -1.8D-01, -3.7D-14, 4.0D-01, r^2= 1.1D+00 + MO Center= -1.8D-01, -9.8D-14, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.916354 1 O pz 6 0.786127 1 O s @@ -133631,13 +134511,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.159783 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.173057D+00 - MO Center= 9.9D-03, -1.6D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 9.9D-03, 2.5D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035448 1 O py 4 -0.963585 1 O py Vector 11 Occ=0.000000D+00 E= 1.229099D+00 - MO Center= 3.9D-01, 9.2D-14, 2.3D-01, r^2= 9.2D-01 + MO Center= 3.9D-01, -1.0D-13, 2.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.534946 1 O s 18 -1.017868 3 H s @@ -133647,7 +134527,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.163832 2 H s Vector 12 Occ=0.000000D+00 E= 1.380705D+00 - MO Center= -3.0D-01, 7.0D-14, -1.9D-01, r^2= 1.3D+00 + MO Center= -3.0D-01, -4.5D-14, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.700002 1 O s 2 -1.119471 1 O s @@ -133657,7 +134537,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.304578 1 O dzz 13 -0.270380 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.456648D+00 - MO Center= 6.1D-01, 2.7D-14, -1.7D-01, r^2= 1.1D+00 + MO Center= 6.1D-01, -4.7D-15, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.515616 1 O s 19 -1.580247 3 H s @@ -133667,13 +134547,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.307195 1 O dzz 5 0.305472 1 O pz Vector 14 Occ=0.000000D+00 E= 2.016603D+00 - MO Center= 4.4D-03, 3.6D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 4.4D-03, -8.3D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.713679 1 O dxy 14 -0.250314 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.065615D+00 - MO Center= 6.8D-03, -2.4D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 6.8D-03, 3.0D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999836 1 O dzz 13 -0.615728 1 O dyy @@ -133686,9 +134566,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.408672544693 0.000000000000 -0.711554275375 - 0.000000000000 6.420240606223 0.000000000000 - -0.711554275375 0.000000000000 5.011568061530 + 1.408672544524 0.000000000000 -0.711554275422 + 0.000000000000 6.420240605570 0.000000000000 + -0.711554275422 0.000000000000 5.011568061046 Mulliken analysis of the total density -------------------------------------- @@ -133704,17 +134584,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.110697 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.744056 0.000000 0.182560 2 2 0 0 -2.479971 0.000000 4.969013 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.270711 0.000000 0.673255 2 0 2 0 -5.354724 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.772449 0.000000 1.265777 NWChem Property Module @@ -133731,17 +134611,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7522456871 A.U. DMX -0.1106974705 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7440562101 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7522456871 A.U. - Dipole moment 1.9120322705 Debye(s) - DMX -0.2813670314 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 1.9120322704 Debye(s) + DMX -0.2813670315 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.8912165389 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9120322705 DEBYE(S) + Total dipole 1.9120322704 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -133759,8 +134639,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -133774,7 +134654,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 75.8s + Forming initial guess at 147.7s Loading old vectors from job with title : @@ -133782,7 +134662,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 75.8s + Starting SCF solution at 147.7s @@ -133797,75 +134677,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9640212830 9.10D-02 3.41D-02 71.1 - 2 -75.9645464020 6.32D-03 2.34D-03 71.1 - 3 -75.9645509236 2.83D-05 1.15D-05 71.1 - 4 -75.9645509236 3.43D-08 1.41D-08 71.2 + 1 -75.9640212830 9.10D-02 3.41D-02 144.5 + 2 -75.9645464019 6.32D-03 2.34D-03 144.6 + 3 -75.9645509236 2.83D-05 1.15D-05 144.7 + 4 -75.9645509236 3.43D-08 1.41D-08 144.8 Final RHF results ------------------ - Total SCF energy = -75.964550923649 - One-electron energy = -123.277509986465 - Two-electron energy = 38.004805207317 - Nuclear repulsion energy = 9.308153855499 + Total SCF energy = -75.964550923630 + One-electron energy = -123.277509987789 + Two-electron energy = 38.004805207881 + Nuclear repulsion energy = 9.308153856278 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5417 - 2 -1.3381 - 3 -0.7437 - 4 -0.5223 - 5 -0.4882 - 6 0.1949 - 7 0.3091 - 8 0.9687 - 9 1.1541 - 10 1.1757 - 11 1.2430 - 12 1.3742 - 13 1.4552 - 14 2.0149 - 15 2.0813 + 1 -20.5417 + 2 -1.3381 + 3 -0.7437 + 4 -0.5223 + 5 -0.4882 + 6 0.1949 + 7 0.3091 + 8 0.9687 + 9 1.1541 + 10 1.1757 + 11 1.2430 + 12 1.3742 + 13 1.4552 + 14 2.0149 + 15 2.0813 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.338056D+00 - MO Center= 1.1D-01, -2.7D-14, -2.6D-02, r^2= 5.0D-01 + MO Center= 1.1D-01, 2.4D-14, -2.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476561 1 O s 6 0.431869 1 O s 1 -0.211270 1 O s 18 0.174315 3 H s Vector 3 Occ=2.000000D+00 E=-7.437431D-01 - MO Center= -1.2D-01, -2.3D-14, -5.6D-02, r^2= 7.7D-01 + MO Center= -1.2D-01, 1.6D-14, -5.6D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499192 1 O px 7 0.284933 1 O px 18 0.251257 3 H s 16 -0.219671 2 H s Vector 4 Occ=2.000000D+00 E=-5.222527D-01 - MO Center= -3.3D-02, 1.8D-15, 1.5D-01, r^2= 6.9D-01 + MO Center= -3.3D-02, -4.4D-14, 1.5D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.579453 1 O pz 9 0.447048 1 O pz 6 0.260220 1 O s Vector 5 Occ=2.000000D+00 E=-4.881780D-01 - MO Center= 1.7D-02, 9.3D-14, 8.2D-02, r^2= 6.1D-01 + MO Center= 1.7D-02, 3.8D-14, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636968 1 O py 8 0.514510 1 O py Vector 6 Occ=0.000000D+00 E= 1.949191D-01 - MO Center= -6.4D-01, 7.9D-14, -4.4D-01, r^2= 2.4D+00 + MO Center= -6.4D-01, -1.6D-14, -4.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.311448 1 O s 17 -1.225697 2 H s @@ -133873,7 +134753,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.237498 1 O px 5 -0.183604 1 O pz Vector 7 Occ=0.000000D+00 E= 3.090865D-01 - MO Center= 7.0D-01, -3.0D-14, -4.6D-01, r^2= 2.6D+00 + MO Center= 7.0D-01, -3.7D-14, -4.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.840887 3 H s 17 -0.874213 2 H s @@ -133881,7 +134761,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.281502 1 O px Vector 8 Occ=0.000000D+00 E= 9.686784D-01 - MO Center= -7.0D-01, -7.3D-14, -3.9D-01, r^2= 1.1D+00 + MO Center= -7.0D-01, -1.5D-15, -3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.132620 2 H s 17 -0.948103 2 H s @@ -133890,7 +134770,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.163148 1 O s 10 0.161475 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.154121D+00 - MO Center= -1.6D-01, -4.5D-14, 4.1D-01, r^2= 1.1D+00 + MO Center= -1.6D-01, -1.5D-13, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.929353 1 O pz 5 -0.787796 1 O pz @@ -133900,13 +134780,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.170306 1 O dxx 16 -0.158421 2 H s Vector 10 Occ=0.000000D+00 E= 1.175707D+00 - MO Center= 9.9D-03, -1.5D-13, 9.5D-02, r^2= 1.1D+00 + MO Center= 9.9D-03, 2.8D-13, 9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034794 1 O py 4 -0.964415 1 O py Vector 11 Occ=0.000000D+00 E= 1.242971D+00 - MO Center= 3.2D-01, 8.9D-14, 1.8D-01, r^2= 1.0D+00 + MO Center= 3.2D-01, -9.2D-14, 1.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.712186 1 O s 18 -1.049688 3 H s @@ -133916,7 +134796,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.245086 3 H s 17 -0.232915 2 H s Vector 12 Occ=0.000000D+00 E= 1.374216D+00 - MO Center= -3.0D-01, 8.8D-14, -1.5D-01, r^2= 1.4D+00 + MO Center= -3.0D-01, -4.7D-14, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.662387 1 O s 2 -1.153994 1 O s @@ -133926,7 +134806,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.323888 1 O dzz 13 -0.309064 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.455209D+00 - MO Center= 6.1D-01, 2.7D-14, -1.2D-01, r^2= 1.1D+00 + MO Center= 6.1D-01, -3.4D-15, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.400431 1 O s 19 -1.560429 3 H s @@ -133936,13 +134816,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.295178 3 H s 5 0.243185 1 O pz Vector 14 Occ=0.000000D+00 E= 2.014878D+00 - MO Center= 5.2D-03, 3.7D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= 5.2D-03, -9.0D-15, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.722116 1 O dxy 14 -0.183716 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.081329D+00 - MO Center= 7.6D-03, -2.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 7.6D-03, 3.0D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.980105 1 O dzz 13 -0.681646 1 O dyy @@ -133955,9 +134835,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.160881102901 0.000000000000 -0.697822961846 - 0.000000000000 6.536008214925 0.000000000000 - -0.697822961846 0.000000000000 5.375127112024 + 1.160881102765 0.000000000000 -0.697822961881 + 0.000000000000 6.536008213951 0.000000000000 + -0.697822961881 0.000000000000 5.375127111186 Mulliken analysis of the total density -------------------------------------- @@ -133973,17 +134853,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.125234 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.692280 0.000000 0.255584 2 2 0 0 -2.254491 0.000000 5.329749 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.280794 0.000000 0.661201 2 0 2 0 -5.367134 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.895690 0.000000 1.047496 NWChem Property Module @@ -133998,16 +134878,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7035166252 A.U. - DMX -0.1252340617 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 0.7035166251 A.U. + DMX -0.1252340618 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6922803418 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7035166252 A.U. + Total dipole 0.7035166251 A.U. Dipole moment 1.7881744131 Debye(s) - DMX -0.3183156401 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.3183156402 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.7596144137 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.7881744131 DEBYE(S) @@ -134028,8 +134908,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -134043,7 +134923,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 75.9s + Forming initial guess at 148.0s Loading old vectors from job with title : @@ -134051,7 +134931,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 75.9s + Starting SCF solution at 148.0s @@ -134066,75 +134946,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9585164542 9.37D-02 3.39D-02 71.2 - 2 -75.9590888972 7.29D-03 3.38D-03 71.2 - 3 -75.9590963223 3.40D-05 1.60D-05 71.3 - 4 -75.9590963224 3.42D-08 1.88D-08 71.3 + 1 -75.9585164542 9.37D-02 3.39D-02 144.8 + 2 -75.9590888972 7.29D-03 3.38D-03 144.9 + 3 -75.9590963223 3.40D-05 1.60D-05 145.0 + 4 -75.9590963224 3.42D-08 1.88D-08 145.1 Final RHF results ------------------ - Total SCF energy = -75.959096322395 - One-electron energy = -123.127427467196 - Two-electron energy = 37.961572459580 - Nuclear repulsion energy = 9.206758685221 + Total SCF energy = -75.959096322378 + One-electron energy = -123.127427468895 + Two-electron energy = 37.961572460295 + Nuclear repulsion energy = 9.206758686221 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5377 - 2 -1.3277 - 3 -0.7438 - 4 -0.5094 - 5 -0.4835 - 6 0.1892 - 7 0.3081 - 8 0.9419 - 9 1.1657 - 10 1.1787 - 11 1.2606 - 12 1.3761 - 13 1.4538 - 14 2.0147 - 15 2.0948 + 1 -20.5377 + 2 -1.3277 + 3 -0.7438 + 4 -0.5094 + 5 -0.4835 + 6 0.1892 + 7 0.3081 + 8 0.9419 + 9 1.1657 + 10 1.1787 + 11 1.2606 + 12 1.3761 + 13 1.4538 + 14 2.0147 + 15 2.0948 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.327747D+00 - MO Center= 1.1D-01, -3.0D-14, -1.5D-02, r^2= 5.0D-01 + MO Center= 1.1D-01, 2.4D-14, -1.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476678 1 O s 6 0.437556 1 O s 1 -0.211690 1 O s 18 0.170260 3 H s Vector 3 Occ=2.000000D+00 E=-7.437733D-01 - MO Center= -1.2D-01, -2.3D-14, -4.8D-02, r^2= 7.8D-01 + MO Center= -1.2D-01, 1.6D-14, -4.8D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496792 1 O px 7 0.285829 1 O px 18 0.250559 3 H s 16 -0.222028 2 H s Vector 4 Occ=2.000000D+00 E=-5.093597D-01 - MO Center= -2.8D-02, 4.0D-15, 1.5D-01, r^2= 6.9D-01 + MO Center= -2.8D-02, -5.0D-14, 1.5D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.586766 1 O pz 9 0.460082 1 O pz 6 0.242399 1 O s Vector 5 Occ=2.000000D+00 E=-4.835363D-01 - MO Center= 1.7D-02, 1.1D-13, 7.8D-02, r^2= 6.1D-01 + MO Center= 1.7D-02, 4.3D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635611 1 O py 8 0.516046 1 O py Vector 6 Occ=0.000000D+00 E= 1.891550D-01 - MO Center= -6.7D-01, 7.3D-14, -3.8D-01, r^2= 2.4D+00 + MO Center= -6.7D-01, -1.5D-14, -3.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.297967 1 O s 17 -1.215832 2 H s @@ -134142,15 +135022,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.236763 1 O px 5 -0.174455 1 O pz Vector 7 Occ=0.000000D+00 E= 3.081152D-01 - MO Center= 7.3D-01, -3.0D-14, -4.0D-01, r^2= 2.6D+00 + MO Center= 7.3D-01, -3.7D-14, -4.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.823386 3 H s 17 -0.856555 2 H s - 7 -0.855218 1 O px 6 -0.785092 1 O s + 19 1.823386 3 H s 7 -0.855218 1 O px + 17 -0.856555 2 H s 6 -0.785092 1 O s 3 -0.279816 1 O px Vector 8 Occ=0.000000D+00 E= 9.418854D-01 - MO Center= -6.6D-01, -8.8D-14, -3.7D-01, r^2= 1.2D+00 + MO Center= -6.6D-01, 6.8D-15, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.084063 2 H s 17 -0.932664 2 H s @@ -134159,7 +135039,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.153635 1 O px Vector 9 Occ=0.000000D+00 E= 1.165675D+00 - MO Center= -1.2D-01, -4.8D-14, 4.1D-01, r^2= 1.1D+00 + MO Center= -1.2D-01, -2.4D-13, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.941199 1 O pz 5 -0.850649 1 O pz @@ -134169,23 +135049,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.176477 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.178711D+00 - MO Center= 1.0D-02, -1.6D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= 1.0D-02, 3.5D-13, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034074 1 O py 4 -0.965321 1 O py Vector 11 Occ=0.000000D+00 E= 1.260644D+00 - MO Center= 1.9D-01, 1.0D-13, 7.3D-02, r^2= 1.2D+00 + MO Center= 1.9D-01, -9.0D-14, 7.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.927442 1 O s 18 -1.030505 3 H s - 7 0.656163 1 O px 2 -0.653513 1 O s + 2 -0.653513 1 O s 7 0.656163 1 O px 17 -0.460953 2 H s 16 0.431122 2 H s 12 0.393483 1 O dxz 10 -0.354933 1 O dxx 3 0.277062 1 O px 19 -0.202398 3 H s Vector 12 Occ=0.000000D+00 E= 1.376137D+00 - MO Center= -2.2D-01, 1.0D-13, -9.8D-02, r^2= 1.4D+00 + MO Center= -2.2D-01, -4.1D-14, -9.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.624321 1 O s 2 -1.190836 1 O s @@ -134195,7 +135075,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.427291 3 H s 18 0.365621 3 H s Vector 13 Occ=0.000000D+00 E= 1.453786D+00 - MO Center= 5.7D-01, 2.3D-14, -2.7D-02, r^2= 1.2D+00 + MO Center= 5.7D-01, -1.8D-15, -2.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.186822 1 O s 19 -1.517263 3 H s @@ -134205,13 +135085,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.266196 2 H s 18 0.197903 3 H s Vector 14 Occ=0.000000D+00 E= 2.014683D+00 - MO Center= 5.8D-03, 3.9D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= 5.8D-03, -9.9D-15, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.727047 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.094827D+00 - MO Center= 8.3D-03, -2.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 8.3D-03, 2.9D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.957958 1 O dzz 13 -0.732985 1 O dyy @@ -134224,9 +135104,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.937694796554 0.000000000000 -0.684091648455 - 0.000000000000 6.689274684860 0.000000000000 - -0.684091648455 0.000000000000 5.751579888306 + 0.937694796447 0.000000000000 -0.684091648476 + 0.000000000000 6.689274683538 0.000000000000 + -0.684091648476 0.000000000000 5.751579887091 Mulliken analysis of the total density -------------------------------------- @@ -134242,17 +135122,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.140729 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.637182 0.000000 0.328608 2 2 0 0 -2.021930 0.000000 5.703279 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.291155 0.000000 0.649148 2 0 2 0 -5.385009 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.013195 0.000000 0.852273 NWChem Property Module @@ -134268,15 +135148,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.6525375936 A.U. - DMX -0.1407288689 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6371818395 DMZEFC 0.0000000000 + DMX -0.1407288690 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6371818394 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6525375936 A.U. Dipole moment 1.6585976604 Debye(s) DMX -0.3576998093 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.6195669314 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.6585976604 DEBYE(S) @@ -134297,8 +135177,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -134312,7 +135192,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 76.1s + Forming initial guess at 148.3s Loading old vectors from job with title : @@ -134320,7 +135200,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 76.1s + Starting SCF solution at 148.3s @@ -134335,75 +135215,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9519996002 9.66D-02 3.61D-02 71.4 - 2 -75.9526331086 8.18D-03 4.20D-03 71.4 - 3 -75.9526444286 4.33D-05 2.08D-05 71.4 - 4 -75.9526444287 3.09D-08 1.31D-08 71.5 + 1 -75.9519996001 9.66D-02 3.61D-02 145.1 + 2 -75.9526331086 8.18D-03 4.20D-03 145.2 + 3 -75.9526444286 4.33D-05 2.08D-05 145.3 + 4 -75.9526444287 3.09D-08 1.31D-08 145.4 Final RHF results ------------------ - Total SCF energy = -75.952644428742 - One-electron energy = -122.936184260724 - Two-electron energy = 37.902738283874 - Nuclear repulsion energy = 9.080801548108 + Total SCF energy = -75.952644428722 + One-electron energy = -122.936184262433 + Two-electron energy = 37.902738284623 + Nuclear repulsion energy = 9.080801549087 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5337 - 2 -1.3161 - 3 -0.7404 - 4 -0.4969 - 5 -0.4783 - 6 0.1815 - 7 0.3069 - 8 0.9149 - 9 1.1748 - 10 1.1821 - 11 1.2719 - 12 1.3849 - 13 1.4597 - 14 2.0162 - 15 2.1065 + 1 -20.5337 + 2 -1.3161 + 3 -0.7404 + 4 -0.4969 + 5 -0.4783 + 6 0.1815 + 7 0.3069 + 8 0.9149 + 9 1.1748 + 10 1.1821 + 11 1.2719 + 12 1.3849 + 13 1.4597 + 14 2.0162 + 15 2.1065 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.316100D+00 - MO Center= 1.1D-01, -3.4D-14, -4.3D-03, r^2= 5.1D-01 + MO Center= 1.1D-01, 2.5D-14, -4.3D-03, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476608 1 O s 6 0.443671 1 O s 1 -0.212039 1 O s 18 0.165433 3 H s Vector 3 Occ=2.000000D+00 E=-7.404228D-01 - MO Center= -1.2D-01, -2.3D-14, -4.0D-02, r^2= 8.0D-01 + MO Center= -1.2D-01, 1.6D-14, -4.0D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493620 1 O px 7 0.288230 1 O px 18 0.249469 3 H s 16 -0.223347 2 H s Vector 4 Occ=2.000000D+00 E=-4.968538D-01 - MO Center= -2.3D-02, 6.9D-15, 1.4D-01, r^2= 6.8D-01 + MO Center= -2.3D-02, -5.9D-14, 1.4D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.593471 1 O pz 9 0.472630 1 O pz 6 0.222206 1 O s Vector 5 Occ=2.000000D+00 E=-4.783030D-01 - MO Center= 1.7D-02, 1.2D-13, 7.5D-02, r^2= 6.1D-01 + MO Center= 1.7D-02, 5.0D-14, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634151 1 O py 8 0.517686 1 O py Vector 6 Occ=0.000000D+00 E= 1.815052D-01 - MO Center= -6.9D-01, 6.7D-14, -3.3D-01, r^2= 2.4D+00 + MO Center= -6.9D-01, -1.4D-14, -3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.279356 1 O s 17 -1.197944 2 H s @@ -134411,7 +135291,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.233319 1 O px 5 -0.163902 1 O pz Vector 7 Occ=0.000000D+00 E= 3.069154D-01 - MO Center= 7.5D-01, -2.9D-14, -3.4D-01, r^2= 2.7D+00 + MO Center= 7.5D-01, -3.6D-14, -3.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.799611 3 H s 7 -0.865644 1 O px @@ -134419,7 +135299,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.279638 1 O px Vector 8 Occ=0.000000D+00 E= 9.148538D-01 - MO Center= -6.3D-01, -1.0D-13, -3.4D-01, r^2= 1.3D+00 + MO Center= -6.3D-01, 1.2D-14, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.044549 2 H s 17 -0.927457 2 H s @@ -134427,7 +135307,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.193104 1 O dxx 9 0.168340 1 O pz Vector 9 Occ=0.000000D+00 E= 1.174832D+00 - MO Center= -7.9D-02, -2.1D-14, 4.0D-01, r^2= 1.1D+00 + MO Center= -7.9D-02, -3.8D-13, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.952339 1 O pz 5 -0.888113 1 O pz @@ -134437,13 +135317,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.168140 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.182102D+00 - MO Center= 1.0D-02, -2.2D-13, 8.6D-02, r^2= 1.1D+00 + MO Center= 1.0D-02, 4.8D-13, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033297 1 O py 4 -0.966295 1 O py Vector 11 Occ=0.000000D+00 E= 1.271896D+00 - MO Center= 2.2D-02, 1.5D-13, -3.8D-02, r^2= 1.3D+00 + MO Center= 2.2D-02, -1.0D-13, -3.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.145985 1 O s 18 -0.936020 3 H s @@ -134453,17 +135333,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.336638 1 O px 9 -0.238259 1 O pz Vector 12 Occ=0.000000D+00 E= 1.384880D+00 - MO Center= 1.2D-02, 1.1D-13, -1.1D-01, r^2= 1.5D+00 + MO Center= 1.2D-02, -3.3D-14, -1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.732052 1 O s 2 -1.274682 1 O s 7 -0.750574 1 O px 19 -0.731581 3 H s 17 -0.620221 2 H s 18 0.611312 3 H s 9 -0.531417 1 O pz 10 -0.421215 1 O dxx - 5 0.408274 1 O pz 15 -0.393774 1 O dzz + 5 0.408274 1 O pz 13 -0.392247 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.459741D+00 - MO Center= 4.2D-01, 9.0D-15, 1.3D-01, r^2= 1.3D+00 + MO Center= 4.2D-01, 2.3D-15, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.748927 1 O px 6 1.702137 1 O s @@ -134473,13 +135353,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.183692 2 H s 12 0.177966 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.016189D+00 - MO Center= 6.3D-03, 4.0D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= 6.3D-03, -1.1D-14, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.729865 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106488D+00 - MO Center= 8.9D-03, -2.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 8.9D-03, 2.8D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.936242 1 O dzz 13 -0.772050 1 O dyy @@ -134491,9 +135371,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.739113625652 0.000000000000 -0.670360335199 - 0.000000000000 6.880040016027 0.000000000000 - -0.670360335199 0.000000000000 6.140926390375 + 0.739113625252 0.000000000000 -0.670360335184 + 0.000000000000 6.880040014688 0.000000000000 + -0.670360335184 0.000000000000 6.140926389436 Mulliken analysis of the total density -------------------------------------- @@ -134509,17 +135389,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.157071 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.578301 0.000000 0.401632 2 2 0 0 -1.780391 0.000000 6.089602 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.301472 0.000000 0.637095 2 0 2 0 -5.407909 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.124192 0.000000 0.680110 NWChem Property Module @@ -134534,19 +135414,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5992521535 A.U. - DMX -0.1570710180 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5783008203 DMZEFC 0.0000000000 + Dipole moment 0.5992521534 A.U. + DMX -0.1570710181 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5783008202 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5992521535 A.U. + Total dipole 0.5992521534 A.U. - Dipole moment 1.5231585573 Debye(s) - DMX -0.3992377229 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4699051777 DMZEFC 0.0000000000 + Dipole moment 1.5231585571 Debye(s) + DMX -0.3992377230 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.4699051774 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5231585573 DEBYE(S) + Total dipole 1.5231585571 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -134564,8 +135444,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -134579,7 +135459,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 76.2s + Forming initial guess at 148.6s Loading old vectors from job with title : @@ -134587,7 +135467,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 76.2s + Starting SCF solution at 148.6s @@ -134602,75 +135482,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9444100738 9.93D-02 3.79D-02 71.5 - 2 -75.9451142193 9.09D-03 5.23D-03 71.5 - 3 -75.9451308435 6.01D-05 2.69D-05 71.6 - 4 -75.9451308438 3.86D-08 1.63D-08 71.6 + 1 -75.9444100738 9.93D-02 3.79D-02 145.4 + 2 -75.9451142192 9.09D-03 5.23D-03 145.5 + 3 -75.9451308435 6.01D-05 2.69D-05 145.6 + 4 -75.9451308438 3.86D-08 1.63D-08 145.7 Final RHF results ------------------ - Total SCF energy = -75.945130843849 - One-electron energy = -122.708889609022 - Two-electron energy = 37.830352881684 - Nuclear repulsion energy = 8.933405883489 + Total SCF energy = -75.945130843839 + One-electron energy = -122.708889611022 + Two-electron energy = 37.830352882548 + Nuclear repulsion energy = 8.933405884635 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5295 - 2 -1.3033 - 3 -0.7338 - 4 -0.4849 - 5 -0.4725 - 6 0.1721 - 7 0.3055 - 8 0.8904 - 9 1.1823 - 10 1.1859 - 11 1.2725 - 12 1.3870 - 13 1.4863 - 14 2.0195 - 15 2.1168 + 1 -20.5295 + 2 -1.3033 + 3 -0.7338 + 4 -0.4849 + 5 -0.4725 + 6 0.1721 + 7 0.3055 + 8 0.8904 + 9 1.1823 + 10 1.1859 + 11 1.2725 + 12 1.3870 + 13 1.4863 + 14 2.0195 + 15 2.1168 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.303282D+00 - MO Center= 1.1D-01, -3.8D-14, 6.2D-03, r^2= 5.1D-01 + MO Center= 1.1D-01, 2.5D-14, 6.2D-03, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476355 1 O s 6 0.450091 1 O s 1 -0.212330 1 O s 18 0.160036 3 H s Vector 3 Occ=2.000000D+00 E=-7.338354D-01 - MO Center= -1.2D-01, -2.3D-14, -3.1D-02, r^2= 8.2D-01 + MO Center= -1.2D-01, 1.6D-14, -3.1D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489662 1 O px 7 0.292056 1 O px 18 0.247902 3 H s 16 -0.223804 2 H s Vector 4 Occ=2.000000D+00 E=-4.849360D-01 - MO Center= -1.8D-02, 1.1D-14, 1.3D-01, r^2= 6.7D-01 + MO Center= -1.8D-02, -7.3D-14, 1.3D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.599683 1 O pz 9 0.484476 1 O pz 6 0.199582 1 O s Vector 5 Occ=2.000000D+00 E=-4.724976D-01 - MO Center= 1.7D-02, 1.3D-13, 7.2D-02, r^2= 6.1D-01 + MO Center= 1.7D-02, 6.5D-14, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632614 1 O py 8 0.519401 1 O py Vector 6 Occ=0.000000D+00 E= 1.721224D-01 - MO Center= -7.0D-01, 6.0D-14, -2.8D-01, r^2= 2.4D+00 + MO Center= -7.0D-01, -1.3D-14, -2.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.256467 1 O s 17 -1.172754 2 H s @@ -134679,7 +135559,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.151494 1 O pz Vector 7 Occ=0.000000D+00 E= 3.054828D-01 - MO Center= 7.6D-01, -2.9D-14, -2.8D-01, r^2= 2.7D+00 + MO Center= 7.6D-01, -3.6D-14, -2.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.769219 3 H s 7 -0.874797 1 O px @@ -134687,7 +135567,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.281108 1 O px Vector 8 Occ=0.000000D+00 E= 8.904294D-01 - MO Center= -6.1D-01, -1.1D-13, -3.0D-01, r^2= 1.4D+00 + MO Center= -6.1D-01, 1.3D-14, -3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.014547 2 H s 17 -0.931656 2 H s @@ -134695,7 +135575,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.200279 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.182265D+00 - MO Center= -5.0D-02, 1.3D-13, 3.7D-01, r^2= 1.1D+00 + MO Center= -5.0D-02, -7.0D-13, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.964675 1 O pz 5 -0.911638 1 O pz @@ -134705,13 +135585,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.153082 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.185894D+00 - MO Center= 1.0D-02, -4.4D-13, 8.1D-02, r^2= 1.1D+00 + MO Center= 1.0D-02, 8.1D-13, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032476 1 O py 4 -0.967317 1 O py Vector 11 Occ=0.000000D+00 E= 1.272510D+00 - MO Center= -1.0D-01, 2.1D-13, -9.3D-02, r^2= 1.3D+00 + MO Center= -1.0D-01, -1.3D-13, -9.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.233213 1 O s 2 -0.859466 1 O s @@ -134721,17 +135601,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.264195 1 O pz 13 -0.235653 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.386953D+00 - MO Center= 3.1D-01, 1.3D-13, -1.5D-01, r^2= 1.5D+00 + MO Center= 3.1D-01, -2.6D-14, -1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.908268 1 O s 2 -1.353185 1 O s 19 -1.069452 3 H s 18 0.677038 3 H s - 9 -0.441164 1 O pz 15 -0.429869 1 O dzz - 13 -0.429029 1 O dyy 17 -0.402191 2 H s - 10 -0.400928 1 O dxx 16 -0.362225 2 H s + 9 -0.441164 1 O pz 13 -0.429029 1 O dyy + 15 -0.429869 1 O dzz 10 -0.400928 1 O dxx + 17 -0.402191 2 H s 16 -0.362225 2 H s Vector 13 Occ=0.000000D+00 E= 1.486279D+00 - MO Center= 1.9D-01, -4.2D-15, 2.7D-01, r^2= 1.3D+00 + MO Center= 1.9D-01, 4.9D-15, 2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.941066 1 O px 19 -1.095665 3 H s @@ -134741,13 +135621,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.343347 3 H s Vector 14 Occ=0.000000D+00 E= 2.019484D+00 - MO Center= 6.6D-03, 4.1D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= 6.6D-03, -1.1D-14, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731336 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.116777D+00 - MO Center= 9.4D-03, -2.1D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= 9.4D-03, 2.9D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.916652 1 O dzz 13 -0.801204 1 O dyy @@ -134759,9 +135639,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.565137590195 0.000000000000 -0.656629022080 - 0.000000000000 7.108304208426 0.000000000000 - -0.656629022080 0.000000000000 6.543166618231 + 0.565137589860 0.000000000000 -0.656629022052 + 0.000000000000 7.108304206750 0.000000000000 + -0.656629022052 0.000000000000 6.543166616891 Mulliken analysis of the total density -------------------------------------- @@ -134777,17 +135657,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.174009 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.515251 0.000000 0.474656 2 2 0 0 -1.528494 0.000000 6.488720 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.311332 0.000000 0.625041 2 0 2 0 -5.435252 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.227821 0.000000 0.531006 NWChem Property Module @@ -134802,19 +135682,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5438412244 A.U. - DMX -0.1740091698 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5152514785 DMZEFC 0.0000000000 + Dipole moment 0.5438412243 A.U. + DMX -0.1740091699 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5152514784 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5438412244 A.U. + Total dipole 0.5438412243 A.U. - Dipole moment 1.3823169594 Debye(s) - DMX -0.4422905358 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3096485247 DMZEFC 0.0000000000 + Dipole moment 1.3823169592 Debye(s) + DMX -0.4422905360 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.3096485244 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3823169594 DEBYE(S) + Total dipole 1.3823169592 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -134832,8 +135712,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -134847,7 +135727,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 76.4s + Forming initial guess at 148.9s Loading old vectors from job with title : @@ -134855,7 +135735,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 76.4s + Starting SCF solution at 148.9s @@ -134870,75 +135750,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9356945446 1.02D-01 4.21D-02 71.6 - 2 -75.9364742952 1.00D-02 6.34D-03 71.7 - 3 -75.9364983742 8.13D-05 3.25D-05 71.7 - 4 -75.9364983749 4.55D-08 1.85D-08 71.8 + 1 -75.9356945446 1.02D-01 4.21D-02 145.7 + 2 -75.9364742952 1.00D-02 6.34D-03 145.8 + 3 -75.9364983742 8.13D-05 3.25D-05 145.9 + 4 -75.9364983749 4.55D-08 1.85D-08 146.0 Final RHF results ------------------ - Total SCF energy = -75.936498374874 - One-electron energy = -122.450836903002 - Two-electron energy = 37.746352337459 - Nuclear repulsion energy = 8.767986190670 + Total SCF energy = -75.936498374880 + One-electron energy = -122.450836905279 + Two-electron energy = 37.746352338427 + Nuclear repulsion energy = 8.767986191972 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5253 - 2 -1.2895 - 3 -0.7243 - 4 -0.4738 - 5 -0.4662 - 6 0.1612 - 7 0.3038 - 8 0.8699 - 9 1.1886 - 10 1.1901 - 11 1.2653 - 12 1.3771 - 13 1.5322 - 14 2.0246 - 15 2.1261 + 1 -20.5253 + 2 -1.2895 + 3 -0.7243 + 4 -0.4738 + 5 -0.4662 + 6 0.1612 + 7 0.3038 + 8 0.8699 + 9 1.1886 + 10 1.1901 + 11 1.2653 + 12 1.3771 + 13 1.5322 + 14 2.0246 + 15 2.1261 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.289503D+00 - MO Center= 1.0D-01, -4.3D-14, 1.6D-02, r^2= 5.2D-01 + MO Center= 1.0D-01, 2.6D-14, 1.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475933 1 O s 6 0.456749 1 O s 1 -0.212584 1 O s 18 0.154271 3 H s Vector 3 Occ=2.000000D+00 E=-7.242696D-01 - MO Center= -1.1D-01, -2.3D-14, -2.1D-02, r^2= 8.5D-01 + MO Center= -1.1D-01, 1.6D-14, -2.1D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484905 1 O px 7 0.297040 1 O px 18 0.245848 3 H s 16 -0.223562 2 H s Vector 4 Occ=2.000000D+00 E=-4.737767D-01 - MO Center= -1.2D-02, 1.8D-14, 1.2D-01, r^2= 6.6D-01 + MO Center= -1.2D-02, -9.7D-14, 1.2D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.605445 1 O pz 9 0.495372 1 O pz 6 0.174477 1 O s Vector 5 Occ=2.000000D+00 E=-4.661817D-01 - MO Center= 1.7D-02, 1.5D-13, 6.9D-02, r^2= 6.1D-01 + MO Center= 1.7D-02, 9.2D-14, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631040 1 O py 8 0.521145 1 O py Vector 6 Occ=0.000000D+00 E= 1.612425D-01 - MO Center= -7.0D-01, 5.3D-14, -2.3D-01, r^2= 2.4D+00 + MO Center= -7.0D-01, -1.1D-14, -2.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.229721 1 O s 17 -1.141614 2 H s @@ -134946,7 +135826,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.217970 1 O px 16 -0.173182 2 H s Vector 7 Occ=0.000000D+00 E= 3.037819D-01 - MO Center= 7.6D-01, -2.7D-14, -2.2D-01, r^2= 2.8D+00 + MO Center= 7.6D-01, -3.5D-14, -2.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.732401 3 H s 7 -0.882333 1 O px @@ -134954,7 +135834,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.284244 1 O px Vector 8 Occ=0.000000D+00 E= 8.698619D-01 - MO Center= -6.0D-01, -1.3D-13, -2.6D-01, r^2= 1.5D+00 + MO Center= -6.0D-01, 1.0D-14, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.992355 2 H s 17 -0.941990 2 H s @@ -134962,20 +135842,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.204711 1 O dxx 19 -0.174138 3 H s Vector 9 Occ=0.000000D+00 E= 1.188631D+00 - MO Center= -3.0D-02, 6.4D-13, 3.4D-01, r^2= 1.1D+00 + MO Center= -3.0D-02, -1.7D-12, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.977936 1 O pz 5 -0.928546 1 O pz 6 0.718580 1 O s 2 -0.373119 1 O s Vector 10 Occ=0.000000D+00 E= 1.190067D+00 - MO Center= 1.0D-02, -1.1D-12, 7.7D-02, r^2= 1.1D+00 + MO Center= 1.0D-02, 1.8D-12, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031632 1 O py 4 -0.968360 1 O py Vector 11 Occ=0.000000D+00 E= 1.265279D+00 - MO Center= -1.6D-01, 3.0D-13, -1.0D-01, r^2= 1.4D+00 + MO Center= -1.6D-01, -1.5D-13, -1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.178931 1 O s 2 -0.865973 1 O s @@ -134985,17 +135865,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.241328 1 O pz 15 -0.239419 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.377106D+00 - MO Center= 4.5D-01, 1.7D-13, -1.4D-01, r^2= 1.4D+00 + MO Center= 4.5D-01, -2.1D-14, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.988298 1 O s 2 -1.381792 1 O s 19 -1.206080 3 H s 18 0.640461 3 H s - 15 -0.444745 1 O dzz 13 -0.443063 1 O dyy - 10 -0.398972 1 O dxx 9 -0.358280 1 O pz - 3 -0.356586 1 O px 16 -0.324173 2 H s + 13 -0.443063 1 O dyy 15 -0.444745 1 O dzz + 10 -0.398972 1 O dxx 3 -0.356586 1 O px + 9 -0.358280 1 O pz 16 -0.324173 2 H s Vector 13 Occ=0.000000D+00 E= 1.532193D+00 - MO Center= 6.9D-02, -1.0D-14, 3.1D-01, r^2= 1.3D+00 + MO Center= 6.9D-02, 6.7D-15, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.972142 1 O px 19 -0.889532 3 H s @@ -135005,13 +135885,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.197765 1 O s Vector 14 Occ=0.000000D+00 E= 2.024565D+00 - MO Center= 7.0D-03, 4.3D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 7.0D-03, -1.1D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731918 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.126105D+00 - MO Center= 9.8D-03, -2.3D-14, 9.0D-02, r^2= 6.1D-01 + MO Center= 9.8D-03, 2.6D-14, 9.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.899959 1 O dzz 13 -0.822472 1 O dyy @@ -135023,9 +135903,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.415766690183 0.000000000000 -0.642897709097 - 0.000000000000 7.374067262057 0.000000000000 - -0.642897709097 0.000000000000 6.958300571874 + 0.415766689910 0.000000000000 -0.642897709056 + 0.000000000000 7.374067260018 0.000000000000 + -0.642897709056 0.000000000000 6.958300570109 Mulliken analysis of the total density -------------------------------------- @@ -135041,17 +135921,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.191122 0.000000 -0.169360 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.447776 0.000000 0.547680 2 2 0 0 -1.265803 0.000000 6.900630 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.320245 0.000000 0.612988 2 0 2 0 -5.466362 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.323156 0.000000 0.404960 NWChem Property Module @@ -135066,19 +135946,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4868584191 A.U. - DMX -0.1911219517 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4477761939 DMZEFC 0.0000000000 + Dipole moment 0.4868584190 A.U. + DMX -0.1911219518 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4477761938 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4868584191 A.U. + Total dipole 0.4868584190 A.U. - Dipole moment 1.2374800207 Debye(s) - DMX -0.4857872175 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1381421620 DMZEFC 0.0000000000 + Dipole moment 1.2374800205 Debye(s) + DMX -0.4857872177 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1381421617 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.2374800207 DEBYE(S) + Total dipole 1.2374800205 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -135096,8 +135976,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -135111,7 +135991,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 76.5s + Forming initial guess at 149.1s Loading old vectors from job with title : @@ -135119,7 +135999,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 76.5s + Starting SCF solution at 149.1s @@ -135134,57 +136014,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7790777287 1.30D+00 6.39D-01 71.8 - 2 -75.8980672175 4.47D-01 1.65D-01 71.8 - 3 -75.9116800685 1.70D-01 5.71D-02 71.8 - 4 -75.9142648052 7.23D-03 2.78D-03 71.8 - 5 -75.9142700531 4.55D-05 2.06D-05 71.9 - 6 -75.9142700534 8.70D-08 4.36D-08 71.9 + 1 -75.7790777286 1.30D+00 6.39D-01 146.0 + 2 -75.8980672175 4.47D-01 1.65D-01 146.1 + 3 -75.9116800685 1.70D-01 5.71D-02 146.1 + 4 -75.9142648053 7.23D-03 2.78D-03 146.2 + 5 -75.9142700531 4.55D-05 2.06D-05 146.2 + 6 -75.9142700534 8.70D-08 4.36D-08 146.4 Final RHF results ------------------ - Total SCF energy = -75.914270053408 - One-electron energy = -121.895698087669 - Two-electron energy = 37.263312674862 - Nuclear repulsion energy = 8.718115359400 + Total SCF energy = -75.914270053422 + One-electron energy = -121.895698085465 + Two-electron energy = 37.263312673895 + Nuclear repulsion energy = 8.718115358148 - Time for solution = 0.2s + Time for solution = 0.4s Final eigenvalues ----------------- 1 - 1 -20.5932 - 2 -1.3562 - 3 -0.6611 - 4 -0.5634 - 5 -0.5106 - 6 0.1429 - 7 0.2868 - 8 0.9027 - 9 1.0902 - 10 1.1388 - 11 1.1566 - 12 1.3347 - 13 1.4490 - 14 2.0303 - 15 2.0579 + 1 -20.5932 + 2 -1.3562 + 3 -0.6611 + 4 -0.5634 + 5 -0.5106 + 6 0.1429 + 7 0.2868 + 8 0.9027 + 9 1.0902 + 10 1.1388 + 11 1.1566 + 12 1.3347 + 13 1.4490 + 14 2.0303 + 15 2.0579 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.356173D+00 - MO Center= 5.0D-02, -2.3D-14, -1.0D-01, r^2= 4.9D-01 + MO Center= 5.0D-02, 3.0D-14, -1.0D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465758 1 O s 6 0.436677 1 O s 1 -0.205573 1 O s 18 0.172472 3 H s Vector 3 Occ=2.000000D+00 E=-6.611330D-01 - MO Center= 1.5D-03, -3.9D-14, 1.1D-01, r^2= 7.5D-01 + MO Center= 1.5D-03, 5.4D-15, 1.1D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.467691 1 O pz 6 0.408938 1 O s @@ -135192,20 +136072,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.212317 1 O s 3 -0.170133 1 O px Vector 4 Occ=2.000000D+00 E=-5.634165D-01 - MO Center= -1.3D-01, -3.3D-14, -1.4D-01, r^2= 8.9D-01 + MO Center= -1.3D-01, -9.5D-16, -1.4D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.512356 1 O px 7 0.356737 1 O px 17 -0.271913 2 H s 16 -0.244614 2 H s Vector 5 Occ=2.000000D+00 E=-5.106462D-01 - MO Center= 1.7D-02, 1.7D-13, 1.3D-01, r^2= 5.9D-01 + MO Center= 1.7D-02, -1.8D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648408 1 O py 8 0.501728 1 O py Vector 6 Occ=0.000000D+00 E= 1.428814D-01 - MO Center= -4.0D-01, 9.9D-14, -8.2D-01, r^2= 1.8D+00 + MO Center= -4.0D-01, -1.8D-14, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.030373 2 H s 6 -0.860168 1 O s @@ -135214,7 +136094,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.187838 1 O px Vector 7 Occ=0.000000D+00 E= 2.867943D-01 - MO Center= 4.3D-01, -8.5D-15, -8.4D-01, r^2= 2.0D+00 + MO Center= 4.3D-01, -3.7D-14, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.023207 3 H s 17 -1.065555 2 H s @@ -135222,7 +136102,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.328370 1 O pz 3 -0.284205 1 O px Vector 8 Occ=0.000000D+00 E= 9.027486D-01 - MO Center= -6.5D-01, -1.1D-14, -7.5D-01, r^2= 1.3D+00 + MO Center= -6.5D-01, -6.9D-15, -7.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.339626 2 H s 16 -1.112458 2 H s @@ -135232,7 +136112,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.239712 1 O pz Vector 9 Occ=0.000000D+00 E= 1.090205D+00 - MO Center= -1.2D-01, -1.4D-13, 3.9D-01, r^2= 1.5D+00 + MO Center= -1.2D-01, -7.3D-14, 3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.919757 1 O s 2 -1.060663 1 O s @@ -135242,7 +136122,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.291067 1 O dzz 5 -0.277410 1 O pz Vector 10 Occ=0.000000D+00 E= 1.138819D+00 - MO Center= 3.6D-01, -2.0D-12, -2.7D-02, r^2= 9.3D-01 + MO Center= 3.6D-01, 1.1D-12, -2.7D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.095783 1 O s 18 -0.943870 3 H s @@ -135251,13 +136131,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.312147 3 H s 12 0.186179 1 O dxz Vector 11 Occ=0.000000D+00 E= 1.156602D+00 - MO Center= 1.4D-02, 1.9D-12, 1.5D-01, r^2= 1.1D+00 + MO Center= 1.4D-02, -9.9D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040521 1 O py 4 -0.956849 1 O py Vector 12 Occ=0.000000D+00 E= 1.334706D+00 - MO Center= 5.3D-02, -1.8D-14, 6.0D-02, r^2= 1.3D+00 + MO Center= 5.3D-02, 7.7D-16, 6.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.247807 1 O px 19 -1.024923 3 H s @@ -135266,7 +136146,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.157775 1 O pz Vector 13 Occ=0.000000D+00 E= 1.449021D+00 - MO Center= 9.3D-02, 3.4D-14, -1.6D-01, r^2= 1.4D+00 + MO Center= 9.3D-02, -2.0D-14, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.729549 1 O s 9 -1.471756 1 O pz @@ -135276,13 +136156,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.234742 3 H s 7 0.232117 1 O px Vector 14 Occ=0.000000D+00 E= 2.030316D+00 - MO Center= 1.0D-02, -5.9D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= 1.0D-02, 2.7D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.706708 1 O dyz 11 -0.285415 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.057884D+00 - MO Center= 1.2D-02, 3.5D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 1.2D-02, -2.2D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.995994 1 O dxx 13 -0.582922 1 O dyy @@ -135291,13 +136171,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.262061765040 0.000000000000 -1.091400960286 - 0.000000000000 7.390409807202 0.000000000000 - -1.091400960286 0.000000000000 2.128348042163 + 5.262061766095 0.000000000000 -1.091400960487 + 0.000000000000 7.390409809237 0.000000000000 + -1.091400960487 0.000000000000 2.128348043142 Mulliken analysis of the total density -------------------------------------- @@ -135313,17 +136193,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.028292 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.122860 0.000000 -0.547680 2 2 0 0 -4.574538 0.000000 2.105799 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.279607 0.000000 1.020585 2 0 2 0 -5.492037 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.359266 0.000000 4.738862 NWChem Property Module @@ -135336,18 +136216,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1232160863 A.U. DMX -0.0282923606 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1228597058 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1232160863 A.U. Dipole moment 2.8549520994 Debye(s) - DMX -0.0719125513 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0719125512 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.8540462636 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8549520994 DEBYE(S) @@ -135368,8 +136248,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -135383,7 +136263,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 76.7s + Forming initial guess at 149.5s Loading old vectors from job with title : @@ -135391,7 +136271,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 76.7s + Starting SCF solution at 149.5s @@ -135406,55 +136286,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9250524667 1.30D-01 6.24D-02 72.0 - 2 -75.9265893472 1.21D-02 6.87D-03 72.0 - 3 -75.9266149915 7.02D-05 4.91D-05 72.0 - 4 -75.9266149922 6.21D-08 2.21D-08 72.1 + 1 -75.9250524667 1.30D-01 6.24D-02 146.4 + 2 -75.9265893472 1.21D-02 6.87D-03 146.5 + 3 -75.9266149915 7.02D-05 4.91D-05 146.5 + 4 -75.9266149922 6.21D-08 2.21D-08 146.7 Final RHF results ------------------ - Total SCF energy = -75.926614992198 - One-electron energy = -122.225175127175 - Two-electron energy = 37.416339857601 - Nuclear repulsion energy = 8.882220277376 + Total SCF energy = -75.926614992210 + One-electron energy = -122.225175125057 + Two-electron energy = 37.416339856669 + Nuclear repulsion energy = 8.882220276178 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5878 - 2 -1.3629 - 3 -0.6590 - 4 -0.5762 - 5 -0.5103 - 6 0.1522 - 7 0.2920 - 8 0.9040 - 9 1.0991 - 10 1.1577 - 11 1.1760 - 12 1.3552 - 13 1.4664 - 14 2.0298 - 15 2.0420 + 1 -20.5878 + 2 -1.3629 + 3 -0.6590 + 4 -0.5762 + 5 -0.5103 + 6 0.1522 + 7 0.2920 + 8 0.9040 + 9 1.0991 + 10 1.1577 + 11 1.1760 + 12 1.3552 + 13 1.4664 + 14 2.0298 + 15 2.0420 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.362884D+00 - MO Center= 5.9D-02, -2.7D-14, -1.0D-01, r^2= 4.9D-01 + MO Center= 5.9D-02, 3.0D-14, -1.0D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466210 1 O s 6 0.430635 1 O s 1 -0.205722 1 O s 18 0.176221 3 H s Vector 3 Occ=2.000000D+00 E=-6.590367D-01 - MO Center= 7.0D-03, -3.3D-14, 1.4D-01, r^2= 7.0D-01 + MO Center= 7.0D-03, 6.5D-15, 1.4D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.467047 1 O pz 6 0.395692 1 O s @@ -135462,7 +136342,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.225933 1 O px 2 0.200180 1 O s Vector 4 Occ=2.000000D+00 E=-5.761730D-01 - MO Center= -1.5D-01, -3.1D-14, -1.4D-01, r^2= 9.0D-01 + MO Center= -1.5D-01, -7.2D-15, -1.4D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.481212 1 O px 7 0.332598 1 O px @@ -135470,13 +136350,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.156440 1 O pz Vector 5 Occ=2.000000D+00 E=-5.103154D-01 - MO Center= 1.7D-02, 1.7D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 1.7D-02, -1.3D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647378 1 O py 8 0.502806 1 O py Vector 6 Occ=0.000000D+00 E= 1.521571D-01 - MO Center= -4.2D-01, 1.0D-13, -8.2D-01, r^2= 1.8D+00 + MO Center= -4.2D-01, -1.7D-14, -8.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.055378 2 H s 6 -0.924105 1 O s @@ -135485,7 +136365,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.188227 1 O px Vector 7 Occ=0.000000D+00 E= 2.920369D-01 - MO Center= 4.5D-01, -1.2D-14, -8.1D-01, r^2= 2.1D+00 + MO Center= 4.5D-01, -3.9D-14, -8.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.008513 3 H s 17 -1.020123 2 H s @@ -135493,17 +136373,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.312002 1 O pz 3 -0.288794 1 O px Vector 8 Occ=0.000000D+00 E= 9.039959D-01 - MO Center= -6.2D-01, -4.8D-15, -6.6D-01, r^2= 1.4D+00 + MO Center= -6.2D-01, -8.0D-15, -6.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.278899 2 H s 16 -1.075950 2 H s 6 -0.621109 1 O s 19 -0.386200 3 H s 18 0.373346 3 H s 9 0.287642 1 O pz - 12 -0.254304 1 O dxz 5 -0.241722 1 O pz - 2 0.241047 1 O s + 12 -0.254304 1 O dxz 2 0.241047 1 O s + 5 -0.241722 1 O pz Vector 9 Occ=0.000000D+00 E= 1.099125D+00 - MO Center= -1.6D-01, -3.0D-13, 5.1D-01, r^2= 1.4D+00 + MO Center= -1.6D-01, -2.6D-14, 5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.072855 1 O s 2 -1.112784 1 O s @@ -135513,13 +136393,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.347695 1 O dzz 17 -0.294079 2 H s Vector 10 Occ=0.000000D+00 E= 1.157725D+00 - MO Center= 1.4D-02, -7.6D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.4D-02, 6.2D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040028 1 O py 4 -0.957530 1 O py Vector 11 Occ=0.000000D+00 E= 1.175982D+00 - MO Center= 3.2D-01, 8.6D-13, -9.8D-02, r^2= 9.4D-01 + MO Center= 3.2D-01, -5.3D-13, -9.8D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.958826 3 H s 5 0.651647 1 O pz @@ -135529,7 +136409,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.226950 2 H s 12 -0.188532 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.355163D+00 - MO Center= 1.2D-01, -3.0D-14, -9.8D-03, r^2= 1.3D+00 + MO Center= 1.2D-01, 6.1D-15, -9.8D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.214630 1 O px 19 -1.118552 3 H s @@ -135538,23 +136418,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.193306 1 O s Vector 13 Occ=0.000000D+00 E= 1.466380D+00 - MO Center= 7.0D-02, 3.8D-14, -1.6D-01, r^2= 1.4D+00 + MO Center= 7.0D-02, -2.4D-14, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.900050 1 O s 9 -1.480595 1 O pz 2 -1.133640 1 O s 19 -1.102197 3 H s 5 0.624557 1 O pz 15 -0.572020 1 O dzz - 16 -0.527321 2 H s 18 -0.323704 3 H s - 10 -0.322306 1 O dxx 7 0.199171 1 O px + 16 -0.527321 2 H s 10 -0.322306 1 O dxx + 18 -0.323704 3 H s 7 0.199171 1 O px Vector 14 Occ=0.000000D+00 E= 2.029815D+00 - MO Center= 8.4D-03, -5.5D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 8.4D-03, 2.8D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.685440 1 O dyz 11 -0.391923 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.042042D+00 - MO Center= 1.1D-02, 3.1D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.1D-02, -2.2D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.006474 1 O dxx 13 -0.500230 1 O dyy @@ -135564,13 +136444,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.768218967790 0.000000000000 -1.073746413899 - 0.000000000000 7.131188803582 0.000000000000 - -1.073746413899 0.000000000000 2.362969835791 + 4.768218968827 0.000000000000 -1.073746414084 + 0.000000000000 7.131188805433 0.000000000000 + -1.073746414084 0.000000000000 2.362969836606 Mulliken analysis of the total density -------------------------------------- @@ -135586,17 +136466,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.031243 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.100599 0.000000 -0.474656 2 2 0 0 -4.387142 0.000000 2.338599 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.276420 0.000000 1.005088 2 0 2 0 -5.466774 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.501492 0.000000 4.289990 NWChem Property Module @@ -135609,18 +136489,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1010426784 A.U. - DMX -0.0312429105 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0312429104 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1005993187 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1010426784 A.U. Dipole moment 2.7985924922 Debye(s) - DMX -0.0794121576 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0794121575 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.7974655756 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.7985924922 DEBYE(S) @@ -135641,8 +136521,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -135656,7 +136536,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 76.9s + Forming initial guess at 149.8s Loading old vectors from job with title : @@ -135664,7 +136544,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 76.9s + Starting SCF solution at 149.8s @@ -135679,55 +136559,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9353354410 1.22D-01 6.58D-02 72.1 - 2 -75.9366091570 9.68D-03 5.02D-03 72.1 - 3 -75.9366238461 5.45D-05 3.45D-05 72.2 - 4 -75.9366238465 4.33D-08 1.63D-08 72.2 + 1 -75.9353354410 1.22D-01 6.58D-02 146.7 + 2 -75.9366091570 9.68D-03 5.02D-03 146.8 + 3 -75.9366238461 5.45D-05 3.45D-05 146.8 + 4 -75.9366238465 4.33D-08 1.63D-08 147.0 Final RHF results ------------------ - Total SCF energy = -75.936623846499 - One-electron energy = -122.533213516781 - Two-electron energy = 37.559633005726 - Nuclear repulsion energy = 9.036956664556 + Total SCF energy = -75.936623846511 + One-electron energy = -122.533213514802 + Two-electron energy = 37.559633004853 + Nuclear repulsion energy = 9.036956663438 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5824 - 2 -1.3684 - 3 -0.6596 - 4 -0.5867 - 5 -0.5098 - 6 0.1611 - 7 0.2970 - 8 0.9053 - 9 1.1053 - 10 1.1589 - 11 1.2083 - 12 1.3795 - 13 1.4847 - 14 2.0239 - 15 2.0301 + 1 -20.5824 + 2 -1.3684 + 3 -0.6596 + 4 -0.5867 + 5 -0.5098 + 6 0.1611 + 7 0.2970 + 8 0.9053 + 9 1.1053 + 10 1.1589 + 11 1.2083 + 12 1.3795 + 13 1.4847 + 14 2.0239 + 15 2.0301 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.368412D+00 - MO Center= 6.8D-02, -3.0D-14, -1.0D-01, r^2= 4.8D-01 + MO Center= 6.8D-02, 3.0D-14, -1.0D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467146 1 O s 6 0.424522 1 O s 1 -0.206012 1 O s 18 0.180173 3 H s Vector 3 Occ=2.000000D+00 E=-6.596313D-01 - MO Center= 2.8D-03, -2.6D-14, 1.4D-01, r^2= 6.7D-01 + MO Center= 2.8D-03, 1.0D-14, 1.4D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.443306 1 O pz 6 0.371682 1 O s @@ -135736,7 +136616,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.175186 1 O px Vector 4 Occ=2.000000D+00 E=-5.867085D-01 - MO Center= -1.5D-01, -3.3D-14, -1.2D-01, r^2= 9.0D-01 + MO Center= -1.5D-01, -1.4D-14, -1.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.430792 1 O px 7 0.297368 1 O px @@ -135745,22 +136625,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.152042 1 O s Vector 5 Occ=2.000000D+00 E=-5.097774D-01 - MO Center= 1.8D-02, 1.8D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 1.8D-02, -8.7D-15, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646454 1 O py 8 0.503786 1 O py Vector 6 Occ=0.000000D+00 E= 1.611372D-01 - MO Center= -4.4D-01, 1.0D-13, -8.1D-01, r^2= 1.9D+00 + MO Center= -4.4D-01, -1.7D-14, -8.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.080179 2 H s 6 -0.986685 1 O s - 19 0.534923 3 H s 9 0.533135 1 O pz + 9 0.533135 1 O pz 19 0.534923 3 H s 7 0.274179 1 O px 5 0.264848 1 O pz 3 0.186934 1 O px Vector 7 Occ=0.000000D+00 E= 2.970159D-01 - MO Center= 4.8D-01, -1.7D-14, -7.9D-01, r^2= 2.1D+00 + MO Center= 4.8D-01, -4.0D-14, -7.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.998995 3 H s 17 -0.985344 2 H s @@ -135768,7 +136648,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.293454 1 O pz 3 -0.291319 1 O px Vector 8 Occ=0.000000D+00 E= 9.053180D-01 - MO Center= -6.0D-01, -3.7D-15, -5.8D-01, r^2= 1.4D+00 + MO Center= -6.0D-01, -8.5D-15, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.208519 2 H s 16 -1.048996 2 H s @@ -135778,23 +136658,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.216856 1 O s 7 -0.205320 1 O px Vector 9 Occ=0.000000D+00 E= 1.105267D+00 - MO Center= -1.6D-01, -3.7D-13, 5.5D-01, r^2= 1.3D+00 + MO Center= -1.6D-01, 4.1D-15, 5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.052832 1 O s 2 -1.094354 1 O s 9 0.611987 1 O pz 5 -0.468141 1 O pz 13 -0.408109 1 O dyy 10 -0.372528 1 O dxx - 18 0.362302 3 H s 15 -0.361691 1 O dzz + 15 -0.361691 1 O dzz 18 0.362302 3 H s 17 -0.346449 2 H s 19 -0.326394 3 H s Vector 10 Occ=0.000000D+00 E= 1.158934D+00 - MO Center= 1.4D-02, 8.0D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.4D-02, 1.2D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039596 1 O py 4 -0.958134 1 O py Vector 11 Occ=0.000000D+00 E= 1.208274D+00 - MO Center= 2.3D-01, 1.2D-13, -7.5D-02, r^2= 1.0D+00 + MO Center= 2.3D-01, -6.6D-14, -7.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.887753 3 H s 7 -0.775564 1 O px @@ -135804,7 +136684,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 0.155452 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.379519D+00 - MO Center= 2.2D-01, -4.3D-14, -9.4D-02, r^2= 1.2D+00 + MO Center= 2.2D-01, 1.5D-14, -9.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.225846 3 H s 7 -1.156980 1 O px @@ -135814,7 +136694,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.192707 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.484680D+00 - MO Center= 3.6D-02, 3.6D-14, -1.7D-01, r^2= 1.4D+00 + MO Center= 3.6D-02, -2.4D-14, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.031233 1 O s 9 -1.469398 1 O pz @@ -135824,7 +136704,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.363008 1 O dxx 7 0.150003 1 O px Vector 14 Occ=0.000000D+00 E= 2.023915D+00 - MO Center= 1.2D-02, 3.7D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.2D-02, -1.6D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004203 1 O dxx 15 -0.552942 1 O dzz @@ -135832,7 +136712,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.162145 1 O s Vector 15 Occ=0.000000D+00 E= 2.030096D+00 - MO Center= 6.3D-03, -6.3D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 6.3D-03, 2.2D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.646202 1 O dyz 11 -0.533389 1 O dxy @@ -135840,13 +136720,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.298981305986 0.000000000000 -1.056091867648 - 0.000000000000 6.909466661193 0.000000000000 - -1.056091867648 0.000000000000 2.610485355207 + 4.298981307000 0.000000000000 -1.056091867818 + 0.000000000000 6.909466662835 0.000000000000 + -1.056091867818 0.000000000000 2.610485355835 Mulliken analysis of the total density -------------------------------------- @@ -135862,17 +136742,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.037168 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.072092 0.000000 -0.401632 2 2 0 0 -4.186945 0.000000 2.584193 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.277292 0.000000 0.989591 2 0 2 0 -5.440579 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.646769 0.000000 3.864177 NWChem Property Module @@ -135885,21 +136765,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0727365344 A.U. DMX -0.0371675166 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0720924624 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0727365344 A.U. - Dipole moment 2.7266449068 Debye(s) - DMX -0.0944711182 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7250078267 DMZEFC 0.0000000000 + Dipole moment 2.7266449069 Debye(s) + DMX -0.0944711181 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.7250078268 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7266449068 DEBYE(S) + Total dipole 2.7266449069 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -135917,8 +136797,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -135932,7 +136812,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 77.0s + Forming initial guess at 150.1s Loading old vectors from job with title : @@ -135940,7 +136820,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 77.0s + Starting SCF solution at 150.1s @@ -135955,55 +136835,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9430007838 1.15D-01 6.31D-02 72.3 - 2 -75.9440593739 7.70D-03 3.24D-03 72.3 - 3 -75.9440676184 4.59D-05 2.28D-05 72.3 - 4 -75.9440676187 3.76D-08 1.77D-08 72.4 + 1 -75.9430007838 1.15D-01 6.31D-02 147.0 + 2 -75.9440593740 7.70D-03 3.24D-03 147.1 + 3 -75.9440676185 4.59D-05 2.28D-05 147.1 + 4 -75.9440676187 3.76D-08 1.77D-08 147.3 Final RHF results ------------------ - Total SCF energy = -75.944067618682 - One-electron energy = -122.812856015340 - Two-electron energy = 37.690572287377 - Nuclear repulsion energy = 9.178216109281 + Total SCF energy = -75.944067618704 + One-electron energy = -122.812856014005 + Two-electron energy = 37.690572286799 + Nuclear repulsion energy = 9.178216108502 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5771 - 2 -1.3726 - 3 -0.6646 - 4 -0.5925 - 5 -0.5090 - 6 0.1695 - 7 0.3014 - 8 0.9094 - 9 1.1102 - 10 1.1602 - 11 1.2310 - 12 1.4052 - 13 1.5002 - 14 2.0057 - 15 2.0308 + 1 -20.5771 + 2 -1.3726 + 3 -0.6646 + 4 -0.5925 + 5 -0.5090 + 6 0.1695 + 7 0.3014 + 8 0.9094 + 9 1.1102 + 10 1.1602 + 11 1.2310 + 12 1.4052 + 13 1.5002 + 14 2.0057 + 15 2.0308 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.372634D+00 - MO Center= 7.8D-02, -3.3D-14, -9.7D-02, r^2= 4.8D-01 + MO Center= 7.8D-02, 3.1D-14, -9.7D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468390 1 O s 6 0.418685 1 O s 1 -0.206421 1 O s 18 0.184165 3 H s Vector 3 Occ=2.000000D+00 E=-6.646153D-01 - MO Center= -1.8D-02, -2.0D-14, 1.0D-01, r^2= 6.7D-01 + MO Center= -1.8D-02, 1.4D-14, 1.0D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.389435 1 O pz 3 -0.378376 1 O px @@ -136012,7 +136892,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.154060 1 O s Vector 4 Occ=2.000000D+00 E=-5.925381D-01 - MO Center= -1.4D-01, -3.4D-14, -6.6D-02, r^2= 8.9D-01 + MO Center= -1.4D-01, -2.2D-14, -6.6D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.356546 1 O px 5 0.342943 1 O pz @@ -136021,13 +136901,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.211160 1 O s Vector 5 Occ=2.000000D+00 E=-5.089832D-01 - MO Center= 1.9D-02, 1.8D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 1.9D-02, -4.9D-15, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645609 1 O py 8 0.504697 1 O py Vector 6 Occ=0.000000D+00 E= 1.694597D-01 - MO Center= -4.6D-01, 1.1D-13, -7.9D-01, r^2= 1.9D+00 + MO Center= -4.6D-01, -1.7D-14, -7.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.104772 2 H s 6 -1.046332 1 O s @@ -136036,7 +136916,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.184492 1 O px Vector 7 Occ=0.000000D+00 E= 3.014107D-01 - MO Center= 5.0D-01, -2.2D-14, -7.7D-01, r^2= 2.1D+00 + MO Center= 5.0D-01, -4.0D-14, -7.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.992678 3 H s 17 -0.957788 2 H s @@ -136044,7 +136924,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.292003 1 O px 9 0.273233 1 O pz Vector 8 Occ=0.000000D+00 E= 9.094052D-01 - MO Center= -5.9D-01, -4.0D-15, -5.0D-01, r^2= 1.4D+00 + MO Center= -5.9D-01, -9.5D-15, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.140812 2 H s 16 -1.035047 2 H s @@ -136054,7 +136934,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.213546 1 O pz 2 0.200468 1 O s Vector 9 Occ=0.000000D+00 E= 1.110161D+00 - MO Center= -1.7D-01, -4.0D-13, 5.6D-01, r^2= 1.3D+00 + MO Center= -1.7D-01, 1.1D-14, 5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.980496 1 O s 2 -1.058822 1 O s @@ -136064,13 +136944,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.333176 3 H s 7 -0.277507 1 O px Vector 10 Occ=0.000000D+00 E= 1.160230D+00 - MO Center= 1.4D-02, 2.2D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.4D-02, 4.3D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039207 1 O py 4 -0.958680 1 O py Vector 11 Occ=0.000000D+00 E= 1.230953D+00 - MO Center= 1.6D-01, 2.2D-14, -3.1D-02, r^2= 1.1D+00 + MO Center= 1.6D-01, -4.3D-15, -3.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.927200 1 O px 18 -0.813566 3 H s @@ -136079,7 +136959,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.178840 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.405213D+00 - MO Center= 3.2D-01, -4.6D-14, -1.7D-01, r^2= 1.1D+00 + MO Center= 3.2D-01, 2.0D-14, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.326921 3 H s 7 -1.092347 1 O px @@ -136089,7 +136969,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.247643 1 O dyy 9 0.189443 1 O pz Vector 13 Occ=0.000000D+00 E= 1.500157D+00 - MO Center= 2.8D-05, 2.8D-14, -1.8D-01, r^2= 1.3D+00 + MO Center= 2.8D-05, -2.1D-14, -1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.111651 1 O s 9 -1.431306 1 O pz @@ -136099,14 +136979,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.417745 1 O dxx 17 -0.207125 2 H s Vector 14 Occ=0.000000D+00 E= 2.005719D+00 - MO Center= 1.2D-02, 2.5D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.2D-02, -1.4D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.979856 1 O dxx 15 -0.667497 1 O dzz 13 -0.267309 1 O dyy 12 -0.218215 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.030831D+00 - MO Center= 3.7D-03, -5.0D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 3.7D-03, 2.2D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.571591 1 O dyz 11 -0.724555 1 O dxy @@ -136114,13 +136994,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.854348779627 0.000000000000 -1.038437321534 - 0.000000000000 6.725243380037 0.000000000000 - -1.038437321534 0.000000000000 2.870894600410 + 3.854348779876 0.000000000000 -1.038437321658 + 0.000000000000 6.725243381159 0.000000000000 + -1.038437321658 0.000000000000 2.870894601283 Mulliken analysis of the total density -------------------------------------- @@ -136136,17 +137016,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.045511 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.039120 0.000000 -0.328608 2 2 0 0 -3.978503 0.000000 2.842580 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.281142 0.000000 0.974094 2 0 2 0 -5.415162 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.792954 0.000000 3.461422 NWChem Property Module @@ -136159,19 +137039,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0401160534 A.U. + Dipole moment 1.0401160533 A.U. DMX -0.0455112970 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0391198806 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0401160534 A.U. + Total dipole 1.0401160533 A.U. Dipole moment 2.6437312876 Debye(s) - DMX -0.1156790529 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6411992500 DMZEFC 0.0000000000 + DMX -0.1156790528 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6411992499 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.6437312876 DEBYE(S) @@ -136191,8 +137071,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -136206,7 +137086,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 77.2s + Forming initial guess at 150.4s Loading old vectors from job with title : @@ -136214,7 +137094,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 77.2s + Starting SCF solution at 150.4s @@ -136229,55 +137109,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9480749749 1.07D-01 5.59D-02 72.4 - 2 -75.9489609706 6.31D-03 2.61D-03 72.4 - 3 -75.9489658085 3.93D-05 1.71D-05 72.5 - 4 -75.9489658087 3.13D-08 1.33D-08 72.5 + 1 -75.9480749749 1.07D-01 5.59D-02 147.3 + 2 -75.9489609706 6.31D-03 2.61D-03 147.4 + 3 -75.9489658085 3.93D-05 1.71D-05 147.4 + 4 -75.9489658087 3.13D-08 1.33D-08 147.6 Final RHF results ------------------ - Total SCF energy = -75.948965808668 - One-electron energy = -123.057313653883 - Two-electron energy = 37.806541506752 - Nuclear repulsion energy = 9.301806338463 + Total SCF energy = -75.948965808686 + One-electron energy = -123.057313652744 + Two-electron energy = 37.806541506257 + Nuclear repulsion energy = 9.301806337801 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5718 - 2 -1.3754 - 3 -0.6744 - 4 -0.5926 - 5 -0.5079 - 6 0.1768 - 7 0.3050 - 8 0.9172 - 9 1.1143 - 10 1.1616 - 11 1.2448 - 12 1.4291 - 13 1.5068 - 14 1.9918 - 15 2.0314 + 1 -20.5718 + 2 -1.3754 + 3 -0.6744 + 4 -0.5926 + 5 -0.5079 + 6 0.1768 + 7 0.3050 + 8 0.9172 + 9 1.1143 + 10 1.1616 + 11 1.2448 + 12 1.4291 + 13 1.5068 + 14 1.9918 + 15 2.0314 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.375429D+00 - MO Center= 8.8D-02, -3.7D-14, -9.3D-02, r^2= 4.7D-01 + MO Center= 8.8D-02, 3.1D-14, -9.3D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469767 1 O s 6 0.413601 1 O s 1 -0.206930 1 O s 18 0.187945 3 H s Vector 3 Occ=2.000000D+00 E=-6.743854D-01 - MO Center= -4.9D-02, -1.6D-14, 4.8D-02, r^2= 6.9D-01 + MO Center= -4.9D-02, 1.7D-14, 4.8D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.436063 1 O px 5 -0.320118 1 O pz @@ -136285,7 +137165,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.258177 1 O px 9 -0.172438 1 O pz Vector 4 Occ=2.000000D+00 E=-5.925600D-01 - MO Center= -1.2D-01, -3.5D-14, 1.7D-03, r^2= 8.7D-01 + MO Center= -1.2D-01, -2.8D-14, 1.7D-03, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.422028 1 O pz 9 0.311154 1 O pz @@ -136294,13 +137174,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.196675 1 O px 2 0.154916 1 O s Vector 5 Occ=2.000000D+00 E=-5.078962D-01 - MO Center= 1.9D-02, 1.9D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= 1.9D-02, -1.2D-15, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644813 1 O py 8 0.505572 1 O py Vector 6 Occ=0.000000D+00 E= 1.768429D-01 - MO Center= -4.8D-01, 1.1D-13, -7.6D-01, r^2= 2.0D+00 + MO Center= -4.8D-01, -1.7D-14, -7.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.128973 2 H s 6 -1.101110 1 O s @@ -136309,7 +137189,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.181410 1 O px Vector 7 Occ=0.000000D+00 E= 3.050255D-01 - MO Center= 5.3D-01, -2.7D-14, -7.4D-01, r^2= 2.2D+00 + MO Center= 5.3D-01, -4.1D-14, -7.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.988159 3 H s 17 -0.934360 2 H s @@ -136317,7 +137197,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.291077 1 O px 9 0.251967 1 O pz Vector 8 Occ=0.000000D+00 E= 9.171637D-01 - MO Center= -5.9D-01, -5.5D-15, -4.3D-01, r^2= 1.4D+00 + MO Center= -5.9D-01, -1.1D-14, -4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.080301 2 H s 16 -1.033655 2 H s @@ -136327,7 +137207,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.211165 1 O pz 2 0.190659 1 O s Vector 9 Occ=0.000000D+00 E= 1.114268D+00 - MO Center= -1.8D-01, -3.9D-13, 5.5D-01, r^2= 1.3D+00 + MO Center= -1.8D-01, 1.8D-14, 5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.880363 1 O s 2 -1.015945 1 O s @@ -136337,13 +137217,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.334371 3 H s 7 -0.306675 1 O px Vector 10 Occ=0.000000D+00 E= 1.161615D+00 - MO Center= 1.4D-02, 2.3D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.4D-02, 1.8D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038840 1 O py 4 -0.959191 1 O py Vector 11 Occ=0.000000D+00 E= 1.244831D+00 - MO Center= 1.2D-01, 2.1D-16, 1.0D-02, r^2= 1.2D+00 + MO Center= 1.2D-01, 1.0D-14, 1.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.041170 1 O px 18 -0.769202 3 H s @@ -136352,7 +137232,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.173047 1 O dxz 9 0.167594 1 O pz Vector 12 Occ=0.000000D+00 E= 1.429092D+00 - MO Center= 4.0D-01, -3.9D-14, -2.2D-01, r^2= 1.1D+00 + MO Center= 4.0D-01, 2.1D-14, -2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.407794 3 H s 6 -1.395209 1 O s @@ -136362,7 +137242,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.315090 1 O pz 13 0.290307 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.506838D+00 - MO Center= -2.8D-02, 2.5D-14, -2.1D-01, r^2= 1.3D+00 + MO Center= -2.8D-02, -2.2D-14, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.154019 1 O s 9 -1.368132 1 O pz @@ -136372,14 +137252,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.402769 1 O pz 17 -0.277885 2 H s Vector 14 Occ=0.000000D+00 E= 1.991788D+00 - MO Center= 1.2D-02, 1.2D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.2D-02, -6.5D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.925175 1 O dxx 15 -0.783207 1 O dzz 12 -0.176978 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.031363D+00 - MO Center= 1.2D-03, -3.4D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.2D-03, 1.8D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.432463 1 O dyz 11 -0.971406 1 O dxy @@ -136387,13 +137267,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.434321388713 0.000000000000 -1.020782775555 - 0.000000000000 6.578518960113 0.000000000000 - -1.020782775555 0.000000000000 3.144197571399 + 3.434321388975 0.000000000000 -1.020782775664 + 0.000000000000 6.578518961037 0.000000000000 + -1.020782775664 0.000000000000 3.144197572061 Mulliken analysis of the total density -------------------------------------- @@ -136409,17 +137289,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.055758 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.002955 0.000000 -0.255584 2 2 0 0 -3.765356 0.000000 3.113761 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.287105 0.000000 0.958597 2 0 2 0 -5.391976 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.938528 0.000000 3.081727 NWChem Property Module @@ -136432,18 +137312,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0045039324 A.U. DMX -0.0557576933 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0029552482 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0045039324 A.U. Dipole moment 2.5532136208 Debye(s) DMX -0.1417229912 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.5492772284 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.5532136208 DEBYE(S) @@ -136464,8 +137344,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -136479,7 +137359,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 77.3s + Forming initial guess at 150.7s Loading old vectors from job with title : @@ -136487,7 +137367,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 77.3s + Starting SCF solution at 150.7s @@ -136502,55 +137382,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9507974481 1.00D-01 4.63D-02 72.5 - 2 -75.9515483181 5.56D-03 2.17D-03 72.6 - 3 -75.9515516211 7.24D-06 3.13D-06 72.6 - 4 -75.9515516211 2.97D-08 9.51D-09 72.7 + 1 -75.9507974481 1.00D-01 4.63D-02 147.6 + 2 -75.9515483181 5.56D-03 2.17D-03 147.7 + 3 -75.9515516211 7.24D-06 3.13D-06 147.8 + 4 -75.9515516211 2.97D-08 9.51D-09 147.9 Final RHF results ------------------ - Total SCF energy = -75.951551621092 - One-electron energy = -123.260332626835 - Two-electron energy = 37.905137721765 - Nuclear repulsion energy = 9.403643283977 + Total SCF energy = -75.951551621105 + One-electron energy = -123.260332625945 + Two-electron energy = 37.905137721377 + Nuclear repulsion energy = 9.403643283463 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5668 - 2 -1.3767 - 3 -0.6873 - 4 -0.5878 - 5 -0.5065 - 6 0.1831 - 7 0.3078 - 8 0.9286 - 9 1.1177 - 10 1.1631 - 11 1.2519 - 12 1.4494 - 13 1.4996 - 14 1.9870 - 15 2.0308 + 1 -20.5668 + 2 -1.3767 + 3 -0.6873 + 4 -0.5878 + 5 -0.5065 + 6 0.1831 + 7 0.3078 + 8 0.9286 + 9 1.1177 + 10 1.1631 + 11 1.2519 + 12 1.4494 + 13 1.4996 + 14 1.9870 + 15 2.0308 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.376679D+00 - MO Center= 9.7D-02, -3.4D-14, -8.7D-02, r^2= 4.7D-01 + MO Center= 9.7D-02, 3.1D-14, -8.7D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471123 1 O s 6 0.409758 1 O s 1 -0.207518 1 O s 18 0.191232 3 H s Vector 3 Occ=2.000000D+00 E=-6.872528D-01 - MO Center= -7.8D-02, 1.8D-14, 4.7D-03, r^2= 7.1D-01 + MO Center= -7.8D-02, 1.7D-14, 4.7D-03, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.468370 1 O px 7 0.275212 1 O px @@ -136558,7 +137438,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.253206 1 O s Vector 4 Occ=2.000000D+00 E=-5.878307D-01 - MO Center= -9.4D-02, -2.7D-14, 5.7D-02, r^2= 8.3D-01 + MO Center= -9.4D-02, -3.2D-14, 5.7D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.473758 1 O pz 9 0.345168 1 O pz @@ -136567,22 +137447,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.161602 1 O s 7 0.154130 1 O px Vector 5 Occ=2.000000D+00 E=-5.064830D-01 - MO Center= 2.0D-02, 1.2D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 2.0D-02, 2.3D-15, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644031 1 O py 8 0.506448 1 O py Vector 6 Occ=0.000000D+00 E= 1.830649D-01 - MO Center= -5.1D-01, 1.1D-13, -7.3D-01, r^2= 2.1D+00 + MO Center= -5.1D-01, -1.7D-14, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.152430 2 H s 6 -1.148976 1 O s + 6 -1.148976 1 O s 17 1.152430 2 H s 19 0.625362 3 H s 9 0.499948 1 O pz 7 0.274693 1 O px 5 0.231254 1 O pz 3 0.178140 1 O px Vector 7 Occ=0.000000D+00 E= 3.077761D-01 - MO Center= 5.6D-01, -3.7D-14, -7.1D-01, r^2= 2.2D+00 + MO Center= 5.6D-01, -4.1D-14, -7.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.984547 3 H s 6 -0.942616 1 O s @@ -136590,7 +137470,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.288782 1 O px 9 0.230348 1 O pz Vector 8 Occ=0.000000D+00 E= 9.286144D-01 - MO Center= -6.1D-01, -8.3D-15, -3.8D-01, r^2= 1.4D+00 + MO Center= -6.1D-01, -1.3D-14, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.044628 2 H s 17 -1.030846 2 H s @@ -136600,7 +137480,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.187120 1 O s 19 0.163114 3 H s Vector 9 Occ=0.000000D+00 E= 1.117678D+00 - MO Center= -2.0D-01, -1.2D-13, 5.4D-01, r^2= 1.3D+00 + MO Center= -2.0D-01, 4.8D-15, 5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.753722 1 O s 2 -0.966288 1 O s @@ -136610,13 +137490,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.345664 1 O dzz 10 -0.312217 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.163097D+00 - MO Center= 1.3D-02, -1.8D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.3D-02, 3.1D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038473 1 O py 4 -0.959692 1 O py Vector 11 Occ=0.000000D+00 E= 1.251897D+00 - MO Center= 1.1D-01, -4.0D-17, 4.9D-02, r^2= 1.2D+00 + MO Center= 1.1D-01, 1.3D-14, 4.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.124325 1 O px 18 -0.762574 3 H s @@ -136626,17 +137506,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.172025 1 O dxz 9 0.163560 1 O pz Vector 12 Occ=0.000000D+00 E= 1.449405D+00 - MO Center= 4.6D-01, 1.2D-14, -2.4D-01, r^2= 1.0D+00 + MO Center= 4.6D-01, 1.9D-14, -2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.673475 1 O s 19 -1.462000 3 H s 7 1.008818 1 O px 3 -0.816382 1 O px 2 -0.781303 1 O s 18 0.573853 3 H s 5 0.417537 1 O pz 9 -0.392875 1 O pz - 17 0.320093 2 H s 13 -0.318544 1 O dyy + 13 -0.318544 1 O dyy 17 0.320093 2 H s Vector 13 Occ=0.000000D+00 E= 1.499598D+00 - MO Center= -4.6D-02, -4.9D-15, -2.5D-01, r^2= 1.2D+00 + MO Center= -4.6D-02, -2.9D-14, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.186924 1 O s 9 -1.288480 1 O pz @@ -136646,13 +137526,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.359508 1 O pz 17 -0.351122 2 H s Vector 14 Occ=0.000000D+00 E= 1.987006D+00 - MO Center= 1.1D-02, -3.7D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.1D-02, 4.3D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.883669 1 O dzz 10 -0.840285 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.030791D+00 - MO Center= -2.4D-04, -1.5D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -2.4D-04, 9.2D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.237619 1 O dxy 14 -1.210311 1 O dyz @@ -136660,13 +137540,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.038899133244 0.000000000000 -1.003128229714 - 0.000000000000 6.469293401421 0.000000000000 - -1.003128229714 0.000000000000 3.430394268177 + 3.038899133517 0.000000000000 -1.003128229807 + 0.000000000000 6.469293402120 0.000000000000 + -1.003128229807 0.000000000000 3.430394268603 Mulliken analysis of the total density -------------------------------------- @@ -136682,17 +137562,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.067494 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.964439 0.000000 -0.182560 2 2 0 0 -3.549919 0.000000 3.397736 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.294590 0.000000 0.943099 2 0 2 0 -5.372203 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.082470 0.000000 2.725091 NWChem Property Module @@ -136705,18 +137585,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9667977063 A.U. + Dipole moment 0.9667977064 A.U. DMX -0.0674939643 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9644388886 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9667977063 A.U. + Total dipole 0.9667977064 A.U. Dipole moment 2.4573732295 Debye(s) DMX -0.1715538420 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.4513776674 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.4573732295 DEBYE(S) @@ -136737,8 +137617,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -136752,7 +137632,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 77.5s + Forming initial guess at 151.0s Loading old vectors from job with title : @@ -136760,7 +137640,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 77.5s + Starting SCF solution at 151.0s @@ -136775,55 +137655,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9515594728 9.52D-02 3.76D-02 72.7 - 2 -75.9522093602 5.32D-03 1.88D-03 72.7 - 3 -75.9522121139 2.48D-05 9.45D-06 72.8 - 4 -75.9522121140 1.79D-08 8.67D-09 72.8 + 1 -75.9515594728 9.52D-02 3.76D-02 147.9 + 2 -75.9522093602 5.32D-03 1.88D-03 148.0 + 3 -75.9522121139 2.48D-05 9.45D-06 148.0 + 4 -75.9522121140 1.79D-08 8.67D-09 148.2 Final RHF results ------------------ - Total SCF energy = -75.952212113979 - One-electron energy = -123.416552428636 - Two-electron energy = 37.984347735085 - Nuclear repulsion energy = 9.479992579572 + Total SCF energy = -75.952212113984 + One-electron energy = -123.416552428050 + Two-electron energy = 37.984347734826 + Nuclear repulsion energy = 9.479992579240 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5619 - 2 -1.3763 - 3 -0.7011 - 4 -0.5799 - 5 -0.5047 - 6 0.1879 - 7 0.3097 - 8 0.9430 - 9 1.1203 - 10 1.1647 - 11 1.2538 - 12 1.4656 - 13 1.4788 - 14 1.9933 - 15 2.0286 + 1 -20.5619 + 2 -1.3763 + 3 -0.7011 + 4 -0.5799 + 5 -0.5047 + 6 0.1879 + 7 0.3097 + 8 0.9430 + 9 1.1203 + 10 1.1647 + 11 1.2538 + 12 1.4656 + 13 1.4788 + 14 1.9933 + 15 2.0286 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.376277D+00 - MO Center= 1.1D-01, -3.8D-14, -7.9D-02, r^2= 4.7D-01 + MO Center= 1.1D-01, 3.2D-14, -7.9D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472348 1 O s 6 0.407538 1 O s 1 -0.208159 1 O s 18 0.193764 3 H s Vector 3 Occ=2.000000D+00 E=-7.010788D-01 - MO Center= -1.0D-01, 1.4D-14, -2.3D-02, r^2= 7.2D-01 + MO Center= -1.0D-01, 1.7D-14, -2.3D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484852 1 O px 7 0.281596 1 O px @@ -136831,22 +137711,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.208880 1 O pz 16 -0.165964 2 H s Vector 4 Occ=2.000000D+00 E=-5.799329D-01 - MO Center= -7.8D-02, -1.7D-14, 9.5D-02, r^2= 7.9D-01 + MO Center= -7.8D-02, -3.6D-14, 9.5D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.506612 1 O pz 9 0.368774 1 O pz 6 0.291434 1 O s 16 -0.207764 2 H s - 17 -0.161347 2 H s 2 0.161143 1 O s + 2 0.161143 1 O s 17 -0.161347 2 H s 3 0.158556 1 O px Vector 5 Occ=2.000000D+00 E=-5.047081D-01 - MO Center= 2.0D-02, 1.2D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 2.0D-02, 5.6D-15, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643230 1 O py 8 0.507359 1 O py Vector 6 Occ=0.000000D+00 E= 1.879406D-01 - MO Center= -5.4D-01, 1.1D-13, -6.9D-01, r^2= 2.1D+00 + MO Center= -5.4D-01, -1.7D-14, -6.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.188093 1 O s 17 -1.174583 2 H s @@ -136863,7 +137743,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.285389 1 O px 9 0.209012 1 O pz Vector 8 Occ=0.000000D+00 E= 9.430170D-01 - MO Center= -6.3D-01, -1.3D-14, -3.4D-01, r^2= 1.4D+00 + MO Center= -6.3D-01, -1.5D-14, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.068536 2 H s 17 -0.997577 2 H s @@ -136873,7 +137753,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.190429 1 O s Vector 9 Occ=0.000000D+00 E= 1.120313D+00 - MO Center= -2.2D-01, -6.7D-14, 5.1D-01, r^2= 1.3D+00 + MO Center= -2.2D-01, -1.2D-14, 5.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.591936 1 O s 2 -0.906495 1 O s @@ -136883,13 +137763,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.331508 1 O dzz 10 -0.283739 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.164695D+00 - MO Center= 1.3D-02, -8.8D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.3D-02, 6.1D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038088 1 O py 4 -0.960207 1 O py Vector 11 Occ=0.000000D+00 E= 1.253768D+00 - MO Center= 1.4D-01, 5.6D-15, 9.2D-02, r^2= 1.2D+00 + MO Center= 1.4D-01, 8.6D-15, 9.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.183341 1 O px 18 -0.789315 3 H s @@ -136899,7 +137779,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.179909 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.465567D+00 - MO Center= 4.8D-01, 1.1D-14, -2.3D-01, r^2= 9.9D-01 + MO Center= 4.8D-01, 2.1D-14, -2.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.648888 1 O s 19 -1.440851 3 H s @@ -136909,24 +137789,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.327424 1 O dyy 17 0.294162 2 H s Vector 13 Occ=0.000000D+00 E= 1.478762D+00 - MO Center= -4.4D-02, 2.6D-14, -3.0D-01, r^2= 1.2D+00 + MO Center= -4.4D-02, -4.5D-14, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.333567 1 O s 9 -1.223804 1 O pz - 2 -1.218630 1 O s 19 -0.880881 3 H s + 6 3.333567 1 O s 2 -1.218630 1 O s + 9 -1.223804 1 O pz 19 -0.880881 3 H s 10 -0.615190 1 O dxx 18 -0.567207 3 H s 16 -0.510974 2 H s 15 -0.418713 1 O dzz 17 -0.418326 2 H s 5 0.370750 1 O pz Vector 14 Occ=0.000000D+00 E= 1.993273D+00 - MO Center= 9.7D-03, -1.8D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 9.7D-03, 1.5D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.955643 1 O dzz 10 -0.736916 1 O dxx 13 -0.179427 1 O dyy 6 -0.162407 1 O s Vector 15 Occ=0.000000D+00 E= 2.028611D+00 - MO Center= 3.1D-04, 5.8D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 3.1D-04, 1.8D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.448426 1 O dxy 14 -0.948453 1 O dyz @@ -136934,13 +137814,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.668082013221 0.000000000000 -0.985473684008 - 0.000000000000 6.397566703962 0.000000000000 - -0.985473684008 0.000000000000 3.729484690741 + 2.668082013500 0.000000000000 -0.985473684087 + 0.000000000000 6.397566704408 0.000000000000 + -0.985473684087 0.000000000000 3.729484690909 Mulliken analysis of the total density -------------------------------------- @@ -136959,14 +137839,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.080442 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.924041 0.000000 -0.109536 2 2 0 0 -3.333547 0.000000 3.694504 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.303261 0.000000 0.927602 2 0 2 0 -5.356768 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.224101 0.000000 2.391514 NWChem Property Module @@ -136979,19 +137859,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9275360826 A.U. DMX -0.0804415779 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9240413070 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9240413071 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9275360826 A.U. Dipole moment 2.3575793818 Debye(s) DMX -0.2044636419 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3486964811 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3486964812 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.3575793818 DEBYE(S) @@ -137011,8 +137891,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -137026,7 +137906,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 77.6s + Forming initial guess at 151.3s Loading old vectors from job with title : @@ -137034,7 +137914,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 77.6s + Starting SCF solution at 151.3s @@ -137049,55 +137929,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9508268263 9.20D-02 3.48D-02 72.8 - 2 -75.9514075908 5.27D-03 1.94D-03 72.9 - 3 -75.9514101964 2.01D-05 6.26D-06 72.9 - 4 -75.9514101964 9.51D-08 3.98D-08 72.9 + 1 -75.9508268263 9.20D-02 3.48D-02 148.2 + 2 -75.9514075908 5.27D-03 1.94D-03 148.3 + 3 -75.9514101964 2.01D-05 6.26D-06 148.3 + 4 -75.9514101964 9.51D-08 3.98D-08 148.4 Final RHF results ------------------ - Total SCF energy = -75.951410196403 - One-electron energy = -123.521840071413 - Two-electron energy = 38.042694841379 - Nuclear repulsion energy = 9.527735033631 + Total SCF energy = -75.951410196402 + One-electron energy = -123.521840071187 + Two-electron energy = 38.042694841272 + Nuclear repulsion energy = 9.527735033514 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5573 - 2 -1.3741 - 3 -0.7143 - 4 -0.5700 - 5 -0.5025 - 6 0.1913 - 7 0.3108 - 8 0.9585 - 9 1.1222 - 10 1.1664 - 11 1.2521 - 12 1.4500 - 13 1.4780 - 14 2.0081 - 15 2.0252 + 1 -20.5573 + 2 -1.3741 + 3 -0.7143 + 4 -0.5700 + 5 -0.5025 + 6 0.1913 + 7 0.3108 + 8 0.9585 + 9 1.1222 + 10 1.1664 + 11 1.2521 + 12 1.4500 + 13 1.4780 + 14 2.0081 + 15 2.0252 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.374135D+00 - MO Center= 1.2D-01, -4.2D-14, -7.0D-02, r^2= 4.7D-01 + MO Center= 1.2D-01, 3.2D-14, -7.0D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473383 1 O s 6 0.407137 1 O s 1 -0.208823 1 O s 18 0.195324 3 H s Vector 3 Occ=2.000000D+00 E=-7.142866D-01 - MO Center= -1.2D-01, 1.1D-14, -3.9D-02, r^2= 7.2D-01 + MO Center= -1.2D-01, 1.6D-14, -3.9D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493266 1 O px 7 0.282905 1 O px @@ -137105,7 +137985,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.182649 2 H s 5 -0.171186 1 O pz Vector 4 Occ=2.000000D+00 E=-5.699777D-01 - MO Center= -6.8D-02, -7.2D-15, 1.2D-01, r^2= 7.7D-01 + MO Center= -6.8D-02, -3.9D-14, 1.2D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.528896 1 O pz 9 0.387198 1 O pz @@ -137113,13 +137993,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.156695 1 O s Vector 5 Occ=2.000000D+00 E=-5.025322D-01 - MO Center= 2.1D-02, 1.3D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= 2.1D-02, 8.8D-15, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642374 1 O py 8 0.508341 1 O py Vector 6 Occ=0.000000D+00 E= 1.913031D-01 - MO Center= -5.8D-01, 1.1D-13, -6.4D-01, r^2= 2.1D+00 + MO Center= -5.8D-01, -1.7D-14, -6.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.217141 1 O s 17 -1.194603 2 H s @@ -137128,7 +138008,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.172331 1 O px Vector 7 Occ=0.000000D+00 E= 3.108070D-01 - MO Center= 6.4D-01, -4.4D-14, -6.4D-01, r^2= 2.3D+00 + MO Center= 6.4D-01, -4.1D-14, -6.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.977967 3 H s 6 -0.965256 1 O s @@ -137136,7 +138016,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.281209 1 O px 9 0.188389 1 O pz Vector 8 Occ=0.000000D+00 E= 9.585310D-01 - MO Center= -6.8D-01, -2.1D-14, -3.3D-01, r^2= 1.3D+00 + MO Center= -6.8D-01, -1.7D-14, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.105436 2 H s 17 -0.986626 2 H s @@ -137146,7 +138026,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.201270 1 O s Vector 9 Occ=0.000000D+00 E= 1.122192D+00 - MO Center= -2.4D-01, -2.7D-14, 4.8D-01, r^2= 1.2D+00 + MO Center= -2.4D-01, -3.1D-14, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.382720 1 O s 9 0.843414 1 O pz @@ -137156,13 +138036,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.312236 1 O dzz 16 0.251718 2 H s Vector 10 Occ=0.000000D+00 E= 1.166438D+00 - MO Center= 1.3D-02, -1.6D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-02, 1.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037663 1 O py 4 -0.960762 1 O py Vector 11 Occ=0.000000D+00 E= 1.252090D+00 - MO Center= 2.0D-01, 1.8D-14, 1.5D-01, r^2= 1.1D+00 + MO Center= 2.0D-01, 5.4D-16, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.218602 1 O px 18 -0.838469 3 H s @@ -137172,7 +138052,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.197081 2 H s 10 -0.159884 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.449967D+00 - MO Center= -1.1D-01, 3.9D-14, -2.7D-01, r^2= 1.2D+00 + MO Center= -1.1D-01, -4.5D-14, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.993231 1 O s 2 -1.084671 1 O s @@ -137182,7 +138062,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.432726 2 H s 15 -0.337404 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.477960D+00 - MO Center= 5.5D-01, 3.1D-14, -2.6D-01, r^2= 1.0D+00 + MO Center= 5.5D-01, 3.0D-15, -2.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.333420 1 O s 19 -1.588123 3 H s @@ -137192,14 +138072,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.357024 1 O dyy 12 -0.266298 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.008140D+00 - MO Center= 8.3D-03, -2.9D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 8.3D-03, 2.4D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.997152 1 O dzz 10 -0.629329 1 O dxx 13 -0.313110 1 O dyy 6 -0.220413 1 O s Vector 15 Occ=0.000000D+00 E= 2.025225D+00 - MO Center= 1.9D-03, 2.0D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.9D-03, -3.4D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.575880 1 O dxy 14 -0.717468 1 O dyz @@ -137211,9 +138091,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.321870028642 0.000000000000 -0.967819138439 - 0.000000000000 6.363338867735 0.000000000000 - -0.967819138439 0.000000000000 4.041468839092 + 2.321870028924 0.000000000000 -0.967819138502 + 0.000000000000 6.363338867902 0.000000000000 + -0.967819138502 0.000000000000 4.041468838978 Mulliken analysis of the total density -------------------------------------- @@ -137232,14 +138112,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.094458 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.881928 0.000000 -0.036512 2 2 0 0 -3.116681 0.000000 4.004066 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.312962 0.000000 0.912105 2 0 2 0 -5.346351 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.362933 0.000000 2.080997 NWChem Property Module @@ -137256,17 +138136,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8869723574 A.U. DMX -0.0944577923 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8819283918 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8869723574 A.U. - Dipole moment 2.2544758972 Debye(s) - DMX -0.2400895748 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2416553185 DMZEFC 0.0000000000 + Dipole moment 2.2544758973 Debye(s) + DMX -0.2400895747 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2416553186 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2544758972 DEBYE(S) + Total dipole 2.2544758973 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -137284,8 +138164,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -137299,7 +138179,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 77.8s + Forming initial guess at 151.6s Loading old vectors from job with title : @@ -137307,7 +138187,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 77.8s + Starting SCF solution at 151.6s @@ -137322,55 +138202,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9490552177 9.08D-02 3.34D-02 73.0 - 2 -75.9495967908 4.80D-03 1.96D-03 73.0 - 3 -75.9495989981 1.80D-05 6.06D-06 73.0 - 4 -75.9495989981 8.23D-08 3.69D-08 73.1 + 1 -75.9490552177 9.08D-02 3.34D-02 148.5 + 2 -75.9495967907 4.80D-03 1.96D-03 148.5 + 3 -75.9495989981 1.80D-05 6.06D-06 148.6 + 4 -75.9495989981 8.23D-08 3.69D-08 148.7 Final RHF results ------------------ - Total SCF energy = -75.949598998113 - One-electron energy = -123.573567056180 - Two-electron energy = 38.079349253152 - Nuclear repulsion energy = 9.544618804915 + Total SCF energy = -75.949598998100 + One-electron energy = -123.573567056400 + Two-electron energy = 38.079349253258 + Nuclear repulsion energy = 9.544618805041 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5528 - 2 -1.3702 - 3 -0.7258 - 4 -0.5587 - 5 -0.4999 - 6 0.1930 - 7 0.3113 - 8 0.9715 - 9 1.1242 - 10 1.1684 - 11 1.2495 - 12 1.4214 - 13 1.4860 - 14 2.0214 - 15 2.0273 + 1 -20.5528 + 2 -1.3702 + 3 -0.7258 + 4 -0.5587 + 5 -0.4999 + 6 0.1930 + 7 0.3113 + 8 0.9715 + 9 1.1242 + 10 1.1684 + 11 1.2495 + 12 1.4214 + 13 1.4860 + 14 2.0214 + 15 2.0273 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.370195D+00 - MO Center= 1.2D-01, -4.5D-14, -6.0D-02, r^2= 4.7D-01 + MO Center= 1.2D-01, 3.3D-14, -6.0D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474213 1 O s 6 0.408547 1 O s 1 -0.209476 1 O s 18 0.195751 3 H s Vector 3 Occ=2.000000D+00 E=-7.258213D-01 - MO Center= -1.3D-01, 8.3D-15, -4.7D-02, r^2= 7.3D-01 + MO Center= -1.3D-01, 1.6D-14, -4.7D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497502 1 O px 7 0.282130 1 O px @@ -137378,20 +138258,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.194292 2 H s Vector 4 Occ=2.000000D+00 E=-5.586602D-01 - MO Center= -6.0D-02, 1.8D-15, 1.3D-01, r^2= 7.5D-01 + MO Center= -6.0D-02, -4.3D-14, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.545254 1 O pz 9 0.403179 1 O pz 6 0.287931 1 O s 16 -0.180177 2 H s Vector 5 Occ=2.000000D+00 E=-4.999110D-01 - MO Center= 2.1D-02, 1.3D-13, 9.2D-02, r^2= 6.0D-01 + MO Center= 2.1D-02, 1.2D-14, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641433 1 O py 8 0.509425 1 O py Vector 6 Occ=0.000000D+00 E= 1.929952D-01 - MO Center= -6.2D-01, 1.1D-13, -5.9D-01, r^2= 2.2D+00 + MO Center= -6.2D-01, -1.7D-14, -5.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.235576 1 O s 17 -1.211351 2 H s @@ -137400,7 +138280,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.170058 1 O px Vector 7 Occ=0.000000D+00 E= 3.113126D-01 - MO Center= 6.8D-01, -4.6D-14, -6.0D-01, r^2= 2.3D+00 + MO Center= 6.8D-01, -4.2D-14, -6.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.973884 3 H s 6 -0.974626 1 O s @@ -137408,7 +138288,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.276611 1 O px 9 0.168596 1 O pz Vector 8 Occ=0.000000D+00 E= 9.715395D-01 - MO Center= -7.4D-01, -3.6D-14, -3.5D-01, r^2= 1.2D+00 + MO Center= -7.4D-01, -1.7D-14, -3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.149515 2 H s 17 -1.000342 2 H s @@ -137418,7 +138298,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.155341 1 O px Vector 9 Occ=0.000000D+00 E= 1.124152D+00 - MO Center= -2.5D-01, 4.1D-15, 4.5D-01, r^2= 1.2D+00 + MO Center= -2.5D-01, -5.1D-14, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.128840 1 O s 9 0.889782 1 O pz @@ -137428,13 +138308,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.286393 1 O dzz 10 -0.213983 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.168365D+00 - MO Center= 1.3D-02, -2.3D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-02, 1.6D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037185 1 O py 4 -0.961379 1 O py Vector 11 Occ=0.000000D+00 E= 1.249536D+00 - MO Center= 2.9D-01, 4.1D-14, 2.0D-01, r^2= 1.0D+00 + MO Center= 2.9D-01, -2.0D-14, 2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.227493 1 O px 6 1.113350 1 O s @@ -137444,7 +138324,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.234322 1 O dxz 10 -0.219369 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.421412D+00 - MO Center= -1.5D-01, 7.5D-14, -2.7D-01, r^2= 1.2D+00 + MO Center= -1.5D-01, -6.6D-14, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.993563 1 O s 2 -1.123761 1 O s @@ -137454,7 +138334,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.444260 1 O px 16 -0.345152 2 H s Vector 13 Occ=0.000000D+00 E= 1.485970D+00 - MO Center= 5.8D-01, 3.4D-14, -2.4D-01, r^2= 1.0D+00 + MO Center= 5.8D-01, 2.5D-15, -2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.366593 1 O s 19 -1.587891 3 H s @@ -137464,13 +138344,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.361637 1 O dyy 15 -0.273159 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.021446D+00 - MO Center= 3.6D-03, 2.8D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 3.6D-03, -6.6D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.645112 1 O dxy 14 -0.540516 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.027252D+00 - MO Center= 7.6D-03, -3.3D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 7.6D-03, 3.0D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013823 1 O dzz 10 -0.525535 1 O dxx @@ -137483,9 +138363,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.000263179509 0.000000000000 -0.950164593007 - 0.000000000000 6.366609892740 0.000000000000 - -0.950164593007 0.000000000000 4.366346713231 + 2.000263179262 0.000000000000 -0.950164593024 + 0.000000000000 6.366609892640 0.000000000000 + -0.950164593024 0.000000000000 4.366346713378 Mulliken analysis of the total density -------------------------------------- @@ -137504,14 +138384,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.109516 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.838030 0.000000 0.036512 2 2 0 0 -2.899000 0.000000 4.326421 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.323633 0.000000 0.896608 2 0 2 0 -5.341427 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.498522 0.000000 1.793538 NWChem Property Module @@ -137527,18 +138407,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8451554081 A.U. - DMX -0.1095163992 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.1095163993 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8380297263 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8451554081 A.U. - Dipole moment 2.1481870107 Debye(s) + Dipole moment 2.1481870106 Debye(s) DMX -0.2783650250 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1300751972 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1300751971 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1481870107 DEBYE(S) + Total dipole 2.1481870106 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -137556,8 +138436,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -137571,7 +138451,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 77.9s + Forming initial guess at 151.9s Loading old vectors from job with title : @@ -137579,7 +138459,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 77.9s + Starting SCF solution at 151.9s @@ -137594,55 +138474,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9466125481 9.13D-02 3.25D-02 73.1 - 2 -75.9471427009 2.73D-03 1.28D-03 73.1 - 3 -75.9471435726 2.91D-06 1.33D-06 73.2 - 4 -75.9471435726 8.05D-08 2.95D-08 73.2 + 1 -75.9466125481 9.13D-02 3.25D-02 148.8 + 2 -75.9471427009 2.73D-03 1.28D-03 148.8 + 3 -75.9471435726 2.91D-06 1.33D-06 148.9 + 4 -75.9471435726 8.05D-08 2.95D-08 149.0 Final RHF results ------------------ - Total SCF energy = -75.947143572590 - One-electron energy = -123.570787380856 - Two-electron energy = 38.094188064839 - Nuclear repulsion energy = 9.529455743427 + Total SCF energy = -75.947143572571 + One-electron energy = -123.570787381422 + Two-electron energy = 38.094188065090 + Nuclear repulsion energy = 9.529455743761 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5485 - 2 -1.3644 - 3 -0.7350 - 4 -0.5465 - 5 -0.4968 - 6 0.1929 - 7 0.3113 - 8 0.9766 - 9 1.1287 - 10 1.1705 - 11 1.2501 - 12 1.3978 - 13 1.4899 - 14 2.0180 - 15 2.0470 + 1 -20.5485 + 2 -1.3644 + 3 -0.7350 + 4 -0.5465 + 5 -0.4968 + 6 0.1929 + 7 0.3113 + 8 0.9766 + 9 1.1287 + 10 1.1705 + 11 1.2501 + 12 1.3978 + 13 1.4899 + 14 2.0180 + 15 2.0470 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.364435D+00 - MO Center= 1.3D-01, -5.5D-14, -5.0D-02, r^2= 4.7D-01 + MO Center= 1.3D-01, 3.3D-14, -5.0D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474851 1 O s 6 0.411595 1 O s 1 -0.210091 1 O s 18 0.194942 3 H s Vector 3 Occ=2.000000D+00 E=-7.349641D-01 - MO Center= -1.4D-01, -1.2D-14, -5.0D-02, r^2= 7.3D-01 + MO Center= -1.4D-01, 1.6D-14, -5.0D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499344 1 O px 7 0.280826 1 O px @@ -137650,20 +138530,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.184039 1 O s Vector 4 Occ=2.000000D+00 E=-5.464605D-01 - MO Center= -5.3D-02, 1.6D-13, 1.4D-01, r^2= 7.3D-01 + MO Center= -5.3D-02, -4.8D-14, 1.4D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.558071 1 O pz 9 0.418001 1 O pz 6 0.279520 1 O s 16 -0.168728 2 H s Vector 5 Occ=2.000000D+00 E=-4.967979D-01 - MO Center= 2.2D-02, 1.2D-13, 8.9D-02, r^2= 6.0D-01 + MO Center= 2.2D-02, 1.5D-14, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640380 1 O py 8 0.510637 1 O py Vector 6 Occ=0.000000D+00 E= 1.928741D-01 - MO Center= -6.7D-01, -1.2D-14, -5.4D-01, r^2= 2.2D+00 + MO Center= -6.7D-01, -1.7D-14, -5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.243784 1 O s 17 -1.223430 2 H s @@ -137672,7 +138552,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.168093 1 O px Vector 7 Occ=0.000000D+00 E= 3.113487D-01 - MO Center= 7.3D-01, -4.5D-14, -5.6D-01, r^2= 2.4D+00 + MO Center= 7.3D-01, -4.2D-14, -5.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.968037 3 H s 6 -0.981635 1 O s @@ -137680,7 +138560,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.272025 1 O px Vector 8 Occ=0.000000D+00 E= 9.765864D-01 - MO Center= -7.9D-01, -4.2D-14, -3.9D-01, r^2= 1.1D+00 + MO Center= -7.9D-01, -1.1D-14, -3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.180283 2 H s 17 -1.025376 2 H s @@ -137689,7 +138569,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.182421 1 O px Vector 9 Occ=0.000000D+00 E= 1.128692D+00 - MO Center= -2.3D-01, 9.0D-14, 4.3D-01, r^2= 1.2D+00 + MO Center= -2.3D-01, -6.5D-14, 4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.923105 1 O pz 6 0.884362 1 O s @@ -137699,13 +138579,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.253332 1 O dyy 10 -0.186672 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.170526D+00 - MO Center= 1.3D-02, -2.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-02, 2.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036638 1 O py 4 -0.962077 1 O py Vector 11 Occ=0.000000D+00 E= 1.250060D+00 - MO Center= 3.5D-01, -1.3D-14, 2.5D-01, r^2= 9.6D-01 + MO Center= 3.5D-01, -3.8D-14, 2.5D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.458725 1 O s 7 1.212227 1 O px @@ -137715,17 +138595,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.256311 1 O px 17 0.250727 2 H s Vector 12 Occ=0.000000D+00 E= 1.397789D+00 - MO Center= -2.1D-01, 1.1D-13, -2.4D-01, r^2= 1.2D+00 + MO Center= -2.1D-01, -7.9D-14, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.893206 1 O s 2 -1.130732 1 O s 9 -0.857378 1 O pz 17 -0.752663 2 H s - 7 -0.609338 1 O px 10 -0.584588 1 O dxx - 3 0.582167 1 O px 19 -0.431875 3 H s + 7 -0.609338 1 O px 3 0.582167 1 O px + 10 -0.584588 1 O dxx 19 -0.431875 3 H s 5 0.373703 1 O pz 18 -0.327477 3 H s Vector 13 Occ=0.000000D+00 E= 1.489929D+00 - MO Center= 6.0D-01, 3.0D-14, -2.2D-01, r^2= 1.0D+00 + MO Center= 6.0D-01, -3.1D-16, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.425253 1 O s 19 -1.593204 3 H s @@ -137735,13 +138615,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.355338 1 O pz 15 -0.296174 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.017969D+00 - MO Center= 5.0D-03, 3.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 5.0D-03, -8.7D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.682972 1 O dxy 14 -0.407916 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.046966D+00 - MO Center= 7.8D-03, -3.6D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 7.8D-03, 3.4D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.012530 1 O dzz 13 -0.530471 1 O dyy @@ -137754,9 +138634,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.703261465821 0.000000000000 -0.932510047711 - 0.000000000000 6.407379778977 0.000000000000 - -0.932510047711 0.000000000000 4.704118313157 + 1.703261465613 0.000000000000 -0.932510047712 + 0.000000000000 6.407379778610 0.000000000000 + -0.932510047712 0.000000000000 4.704118312997 Mulliken analysis of the total density -------------------------------------- @@ -137775,14 +138655,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.125675 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.792101 0.000000 0.109536 2 2 0 0 -2.679543 0.000000 4.661570 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.335240 0.000000 0.881110 2 0 2 0 -5.342281 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.630386 0.000000 1.529138 NWChem Property Module @@ -137797,19 +138677,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8020083258 A.U. - DMX -0.1256745747 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 0.8020083257 A.U. + DMX -0.1256745748 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7921005339 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8020083258 A.U. + Total dipole 0.8020083257 A.U. - Dipole moment 2.0385172375 Debye(s) - DMX -0.3194353209 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0133339523 DMZEFC 0.0000000000 + Dipole moment 2.0385172374 Debye(s) + DMX -0.3194353210 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0133339522 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0385172375 DEBYE(S) + Total dipole 2.0385172374 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -137827,8 +138707,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -137842,7 +138722,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 78.1s + Forming initial guess at 152.2s Loading old vectors from job with title : @@ -137850,7 +138730,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 78.1s + Starting SCF solution at 152.2s @@ -137865,55 +138745,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9437239735 9.30D-02 3.40D-02 73.2 - 2 -75.9442640197 4.78D-03 2.11D-03 73.3 - 3 -75.9442660154 7.80D-06 3.55D-06 73.3 - 4 -75.9442660154 7.23D-08 2.28D-08 73.3 + 1 -75.9437239735 9.30D-02 3.40D-02 149.0 + 2 -75.9442640196 4.78D-03 2.11D-03 149.1 + 3 -75.9442660154 7.80D-06 3.55D-06 149.2 + 4 -75.9442660154 7.23D-08 2.28D-08 149.3 Final RHF results ------------------ - Total SCF energy = -75.944266015441 - One-electron energy = -123.514284025999 - Two-electron energy = 38.087793453994 - Nuclear repulsion energy = 9.482224556564 + Total SCF energy = -75.944266015416 + One-electron energy = -123.514284026935 + Two-electron energy = 38.087793454398 + Nuclear repulsion energy = 9.482224557121 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5443 - 2 -1.3569 - 3 -0.7412 - 4 -0.5338 - 5 -0.4931 - 6 0.1908 - 7 0.3111 - 8 0.9696 - 9 1.1381 - 10 1.1730 - 11 1.2572 - 12 1.3811 - 13 1.4899 - 14 2.0153 - 15 2.0652 + 1 -20.5443 + 2 -1.3569 + 3 -0.7412 + 4 -0.5338 + 5 -0.4931 + 6 0.1908 + 7 0.3111 + 8 0.9696 + 9 1.1381 + 10 1.1730 + 11 1.2572 + 12 1.3811 + 13 1.4899 + 14 2.0153 + 15 2.0652 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.356873D+00 - MO Center= 1.4D-01, -5.6D-14, -3.8D-02, r^2= 4.8D-01 + MO Center= 1.4D-01, 3.4D-14, -3.8D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475319 1 O s 6 0.416010 1 O s 1 -0.210642 1 O s 18 0.192854 3 H s Vector 3 Occ=2.000000D+00 E=-7.412271D-01 - MO Center= -1.4D-01, -1.4D-14, -5.0D-02, r^2= 7.4D-01 + MO Center= -1.4D-01, 1.5D-14, -5.0D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499619 1 O px 7 0.279895 1 O px @@ -137921,20 +138801,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.174569 1 O s Vector 4 Occ=2.000000D+00 E=-5.337569D-01 - MO Center= -4.8D-02, 1.8D-13, 1.5D-01, r^2= 7.2D-01 + MO Center= -4.8D-02, -5.5D-14, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.568623 1 O pz 9 0.432222 1 O pz 6 0.267995 1 O s 16 -0.157817 2 H s Vector 5 Occ=2.000000D+00 E=-4.931468D-01 - MO Center= 2.2D-02, 1.1D-13, 8.5D-02, r^2= 6.0D-01 + MO Center= 2.2D-02, 2.0D-14, 8.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639197 1 O py 8 0.511992 1 O py Vector 6 Occ=0.000000D+00 E= 1.908291D-01 - MO Center= -7.1D-01, -9.3D-15, -4.9D-01, r^2= 2.2D+00 + MO Center= -7.1D-01, -1.6D-14, -4.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.243033 1 O s 17 -1.229378 2 H s @@ -137943,7 +138823,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.166172 1 O px Vector 7 Occ=0.000000D+00 E= 3.110611D-01 - MO Center= 7.7D-01, -4.5D-14, -5.0D-01, r^2= 2.4D+00 + MO Center= 7.7D-01, -4.3D-14, -5.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.959073 3 H s 6 -0.984503 1 O s @@ -137951,7 +138831,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.267929 1 O px Vector 8 Occ=0.000000D+00 E= 9.695694D-01 - MO Center= -8.1D-01, -7.1D-14, -4.1D-01, r^2= 1.1D+00 + MO Center= -8.1D-01, 4.1D-16, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.175550 2 H s 17 -1.036399 2 H s @@ -137960,7 +138840,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.154970 1 O pz 18 0.151597 3 H s Vector 9 Occ=0.000000D+00 E= 1.138096D+00 - MO Center= -2.1D-01, 1.4D-13, 4.3D-01, r^2= 1.1D+00 + MO Center= -2.1D-01, -9.6D-14, 4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.938940 1 O pz 6 0.741244 1 O s @@ -137970,13 +138850,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.178476 2 H s 10 -0.176322 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.172970D+00 - MO Center= 1.3D-02, -3.5D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.3D-02, 2.4D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036016 1 O py 4 -0.962866 1 O py Vector 11 Occ=0.000000D+00 E= 1.257215D+00 - MO Center= 3.7D-01, 1.4D-14, 2.6D-01, r^2= 9.5D-01 + MO Center= 3.7D-01, -5.6D-14, 2.6D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.763871 1 O s 7 1.169020 1 O px @@ -137985,7 +138865,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.332439 1 O dxz 10 -0.310530 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.381066D+00 - MO Center= -2.6D-01, 1.2D-13, -2.0D-01, r^2= 1.3D+00 + MO Center= -2.6D-01, -8.5D-14, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.721301 1 O s 2 -1.115670 1 O s @@ -137995,23 +138875,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.339710 3 H s 15 -0.302571 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.489932D+00 - MO Center= 6.2D-01, 3.2D-14, -1.9D-01, r^2= 1.0D+00 + MO Center= 6.2D-01, -2.4D-15, -1.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.461709 1 O s 19 -1.594822 3 H s 2 -1.089673 1 O s 7 1.049748 1 O px 3 -0.802932 1 O px 18 0.451678 3 H s 9 -0.422400 1 O pz 13 -0.364995 1 O dyy - 15 -0.313999 1 O dzz 5 0.313600 1 O pz + 5 0.313600 1 O pz 15 -0.313999 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.015302D+00 - MO Center= 6.1D-03, 3.6D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 6.1D-03, -9.6D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.704507 1 O dxy 14 -0.305953 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.065183D+00 - MO Center= 8.6D-03, -3.3D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 8.6D-03, 3.5D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999360 1 O dzz 13 -0.613303 1 O dyy @@ -138024,9 +138904,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.430864887578 0.000000000000 -0.914855502551 - 0.000000000000 6.485648526447 0.000000000000 - -0.914855502551 0.000000000000 5.054783638870 + 1.430864887405 0.000000000000 -0.914855502537 + 0.000000000000 6.485648525785 0.000000000000 + -0.914855502537 0.000000000000 5.054783638380 Mulliken analysis of the total density -------------------------------------- @@ -138045,14 +138925,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.143028 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.743772 0.000000 0.182560 2 2 0 0 -2.456809 0.000000 5.009513 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.347704 0.000000 0.865613 2 0 2 0 -5.349017 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.757966 0.000000 1.287797 NWChem Property Module @@ -138068,15 +138948,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.7573997526 A.U. - DMX -0.1430282270 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7437723520 DMZEFC 0.0000000000 + DMX -0.1430282271 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7437723519 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7573997526 A.U. Dipole moment 1.9251326972 Debye(s) DMX -0.3635442388 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.8904950379 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.9251326972 DEBYE(S) @@ -138097,8 +138977,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -138112,7 +138992,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 78.2s + Forming initial guess at 152.4s Loading old vectors from job with title : @@ -138120,7 +139000,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 78.2s + Starting SCF solution at 152.4s @@ -138135,55 +139015,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9404517051 9.53D-02 3.45D-02 73.4 - 2 -75.9410209205 6.50D-03 2.48D-03 73.4 - 3 -75.9410255196 3.26D-05 1.21D-05 73.4 - 4 -75.9410255197 3.71D-08 1.45D-08 73.5 + 1 -75.9404517051 9.53D-02 3.45D-02 149.3 + 2 -75.9410209205 6.50D-03 2.48D-03 149.4 + 3 -75.9410255196 3.26D-05 1.21D-05 149.5 + 4 -75.9410255197 3.71D-08 1.45D-08 149.6 Final RHF results ------------------ - Total SCF energy = -75.941025519722 - One-electron energy = -123.406470132944 - Two-electron energy = 38.061385090402 - Nuclear repulsion energy = 9.404059522820 + Total SCF energy = -75.941025519693 + One-electron energy = -123.406470134262 + Two-electron energy = 38.061385090964 + Nuclear repulsion energy = 9.404059523606 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5402 - 2 -1.3476 - 3 -0.7443 - 4 -0.5209 - 5 -0.4889 - 6 0.1868 - 7 0.3106 - 8 0.9521 - 9 1.1507 - 10 1.1757 - 11 1.2712 - 12 1.3728 - 13 1.4863 - 14 2.0138 - 15 2.0811 + 1 -20.5402 + 2 -1.3476 + 3 -0.7443 + 4 -0.5209 + 5 -0.4889 + 6 0.1868 + 7 0.3106 + 8 0.9521 + 9 1.1507 + 10 1.1757 + 11 1.2712 + 12 1.3728 + 13 1.4863 + 14 2.0138 + 15 2.0811 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.347574D+00 - MO Center= 1.4D-01, -5.6D-14, -2.7D-02, r^2= 4.8D-01 + MO Center= 1.4D-01, 3.4D-14, -2.7D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475636 1 O s 6 0.421492 1 O s 1 -0.211118 1 O s 18 0.189517 3 H s Vector 3 Occ=2.000000D+00 E=-7.443057D-01 - MO Center= -1.5D-01, -1.5D-14, -4.7D-02, r^2= 7.6D-01 + MO Center= -1.5D-01, 1.5D-14, -4.7D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.498716 1 O px 7 0.279910 1 O px @@ -138191,20 +139071,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.165819 1 O s Vector 4 Occ=2.000000D+00 E=-5.208736D-01 - MO Center= -4.2D-02, 2.0D-13, 1.5D-01, r^2= 7.1D-01 + MO Center= -4.2D-02, -6.2D-14, 1.5D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.577638 1 O pz 9 0.446028 1 O pz 6 0.253715 1 O s Vector 5 Occ=2.000000D+00 E=-4.889182D-01 - MO Center= 2.2D-02, 8.2D-14, 8.2D-02, r^2= 6.0D-01 + MO Center= 2.2D-02, 2.6D-14, 8.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637876 1 O py 8 0.513496 1 O py Vector 6 Occ=0.000000D+00 E= 1.868056D-01 - MO Center= -7.5D-01, -6.3D-15, -4.4D-01, r^2= 2.2D+00 + MO Center= -7.5D-01, -1.6D-14, -4.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.235161 1 O s 17 -1.227985 2 H s @@ -138221,7 +139101,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.264810 1 O px Vector 8 Occ=0.000000D+00 E= 9.520575D-01 - MO Center= -8.0D-01, -9.6D-14, -4.1D-01, r^2= 1.1D+00 + MO Center= -8.0D-01, 1.4D-14, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.143448 2 H s 17 -1.029901 2 H s @@ -138230,7 +139110,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.170219 1 O s Vector 9 Occ=0.000000D+00 E= 1.150679D+00 - MO Center= -1.8D-01, 2.5D-13, 4.2D-01, r^2= 1.1D+00 + MO Center= -1.8D-01, -1.5D-13, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.946547 1 O pz 5 -0.788720 1 O pz @@ -138240,13 +139120,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.176847 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.175746D+00 - MO Center= 1.3D-02, -4.7D-13, 9.6D-02, r^2= 1.1D+00 + MO Center= 1.3D-02, 3.0D-13, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035316 1 O py 4 -0.963752 1 O py Vector 11 Occ=0.000000D+00 E= 1.271151D+00 - MO Center= 3.2D-01, 5.3D-14, 2.0D-01, r^2= 1.0D+00 + MO Center= 3.2D-01, -8.2D-14, 2.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.088540 1 O s 7 1.042845 1 O px @@ -138256,7 +139136,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.272806 2 H s 17 -0.171268 2 H s Vector 12 Occ=0.000000D+00 E= 1.372846D+00 - MO Center= -2.8D-01, 1.2D-13, -1.2D-01, r^2= 1.3D+00 + MO Center= -2.8D-01, -8.0D-14, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.438555 1 O s 2 -1.065322 1 O s @@ -138266,7 +139146,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.298592 1 O dzz 13 -0.276966 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.486312D+00 - MO Center= 6.4D-01, 3.2D-14, -1.5D-01, r^2= 1.0D+00 + MO Center= 6.4D-01, -3.5D-15, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.470326 1 O s 19 -1.593290 3 H s @@ -138276,13 +139156,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.325110 1 O dzz 5 0.265285 1 O pz Vector 14 Occ=0.000000D+00 E= 2.013820D+00 - MO Center= 7.0D-03, 3.7D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= 7.0D-03, -1.1D-14, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.717143 1 O dxy 14 -0.224713 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.081121D+00 - MO Center= 9.6D-03, -2.7D-14, 1.3D-01, r^2= 6.2D-01 + MO Center= 9.6D-03, 3.6D-14, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.979511 1 O dzz 13 -0.679624 1 O dyy @@ -138295,9 +139175,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.183073444780 0.000000000000 -0.897200957528 - 0.000000000000 6.601416135149 0.000000000000 - -0.897200957528 0.000000000000 5.418342690370 + 1.183073444640 0.000000000000 -0.897200957498 + 0.000000000000 6.601416134166 0.000000000000 + -0.897200957498 0.000000000000 5.418342689526 Mulliken analysis of the total density -------------------------------------- @@ -138313,17 +139193,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.161657 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.692596 0.000000 0.255584 2 2 0 0 -2.228909 0.000000 5.370249 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.360861 0.000000 0.850116 2 0 2 0 -5.361553 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.880621 0.000000 1.069516 NWChem Property Module @@ -138340,15 +139220,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7112118283 A.U. DMX -0.1616569477 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6925960554 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7112118283 A.U. Dipole moment 1.8077338164 Debye(s) - DMX -0.4108940816 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7604168838 DMZEFC 0.0000000000 + DMX -0.4108940817 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.7604168837 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.8077338164 DEBYE(S) @@ -138368,8 +139248,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -138383,7 +139263,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 78.4s + Forming initial guess at 152.7s Loading old vectors from job with title : @@ -138391,7 +139271,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 78.4s + Starting SCF solution at 152.7s @@ -138406,55 +139286,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9367121282 9.79D-02 3.43D-02 73.5 - 2 -75.9373278961 7.48D-03 3.17D-03 73.5 - 3 -75.9373355341 3.85D-05 1.64D-05 73.6 - 4 -75.9373355343 3.91D-08 2.01D-08 73.6 + 1 -75.9367121282 9.79D-02 3.43D-02 149.6 + 2 -75.9373278961 7.48D-03 3.17D-03 149.7 + 3 -75.9373355341 3.85D-05 1.64D-05 149.8 + 4 -75.9373355342 3.91D-08 2.01D-08 149.9 Final RHF results ------------------ - Total SCF energy = -75.937335534256 - One-electron energy = -123.251153508377 - Two-electron energy = 38.016691726972 - Nuclear repulsion energy = 9.297126247149 + Total SCF energy = -75.937335534230 + One-electron energy = -123.251153510082 + Two-electron energy = 38.016691727690 + Nuclear repulsion energy = 9.297126248162 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5360 - 2 -1.3366 - 3 -0.7441 - 4 -0.5081 - 5 -0.4841 - 6 0.1808 - 7 0.3099 - 8 0.9292 - 9 1.1629 - 10 1.1789 - 11 1.2852 - 12 1.3779 - 13 1.4801 - 14 2.0138 - 15 2.0948 + 1 -20.5360 + 2 -1.3366 + 3 -0.7441 + 4 -0.5081 + 5 -0.4841 + 6 0.1808 + 7 0.3099 + 8 0.9292 + 9 1.1629 + 10 1.1789 + 11 1.2852 + 12 1.3779 + 13 1.4801 + 14 2.0138 + 15 2.0948 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.336649D+00 - MO Center= 1.4D-01, -5.6D-14, -1.5D-02, r^2= 4.9D-01 + MO Center= 1.4D-01, 3.5D-14, -1.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475802 1 O s 6 0.427763 1 O s 1 -0.211515 1 O s 18 0.185045 3 H s Vector 3 Occ=2.000000D+00 E=-7.440549D-01 - MO Center= -1.5D-01, -1.5D-14, -4.2D-02, r^2= 7.7D-01 + MO Center= -1.5D-01, 1.5D-14, -4.2D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496812 1 O px 7 0.281231 1 O px @@ -138462,20 +139342,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.157306 1 O s Vector 4 Occ=2.000000D+00 E=-5.080974D-01 - MO Center= -3.6D-02, 2.3D-13, 1.4D-01, r^2= 7.0D-01 + MO Center= -3.6D-02, -7.3D-14, 1.4D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.585561 1 O pz 9 0.459394 1 O pz 6 0.236823 1 O s Vector 5 Occ=2.000000D+00 E=-4.840861D-01 - MO Center= 2.2D-02, 4.3D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 2.2D-02, 3.5D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636420 1 O py 8 0.515143 1 O py Vector 6 Occ=0.000000D+00 E= 1.808266D-01 - MO Center= -7.8D-01, -4.1D-15, -3.9D-01, r^2= 2.2D+00 + MO Center= -7.8D-01, -1.4D-14, -3.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.222077 1 O s 17 -1.218618 2 H s @@ -138484,7 +139364,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.161258 1 O px Vector 7 Occ=0.000000D+00 E= 3.098897D-01 - MO Center= 8.5D-01, -4.2D-14, -3.9D-01, r^2= 2.4D+00 + MO Center= 8.5D-01, -4.4D-14, -3.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.926191 3 H s 6 -0.969489 1 O s @@ -138492,7 +139372,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.263090 1 O px Vector 8 Occ=0.000000D+00 E= 9.292029D-01 - MO Center= -7.7D-01, -1.1D-13, -3.9D-01, r^2= 1.2D+00 + MO Center= -7.7D-01, 2.5D-14, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.105193 2 H s 17 -1.020212 2 H s @@ -138501,7 +139381,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.159702 1 O dxz 9 0.152059 1 O pz Vector 9 Occ=0.000000D+00 E= 1.162895D+00 - MO Center= -1.3D-01, 4.5D-13, 4.1D-01, r^2= 1.1D+00 + MO Center= -1.3D-01, -2.3D-13, 4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.952933 1 O pz 5 -0.845652 1 O pz @@ -138511,13 +139391,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.175328 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.178897D+00 - MO Center= 1.3D-02, -6.9D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= 1.3D-02, 3.9D-13, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034539 1 O py 4 -0.964730 1 O py Vector 11 Occ=0.000000D+00 E= 1.285155D+00 - MO Center= 1.8D-01, 1.1D-13, 5.7D-02, r^2= 1.2D+00 + MO Center= 1.8D-01, -1.2D-13, 5.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.468819 1 O s 18 -0.986190 3 H s @@ -138527,7 +139407,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.336246 2 H s 9 -0.241451 1 O pz Vector 12 Occ=0.000000D+00 E= 1.377914D+00 - MO Center= -2.3D-01, 9.7D-14, 7.9D-03, r^2= 1.3D+00 + MO Center= -2.3D-01, -5.7D-14, 7.9D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.001880 1 O s 7 -1.252073 1 O px @@ -138537,7 +139417,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.395266 1 O dxx 16 -0.332069 2 H s Vector 13 Occ=0.000000D+00 E= 1.480062D+00 - MO Center= 6.5D-01, 2.9D-14, -9.9D-02, r^2= 1.1D+00 + MO Center= 6.5D-01, -3.8D-15, -9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.434596 1 O s 19 -1.589231 3 H s @@ -138547,13 +139427,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.298259 1 O pz 5 0.204487 1 O pz Vector 14 Occ=0.000000D+00 E= 2.013801D+00 - MO Center= 7.7D-03, 3.8D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= 7.7D-03, -1.2D-14, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.724604 1 O dxy 14 -0.157892 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.094798D+00 - MO Center= 1.1D-02, -2.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.1D-02, 3.5D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.957119 1 O dzz 13 -0.731186 1 O dyy @@ -138566,9 +139446,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.959887137427 0.000000000000 -0.879546412641 - 0.000000000000 6.754682605084 0.000000000000 - -0.879546412641 0.000000000000 5.794795467657 + 0.959887137316 0.000000000000 -0.879546412596 + 0.000000000000 6.754682603753 0.000000000000 + -0.879546412596 0.000000000000 5.794795466436 Mulliken analysis of the total density -------------------------------------- @@ -138584,17 +139464,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.181563 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.638086 0.000000 0.328608 2 2 0 0 -1.993779 0.000000 5.743779 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.374424 0.000000 0.834619 2 0 2 0 -5.379613 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.997630 0.000000 0.874293 NWChem Property Module @@ -138611,15 +139491,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6634146782 A.U. DMX -0.1815634200 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6380860129 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6380860128 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6634146782 A.U. Dipole moment 1.6862446607 Debye(s) - DMX -0.4614916696 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.6218651284 DMZEFC 0.0000000000 + DMX -0.4614916697 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.6218651283 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.6862446607 DEBYE(S) @@ -138639,8 +139519,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -138654,7 +139534,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 78.5s + Forming initial guess at 153.0s Loading old vectors from job with title : @@ -138662,7 +139542,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 78.5s + Starting SCF solution at 153.0s @@ -138677,84 +139557,84 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9323221777 1.01D-01 3.44D-02 73.7 - 2 -75.9329980549 8.35D-03 4.23D-03 73.7 - 3 -75.9330099070 4.70D-05 2.18D-05 73.7 - 4 -75.9330099072 3.50D-08 1.55D-08 73.8 + 1 -75.9323221777 1.01D-01 3.44D-02 149.9 + 2 -75.9329980549 8.35D-03 4.23D-03 150.0 + 3 -75.9330099070 4.70D-05 2.18D-05 150.1 + 4 -75.9330099071 3.50D-08 1.55D-08 150.2 Final RHF results ------------------ - Total SCF energy = -75.933009907170 - One-electron energy = -123.053191211924 - Two-electron energy = 37.955773133314 - Nuclear repulsion energy = 9.164408171440 + Total SCF energy = -75.933009907142 + One-electron energy = -123.053191213632 + Two-electron energy = 37.955773134064 + Nuclear repulsion energy = 9.164408172425 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5318 - 2 -1.3243 - 3 -0.7405 - 4 -0.4957 - 5 -0.4786 - 6 0.1730 - 7 0.3091 - 8 0.9055 - 9 1.1732 - 10 1.1824 - 11 1.2896 - 12 1.3989 - 13 1.4750 - 14 2.0154 - 15 2.1066 + 1 -20.5318 + 2 -1.3243 + 3 -0.7405 + 4 -0.4957 + 5 -0.4786 + 6 0.1730 + 7 0.3091 + 8 0.9055 + 9 1.1732 + 10 1.1824 + 11 1.2896 + 12 1.3989 + 13 1.4750 + 14 2.0154 + 15 2.1066 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.324257D+00 - MO Center= 1.4D-01, -5.4D-14, -3.2D-03, r^2= 5.0D-01 + MO Center= 1.4D-01, 3.6D-14, -3.2D-03, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475810 1 O s 6 0.434602 1 O s 1 -0.211842 1 O s 18 0.179622 3 H s Vector 3 Occ=2.000000D+00 E=-7.404745D-01 - MO Center= -1.5D-01, -1.6D-14, -3.6D-02, r^2= 7.9D-01 + MO Center= -1.5D-01, 1.5D-14, -3.6D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493982 1 O px 7 0.284015 1 O px 18 0.251429 3 H s 16 -0.217976 2 H s Vector 4 Occ=2.000000D+00 E=-4.956798D-01 - MO Center= -3.0D-02, 2.8D-13, 1.4D-01, r^2= 6.9D-01 + MO Center= -3.0D-02, -8.9D-14, 1.4D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.592672 1 O pz 9 0.472182 1 O pz 6 0.217351 1 O s Vector 5 Occ=2.000000D+00 E=-4.786468D-01 - MO Center= 2.2D-02, -2.0D-14, 7.5D-02, r^2= 6.1D-01 + MO Center= 2.2D-02, 5.1D-14, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634847 1 O py 8 0.516909 1 O py Vector 6 Occ=0.000000D+00 E= 1.730037D-01 - MO Center= -8.1D-01, -2.9D-15, -3.4D-01, r^2= 2.2D+00 + MO Center= -8.1D-01, -1.3D-14, -3.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.205273 1 O s 17 -1.201403 2 H s 19 -0.550568 3 H s 9 -0.308389 1 O pz 7 -0.275803 1 O px 5 -0.166710 1 O pz - 16 -0.158178 2 H s 3 -0.157881 1 O px + 3 -0.157881 1 O px 16 -0.158178 2 H s Vector 7 Occ=0.000000D+00 E= 3.090577D-01 - MO Center= 8.8D-01, -3.8D-14, -3.2D-01, r^2= 2.5D+00 + MO Center= 8.8D-01, -4.4D-14, -3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.900230 3 H s 6 -0.948619 1 O s @@ -138762,7 +139642,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.263066 1 O px Vector 8 Occ=0.000000D+00 E= 9.054989D-01 - MO Center= -7.5D-01, -1.2D-13, -3.6D-01, r^2= 1.3D+00 + MO Center= -7.5D-01, 3.1D-14, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.071375 2 H s 17 -1.015834 2 H s @@ -138770,7 +139650,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.176593 1 O dxx 3 0.155403 1 O px Vector 9 Occ=0.000000D+00 E= 1.173155D+00 - MO Center= -9.3D-02, 8.7D-13, 3.9D-01, r^2= 1.1D+00 + MO Center= -9.3D-02, -3.9D-13, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.960384 1 O pz 5 -0.884124 1 O pz @@ -138780,13 +139660,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.161666 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.182449D+00 - MO Center= 1.3D-02, -1.1D-12, 8.6D-02, r^2= 1.1D+00 + MO Center= 1.3D-02, 5.6D-13, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033697 1 O py 4 -0.965787 1 O py Vector 11 Occ=0.000000D+00 E= 1.289575D+00 - MO Center= -1.8D-03, 1.7D-13, -7.2D-02, r^2= 1.3D+00 + MO Center= -1.8D-03, -1.6D-13, -7.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.694020 1 O s 2 -0.992574 1 O s @@ -138796,7 +139676,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.334209 2 H s 9 -0.325637 1 O pz Vector 12 Occ=0.000000D+00 E= 1.398867D+00 - MO Center= -7.2D-02, 7.0D-14, 7.0D-02, r^2= 1.3D+00 + MO Center= -7.2D-02, -3.2D-14, 7.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.806052 1 O s 7 -1.190134 1 O px @@ -138806,7 +139686,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.398136 1 O pz 19 -0.317537 3 H s Vector 13 Occ=0.000000D+00 E= 1.475042D+00 - MO Center= 6.0D-01, 1.6D-14, 7.4D-03, r^2= 1.2D+00 + MO Center= 6.0D-01, -4.7D-16, 7.4D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.248605 1 O s 19 -1.557934 3 H s @@ -138816,13 +139696,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.193724 3 H s 9 -0.191122 1 O pz Vector 14 Occ=0.000000D+00 E= 2.015436D+00 - MO Center= 8.3D-03, 3.9D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= 8.3D-03, -1.3D-14, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.728867 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106605D+00 - MO Center= 1.1D-02, -1.4D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.1D-02, 3.3D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.935086 1 O dzz 13 -0.770322 1 O dyy @@ -138834,9 +139714,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.761305965519 0.000000000000 -0.861891867890 - 0.000000000000 6.945447936251 0.000000000000 - -0.861891867890 0.000000000000 6.184141970731 + 0.761305965116 0.000000000000 -0.861891867800 + 0.000000000000 6.945447934903 0.000000000000 + -0.861891867800 0.000000000000 6.184141969787 Mulliken analysis of the total density -------------------------------------- @@ -138852,17 +139732,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.202613 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.579770 0.000000 0.401632 2 2 0 0 -1.749500 0.000000 6.130103 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.387974 0.000000 0.819122 2 0 2 0 -5.402745 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.108197 0.000000 0.702130 NWChem Property Module @@ -138878,18 +139758,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.6141541061 A.U. - DMX -0.2026130543 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5797699685 DMZEFC 0.0000000000 + DMX -0.2026130544 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5797699683 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6141541061 A.U. - Dipole moment 1.5610358292 Debye(s) - DMX -0.5149949077 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4736394081 DMZEFC 0.0000000000 + Dipole moment 1.5610358290 Debye(s) + DMX -0.5149949079 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.4736394078 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5610358292 DEBYE(S) + Total dipole 1.5610358290 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -138907,8 +139787,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -138922,7 +139802,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 78.7s + Forming initial guess at 153.4s Loading old vectors from job with title : @@ -138930,7 +139810,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 78.7s + Starting SCF solution at 153.4s @@ -138945,84 +139825,84 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9270598057 1.03D-01 3.55D-02 73.8 - 2 -75.9278052801 9.26D-03 5.36D-03 73.8 - 3 -75.9278231523 6.28D-05 2.72D-05 73.9 - 4 -75.9278231526 4.27D-08 1.75D-08 73.9 + 1 -75.9270598057 1.03D-01 3.55D-02 150.2 + 2 -75.9278052801 9.26D-03 5.36D-03 150.3 + 3 -75.9278231522 6.28D-05 2.72D-05 150.4 + 4 -75.9278231526 4.27D-08 1.75D-08 150.5 Final RHF results ------------------ - Total SCF energy = -75.927823152572 - One-electron energy = -122.818071191738 - Two-electron energy = 37.880805829993 - Nuclear repulsion energy = 9.009442209174 + Total SCF energy = -75.927823152552 + One-electron energy = -122.818071193741 + Two-electron energy = 37.880805830860 + Nuclear repulsion energy = 9.009442210330 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5275 - 2 -1.3106 - 3 -0.7337 - 4 -0.4838 - 5 -0.4726 - 6 0.1635 - 7 0.3080 - 8 0.8837 - 9 1.1816 - 10 1.1864 - 11 1.2847 - 12 1.4155 - 13 1.4873 - 14 2.0188 - 15 2.1170 + 1 -20.5275 + 2 -1.3106 + 3 -0.7337 + 4 -0.4838 + 5 -0.4726 + 6 0.1635 + 7 0.3080 + 8 0.8837 + 9 1.1816 + 10 1.1864 + 11 1.2847 + 12 1.4155 + 13 1.4873 + 14 2.0188 + 15 2.1170 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.310605D+00 - MO Center= 1.4D-01, -4.9D-14, 8.0D-03, r^2= 5.0D-01 + MO Center= 1.4D-01, 3.6D-14, 8.0D-03, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475649 1 O s 6 0.441843 1 O s 1 -0.212115 1 O s 18 0.173483 3 H s Vector 3 Occ=2.000000D+00 E=-7.336958D-01 - MO Center= -1.5D-01, -1.7D-14, -2.8D-02, r^2= 8.1D-01 + MO Center= -1.5D-01, 1.5D-14, -2.8D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490247 1 O px 7 0.288212 1 O px 18 0.249790 3 H s 16 -0.218920 2 H s Vector 4 Occ=2.000000D+00 E=-4.838369D-01 - MO Center= -2.3D-02, 3.6D-13, 1.3D-01, r^2= 6.8D-01 + MO Center= -2.3D-02, -1.2D-13, 1.3D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.599145 1 O pz 9 0.484189 1 O pz 6 0.195283 1 O s Vector 5 Occ=2.000000D+00 E=-4.726287D-01 - MO Center= 2.2D-02, -1.3D-13, 7.2D-02, r^2= 6.1D-01 + MO Center= 2.2D-02, 7.9D-14, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633188 1 O py 8 0.518759 1 O py Vector 6 Occ=0.000000D+00 E= 1.635336D-01 - MO Center= -8.2D-01, -3.5D-15, -3.0D-01, r^2= 2.2D+00 + MO Center= -8.2D-01, -1.1D-14, -3.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.185579 1 O s 17 -1.177190 2 H s 19 -0.539240 3 H s 9 -0.274803 1 O pz 7 -0.268255 1 O px 16 -0.171040 2 H s - 5 -0.154402 1 O pz 3 -0.153880 1 O px + 3 -0.153880 1 O px 5 -0.154402 1 O pz Vector 7 Occ=0.000000D+00 E= 3.080166D-01 - MO Center= 9.0D-01, -3.2D-14, -2.6D-01, r^2= 2.5D+00 + MO Center= 9.0D-01, -4.4D-14, -2.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.867390 3 H s 6 -0.918411 1 O s @@ -139030,7 +139910,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.264877 1 O px Vector 8 Occ=0.000000D+00 E= 8.836604D-01 - MO Center= -7.4D-01, -1.1D-13, -3.2D-01, r^2= 1.3D+00 + MO Center= -7.4D-01, 3.3D-14, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.044401 2 H s 17 -1.017848 2 H s @@ -139038,7 +139918,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.184835 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.181576D+00 - MO Center= -6.1D-02, 1.8D-12, 3.6D-01, r^2= 1.1D+00 + MO Center= -6.1D-02, -7.2D-13, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.969865 1 O pz 5 -0.909681 1 O pz @@ -139047,13 +139927,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.158213 1 O dzz 10 -0.151237 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.186404D+00 - MO Center= 1.3D-02, -2.1D-12, 8.1D-02, r^2= 1.1D+00 + MO Center= 1.3D-02, 9.2D-13, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032807 1 O py 4 -0.966898 1 O py Vector 11 Occ=0.000000D+00 E= 1.284669D+00 - MO Center= -1.2D-01, 1.9D-13, -1.2D-01, r^2= 1.4D+00 + MO Center= -1.2D-01, -2.1D-13, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.702557 1 O s 2 -1.044660 1 O s @@ -139063,7 +139943,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.323523 3 H s 13 -0.287617 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.415484D+00 - MO Center= 2.6D-01, 6.8D-14, -5.3D-02, r^2= 1.4D+00 + MO Center= 2.6D-01, -2.6D-14, -5.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.316980 1 O s 2 -1.155772 1 O s @@ -139073,7 +139953,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.384153 1 O pz 13 -0.378793 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.487275D+00 - MO Center= 3.2D-01, -5.3D-15, 2.2D-01, r^2= 1.3D+00 + MO Center= 3.2D-01, 6.6D-15, 2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.896659 1 O px 6 1.563024 1 O s @@ -139083,13 +139963,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.230919 3 H s 13 -0.181428 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.018832D+00 - MO Center= 8.7D-03, 3.8D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= 8.7D-03, -1.3D-14, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731058 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.117015D+00 - MO Center= 1.2D-02, -3.7D-15, 9.9D-02, r^2= 6.1D-01 + MO Center= 1.2D-02, 3.3D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.915122 1 O dzz 13 -0.799379 1 O dyy @@ -139102,9 +139982,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.587329929057 0.000000000000 -0.844237323276 - 0.000000000000 7.173712128650 0.000000000000 - -0.844237323276 0.000000000000 6.586382199593 + 0.587329928718 0.000000000000 -0.844237323170 + 0.000000000000 7.173712126965 0.000000000000 + -0.844237323170 0.000000000000 6.586382198247 Mulliken analysis of the total density -------------------------------------- @@ -139120,17 +140000,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.224482 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.517242 0.000000 0.474656 2 2 0 0 -1.494677 0.000000 6.529220 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.400966 0.000000 0.803624 2 0 2 0 -5.430350 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.211460 0.000000 0.553026 NWChem Property Module @@ -139145,19 +140025,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5638540452 A.U. + Dipole moment 0.5638540451 A.U. DMX -0.2244819972 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5172419330 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5172419329 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5638540452 A.U. + Total dipole 0.5638540451 A.U. - Dipole moment 1.4331848606 Debye(s) - DMX -0.5705806362 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3147077935 DMZEFC 0.0000000000 + Dipole moment 1.4331848604 Debye(s) + DMX -0.5705806363 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.3147077932 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4331848606 DEBYE(S) + Total dipole 1.4331848604 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -139175,8 +140055,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -139190,7 +140070,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 78.8s + Forming initial guess at 153.7s Loading old vectors from job with title : @@ -139198,7 +140078,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 78.8s + Starting SCF solution at 153.7s @@ -139213,75 +140093,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9207224979 1.06D-01 4.08D-02 73.9 - 2 -75.9215428903 1.02D-02 6.51D-03 74.0 - 3 -75.9215690461 7.85D-05 3.15D-05 74.0 - 4 -75.9215690468 6.12D-08 2.78D-08 74.1 + 1 -75.9207224979 1.06D-01 4.08D-02 150.5 + 2 -75.9215428903 1.02D-02 6.51D-03 150.6 + 3 -75.9215690461 7.85D-05 3.15D-05 150.7 + 4 -75.9215690468 6.12D-08 2.78D-08 150.8 Final RHF results ------------------ - Total SCF energy = -75.921569046761 - One-electron energy = -122.551460882535 - Two-electron energy = 37.793846432370 - Nuclear repulsion energy = 8.836045403404 + Total SCF energy = -75.921569046755 + One-electron energy = -122.551460884816 + Two-electron energy = 37.793846433343 + Nuclear repulsion energy = 8.836045404718 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5231 - 2 -1.2959 - 3 -0.7240 - 4 -0.4727 - 5 -0.4661 - 6 0.1527 - 7 0.3067 - 8 0.8650 - 9 1.1887 - 10 1.1907 - 11 1.2747 - 12 1.4077 - 13 1.5287 - 14 2.0240 - 15 2.1264 + 1 -20.5231 + 2 -1.2959 + 3 -0.7240 + 4 -0.4727 + 5 -0.4661 + 6 0.1527 + 7 0.3067 + 8 0.8650 + 9 1.1887 + 10 1.1907 + 11 1.2747 + 12 1.4077 + 13 1.5287 + 14 2.0240 + 15 2.1264 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.295944D+00 - MO Center= 1.3D-01, -3.8D-14, 1.8D-02, r^2= 5.1D-01 + MO Center= 1.3D-01, 3.5D-14, 1.8D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475319 1 O s 6 0.449375 1 O s 1 -0.212354 1 O s 18 0.166872 3 H s Vector 3 Occ=2.000000D+00 E=-7.239681D-01 - MO Center= -1.4D-01, -1.8D-14, -1.9D-02, r^2= 8.4D-01 + MO Center= -1.4D-01, 1.5D-14, -1.9D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.485616 1 O px 7 0.293566 1 O px 18 0.247661 3 H s 16 -0.219129 2 H s Vector 4 Occ=2.000000D+00 E=-4.727486D-01 - MO Center= -1.5D-02, 5.2D-13, 1.2D-01, r^2= 6.7D-01 + MO Center= -1.5D-02, -1.7D-13, 1.2D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.605070 1 O pz 9 0.495183 1 O pz 6 0.170598 1 O s Vector 5 Occ=2.000000D+00 E=-4.661034D-01 - MO Center= 2.1D-02, -3.5D-13, 6.9D-02, r^2= 6.1D-01 + MO Center= 2.1D-02, 1.4D-13, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631489 1 O py 8 0.520640 1 O py Vector 6 Occ=0.000000D+00 E= 1.526839D-01 - MO Center= -8.3D-01, -6.8D-15, -2.5D-01, r^2= 2.2D+00 + MO Center= -8.3D-01, -8.6D-15, -2.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.163213 1 O s 17 -1.147343 2 H s @@ -139289,7 +140169,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.239025 1 O pz 16 -0.184169 2 H s Vector 7 Occ=0.000000D+00 E= 3.066927D-01 - MO Center= 9.0D-01, -2.4D-14, -2.0D-01, r^2= 2.6D+00 + MO Center= 9.0D-01, -4.4D-14, -2.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.827881 3 H s 6 -0.879757 1 O s @@ -139297,15 +140177,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.268520 1 O px Vector 8 Occ=0.000000D+00 E= 8.650445D-01 - MO Center= -7.4D-01, -7.4D-14, -2.8D-01, r^2= 1.4D+00 + MO Center= -7.4D-01, 2.7D-14, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.024520 2 H s 16 -1.023918 2 H s + 16 -1.023918 2 H s 17 1.024520 2 H s 18 -0.514781 3 H s 7 0.345664 1 O px 10 -0.190388 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.188662D+00 - MO Center= -3.7D-02, 4.6D-12, 3.3D-01, r^2= 1.1D+00 + MO Center= -3.7D-02, -1.8D-12, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.980936 1 O pz 5 -0.927835 1 O pz @@ -139313,23 +140193,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.192328 1 O px Vector 10 Occ=0.000000D+00 E= 1.190734D+00 - MO Center= 1.3D-02, -4.8D-12, 7.7D-02, r^2= 1.1D+00 + MO Center= 1.3D-02, 2.0D-12, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031893 1 O py 4 -0.968031 1 O py Vector 11 Occ=0.000000D+00 E= 1.274735D+00 - MO Center= -1.7D-01, 1.4D-13, -1.2D-01, r^2= 1.4D+00 + MO Center= -1.7D-01, -2.4D-13, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.603099 1 O s 2 -1.035865 1 O s 17 -0.790959 2 H s 18 -0.689547 3 H s 3 0.560014 1 O px 10 -0.488822 1 O dxx 16 0.336517 2 H s 13 -0.293929 1 O dyy - 15 -0.288036 1 O dzz 9 -0.287387 1 O pz + 9 -0.287387 1 O pz 15 -0.288036 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.407712D+00 - MO Center= 4.8D-01, 3.8D-14, -9.8D-02, r^2= 1.3D+00 + MO Center= 4.8D-01, -2.0D-14, -9.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.634233 1 O s 2 -1.263250 1 O s @@ -139339,7 +140219,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.314017 1 O dxx 9 -0.307567 1 O pz Vector 13 Occ=0.000000D+00 E= 1.528741D+00 - MO Center= 1.0D-01, -5.5D-15, 3.0D-01, r^2= 1.3D+00 + MO Center= 1.0D-01, 9.6D-15, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.986972 1 O px 19 -1.000043 3 H s @@ -139349,13 +140229,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.273856 1 O s Vector 14 Occ=0.000000D+00 E= 2.023999D+00 - MO Center= 9.1D-03, 3.7D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 9.1D-03, -1.4D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731869 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.126440D+00 - MO Center= 1.2D-02, 9.6D-15, 9.0D-02, r^2= 6.1D-01 + MO Center= 1.2D-02, 2.8D-14, 9.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.897929 1 O dzz 13 -0.820242 1 O dyy @@ -139368,9 +140248,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.437959028040 0.000000000000 -0.826582778798 - 0.000000000000 7.439475182281 0.000000000000 - -0.826582778798 0.000000000000 7.001516154242 + 0.437959027762 0.000000000000 -0.826582778677 + 0.000000000000 7.439475180233 0.000000000000 + -0.826582778677 0.000000000000 7.001516152471 Mulliken analysis of the total density -------------------------------------- @@ -139386,17 +140266,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.246616 0.000000 -0.217748 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.450214 0.000000 0.547680 2 2 0 0 -1.228909 0.000000 6.941131 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.412751 0.000000 0.788127 2 0 2 0 -5.461738 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.306514 0.000000 0.426980 NWChem Property Module @@ -139411,19 +140291,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5133347516 A.U. + Dipole moment 0.5133347515 A.U. DMX -0.2466163690 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4502143198 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4502143197 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5133347516 A.U. + Total dipole 0.5133347515 A.U. - Dipole moment 1.3047766539 Debye(s) - DMX -0.6268410228 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1443393066 DMZEFC 0.0000000000 + Dipole moment 1.3047766537 Debye(s) + DMX -0.6268410230 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1443393063 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3047766539 DEBYE(S) + Total dipole 1.3047766537 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -139441,8 +140321,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -139456,7 +140336,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 79.0s + Forming initial guess at 154.0s Loading old vectors from job with title : @@ -139464,7 +140344,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 79.0s + Starting SCF solution at 154.0s @@ -139479,57 +140359,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7594674097 1.35D+00 5.97D-01 74.1 - 2 -75.8856302582 4.50D-01 1.65D-01 74.1 - 3 -75.8988557566 1.65D-01 5.85D-02 74.1 - 4 -75.9012730608 6.70D-03 2.45D-03 74.1 - 5 -75.9012775854 4.53D-05 2.02D-05 74.2 - 6 -75.9012775858 8.01D-08 3.63D-08 74.2 + 1 -75.7594674097 1.35D+00 5.97D-01 150.8 + 2 -75.8856302582 4.50D-01 1.65D-01 150.9 + 3 -75.8988557566 1.65D-01 5.85D-02 150.9 + 4 -75.9012730609 6.70D-03 2.45D-03 150.9 + 5 -75.9012775855 4.53D-05 2.02D-05 151.0 + 6 -75.9012775858 8.01D-08 3.63D-08 151.1 Final RHF results ------------------ - Total SCF energy = -75.901277585781 - One-electron energy = -121.980157473665 - Two-electron energy = 37.297397599624 - Nuclear repulsion energy = 8.781482288260 + Total SCF energy = -75.901277585811 + One-electron energy = -121.980157471424 + Two-electron energy = 37.297397598639 + Nuclear repulsion energy = 8.781482286975 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5924 - 2 -1.3636 - 3 -0.6666 - 4 -0.5581 - 5 -0.5119 - 6 0.1327 - 7 0.2925 - 8 0.8910 - 9 1.0927 - 10 1.1563 - 11 1.1655 - 12 1.3408 - 13 1.4544 - 14 2.0273 - 15 2.0568 + 1 -20.5924 + 2 -1.3636 + 3 -0.6666 + 4 -0.5581 + 5 -0.5119 + 6 0.1327 + 7 0.2925 + 8 0.8910 + 9 1.0927 + 10 1.1563 + 11 1.1655 + 12 1.3408 + 13 1.4544 + 14 2.0273 + 15 2.0568 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.363577D+00 - MO Center= 6.0D-02, -4.5D-14, -1.0D-01, r^2= 4.9D-01 + MO Center= 6.0D-02, 4.3D-14, -1.0D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465596 1 O s 6 0.430376 1 O s 1 -0.205518 1 O s 18 0.182705 3 H s Vector 3 Occ=2.000000D+00 E=-6.666059D-01 - MO Center= -2.8D-03, 6.3D-14, 1.3D-01, r^2= 7.2D-01 + MO Center= -2.8D-03, 1.9D-14, 1.3D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.471573 1 O pz 6 0.412821 1 O s @@ -139537,20 +140417,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.211474 1 O s 3 -0.185346 1 O px Vector 4 Occ=2.000000D+00 E=-5.581384D-01 - MO Center= -1.6D-01, -9.8D-15, -1.5D-01, r^2= 9.2D-01 + MO Center= -1.6D-01, -8.3D-15, -1.5D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503476 1 O px 7 0.354174 1 O px 17 -0.283940 2 H s 16 -0.249139 2 H s Vector 5 Occ=2.000000D+00 E=-5.119215D-01 - MO Center= 2.1D-02, 1.4D-13, 1.3D-01, r^2= 5.9D-01 + MO Center= 2.1D-02, -8.1D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649077 1 O py 8 0.500966 1 O py Vector 6 Occ=0.000000D+00 E= 1.326957D-01 - MO Center= -4.3D-01, -1.1D-14, -8.0D-01, r^2= 1.8D+00 + MO Center= -4.3D-01, -2.0D-14, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.014548 2 H s 6 -0.800456 1 O s @@ -139559,7 +140439,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.214561 1 O px 16 0.160073 2 H s Vector 7 Occ=0.000000D+00 E= 2.925006D-01 - MO Center= 4.6D-01, -2.2D-14, -8.5D-01, r^2= 2.0D+00 + MO Center= 4.6D-01, -4.4D-14, -8.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.117385 3 H s 17 -1.018564 2 H s @@ -139567,7 +140447,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.371569 1 O pz 3 -0.269054 1 O px Vector 8 Occ=0.000000D+00 E= 8.910262D-01 - MO Center= -6.9D-01, -1.1D-15, -8.0D-01, r^2= 1.3D+00 + MO Center= -6.9D-01, -5.0D-15, -8.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.356133 2 H s 16 -1.110010 2 H s @@ -139577,7 +140457,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.233200 3 H s Vector 9 Occ=0.000000D+00 E= 1.092741D+00 - MO Center= -1.6D-01, -2.6D-14, 5.3D-01, r^2= 1.4D+00 + MO Center= -1.6D-01, 4.1D-14, 5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.976439 1 O s 2 -1.080659 1 O s @@ -139587,13 +140467,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.332857 1 O dzz 7 -0.290757 1 O px Vector 10 Occ=0.000000D+00 E= 1.156336D+00 - MO Center= 1.7D-02, -9.6D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= 1.7D-02, 2.6D-12, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040926 1 O py 4 -0.956379 1 O py Vector 11 Occ=0.000000D+00 E= 1.165510D+00 - MO Center= 3.7D-01, 8.6D-13, -7.4D-02, r^2= 8.8D-01 + MO Center= 3.7D-01, -2.5D-12, -7.4D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.019724 3 H s 6 -0.958843 1 O s @@ -139603,7 +140483,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.201292 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.340774D+00 - MO Center= 3.0D-02, 1.7D-15, 4.6D-02, r^2= 1.3D+00 + MO Center= 3.0D-02, 3.4D-15, 4.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.173877 1 O px 19 -0.970352 3 H s @@ -139611,7 +140491,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.498255 3 H s 9 0.269782 1 O pz Vector 13 Occ=0.000000D+00 E= 1.454388D+00 - MO Center= 1.3D-01, -1.6D-14, -2.2D-01, r^2= 1.4D+00 + MO Center= 1.3D-01, -4.6D-14, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.816213 1 O s 9 -1.446401 1 O pz @@ -139621,13 +140501,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.305091 1 O dxx 12 -0.200673 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.027280D+00 - MO Center= 1.3D-02, -4.9D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= 1.3D-02, 2.8D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.701328 1 O dyz 11 -0.315906 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.056832D+00 - MO Center= 1.4D-02, 5.0D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 1.4D-02, -2.3D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.988385 1 O dxx 13 -0.582162 1 O dyy @@ -139636,13 +140516,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.289802201359 0.000000000000 -1.333934503800 - 0.000000000000 7.472169696995 0.000000000000 - -1.333934503800 0.000000000000 2.182367495636 + 5.289802202409 0.000000000000 -1.333934503976 + 0.000000000000 7.472169699012 0.000000000000 + -1.333934503976 0.000000000000 2.182367496603 Mulliken analysis of the total density -------------------------------------- @@ -139658,7 +140538,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.036017 0.000000 -0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -139668,7 +140548,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.338763 0.000000 1.247382 2 0 2 0 -5.487723 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.367994 0.000000 4.766387 NWChem Property Module @@ -139681,7 +140561,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1180810093 A.U. DMX -0.0360165486 DMXEFC 0.0000000000 @@ -139691,7 +140571,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 1.1180810093 A.U. Dipole moment 2.8418999369 Debye(s) - DMX -0.0915456272 DMXEFC 0.0000000000 + DMX -0.0915456271 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.8404250825 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -139713,8 +140593,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -139728,7 +140608,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 79.2s + Forming initial guess at 154.3s Loading old vectors from job with title : @@ -139736,7 +140616,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 79.2s + Starting SCF solution at 154.3s @@ -139751,55 +140631,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9092416926 1.33D-01 7.14D-02 74.3 - 2 -75.9107784487 1.19D-02 6.75D-03 74.3 - 3 -75.9108029317 7.46D-05 5.04D-05 74.3 - 4 -75.9108029325 7.17D-08 2.91D-08 74.4 + 1 -75.9092416926 1.33D-01 7.14D-02 151.2 + 2 -75.9107784488 1.19D-02 6.75D-03 151.2 + 3 -75.9108029318 7.46D-05 5.04D-05 151.3 + 4 -75.9108029325 7.17D-08 2.91D-08 151.4 Final RHF results ------------------ - Total SCF energy = -75.910802932458 - One-electron energy = -122.322953335346 - Two-electron energy = 37.455908748568 - Nuclear repulsion energy = 8.956241654319 + Total SCF energy = -75.910802932489 + One-electron energy = -122.322953333181 + Two-electron energy = 37.455908747615 + Nuclear repulsion energy = 8.956241653077 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5870 - 2 -1.3713 - 3 -0.6658 - 4 -0.5698 - 5 -0.5117 - 6 0.1421 - 7 0.2971 - 8 0.8927 - 9 1.0985 - 10 1.1574 - 11 1.2017 - 12 1.3692 - 13 1.4694 - 14 2.0265 - 15 2.0412 + 1 -20.5870 + 2 -1.3713 + 3 -0.6658 + 4 -0.5698 + 5 -0.5117 + 6 0.1421 + 7 0.2971 + 8 0.8927 + 9 1.0985 + 10 1.1574 + 11 1.2017 + 12 1.3692 + 13 1.4694 + 14 2.0265 + 15 2.0412 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.371271D+00 - MO Center= 7.0D-02, -4.6D-14, -1.1D-01, r^2= 4.8D-01 + MO Center= 7.0D-02, 4.4D-14, -1.1D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465992 1 O s 6 0.423095 1 O s 1 -0.205661 1 O s 18 0.187386 3 H s Vector 3 Occ=2.000000D+00 E=-6.657621D-01 - MO Center= -5.1D-04, 5.9D-14, 1.6D-01, r^2= 6.7D-01 + MO Center= -5.1D-04, 2.0D-14, 1.6D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.470170 1 O pz 6 0.401909 1 O s @@ -139807,7 +140687,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.236614 1 O px 2 0.199984 1 O s Vector 4 Occ=2.000000D+00 E=-5.697960D-01 - MO Center= -1.7D-01, 4.2D-17, -1.6D-01, r^2= 9.2D-01 + MO Center= -1.7D-01, -1.3D-14, -1.6D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.472826 1 O px 7 0.330492 1 O px @@ -139815,13 +140695,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.159371 1 O pz Vector 5 Occ=2.000000D+00 E=-5.116954D-01 - MO Center= 2.1D-02, 1.4D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.1D-02, -7.8D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648173 1 O py 8 0.501905 1 O py Vector 6 Occ=0.000000D+00 E= 1.420989D-01 - MO Center= -4.6D-01, -1.3D-14, -8.0D-01, r^2= 1.8D+00 + MO Center= -4.6D-01, -1.9D-14, -8.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.038328 2 H s 6 -0.862363 1 O s @@ -139830,7 +140710,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.215029 1 O px 16 0.153801 2 H s Vector 7 Occ=0.000000D+00 E= 2.970828D-01 - MO Center= 4.9D-01, -2.6D-14, -8.3D-01, r^2= 2.0D+00 + MO Center= 4.9D-01, -4.4D-14, -8.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.104086 3 H s 6 -1.019497 1 O s @@ -139838,7 +140718,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.352807 1 O pz 3 -0.273336 1 O px Vector 8 Occ=0.000000D+00 E= 8.926708D-01 - MO Center= -6.8D-01, 1.8D-15, -7.1D-01, r^2= 1.4D+00 + MO Center= -6.8D-01, -7.6D-15, -7.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.302935 2 H s 16 -1.079212 2 H s @@ -139848,7 +140728,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.240813 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.098497D+00 - MO Center= -1.7D-01, -5.2D-14, 5.7D-01, r^2= 1.3D+00 + MO Center= -1.7D-01, 1.0D-13, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.007338 1 O s 2 -1.085438 1 O s @@ -139858,13 +140738,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.348058 3 H s 7 -0.288983 1 O px Vector 10 Occ=0.000000D+00 E= 1.157413D+00 - MO Center= 1.7D-02, -8.1D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.7D-02, 2.6D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040508 1 O py 4 -0.956969 1 O py Vector 11 Occ=0.000000D+00 E= 1.201726D+00 - MO Center= 3.1D-01, 2.3D-14, -2.9D-02, r^2= 9.5D-01 + MO Center= 3.1D-01, -2.3D-13, -2.9D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.939782 3 H s 7 -0.762907 1 O px @@ -139874,7 +140754,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.197103 2 H s Vector 12 Occ=0.000000D+00 E= 1.369215D+00 - MO Center= 9.9D-02, -6.6D-15, -4.3D-02, r^2= 1.2D+00 + MO Center= 9.9D-02, 1.9D-14, -4.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.095802 1 O px 19 -1.049880 3 H s @@ -139884,7 +140764,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 0.155543 1 O dzz 2 -0.153367 1 O s Vector 13 Occ=0.000000D+00 E= 1.469421D+00 - MO Center= 1.2D-01, -2.1D-14, -2.2D-01, r^2= 1.4D+00 + MO Center= 1.2D-01, -5.2D-14, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.007355 1 O s 9 -1.463447 1 O pz @@ -139894,13 +140774,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.283284 1 O px 18 -0.233220 3 H s Vector 14 Occ=0.000000D+00 E= 2.026522D+00 - MO Center= 1.1D-02, -4.8D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.1D-02, 2.9D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.676280 1 O dyz 11 -0.429415 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.041151D+00 - MO Center= 1.4D-02, 4.6D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.4D-02, -2.4D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.999611 1 O dxx 13 -0.501393 1 O dyy @@ -139910,13 +140790,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.795959403104 0.000000000000 -1.312356725917 - 0.000000000000 7.212948693374 0.000000000000 - -1.312356725917 0.000000000000 2.416989290270 + 4.795959404135 0.000000000000 -1.312356726076 + 0.000000000000 7.212948695208 0.000000000000 + -1.312356726076 0.000000000000 2.416989291073 Mulliken analysis of the total density -------------------------------------- @@ -139932,7 +140812,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.039890 0.000000 -0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -139942,7 +140822,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.335406 0.000000 1.228441 2 0 2 0 -5.461831 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.505942 0.000000 4.317515 NWChem Property Module @@ -139955,17 +140835,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0958953147 A.U. - DMX -0.0398895938 DMXEFC 0.0000000000 + DMX -0.0398895937 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.0951691016 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0958953147 A.U. Dipole moment 2.7855090999 Debye(s) - DMX -0.1013900005 DMXEFC 0.0000000000 + DMX -0.1013900004 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.7836632363 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -139987,8 +140867,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -140002,7 +140882,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 79.3s + Forming initial guess at 154.6s Loading old vectors from job with title : @@ -140010,7 +140890,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 79.3s + Starting SCF solution at 154.6s @@ -140025,55 +140905,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9163955762 1.26D-01 6.94D-02 74.4 - 2 -75.9176827606 9.48D-03 4.80D-03 74.4 - 3 -75.9176962706 5.79D-05 3.31D-05 74.5 - 4 -75.9176962710 5.00D-08 1.96D-08 74.5 + 1 -75.9163955762 1.26D-01 6.94D-02 151.5 + 2 -75.9176827606 9.48D-03 4.80D-03 151.5 + 3 -75.9176962706 5.79D-05 3.31D-05 151.6 + 4 -75.9176962710 5.00D-08 1.96D-08 151.7 Final RHF results ------------------ - Total SCF energy = -75.917696270952 - One-electron energy = -122.644475275965 - Two-electron energy = 37.604888715050 - Nuclear repulsion energy = 9.121890289963 + Total SCF energy = -75.917696270983 + One-electron energy = -122.644475273926 + Two-electron energy = 37.604888714151 + Nuclear repulsion energy = 9.121890288792 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5816 - 2 -1.3778 - 3 -0.6673 - 4 -0.5795 - 5 -0.5112 - 6 0.1513 - 7 0.3013 - 8 0.8944 - 9 1.1032 - 10 1.1586 - 11 1.2289 - 12 1.4040 - 13 1.4854 - 14 2.0232 - 15 2.0265 + 1 -20.5816 + 2 -1.3778 + 3 -0.6673 + 4 -0.5795 + 5 -0.5112 + 6 0.1513 + 7 0.3013 + 8 0.8944 + 9 1.1032 + 10 1.1586 + 11 1.2289 + 12 1.4040 + 13 1.4854 + 14 2.0232 + 15 2.0265 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.377761D+00 - MO Center= 8.1D-02, -4.8D-14, -1.0D-01, r^2= 4.7D-01 + MO Center= 8.1D-02, 4.5D-14, -1.0D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466850 1 O s 6 0.415715 1 O s 1 -0.205953 1 O s 18 0.192261 3 H s Vector 3 Occ=2.000000D+00 E=-6.672825D-01 - MO Center= -8.4D-03, 5.0D-14, 1.6D-01, r^2= 6.4D-01 + MO Center= -8.4D-03, 2.1D-14, 1.6D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.450002 1 O pz 6 0.383390 1 O s @@ -140082,7 +140962,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.171043 1 O px Vector 4 Occ=2.000000D+00 E=-5.794685D-01 - MO Center= -1.7D-01, 1.5D-14, -1.4D-01, r^2= 9.3D-01 + MO Center= -1.7D-01, -1.9D-14, -1.4D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.427870 1 O px 7 0.298779 1 O px @@ -140090,13 +140970,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.239716 1 O pz 9 0.199333 1 O pz Vector 5 Occ=2.000000D+00 E=-5.112412D-01 - MO Center= 2.2D-02, 1.4D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.2D-02, -7.5D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647374 1 O py 8 0.502746 1 O py Vector 6 Occ=0.000000D+00 E= 1.512644D-01 - MO Center= -4.8D-01, -1.5D-14, -7.9D-01, r^2= 1.8D+00 + MO Center= -4.8D-01, -1.9D-14, -7.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.062649 2 H s 6 -0.923105 1 O s @@ -140105,7 +140985,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.213780 1 O px Vector 7 Occ=0.000000D+00 E= 3.013499D-01 - MO Center= 5.2D-01, -3.1D-14, -8.1D-01, r^2= 2.1D+00 + MO Center= 5.2D-01, -4.4D-14, -8.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.095769 3 H s 6 -1.046479 1 O s @@ -140113,17 +140993,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.331798 1 O pz 3 -0.275676 1 O px Vector 8 Occ=0.000000D+00 E= 8.944386D-01 - MO Center= -6.6D-01, 2.8D-15, -6.3D-01, r^2= 1.4D+00 + MO Center= -6.6D-01, -8.9D-15, -6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.240881 2 H s 16 -1.056155 2 H s 6 -0.669722 1 O s 18 0.397085 3 H s 9 0.362709 1 O pz 19 -0.287425 3 H s - 12 -0.238372 1 O dxz 5 -0.237728 1 O pz + 5 -0.237728 1 O pz 12 -0.238372 1 O dxz 2 0.228709 1 O s 7 -0.171136 1 O px Vector 9 Occ=0.000000D+00 E= 1.103155D+00 - MO Center= -1.8D-01, -5.7D-14, 5.7D-01, r^2= 1.3D+00 + MO Center= -1.8D-01, 1.2D-13, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.963682 1 O s 2 -1.062134 1 O s @@ -140133,13 +141013,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.340408 2 H s 7 -0.302215 1 O px Vector 10 Occ=0.000000D+00 E= 1.158579D+00 - MO Center= 1.7D-02, -9.1D-15, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.7D-02, 2.8D-14, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040149 1 O py 4 -0.957480 1 O py Vector 11 Occ=0.000000D+00 E= 1.228947D+00 - MO Center= 2.3D-01, -2.6D-14, 2.9D-02, r^2= 1.0D+00 + MO Center= 2.3D-01, -3.9D-14, 2.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.949209 1 O px 18 -0.828851 3 H s @@ -140149,7 +141029,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.161300 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.404005D+00 - MO Center= 2.1D-01, -1.0D-14, -1.4D-01, r^2= 1.1D+00 + MO Center= 2.1D-01, 4.0D-14, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.161523 3 H s 7 -1.003249 1 O px @@ -140159,7 +141039,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.224406 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.485366D+00 - MO Center= 7.3D-02, -2.9D-14, -2.1D-01, r^2= 1.4D+00 + MO Center= 7.3D-02, -5.3D-14, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.159410 1 O s 9 -1.466048 1 O pz @@ -140169,7 +141049,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.352539 3 H s 7 0.228155 1 O px Vector 14 Occ=0.000000D+00 E= 2.023213D+00 - MO Center= 1.4D-02, 2.7D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.4D-02, -1.7D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.998932 1 O dxx 15 -0.544314 1 O dzz @@ -140177,7 +141057,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.165930 1 O s Vector 15 Occ=0.000000D+00 E= 2.026532D+00 - MO Center= 8.9D-03, -3.2D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 8.9D-03, 2.1D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.632713 1 O dyz 11 -0.573340 1 O dxy @@ -140185,13 +141065,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.326721740294 0.000000000000 -1.290778948171 - 0.000000000000 6.991226550985 0.000000000000 - -1.290778948171 0.000000000000 2.664504810691 + 4.326721741303 0.000000000000 -1.290778948312 + 0.000000000000 6.991226552610 0.000000000000 + -1.290778948312 0.000000000000 2.664504811307 Mulliken analysis of the total density -------------------------------------- @@ -140207,7 +141087,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.047276 0.000000 -0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -140217,7 +141097,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.336891 0.000000 1.209500 2 0 2 0 -5.435096 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.646884 0.000000 3.891702 NWChem Property Module @@ -140230,19 +141110,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0679318656 A.U. + Dipole moment 1.0679318657 A.U. DMX -0.0472755806 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0668849465 DMZEFC 0.0000000000 + DMZ -1.0668849466 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0679318656 A.U. + Total dipole 1.0679318657 A.U. Dipole moment 2.7144325647 Debye(s) - DMX -0.1201634484 DMXEFC 0.0000000000 + DMX -0.1201634483 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7117715416 DMZEFC 0.0000000000 + DMZ -2.7117715417 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.7144325647 DEBYE(S) @@ -140262,8 +141142,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -140277,7 +141157,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 79.5s + Forming initial guess at 154.9s Loading old vectors from job with title : @@ -140285,7 +141165,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 79.5s + Starting SCF solution at 154.9s @@ -140300,55 +141180,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9207619763 1.19D-01 6.30D-02 74.6 - 2 -75.9218458470 7.56D-03 3.07D-03 74.6 - 3 -75.9218531287 4.91D-05 2.22D-05 74.6 - 4 -75.9218531290 4.06D-08 1.79D-08 74.7 + 1 -75.9207619763 1.19D-01 6.30D-02 151.8 + 2 -75.9218458470 7.56D-03 3.07D-03 151.8 + 3 -75.9218531288 4.91D-05 2.22D-05 151.9 + 4 -75.9218531290 4.06D-08 1.79D-08 152.0 Final RHF results ------------------ - Total SCF energy = -75.921853128992 - One-electron energy = -122.937307186394 - Two-electron energy = 37.741497584460 - Nuclear repulsion energy = 9.273956472941 + Total SCF energy = -75.921853129029 + One-electron energy = -122.937307185015 + Two-electron energy = 37.741497583863 + Nuclear repulsion energy = 9.273956472122 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5762 - 2 -1.3829 - 3 -0.6723 - 4 -0.5853 - 5 -0.5105 - 6 0.1598 - 7 0.3050 - 8 0.8986 - 9 1.1070 - 10 1.1598 - 11 1.2464 - 12 1.4390 - 13 1.5000 - 14 2.0051 - 15 2.0270 + 1 -20.5762 + 2 -1.3829 + 3 -0.6723 + 4 -0.5853 + 5 -0.5105 + 6 0.1598 + 7 0.3050 + 8 0.8986 + 9 1.1070 + 10 1.1598 + 11 1.2464 + 12 1.4390 + 13 1.5000 + 14 2.0051 + 15 2.0270 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.382893D+00 - MO Center= 9.2D-02, -4.9D-14, -1.0D-01, r^2= 4.6D-01 + MO Center= 9.2D-02, 4.5D-14, -1.0D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467990 1 O s 6 0.408641 1 O s 1 -0.206370 1 O s 18 0.197145 3 H s Vector 3 Occ=2.000000D+00 E=-6.722788D-01 - MO Center= -3.0D-02, 3.6D-14, 1.3D-01, r^2= 6.4D-01 + MO Center= -3.0D-02, 2.2D-14, 1.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.407381 1 O pz 3 -0.365823 1 O px @@ -140357,7 +141237,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.162095 1 O s Vector 4 Occ=2.000000D+00 E=-5.852765D-01 - MO Center= -1.6D-01, 3.4D-14, -9.1D-02, r^2= 9.2D-01 + MO Center= -1.6D-01, -2.3D-14, -9.1D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.366487 1 O px 5 0.325663 1 O pz @@ -140366,13 +141246,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.189018 1 O s Vector 5 Occ=2.000000D+00 E=-5.105107D-01 - MO Center= 2.3D-02, 1.4D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 2.3D-02, -7.2D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646651 1 O py 8 0.503523 1 O py Vector 6 Occ=0.000000D+00 E= 1.598113D-01 - MO Center= -5.0D-01, -1.7D-14, -7.7D-01, r^2= 1.9D+00 + MO Center= -5.0D-01, -1.9D-14, -7.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.087371 2 H s 6 -0.981060 1 O s @@ -140381,7 +141261,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.211337 1 O px Vector 7 Occ=0.000000D+00 E= 3.050270D-01 - MO Center= 5.5D-01, -3.6D-14, -7.8D-01, r^2= 2.1D+00 + MO Center= 5.5D-01, -4.3D-14, -7.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.090483 3 H s 6 -1.069924 1 O s @@ -140389,33 +141269,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.309004 1 O pz 3 -0.276248 1 O px Vector 8 Occ=0.000000D+00 E= 8.986134D-01 - MO Center= -6.6D-01, 3.1D-15, -5.5D-01, r^2= 1.4D+00 + MO Center= -6.6D-01, -1.0D-14, -5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.180494 2 H s 16 -1.044293 2 H s 6 -0.671907 1 O s 18 0.424501 3 H s 9 0.373303 1 O pz 12 -0.234533 1 O dxz - 5 -0.230280 1 O pz 19 -0.230077 3 H s - 7 -0.229856 1 O px 2 0.213360 1 O s + 5 -0.230280 1 O pz 7 -0.229856 1 O px + 19 -0.230077 3 H s 2 0.213360 1 O s Vector 9 Occ=0.000000D+00 E= 1.107008D+00 - MO Center= -2.0D-01, -5.1D-14, 5.7D-01, r^2= 1.3D+00 + MO Center= -2.0D-01, 1.4D-13, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.882188 1 O s 2 -1.026833 1 O s 9 0.690581 1 O pz 5 -0.514505 1 O pz 13 -0.384152 1 O dyy 17 -0.384129 2 H s - 15 -0.358418 1 O dzz 18 0.349596 3 H s - 10 -0.348252 1 O dxx 7 -0.329843 1 O px + 15 -0.358418 1 O dzz 10 -0.348252 1 O dxx + 18 0.349596 3 H s 7 -0.329843 1 O px Vector 10 Occ=0.000000D+00 E= 1.159833D+00 - MO Center= 1.7D-02, 5.6D-15, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.7D-02, -3.5D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039829 1 O py 4 -0.957936 1 O py Vector 11 Occ=0.000000D+00 E= 1.246382D+00 - MO Center= 1.7D-01, -3.3D-14, 7.4D-02, r^2= 1.1D+00 + MO Center= 1.7D-01, -1.4D-15, 7.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.082663 1 O px 18 -0.742197 3 H s @@ -140425,7 +141305,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.184151 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.438954D+00 - MO Center= 3.4D-01, -5.3D-15, -2.2D-01, r^2= 1.0D+00 + MO Center= 3.4D-01, 4.6D-14, -2.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.318878 3 H s 6 -1.079112 1 O s @@ -140435,7 +141315,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.292293 1 O dyy 12 0.224884 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.499984D+00 - MO Center= 8.6D-03, -3.9D-14, -2.0D-01, r^2= 1.3D+00 + MO Center= 8.6D-03, -4.7D-14, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.208430 1 O s 9 -1.430450 1 O pz @@ -140445,14 +141325,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.417032 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.005106D+00 - MO Center= 1.5D-02, 2.4D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.5D-02, -1.5D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.977388 1 O dxx 15 -0.658273 1 O dzz 13 -0.273844 1 O dyy 12 -0.271324 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.026997D+00 - MO Center= 6.5D-03, -3.1D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 6.5D-03, 2.1D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.556634 1 O dyz 11 -0.756116 1 O dxy @@ -140460,13 +141340,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.882089212929 0.000000000000 -1.269201170562 - 0.000000000000 6.807003269829 0.000000000000 - -1.269201170562 0.000000000000 2.924914056899 + 3.882089213173 0.000000000000 -1.269201170648 + 0.000000000000 6.807003270934 0.000000000000 + -1.269201170648 0.000000000000 2.924914057761 Mulliken analysis of the total density -------------------------------------- @@ -140482,7 +141362,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.057519 0.000000 -0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -140492,7 +141372,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.341909 0.000000 1.190559 2 0 2 0 -5.409203 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.789014 0.000000 3.488947 NWChem Property Module @@ -140505,7 +141385,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0359198547 A.U. DMX -0.0575187497 DMXEFC 0.0000000000 @@ -140514,12 +141394,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0359198547 A.U. - Dipole moment 2.6330655340 Debye(s) + Dipole moment 2.6330655339 Debye(s) DMX -0.1461991840 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.6290035954 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6330655340 DEBYE(S) + Total dipole 2.6330655339 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -140537,8 +141417,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -140552,7 +141432,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 79.6s + Forming initial guess at 155.2s Loading old vectors from job with title : @@ -140560,7 +141440,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 79.6s + Starting SCF solution at 155.2s @@ -140575,55 +141455,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9225431446 1.12D-01 5.38D-02 74.7 - 2 -75.9234642233 6.29D-03 2.69D-03 74.7 - 3 -75.9234684454 8.12D-06 4.29D-06 74.8 - 4 -75.9234684454 2.96D-08 1.12D-08 74.8 + 1 -75.9225431447 1.12D-01 5.38D-02 152.1 + 2 -75.9234642233 6.29D-03 2.69D-03 152.1 + 3 -75.9234684454 8.12D-06 4.29D-06 152.2 + 4 -75.9234684454 2.96D-08 1.12D-08 152.3 Final RHF results ------------------ - Total SCF energy = -75.923468445414 - One-electron energy = -123.194142852685 - Two-electron energy = 37.862890865608 - Nuclear repulsion energy = 9.407783541663 + Total SCF energy = -75.923468445449 + One-electron energy = -123.194142851496 + Two-electron energy = 37.862890865092 + Nuclear repulsion energy = 9.407783540955 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5709 - 2 -1.3865 - 3 -0.6810 - 4 -0.5862 - 5 -0.5095 - 6 0.1674 - 7 0.3080 - 8 0.9060 - 9 1.1102 - 10 1.1612 - 11 1.2567 - 12 1.4681 - 13 1.5088 - 14 1.9910 - 15 2.0274 + 1 -20.5709 + 2 -1.3865 + 3 -0.6810 + 4 -0.5862 + 5 -0.5095 + 6 0.1674 + 7 0.3080 + 8 0.9060 + 9 1.1102 + 10 1.1612 + 11 1.2567 + 12 1.4681 + 13 1.5088 + 14 1.9910 + 15 2.0274 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.386509D+00 - MO Center= 1.0D-01, -5.0D-14, -9.7D-02, r^2= 4.6D-01 + MO Center= 1.0D-01, 4.6D-14, -9.7D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469237 1 O s 6 0.402414 1 O s 1 -0.206892 1 O s 18 0.201759 3 H s Vector 3 Occ=2.000000D+00 E=-6.810454D-01 - MO Center= -6.1D-02, 2.2D-14, 8.4D-02, r^2= 6.6D-01 + MO Center= -6.1D-02, 2.1D-14, 8.4D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.419055 1 O px 5 -0.350166 1 O pz @@ -140631,22 +141511,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.241982 1 O px 9 -0.183133 1 O pz Vector 4 Occ=2.000000D+00 E=-5.862339D-01 - MO Center= -1.4D-01, 5.3D-14, -3.1D-02, r^2= 9.0D-01 + MO Center= -1.4D-01, -2.6D-14, -3.1D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.400299 1 O pz 9 0.301573 1 O pz 3 0.297849 1 O px 16 -0.248150 2 H s - 6 0.230391 1 O s 17 -0.214918 2 H s - 7 0.213957 1 O px + 6 0.230391 1 O s 7 0.213957 1 O px + 17 -0.214918 2 H s Vector 5 Occ=2.000000D+00 E=-5.094650D-01 - MO Center= 2.3D-02, 1.4D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 2.3D-02, -6.9D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645965 1 O py 8 0.504277 1 O py Vector 6 Occ=0.000000D+00 E= 1.674325D-01 - MO Center= -5.3D-01, -1.7D-14, -7.4D-01, r^2= 1.9D+00 + MO Center= -5.3D-01, -1.9D-14, -7.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.112179 2 H s 6 -1.034197 1 O s @@ -140655,7 +141535,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.208192 1 O px Vector 7 Occ=0.000000D+00 E= 3.079584D-01 - MO Center= 5.8D-01, -4.1D-14, -7.5D-01, r^2= 2.1D+00 + MO Center= 5.8D-01, -4.2D-14, -7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.086816 3 H s 6 -1.090091 1 O s @@ -140663,7 +141543,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.285040 1 O pz 3 -0.275229 1 O px Vector 8 Occ=0.000000D+00 E= 9.060197D-01 - MO Center= -6.6D-01, 3.1D-15, -4.9D-01, r^2= 1.4D+00 + MO Center= -6.6D-01, -1.2D-14, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.126586 2 H s 16 -1.043888 2 H s @@ -140673,7 +141553,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.203595 1 O s 19 -0.168009 3 H s Vector 9 Occ=0.000000D+00 E= 1.110170D+00 - MO Center= -2.2D-01, -4.0D-14, 5.6D-01, r^2= 1.3D+00 + MO Center= -2.2D-01, 1.3D-13, 5.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.772258 1 O s 2 -0.983602 1 O s @@ -140683,13 +141563,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.351312 1 O dzz 10 -0.328667 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.161181D+00 - MO Center= 1.6D-02, -3.4D-15, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.6D-02, -4.4D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039523 1 O py 4 -0.958363 1 O py Vector 11 Occ=0.000000D+00 E= 1.256677D+00 - MO Center= 1.5D-01, -2.9D-14, 1.1D-01, r^2= 1.2D+00 + MO Center= 1.5D-01, 1.2D-14, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.175339 1 O px 18 -0.697828 3 H s @@ -140699,7 +141579,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.177581 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.468128D+00 - MO Center= 4.5D-01, 7.8D-15, -2.9D-01, r^2= 9.7D-01 + MO Center= 4.5D-01, 2.6D-14, -2.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.828701 1 O s 19 -1.514097 3 H s @@ -140709,7 +141589,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.343140 1 O dyy 17 0.299105 2 H s Vector 13 Occ=0.000000D+00 E= 1.508804D+00 - MO Center= -5.8D-02, -4.6D-14, -1.9D-01, r^2= 1.2D+00 + MO Center= -5.8D-02, -2.5D-14, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.047120 1 O s 9 -1.319197 1 O pz @@ -140719,14 +141599,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.334597 1 O pz 3 0.271396 1 O px Vector 14 Occ=0.000000D+00 E= 1.991030D+00 - MO Center= 1.5D-02, 9.9D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.5D-02, -7.9D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.926540 1 O dxx 15 -0.774554 1 O dzz 12 -0.220162 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.027363D+00 - MO Center= 4.2D-03, -2.0D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 4.2D-03, 1.5D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.428507 1 O dyz 11 -0.977120 1 O dxy @@ -140734,13 +141614,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.462061821010 0.000000000000 -1.247623393088 - 0.000000000000 6.660278849905 0.000000000000 - -1.247623393088 0.000000000000 3.198217028895 + 3.462061821266 0.000000000000 -1.247623393157 + 0.000000000000 6.660278850811 0.000000000000 + -1.247623393157 0.000000000000 3.198217029545 Mulliken analysis of the total density -------------------------------------- @@ -140756,7 +141636,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.070012 0.000000 -0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -140766,7 +141646,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.349425 0.000000 1.171618 2 0 2 0 -5.385591 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.931005 0.000000 3.109252 NWChem Property Module @@ -140779,7 +141659,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0011369775 A.U. DMX -0.0700115307 DMXEFC 0.0000000000 @@ -140789,7 +141669,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 1.0011369775 A.U. Dipole moment 2.5446556105 Debye(s) - DMX -0.1779529061 DMXEFC 0.0000000000 + DMX -0.1779529060 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.5384256812 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -140811,8 +141691,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -140826,7 +141706,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 79.8s + Forming initial guess at 155.5s Loading old vectors from job with title : @@ -140834,7 +141714,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 79.8s + Starting SCF solution at 155.5s @@ -140849,55 +141729,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9221951836 1.05D-01 4.38D-02 74.8 - 2 -75.9229892021 5.69D-03 2.35D-03 74.9 - 3 -75.9229922253 2.91D-05 1.18D-05 74.9 - 4 -75.9229922254 2.24D-08 9.98D-09 75.0 + 1 -75.9221951836 1.05D-01 4.38D-02 152.4 + 2 -75.9229892021 5.69D-03 2.35D-03 152.4 + 3 -75.9229922253 2.91D-05 1.18D-05 152.5 + 4 -75.9229922255 2.24D-08 9.98D-09 152.6 Final RHF results ------------------ - Total SCF energy = -75.922992225427 - One-electron energy = -123.408178836456 - Two-electron energy = 37.966433944922 - Nuclear repulsion energy = 9.518752666107 + Total SCF energy = -75.922992225456 + One-electron energy = -123.408178835514 + Two-electron energy = 37.966433944512 + Nuclear repulsion energy = 9.518752665546 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5658 - 2 -1.3885 - 3 -0.6925 - 4 -0.5828 - 5 -0.5081 - 6 0.1739 - 7 0.3101 - 8 0.9166 - 9 1.1126 - 10 1.1626 - 11 1.2621 - 12 1.4878 - 13 1.5083 - 14 1.9859 - 15 2.0269 + 1 -20.5658 + 2 -1.3885 + 3 -0.6925 + 4 -0.5828 + 5 -0.5081 + 6 0.1739 + 7 0.3101 + 8 0.9166 + 9 1.1126 + 10 1.1626 + 11 1.2621 + 12 1.4878 + 13 1.5083 + 14 1.9859 + 15 2.0269 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.388455D+00 - MO Center= 1.2D-01, -5.1D-14, -9.1D-02, r^2= 4.6D-01 + MO Center= 1.2D-01, 4.7D-14, -9.1D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470443 1 O s 6 0.397584 1 O s 1 -0.207494 1 O s 18 0.205794 3 H s Vector 3 Occ=2.000000D+00 E=-6.925310D-01 - MO Center= -9.2D-02, 1.1D-14, 4.1D-02, r^2= 6.8D-01 + MO Center= -9.2D-02, 1.9D-14, 4.1D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.453944 1 O px 5 -0.292714 1 O pz @@ -140905,7 +141785,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.260456 1 O px Vector 4 Occ=2.000000D+00 E=-5.827680D-01 - MO Center= -1.1D-01, 6.9D-14, 2.5D-02, r^2= 8.6D-01 + MO Center= -1.1D-01, -2.7D-14, 2.5D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.454999 1 O pz 9 0.336549 1 O pz @@ -140914,13 +141794,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.174301 1 O px 2 0.154070 1 O s Vector 5 Occ=2.000000D+00 E=-5.080662D-01 - MO Center= 2.4D-02, 1.4D-13, 1.0D-01, r^2= 5.9D-01 + MO Center= 2.4D-02, -6.7D-14, 1.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645278 1 O py 8 0.505049 1 O py Vector 6 Occ=0.000000D+00 E= 1.738758D-01 - MO Center= -5.6D-01, -1.7D-14, -7.1D-01, r^2= 2.0D+00 + MO Center= -5.6D-01, -1.9D-14, -7.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.136573 2 H s 6 -1.080346 1 O s @@ -140929,7 +141809,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.204781 1 O px Vector 7 Occ=0.000000D+00 E= 3.100957D-01 - MO Center= 6.2D-01, -4.5D-14, -7.2D-01, r^2= 2.2D+00 + MO Center= 6.2D-01, -4.1D-14, -7.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.083850 3 H s 6 -1.107507 1 O s @@ -140937,7 +141817,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.272812 1 O px 9 0.260614 1 O pz Vector 8 Occ=0.000000D+00 E= 9.166410D-01 - MO Center= -6.8D-01, 2.5D-15, -4.3D-01, r^2= 1.4D+00 + MO Center= -6.8D-01, -1.3D-14, -4.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.083277 2 H s 16 -1.054998 2 H s @@ -140947,7 +141827,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.199601 1 O s Vector 9 Occ=0.000000D+00 E= 1.112639D+00 - MO Center= -2.4D-01, -2.0D-14, 5.3D-01, r^2= 1.3D+00 + MO Center= -2.4D-01, 9.6D-14, 5.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.632380 1 O s 2 -0.932053 1 O s @@ -140957,13 +141837,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.340184 1 O dzz 10 -0.305729 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.162637D+00 - MO Center= 1.6D-02, -3.0D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.6D-02, -7.8D-15, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039207 1 O py 4 -0.958791 1 O py Vector 11 Occ=0.000000D+00 E= 1.262145D+00 - MO Center= 1.5D-01, -2.6D-14, 1.4D-01, r^2= 1.2D+00 + MO Center= 1.5D-01, 1.0D-14, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.244038 1 O px 18 -0.691645 3 H s @@ -140973,7 +141853,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.176410 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.487850D+00 - MO Center= 4.8D-01, 2.4D-14, -3.8D-01, r^2= 1.1D+00 + MO Center= 4.8D-01, -4.4D-14, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.055294 1 O s 19 -1.740161 3 H s @@ -140983,24 +141863,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.354537 1 O dyy 15 -0.320935 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.508253D+00 - MO Center= -5.4D-02, -4.5D-14, -1.5D-01, r^2= 1.0D+00 + MO Center= -5.4D-02, 3.5D-14, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.085086 1 O s 9 -0.956028 1 O pz 18 -0.859573 3 H s 2 -0.637814 1 O s 3 0.570970 1 O px 16 -0.522826 2 H s - 10 -0.423650 1 O dxx 15 -0.374127 1 O dzz - 7 -0.372757 1 O px 17 -0.354859 2 H s + 10 -0.423650 1 O dxx 7 -0.372757 1 O px + 15 -0.374127 1 O dzz 17 -0.354859 2 H s Vector 14 Occ=0.000000D+00 E= 1.985921D+00 - MO Center= 1.4D-02, -4.4D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.4D-02, 4.1D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.877001 1 O dzz 10 -0.845205 1 O dxx 12 0.155203 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.026931D+00 - MO Center= 2.9D-03, -4.3D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 2.9D-03, 7.4D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.238129 1 O dyz 11 -1.209630 1 O dxy @@ -141008,13 +141888,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.066639564535 0.000000000000 -1.226045615752 - 0.000000000000 6.551053291213 0.000000000000 - -1.226045615752 0.000000000000 3.484413726678 + 3.066639564802 0.000000000000 -1.226045615802 + 0.000000000000 6.551053291894 0.000000000000 + -1.226045615802 0.000000000000 3.484413727092 Mulliken analysis of the total density -------------------------------------- @@ -141040,7 +141920,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.358743 0.000000 1.152677 2 0 2 0 -5.365446 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.071917 0.000000 2.752616 NWChem Property Module @@ -141053,7 +141933,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9644647559 A.U. DMX -0.0842687941 DMXEFC 0.0000000000 @@ -141063,7 +141943,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 0.9644647559 A.U. Dipole moment 2.4514434160 Debye(s) - DMX -0.2141915287 DMXEFC 0.0000000000 + DMX -0.2141915286 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.4420681422 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -141085,8 +141965,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -141100,7 +141980,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 79.9s + Forming initial guess at 155.8s Loading old vectors from job with title : @@ -141108,7 +141988,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 79.9s + Starting SCF solution at 155.8s @@ -141123,55 +142003,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9203466815 1.00D-01 3.50D-02 75.0 - 2 -75.9210462676 5.59D-03 2.02D-03 75.0 - 3 -75.9210490393 1.81D-05 5.68D-06 75.0 - 4 -75.9210490393 1.55D-08 6.39D-09 75.1 + 1 -75.9203466816 1.00D-01 3.50D-02 152.6 + 2 -75.9210462677 5.59D-03 2.02D-03 152.7 + 3 -75.9210490393 1.81D-05 5.68D-06 152.8 + 4 -75.9210490393 1.55D-08 6.39D-09 152.9 Final RHF results ------------------ - Total SCF energy = -75.921049039326 - One-electron energy = -123.573516565891 - Two-electron energy = 38.049891824561 - Nuclear repulsion energy = 9.602575702004 + Total SCF energy = -75.921049039346 + One-electron energy = -123.573516565254 + Two-electron energy = 38.049891824280 + Nuclear repulsion energy = 9.602575701627 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5609 - 2 -1.3886 - 3 -0.7051 - 4 -0.5760 - 5 -0.5063 - 6 0.1789 - 7 0.3115 - 8 0.9297 - 9 1.1144 - 10 1.1642 - 11 1.2644 - 12 1.4825 - 13 1.5132 - 14 1.9920 - 15 2.0253 + 1 -20.5609 + 2 -1.3886 + 3 -0.7051 + 4 -0.5760 + 5 -0.5063 + 6 0.1789 + 7 0.3115 + 8 0.9297 + 9 1.1144 + 10 1.1642 + 11 1.2644 + 12 1.4825 + 13 1.5132 + 14 1.9920 + 15 2.0253 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.388587D+00 - MO Center= 1.3D-01, -5.2D-14, -8.3D-02, r^2= 4.6D-01 + MO Center= 1.3D-01, 4.7D-14, -8.3D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471511 1 O s 6 0.394588 1 O s - 18 0.208961 3 H s 1 -0.208147 1 O s + 1 -0.208147 1 O s 18 0.208961 3 H s Vector 3 Occ=2.000000D+00 E=-7.050923D-01 - MO Center= -1.2D-01, 4.0D-15, 8.2D-03, r^2= 7.0D-01 + MO Center= -1.2D-01, 1.7D-14, 8.2D-03, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474559 1 O px 7 0.269390 1 O px @@ -141179,7 +142059,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.242966 1 O pz 16 -0.153522 2 H s Vector 4 Occ=2.000000D+00 E=-5.759740D-01 - MO Center= -9.7D-02, 8.2D-14, 6.7D-02, r^2= 8.3D-01 + MO Center= -9.7D-02, -2.9D-14, 6.7D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.492672 1 O pz 9 0.362212 1 O pz @@ -141188,13 +142068,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.155051 1 O s Vector 5 Occ=2.000000D+00 E=-5.062741D-01 - MO Center= 2.5D-02, 1.4D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 2.5D-02, -6.5D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644546 1 O py 8 0.505884 1 O py Vector 6 Occ=0.000000D+00 E= 1.789246D-01 - MO Center= -6.0D-01, -1.6D-14, -6.7D-01, r^2= 2.0D+00 + MO Center= -6.0D-01, -2.0D-14, -6.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.159830 2 H s 6 -1.117542 1 O s @@ -141203,7 +142083,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.201447 1 O px Vector 7 Occ=0.000000D+00 E= 3.114819D-01 - MO Center= 6.6D-01, -4.9D-14, -6.9D-01, r^2= 2.2D+00 + MO Center= 6.6D-01, -4.0D-14, -6.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.080989 3 H s 6 -1.122759 1 O s @@ -141211,7 +142091,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.269228 1 O px 9 0.236393 1 O pz Vector 8 Occ=0.000000D+00 E= 9.296881D-01 - MO Center= -7.1D-01, 8.5D-16, -4.0D-01, r^2= 1.4D+00 + MO Center= -7.1D-01, -1.4D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.077836 2 H s 17 -1.055485 2 H s @@ -141221,7 +142101,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.201970 1 O s Vector 9 Occ=0.000000D+00 E= 1.114407D+00 - MO Center= -2.6D-01, 1.1D-15, 5.1D-01, r^2= 1.2D+00 + MO Center= -2.6D-01, 6.7D-14, 5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.455980 1 O s 2 -0.869351 1 O s @@ -141231,13 +142111,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.324822 1 O dzz 10 -0.278912 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.164228D+00 - MO Center= 1.6D-02, -6.6D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.6D-02, 3.9D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038856 1 O py 4 -0.959251 1 O py Vector 11 Occ=0.000000D+00 E= 1.264394D+00 - MO Center= 1.7D-01, -2.4D-14, 1.7D-01, r^2= 1.2D+00 + MO Center= 1.7D-01, 8.1D-15, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.297495 1 O px 6 0.737365 1 O s @@ -141247,7 +142127,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.168823 2 H s Vector 12 Occ=0.000000D+00 E= 1.482508D+00 - MO Center= 8.2D-02, 1.2D-14, -3.5D-01, r^2= 1.4D+00 + MO Center= 8.2D-02, -1.0D-13, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.724432 1 O s 2 -1.397119 1 O s @@ -141257,7 +142137,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.384402 3 H s 17 -0.263995 2 H s Vector 13 Occ=0.000000D+00 E= 1.513180D+00 - MO Center= 3.7D-01, -9.4D-15, -1.9D-01, r^2= 8.6D-01 + MO Center= 3.7D-01, 6.7D-14, -1.9D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.128757 3 H s 7 -0.821701 1 O px @@ -141267,14 +142147,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.319511 1 O dxz 17 -0.304527 2 H s Vector 14 Occ=0.000000D+00 E= 1.991956D+00 - MO Center= 1.2D-02, -1.7D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.2D-02, 1.7D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.951420 1 O dzz 10 -0.743668 1 O dxx 13 -0.171346 1 O dyy 6 -0.157009 1 O s Vector 15 Occ=0.000000D+00 E= 2.025268D+00 - MO Center= 3.0D-03, 1.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 3.0D-03, 1.5D-16, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.405522 1 O dxy 14 -1.010675 1 O dyz @@ -141286,9 +142166,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.695822443506 0.000000000000 -1.204467838551 - 0.000000000000 6.479326593754 0.000000000000 - -1.204467838551 0.000000000000 3.783504150248 + 2.695822443779 0.000000000000 -1.204467838584 + 0.000000000000 6.479326594183 0.000000000000 + -1.204467838584 0.000000000000 3.783504150404 Mulliken analysis of the total density -------------------------------------- @@ -141314,7 +142194,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.369477 0.000000 1.133736 2 0 2 0 -5.349704 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.211088 0.000000 2.419039 NWChem Property Module @@ -141339,7 +142219,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 2.3548080427 Debye(s) DMX -0.2540875153 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3410596858 DMZEFC 0.0000000000 + DMZ -2.3410596859 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.3548080427 DEBYE(S) @@ -141359,8 +142239,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -141374,7 +142254,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 80.1s + Forming initial guess at 156.2s Loading old vectors from job with title : @@ -141382,7 +142262,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 80.1s + Starting SCF solution at 156.2s @@ -141397,55 +142277,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9176906004 9.75D-02 3.62D-02 75.1 - 2 -75.9183262072 5.62D-03 1.94D-03 75.2 - 3 -75.9183290196 1.40D-05 4.63D-06 75.2 - 4 -75.9183290196 8.19D-08 3.43D-08 75.2 + 1 -75.9176906004 9.75D-02 3.62D-02 152.9 + 2 -75.9183262073 5.62D-03 1.94D-03 153.0 + 3 -75.9183290196 1.40D-05 4.63D-06 153.1 + 4 -75.9183290196 8.19D-08 3.43D-08 153.2 Final RHF results ------------------ - Total SCF energy = -75.918329019640 - One-electron energy = -123.685552098775 - Two-electron energy = 38.111594906741 - Nuclear repulsion energy = 9.655628172394 + Total SCF energy = -75.918329019650 + One-electron energy = -123.685552098501 + Two-electron energy = 38.111594906613 + Nuclear repulsion energy = 9.655628172238 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5562 - 2 -1.3868 - 3 -0.7173 - 4 -0.5668 - 5 -0.5040 - 6 0.1824 - 7 0.3122 - 8 0.9433 - 9 1.1158 - 10 1.1660 - 11 1.2650 - 12 1.4576 - 13 1.5236 - 14 2.0069 - 15 2.0226 + 1 -20.5562 + 2 -1.3868 + 3 -0.7173 + 4 -0.5668 + 5 -0.5040 + 6 0.1824 + 7 0.3122 + 8 0.9433 + 9 1.1158 + 10 1.1660 + 11 1.2650 + 12 1.4576 + 13 1.5236 + 14 2.0069 + 15 2.0226 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.386787D+00 - MO Center= 1.4D-01, -5.3D-14, -7.3D-02, r^2= 4.6D-01 + MO Center= 1.4D-01, 4.8D-14, -7.3D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472396 1 O s 6 0.393655 1 O s 18 0.211024 3 H s 1 -0.208815 1 O s Vector 3 Occ=2.000000D+00 E=-7.172759D-01 - MO Center= -1.4D-01, -5.0D-16, -1.3D-02, r^2= 7.0D-01 + MO Center= -1.4D-01, 1.5D-14, -1.3D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486423 1 O px 7 0.272841 1 O px @@ -141453,7 +142333,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.201804 1 O pz 16 -0.171726 2 H s Vector 4 Occ=2.000000D+00 E=-5.668470D-01 - MO Center= -8.4D-02, 9.3D-14, 9.7D-02, r^2= 8.0D-01 + MO Center= -8.4D-02, -3.2D-14, 9.7D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.519086 1 O pz 9 0.382408 1 O pz @@ -141461,13 +142341,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.163339 2 H s 2 0.151898 1 O s Vector 5 Occ=2.000000D+00 E=-5.040446D-01 - MO Center= 2.5D-02, 1.3D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= 2.5D-02, -6.4D-14, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643731 1 O py 8 0.506823 1 O py Vector 6 Occ=0.000000D+00 E= 1.823837D-01 - MO Center= -6.4D-01, -1.3D-14, -6.3D-01, r^2= 2.1D+00 + MO Center= -6.4D-01, -2.0D-14, -6.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.180939 2 H s 6 -1.144408 1 O s @@ -141476,7 +142356,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.198395 1 O px Vector 7 Occ=0.000000D+00 E= 3.122311D-01 - MO Center= 7.1D-01, -5.3D-14, -6.5D-01, r^2= 2.2D+00 + MO Center= 7.1D-01, -3.9D-14, -6.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.077694 3 H s 6 -1.136139 1 O s @@ -141484,7 +142364,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.264774 1 O px 9 0.212835 1 O pz Vector 8 Occ=0.000000D+00 E= 9.433173D-01 - MO Center= -7.5D-01, -3.5D-15, -3.9D-01, r^2= 1.3D+00 + MO Center= -7.5D-01, -1.4D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.111349 2 H s 17 -1.048216 2 H s @@ -141494,7 +142374,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.210801 1 O s Vector 9 Occ=0.000000D+00 E= 1.115762D+00 - MO Center= -2.8D-01, 1.8D-14, 4.8D-01, r^2= 1.2D+00 + MO Center= -2.8D-01, 3.2D-14, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.238916 1 O s 9 0.869752 1 O pz @@ -141504,13 +142384,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.304433 1 O dzz 10 -0.248944 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165991D+00 - MO Center= 1.6D-02, -9.7D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.6D-02, 1.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038450 1 O py 4 -0.959773 1 O py Vector 11 Occ=0.000000D+00 E= 1.265019D+00 - MO Center= 2.2D-01, -2.2D-14, 2.1D-01, r^2= 1.1D+00 + MO Center= 2.2D-01, -1.2D-15, 2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.337540 1 O px 6 0.995383 1 O s @@ -141520,7 +142400,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.178321 1 O s 10 -0.153437 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.457567D+00 - MO Center= -4.1D-02, 2.1D-14, -3.2D-01, r^2= 1.3D+00 + MO Center= -4.1D-02, -1.0D-13, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.483685 1 O s 2 -1.281616 1 O s @@ -141530,7 +142410,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.386466 1 O dzz 5 0.367111 1 O pz Vector 13 Occ=0.000000D+00 E= 1.523565D+00 - MO Center= 5.0D-01, 5.2D-15, -2.3D-01, r^2= 8.8D-01 + MO Center= 5.0D-01, 3.8D-14, -2.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.693911 1 O s 19 -1.414125 3 H s @@ -141540,14 +142420,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.346623 1 O dxz 9 -0.306243 1 O pz Vector 14 Occ=0.000000D+00 E= 2.006866D+00 - MO Center= 1.0D-02, -2.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.0D-02, 3.0D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.994759 1 O dzz 10 -0.636147 1 O dxx 13 -0.306736 1 O dyy 6 -0.216396 1 O s Vector 15 Occ=0.000000D+00 E= 2.022557D+00 - MO Center= 4.1D-03, 2.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 4.1D-03, -5.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.538949 1 O dxy 14 -0.793226 1 O dyz @@ -141559,9 +142439,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.349610457922 0.000000000000 -1.182890061487 - 0.000000000000 6.445098757527 0.000000000000 - -1.182890061487 0.000000000000 4.095488299605 + 2.349610458198 0.000000000000 -1.182890061502 + 0.000000000000 6.445098757677 0.000000000000 + -1.182890061502 0.000000000000 4.095488299479 Mulliken analysis of the total density -------------------------------------- @@ -141587,7 +142467,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.381456 0.000000 1.114795 2 0 2 0 -5.339063 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.347991 0.000000 2.108522 NWChem Property Module @@ -141609,12 +142489,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8873547202 A.U. - Dipole moment 2.2554477738 Debye(s) + Dipole moment 2.2554477739 Debye(s) DMX -0.2972305913 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2357769647 DMZEFC 0.0000000000 + DMZ -2.2357769648 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2554477738 DEBYE(S) + Total dipole 2.2554477739 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -141632,8 +142512,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -141647,7 +142527,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 80.2s + Forming initial guess at 156.5s Loading old vectors from job with title : @@ -141655,7 +142535,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 80.2s + Starting SCF solution at 156.5s @@ -141670,55 +142550,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9148635728 9.65D-02 3.42D-02 75.3 - 2 -75.9154636866 5.16D-03 1.94D-03 75.3 - 3 -75.9154661065 1.29D-05 4.08D-06 75.3 - 4 -75.9154661065 8.28D-08 3.05D-08 75.4 + 1 -75.9148635728 9.65D-02 3.42D-02 153.2 + 2 -75.9154636866 5.16D-03 1.94D-03 153.3 + 3 -75.9154661064 1.29D-05 4.08D-06 153.4 + 4 -75.9154661065 8.28D-08 3.05D-08 153.4 Final RHF results ------------------ - Total SCF energy = -75.915466106469 - One-electron energy = -123.741309382643 - Two-electron energy = 38.150569441156 - Nuclear repulsion energy = 9.675273835018 + Total SCF energy = -75.915466106461 + One-electron energy = -123.741309382826 + Two-electron energy = 38.150569441247 + Nuclear repulsion energy = 9.675273835118 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5517 - 2 -1.3830 - 3 -0.7280 - 4 -0.5561 - 5 -0.5013 - 6 0.1841 - 7 0.3125 - 8 0.9542 - 9 1.1179 - 10 1.1680 - 11 1.2662 - 12 1.4292 - 13 1.5306 - 14 2.0194 - 15 2.0262 + 1 -20.5517 + 2 -1.3830 + 3 -0.7280 + 4 -0.5561 + 5 -0.5013 + 6 0.1841 + 7 0.3125 + 8 0.9542 + 9 1.1179 + 10 1.1680 + 11 1.2662 + 12 1.4292 + 13 1.5306 + 14 2.0194 + 15 2.0262 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.382971D+00 - MO Center= 1.5D-01, -5.4D-14, -6.3D-02, r^2= 4.6D-01 + MO Center= 1.5D-01, 5.0D-14, -6.3D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473102 1 O s 6 0.394797 1 O s 18 0.211797 3 H s 1 -0.209465 1 O s Vector 3 Occ=2.000000D+00 E=-7.280027D-01 - MO Center= -1.5D-01, -3.4D-15, -2.6D-02, r^2= 7.1D-01 + MO Center= -1.5D-01, 1.4D-14, -2.6D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493164 1 O px 7 0.273614 1 O px @@ -141726,7 +142606,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.184738 2 H s 5 -0.167652 1 O pz Vector 4 Occ=2.000000D+00 E=-5.561156D-01 - MO Center= -7.4D-02, 1.0D-13, 1.2D-01, r^2= 7.7D-01 + MO Center= -7.4D-02, -3.5D-14, 1.2D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.538502 1 O pz 9 0.399707 1 O pz @@ -141734,13 +142614,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.153390 2 H s Vector 5 Occ=2.000000D+00 E=-5.013301D-01 - MO Center= 2.6D-02, 1.3D-13, 9.2D-02, r^2= 6.0D-01 + MO Center= 2.6D-02, -6.3D-14, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642795 1 O py 8 0.507903 1 O py Vector 6 Occ=0.000000D+00 E= 1.840770D-01 - MO Center= -6.9D-01, -1.1D-14, -5.9D-01, r^2= 2.1D+00 + MO Center= -6.9D-01, -2.0D-14, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.198599 2 H s 6 -1.160493 1 O s @@ -141749,15 +142629,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.195660 1 O px Vector 7 Occ=0.000000D+00 E= 3.125013D-01 - MO Center= 7.6D-01, -5.6D-14, -6.0D-01, r^2= 2.2D+00 + MO Center= 7.6D-01, -3.9D-14, -6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.073219 3 H s 6 -1.147280 1 O s - 17 -0.753533 2 H s 7 -0.752416 1 O px + 7 -0.752416 1 O px 17 -0.753533 2 H s 3 -0.259836 1 O px 9 0.190065 1 O pz Vector 8 Occ=0.000000D+00 E= 9.542187D-01 - MO Center= -8.0D-01, -1.2D-14, -4.0D-01, r^2= 1.2D+00 + MO Center= -8.0D-01, -9.6D-15, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.148821 2 H s 17 -1.061914 2 H s @@ -141767,23 +142647,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.161892 1 O px 9 -0.161576 1 O pz Vector 9 Occ=0.000000D+00 E= 1.117912D+00 - MO Center= -2.8D-01, 3.4D-14, 4.6D-01, r^2= 1.2D+00 + MO Center= -2.8D-01, -1.5D-15, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.996109 1 O s 9 0.911452 1 O pz - 7 -0.700787 1 O px 2 -0.700132 1 O s + 2 -0.700132 1 O s 7 -0.700787 1 O px 5 -0.608956 1 O pz 18 0.559660 3 H s - 17 -0.400145 2 H s 15 -0.278563 1 O dzz - 13 -0.277677 1 O dyy 3 0.225394 1 O px + 17 -0.400145 2 H s 13 -0.277677 1 O dyy + 15 -0.278563 1 O dzz 3 0.225394 1 O px Vector 10 Occ=0.000000D+00 E= 1.167973D+00 - MO Center= 1.5D-02, -1.4D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.5D-02, 1.8D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037969 1 O py 4 -0.960382 1 O py Vector 11 Occ=0.000000D+00 E= 1.266226D+00 - MO Center= 2.9D-01, -1.5D-14, 2.6D-01, r^2= 1.1D+00 + MO Center= 2.9D-01, -1.8D-14, 2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.363414 1 O px 6 1.295172 1 O s @@ -141793,7 +142673,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.232525 1 O dxz 10 -0.200146 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.429152D+00 - MO Center= -1.0D-01, 4.3D-14, -3.0D-01, r^2= 1.2D+00 + MO Center= -1.0D-01, -1.2D-13, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.303729 1 O s 2 -1.231244 1 O s @@ -141803,23 +142683,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.368236 2 H s 5 0.353539 1 O pz Vector 13 Occ=0.000000D+00 E= 1.530627D+00 - MO Center= 5.5D-01, 1.1D-14, -2.2D-01, r^2= 9.0D-01 + MO Center= 5.5D-01, 2.2D-14, -2.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.042549 1 O s 19 -1.504149 3 H s 2 -0.964345 1 O s 7 0.887636 1 O px 3 -0.775051 1 O px 18 0.610488 3 H s - 9 -0.379860 1 O pz 5 0.379471 1 O pz + 5 0.379471 1 O pz 9 -0.379860 1 O pz 13 -0.377802 1 O dyy 12 -0.346957 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.019391D+00 - MO Center= 5.6D-03, 2.9D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 5.6D-03, -9.6D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.619727 1 O dxy 14 -0.611941 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.026232D+00 - MO Center= 9.1D-03, -2.5D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 9.1D-03, 3.9D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.012463 1 O dzz 10 -0.531428 1 O dxx @@ -141832,9 +142712,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.028003607783 0.000000000000 -1.161312284559 - 0.000000000000 6.448369782532 0.000000000000 - -1.161312284559 0.000000000000 4.420366174749 + 2.028003607530 0.000000000000 -1.161312284519 + 0.000000000000 6.448369782415 0.000000000000 + -1.161312284519 0.000000000000 4.420366174884 Mulliken analysis of the total density -------------------------------------- @@ -141860,7 +142740,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.394636 0.000000 1.095854 2 0 2 0 -5.334010 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.482111 0.000000 1.821063 NWChem Property Module @@ -141876,18 +142756,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8472821281 A.U. - DMX -0.1351726507 DMXEFC 0.0000000000 + DMX -0.1351726508 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8364301281 DMZEFC 0.0000000000 + DMZ -0.8364301280 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8472821281 A.U. - Dipole moment 2.1535926346 Debye(s) - DMX -0.3435772045 DMXEFC 0.0000000000 + Dipole moment 2.1535926345 Debye(s) + DMX -0.3435772046 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.1260093932 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1535926346 DEBYE(S) + Total dipole 2.1535926345 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -141905,8 +142785,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -141920,7 +142800,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 80.4s + Forming initial guess at 156.7s Loading old vectors from job with title : @@ -141928,7 +142808,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 80.4s + Starting SCF solution at 156.7s @@ -141943,55 +142823,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9123355540 9.70D-02 3.49D-02 75.4 - 2 -75.9129263652 2.93D-03 1.14D-03 75.4 - 3 -75.9129273109 2.92D-06 1.38D-06 75.5 - 4 -75.9129273109 9.52D-08 4.05D-08 75.5 + 1 -75.9123355540 9.70D-02 3.49D-02 153.5 + 2 -75.9129263652 2.93D-03 1.14D-03 153.5 + 3 -75.9129273109 2.92D-06 1.38D-06 153.7 + 4 -75.9129273109 9.52D-08 4.05D-08 153.7 Final RHF results ------------------ - Total SCF energy = -75.912927310894 - One-electron energy = -123.739662590046 - Two-electron energy = 38.166612957823 - Nuclear repulsion energy = 9.660122321329 + Total SCF energy = -75.912927310875 + One-electron energy = -123.739662590581 + Two-electron energy = 38.166612958061 + Nuclear repulsion energy = 9.660122321644 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5472 - 2 -1.3771 - 3 -0.7365 - 4 -0.5443 - 5 -0.4981 - 6 0.1839 - 7 0.3125 - 8 0.9580 - 9 1.1232 - 10 1.1702 - 11 1.2708 - 12 1.4034 - 13 1.5336 - 14 2.0164 - 15 2.0463 + 1 -20.5472 + 2 -1.3771 + 3 -0.7365 + 4 -0.5443 + 5 -0.4981 + 6 0.1839 + 7 0.3125 + 8 0.9580 + 9 1.1232 + 10 1.1702 + 11 1.2708 + 12 1.4034 + 13 1.5336 + 14 2.0164 + 15 2.0463 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.377103D+00 - MO Center= 1.6D-01, -5.5D-14, -5.1D-02, r^2= 4.6D-01 + MO Center= 1.6D-01, 5.1D-14, -5.1D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473658 1 O s 6 0.397847 1 O s 18 0.211153 3 H s 1 -0.210064 1 O s Vector 3 Occ=2.000000D+00 E=-7.365057D-01 - MO Center= -1.6D-01, -5.4D-15, -3.4D-02, r^2= 7.2D-01 + MO Center= -1.6D-01, 1.3D-14, -3.4D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496760 1 O px 7 0.273403 1 O px @@ -141999,20 +142879,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.194233 2 H s Vector 4 Occ=2.000000D+00 E=-5.443196D-01 - MO Center= -6.6D-02, 1.1D-13, 1.3D-01, r^2= 7.5D-01 + MO Center= -6.6D-02, -3.9D-14, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.553489 1 O pz 9 0.415495 1 O pz 6 0.268650 1 O s 16 -0.174682 2 H s Vector 5 Occ=2.000000D+00 E=-4.980825D-01 - MO Center= 2.6D-02, 1.2D-13, 8.9D-02, r^2= 6.0D-01 + MO Center= 2.6D-02, -6.3D-14, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641711 1 O py 8 0.509151 1 O py Vector 6 Occ=0.000000D+00 E= 1.838579D-01 - MO Center= -7.4D-01, -7.4D-15, -5.4D-01, r^2= 2.1D+00 + MO Center= -7.4D-01, -2.0D-14, -5.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.211312 2 H s 6 -1.166464 1 O s @@ -142021,7 +142901,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.193104 1 O px Vector 7 Occ=0.000000D+00 E= 3.124612D-01 - MO Center= 8.1D-01, -5.8D-14, -5.5D-01, r^2= 2.2D+00 + MO Center= 8.1D-01, -3.9D-14, -5.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.066473 3 H s 6 -1.154957 1 O s @@ -142029,7 +142909,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.254893 1 O px 9 0.167849 1 O pz Vector 8 Occ=0.000000D+00 E= 9.579885D-01 - MO Center= -8.5D-01, -2.7D-14, -4.3D-01, r^2= 1.1D+00 + MO Center= -8.5D-01, 1.8D-15, -4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.173686 2 H s 17 -1.084548 2 H s @@ -142038,7 +142918,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.187262 1 O px Vector 9 Occ=0.000000D+00 E= 1.123215D+00 - MO Center= -2.6D-01, 5.2D-14, 4.5D-01, r^2= 1.1D+00 + MO Center= -2.6D-01, -2.6D-14, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.939972 1 O pz 6 0.779701 1 O s @@ -142048,13 +142928,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.240745 1 O dyy 3 0.199415 1 O px Vector 10 Occ=0.000000D+00 E= 1.170225D+00 - MO Center= 1.5D-02, -1.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.5D-02, 2.4D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037401 1 O py 4 -0.961100 1 O py Vector 11 Occ=0.000000D+00 E= 1.270841D+00 - MO Center= 3.4D-01, -3.7D-15, 2.9D-01, r^2= 1.0D+00 + MO Center= 3.4D-01, -3.9D-14, 2.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.607623 1 O s 7 1.374461 1 O px @@ -142064,7 +142944,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.274427 1 O dxz 10 -0.245151 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.403449D+00 - MO Center= -1.6D-01, 6.3D-14, -2.7D-01, r^2= 1.2D+00 + MO Center= -1.6D-01, -1.4D-13, -2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.112935 1 O s 2 -1.195366 1 O s @@ -142074,7 +142954,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.367246 1 O pz 18 -0.356430 3 H s Vector 13 Occ=0.000000D+00 E= 1.533550D+00 - MO Center= 5.8D-01, 1.3D-14, -2.1D-01, r^2= 9.2D-01 + MO Center= 5.8D-01, 1.1D-14, -2.1D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.231068 1 O s 19 -1.545109 3 H s @@ -142084,13 +142964,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.352507 1 O pz 12 -0.335127 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.016395D+00 - MO Center= 7.0D-03, 3.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 7.0D-03, -1.2D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.667194 1 O dxy 14 -0.467681 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.046269D+00 - MO Center= 9.3D-03, -2.3D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 9.3D-03, 4.4D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011639 1 O dzz 13 -0.526615 1 O dyy @@ -142103,9 +142983,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.731001893089 0.000000000000 -1.139734507768 - 0.000000000000 6.489139668769 0.000000000000 - -1.139734507768 0.000000000000 4.758137775680 + 1.731001892875 0.000000000000 -1.139734507710 + 0.000000000000 6.489139668384 0.000000000000 + -1.139734507710 0.000000000000 4.758137775509 Mulliken analysis of the total density -------------------------------------- @@ -142131,7 +143011,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.408996 0.000000 1.076913 2 0 2 0 -5.334841 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.612867 0.000000 1.556663 NWChem Property Module @@ -142156,7 +143036,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 2.0492183546 Debye(s) DMX -0.3933525532 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0111115419 DMZEFC 0.0000000000 + DMZ -2.0111115418 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.0492183546 DEBYE(S) @@ -142176,8 +143056,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -142191,7 +143071,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 80.5s + Forming initial guess at 157.0s Loading old vectors from job with title : @@ -142199,7 +143079,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 80.5s + Starting SCF solution at 157.0s @@ -142214,55 +143094,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9103353768 9.86D-02 3.59D-02 75.5 - 2 -75.9109364597 5.00D-03 2.32D-03 75.6 - 3 -75.9109385170 6.61D-06 2.75D-06 75.6 - 4 -75.9109385170 9.76D-08 4.58D-08 75.6 + 1 -75.9103353768 9.86D-02 3.59D-02 153.8 + 2 -75.9109364596 5.00D-03 2.32D-03 153.8 + 3 -75.9109385170 6.61D-06 2.75D-06 153.9 + 4 -75.9109385170 9.76D-08 4.58D-08 154.0 Final RHF results ------------------ - Total SCF energy = -75.910938517044 - One-electron energy = -123.681404621351 - Two-electron energy = 38.160299338018 - Nuclear repulsion energy = 9.610166766288 + Total SCF energy = -75.910938517015 + One-electron energy = -123.681404622263 + Two-electron energy = 38.160299338413 + Nuclear repulsion energy = 9.610166766835 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5428 - 2 -1.3692 - 3 -0.7423 - 4 -0.5319 - 5 -0.4943 - 6 0.1816 - 7 0.3123 - 8 0.9517 - 9 1.1333 - 10 1.1728 - 11 1.2813 - 12 1.3834 - 13 1.5322 - 14 2.0141 - 15 2.0648 + 1 -20.5428 + 2 -1.3692 + 3 -0.7423 + 4 -0.5319 + 5 -0.4943 + 6 0.1816 + 7 0.3123 + 8 0.9517 + 9 1.1333 + 10 1.1728 + 11 1.2813 + 12 1.3834 + 13 1.5322 + 14 2.0141 + 15 2.0648 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.369199D+00 - MO Center= 1.6D-01, -5.5D-14, -3.9D-02, r^2= 4.6D-01 + MO Center= 1.6D-01, 5.2D-14, -3.9D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474097 1 O s 6 0.402525 1 O s 1 -0.210590 1 O s 18 0.209029 3 H s Vector 3 Occ=2.000000D+00 E=-7.422568D-01 - MO Center= -1.7D-01, -6.8D-15, -3.7D-02, r^2= 7.3D-01 + MO Center= -1.7D-01, 1.2D-14, -3.7D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.498253 1 O px 7 0.273262 1 O px @@ -142270,20 +143150,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.201221 2 H s Vector 4 Occ=2.000000D+00 E=-5.318900D-01 - MO Center= -5.9D-02, 1.3D-13, 1.3D-01, r^2= 7.4D-01 + MO Center= -5.9D-02, -4.5D-14, 1.3D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.565556 1 O pz 9 0.430437 1 O pz 6 0.258892 1 O s 16 -0.163208 2 H s Vector 5 Occ=2.000000D+00 E=-4.942569D-01 - MO Center= 2.7D-02, 1.1D-13, 8.5D-02, r^2= 6.0D-01 + MO Center= 2.7D-02, -6.1D-14, 8.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640461 1 O py 8 0.510583 1 O py Vector 6 Occ=0.000000D+00 E= 1.816305D-01 - MO Center= -7.9D-01, -4.3D-15, -4.9D-01, r^2= 2.1D+00 + MO Center= -7.9D-01, -2.0D-14, -4.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.217636 2 H s 6 -1.164009 1 O s @@ -142292,7 +143172,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.190472 1 O px Vector 7 Occ=0.000000D+00 E= 3.122552D-01 - MO Center= 8.6D-01, -5.9D-14, -4.9D-01, r^2= 2.3D+00 + MO Center= 8.6D-01, -3.9D-14, -4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.056098 3 H s 6 -1.157222 1 O s @@ -142300,7 +143180,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.250493 1 O px Vector 8 Occ=0.000000D+00 E= 9.517463D-01 - MO Center= -8.8D-01, -4.8D-14, -4.4D-01, r^2= 1.1D+00 + MO Center= -8.8D-01, 2.0D-14, -4.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.171449 2 H s 17 -1.097448 2 H s @@ -142309,7 +143189,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.160513 1 O pz Vector 9 Occ=0.000000D+00 E= 1.133250D+00 - MO Center= -2.3D-01, 7.6D-14, 4.4D-01, r^2= 1.1D+00 + MO Center= -2.3D-01, -5.0D-14, 4.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.952272 1 O pz 7 -0.730687 1 O px @@ -142319,13 +143199,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.201699 2 H s 10 -0.188527 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.172799D+00 - MO Center= 1.5D-02, -2.1D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.5D-02, 2.8D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036738 1 O py 4 -0.961937 1 O py Vector 11 Occ=0.000000D+00 E= 1.281286D+00 - MO Center= 3.6D-01, 7.6D-15, 2.9D-01, r^2= 1.0D+00 + MO Center= 3.6D-01, -5.9D-14, 2.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.946762 1 O s 7 1.355893 1 O px @@ -142335,7 +143215,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.241789 1 O px Vector 12 Occ=0.000000D+00 E= 1.383386D+00 - MO Center= -2.2D-01, 8.1D-14, -2.2D-01, r^2= 1.3D+00 + MO Center= -2.2D-01, -1.5D-13, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.848207 1 O s 2 -1.144989 1 O s @@ -142345,7 +143225,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.396355 1 O pz 15 -0.309405 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.532208D+00 - MO Center= 6.1D-01, 1.6D-14, -1.9D-01, r^2= 9.3D-01 + MO Center= 6.1D-01, 3.5D-15, -1.9D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.342652 1 O s 19 -1.564364 3 H s @@ -142355,13 +143235,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.317127 1 O pz 15 -0.316182 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.014083D+00 - MO Center= 8.1D-03, 3.4D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 8.1D-03, -1.3D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.695343 1 O dxy 14 -0.352522 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.064789D+00 - MO Center= 1.0D-02, -1.9D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.0D-02, 4.6D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998575 1 O dzz 13 -0.610122 1 O dyy @@ -142374,9 +143254,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.458605313841 0.000000000000 -1.118156731113 - 0.000000000000 6.567408416239 0.000000000000 - -1.118156731113 0.000000000000 5.108803102399 + 1.458605313662 0.000000000000 -1.118156731038 + 0.000000000000 6.567408415560 0.000000000000 + -1.118156731038 0.000000000000 5.108803101897 Mulliken analysis of the total density -------------------------------------- @@ -142402,7 +143282,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.424462 0.000000 1.057972 2 0 2 0 -5.341660 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.739598 0.000000 1.315323 NWChem Property Module @@ -142424,12 +143304,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7641320924 A.U. - Dipole moment 1.9422447274 Debye(s) - DMX -0.4469123364 DMXEFC 0.0000000000 + Dipole moment 1.9422447273 Debye(s) + DMX -0.4469123365 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.8901280233 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9422447274 DEBYE(S) + Total dipole 1.9422447273 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -142447,8 +143327,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -142462,7 +143342,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 80.7s + Forming initial guess at 157.3s Loading old vectors from job with title : @@ -142470,7 +143350,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 80.7s + Starting SCF solution at 157.3s @@ -142485,55 +143365,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9088304136 1.01D-01 3.70D-02 75.7 - 2 -75.9094597088 6.81D-03 2.76D-03 75.7 - 3 -75.9094644812 3.78D-05 1.45D-05 75.7 - 4 -75.9094644813 4.82D-08 2.00D-08 75.8 + 1 -75.9088304136 1.01D-01 3.70D-02 154.1 + 2 -75.9094597087 6.81D-03 2.76D-03 154.1 + 3 -75.9094644811 3.78D-05 1.45D-05 154.2 + 4 -75.9094644813 4.82D-08 2.00D-08 154.3 Final RHF results ------------------ - Total SCF energy = -75.909464481299 - One-electron energy = -123.569143243318 - Two-electron energy = 38.132908144186 - Nuclear repulsion energy = 9.526770617833 + Total SCF energy = -75.909464481263 + One-electron energy = -123.569143244624 + Two-electron energy = 38.132908144743 + Nuclear repulsion energy = 9.526770618619 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5384 - 2 -1.3593 - 3 -0.7449 - 4 -0.5192 - 5 -0.4898 - 6 0.1774 - 7 0.3120 - 8 0.9368 - 9 1.1464 - 10 1.1757 - 11 1.2969 - 12 1.3719 - 13 1.5266 - 14 2.0129 - 15 2.0810 + 1 -20.5384 + 2 -1.3593 + 3 -0.7449 + 4 -0.5192 + 5 -0.4898 + 6 0.1774 + 7 0.3120 + 8 0.9368 + 9 1.1464 + 10 1.1757 + 11 1.2969 + 12 1.3719 + 13 1.5266 + 14 2.0129 + 15 2.0810 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.359334D+00 - MO Center= 1.7D-01, -5.5D-14, -2.7D-02, r^2= 4.7D-01 + MO Center= 1.7D-01, 5.4D-14, -2.7D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474439 1 O s 6 0.408514 1 O s 1 -0.211031 1 O s 18 0.205444 3 H s Vector 3 Occ=2.000000D+00 E=-7.449213D-01 - MO Center= -1.8D-01, -7.8D-15, -3.7D-02, r^2= 7.4D-01 + MO Center= -1.8D-01, 1.2D-14, -3.7D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.498194 1 O px 7 0.273880 1 O px @@ -142541,20 +143421,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.199923 1 O s Vector 4 Occ=2.000000D+00 E=-5.191932D-01 - MO Center= -5.2D-02, 1.5D-13, 1.4D-01, r^2= 7.2D-01 + MO Center= -5.2D-02, -5.3D-14, 1.4D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575612 1 O pz 9 0.444783 1 O pz 6 0.245972 1 O s 16 -0.151717 2 H s Vector 5 Occ=2.000000D+00 E=-4.898178D-01 - MO Center= 2.7D-02, 9.3D-14, 8.2D-02, r^2= 6.0D-01 + MO Center= 2.7D-02, -5.9D-14, 8.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639039 1 O py 8 0.512200 1 O py Vector 6 Occ=0.000000D+00 E= 1.773743D-01 - MO Center= -8.3D-01, -1.7D-15, -4.5D-01, r^2= 2.0D+00 + MO Center= -8.3D-01, -1.9D-14, -4.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.216522 2 H s 6 -1.155410 1 O s @@ -142563,7 +143443,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.187486 1 O px Vector 7 Occ=0.000000D+00 E= 3.119750D-01 - MO Center= 9.1D-01, -5.8D-14, -4.3D-01, r^2= 2.3D+00 + MO Center= 9.1D-01, -3.9D-14, -4.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.040721 3 H s 6 -1.151885 1 O s @@ -142571,7 +143451,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.247190 1 O px Vector 8 Occ=0.000000D+00 E= 9.367839D-01 - MO Center= -8.7D-01, -6.8D-14, -4.4D-01, r^2= 1.1D+00 + MO Center= -8.7D-01, 4.0D-14, -4.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.147906 2 H s 17 -1.096961 2 H s @@ -142580,7 +143460,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.177469 1 O s 6 0.164006 1 O s Vector 9 Occ=0.000000D+00 E= 1.146439D+00 - MO Center= -1.9D-01, 1.3D-13, 4.2D-01, r^2= 1.1D+00 + MO Center= -1.9D-01, -8.0D-14, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.956322 1 O pz 5 -0.782501 1 O pz @@ -142590,13 +143470,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.184677 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.175739D+00 - MO Center= 1.5D-02, -2.8D-13, 9.6D-02, r^2= 1.1D+00 + MO Center= 1.5D-02, 3.3D-13, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035978 1 O py 4 -0.962896 1 O py Vector 11 Occ=0.000000D+00 E= 1.296875D+00 - MO Center= 3.3D-01, 3.4D-14, 2.2D-01, r^2= 1.1D+00 + MO Center= 3.3D-01, -1.0D-13, 2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.420366 1 O s 7 1.219965 1 O px @@ -142606,7 +143486,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.237294 2 H s 15 -0.184249 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.371939D+00 - MO Center= -2.6D-01, 8.2D-14, -1.2D-01, r^2= 1.3D+00 + MO Center= -2.6D-01, -1.4D-13, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.353708 1 O s 2 -1.026019 1 O s @@ -142616,23 +143496,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.286287 1 O dzz 13 -0.257736 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.526624D+00 - MO Center= 6.3D-01, 1.7D-14, -1.6D-01, r^2= 9.5D-01 + MO Center= 6.3D-01, -2.8D-15, -1.6D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.409699 1 O s 19 -1.572621 3 H s 2 -1.097464 1 O s 7 0.951348 1 O px 3 -0.793754 1 O px 18 0.537758 3 H s 13 -0.381905 1 O dyy 9 -0.338328 1 O pz - 15 -0.337272 1 O dzz 12 -0.277436 1 O dxz + 15 -0.337272 1 O dzz 5 0.276224 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012854D+00 - MO Center= 9.0D-03, 3.6D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= 9.0D-03, -1.4D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.712226 1 O dxy 14 -0.258670 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.080977D+00 - MO Center= 1.1D-02, -1.2D-14, 1.3D-01, r^2= 6.2D-01 + MO Center= 1.1D-02, 4.6D-14, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.978591 1 O dzz 13 -0.676834 1 O dyy @@ -142645,9 +143525,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.210813870037 0.000000000000 -1.096578954594 - 0.000000000000 6.683176024942 0.000000000000 - -1.096578954594 0.000000000000 5.472362154905 + 1.210813869891 0.000000000000 -1.096578954501 + 0.000000000000 6.683176023941 0.000000000000 + -1.096578954501 0.000000000000 5.472362154049 Mulliken analysis of the total density -------------------------------------- @@ -142663,7 +143543,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.198509 0.000000 -0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -142673,7 +143553,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.440847 0.000000 1.039031 2 0 2 0 -5.354373 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.861567 0.000000 1.097041 NWChem Property Module @@ -142691,12 +143571,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7210431944 A.U. DMX -0.1985093454 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6931791457 DMZEFC 0.0000000000 + DMZ -0.6931791456 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7210431944 A.U. Dipole moment 1.8327228453 Debye(s) - DMX -0.5045642413 DMXEFC 0.0000000000 + DMX -0.5045642414 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.7618989625 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -142718,8 +143598,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -142733,7 +143613,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 80.8s + Forming initial guess at 157.6s Loading old vectors from job with title : @@ -142741,7 +143621,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 80.8s + Starting SCF solution at 157.6s @@ -142756,55 +143636,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9075630113 1.03D-01 3.79D-02 75.8 - 2 -75.9082372292 7.75D-03 3.11D-03 75.8 - 3 -75.9082452205 4.54D-05 2.00D-05 75.9 - 4 -75.9082452207 6.00D-08 2.49D-08 75.9 + 1 -75.9075630113 1.03D-01 3.79D-02 154.4 + 2 -75.9082372292 7.75D-03 3.11D-03 154.4 + 3 -75.9082452205 4.54D-05 2.00D-05 154.5 + 4 -75.9082452206 6.00D-08 2.49D-08 154.6 Final RHF results ------------------ - Total SCF energy = -75.908245220666 - One-electron energy = -123.407034899287 - Two-electron energy = 38.086283907996 - Nuclear repulsion energy = 9.412505770626 + Total SCF energy = -75.908245220627 + One-electron energy = -123.407034900988 + Two-electron energy = 38.086283908712 + Nuclear repulsion energy = 9.412505771648 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5340 - 2 -1.3476 - 3 -0.7443 - 4 -0.5065 - 5 -0.4847 - 6 0.1712 - 7 0.3116 - 8 0.9170 - 9 1.1597 - 10 1.1791 - 11 1.3082 - 12 1.3781 - 13 1.5170 - 14 2.0130 - 15 2.0949 + 1 -20.5340 + 2 -1.3476 + 3 -0.7443 + 4 -0.5065 + 5 -0.4847 + 6 0.1712 + 7 0.3116 + 8 0.9170 + 9 1.1597 + 10 1.1791 + 11 1.3082 + 12 1.3781 + 13 1.5170 + 14 2.0130 + 15 2.0949 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.347646D+00 - MO Center= 1.7D-01, -5.4D-14, -1.4D-02, r^2= 4.7D-01 + MO Center= 1.7D-01, 5.5D-14, -1.4D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474679 1 O s 6 0.415509 1 O s 1 -0.211390 1 O s 18 0.200513 3 H s Vector 3 Occ=2.000000D+00 E=-7.443321D-01 - MO Center= -1.8D-01, -8.7D-15, -3.5D-02, r^2= 7.6D-01 + MO Center= -1.8D-01, 1.1D-14, -3.5D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496874 1 O px 7 0.275699 1 O px @@ -142812,20 +143692,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.189902 1 O s Vector 4 Occ=2.000000D+00 E=-5.065483D-01 - MO Center= -4.5D-02, 1.7D-13, 1.3D-01, r^2= 7.1D-01 + MO Center= -4.5D-02, -6.4D-14, 1.3D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.584237 1 O pz 9 0.458550 1 O pz 6 0.230138 1 O s Vector 5 Occ=2.000000D+00 E=-4.847463D-01 - MO Center= 2.7D-02, 6.5D-14, 7.8D-02, r^2= 6.0D-01 + MO Center= 2.7D-02, -5.3D-14, 7.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637456 1 O py 8 0.513988 1 O py Vector 6 Occ=0.000000D+00 E= 1.711599D-01 - MO Center= -8.7D-01, 1.1D-16, -4.0D-01, r^2= 2.0D+00 + MO Center= -8.7D-01, -1.8D-14, -4.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.207582 2 H s 6 -1.142888 1 O s @@ -142834,7 +143714,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.180295 1 O pz 16 0.159139 2 H s Vector 7 Occ=0.000000D+00 E= 3.116454D-01 - MO Center= 9.5D-01, -5.5D-14, -3.7D-01, r^2= 2.3D+00 + MO Center= 9.5D-01, -4.0D-14, -3.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.019244 3 H s 6 -1.137150 1 O s @@ -142842,7 +143722,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.245448 1 O px Vector 8 Occ=0.000000D+00 E= 9.170443D-01 - MO Center= -8.6D-01, -8.4D-14, -4.1D-01, r^2= 1.2D+00 + MO Center= -8.6D-01, 5.8D-14, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.117742 2 H s 17 -1.092021 2 H s @@ -142850,7 +143730,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.185462 1 O px 12 0.172569 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.159693D+00 - MO Center= -1.5D-01, 2.3D-13, 4.0D-01, r^2= 1.1D+00 + MO Center= -1.5D-01, -1.3D-13, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.959555 1 O pz 5 -0.837910 1 O pz @@ -142860,13 +143740,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.168861 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.179081D+00 - MO Center= 1.5D-02, -3.9D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= 1.5D-02, 4.1D-13, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035130 1 O py 4 -0.963968 1 O py Vector 11 Occ=0.000000D+00 E= 1.308184D+00 - MO Center= 1.8D-01, 9.0D-14, 2.3D-02, r^2= 1.3D+00 + MO Center= 1.8D-01, -2.1D-13, 2.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.975637 1 O s 2 -1.022281 1 O s @@ -142876,7 +143756,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.310243 1 O dxz 15 -0.261295 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.378088D+00 - MO Center= -1.9D-01, 4.8D-14, 8.7D-02, r^2= 1.3D+00 + MO Center= -1.9D-01, -6.6D-14, 8.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.417512 1 O px 6 -1.395334 1 O s @@ -142886,7 +143766,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.363467 2 H s 10 0.338387 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.517034D+00 - MO Center= 6.6D-01, 1.8D-14, -1.3D-01, r^2= 9.8D-01 + MO Center= 6.6D-01, -8.4D-15, -1.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.449589 1 O s 19 -1.578436 3 H s @@ -142896,13 +143776,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.291873 1 O pz 5 0.229106 1 O pz Vector 14 Occ=0.000000D+00 E= 2.013010D+00 - MO Center= 9.8D-03, 3.7D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= 9.8D-03, -1.5D-14, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.722277 1 O dxy 14 -0.180414 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.094854D+00 - MO Center= 1.3D-02, -6.3D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.3D-02, 4.7D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.955907 1 O dzz 13 -0.728572 1 O dyy @@ -142915,9 +143795,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.987627561679 0.000000000000 -1.075001178212 - 0.000000000000 6.836442494876 0.000000000000 - -1.075001178212 0.000000000000 5.848814933197 + 0.987627561562 0.000000000000 -1.075001178101 + 0.000000000000 6.836442493527 0.000000000000 + -1.075001178101 0.000000000000 5.848814931965 Mulliken analysis of the total density -------------------------------------- @@ -142933,7 +143813,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.222825 0.000000 -0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -142943,7 +143823,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.457803 0.000000 1.020090 2 0 2 0 -5.372690 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.977989 0.000000 0.901819 NWChem Property Module @@ -142988,8 +143868,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -143003,7 +143883,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 81.0s + Forming initial guess at 157.9s Loading old vectors from job with title : @@ -143011,7 +143891,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 81.0s + Starting SCF solution at 157.9s @@ -143026,55 +143906,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9061295034 1.06D-01 3.85D-02 76.0 - 2 -75.9068620127 8.59D-03 4.27D-03 76.0 - 3 -75.9068746058 5.33D-05 2.57D-05 76.0 - 4 -75.9068746060 5.73D-08 3.19D-08 76.1 + 1 -75.9061295034 1.06D-01 3.85D-02 154.7 + 2 -75.9068620127 8.59D-03 4.27D-03 154.7 + 3 -75.9068746057 5.33D-05 2.57D-05 154.8 + 4 -75.9068746060 5.73D-08 3.19D-08 154.9 Final RHF results ------------------ - Total SCF energy = -75.906874605991 - One-electron energy = -123.200390544372 - Two-electron energy = 38.022639641112 - Nuclear repulsion energy = 9.270876297269 + Total SCF energy = -75.906874605951 + One-electron energy = -123.200390546067 + Two-electron energy = 38.022639641859 + Nuclear repulsion energy = 9.270876298256 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5295 - 2 -1.3343 - 3 -0.7405 - 4 -0.4942 - 5 -0.4790 - 6 0.1632 - 7 0.3112 - 8 0.8962 - 9 1.1712 - 10 1.1828 - 11 1.3059 - 12 1.4078 - 13 1.5045 - 14 2.0148 - 15 2.1068 + 1 -20.5295 + 2 -1.3343 + 3 -0.7405 + 4 -0.4942 + 5 -0.4790 + 6 0.1632 + 7 0.3112 + 8 0.8962 + 9 1.1712 + 10 1.1828 + 11 1.3059 + 12 1.4078 + 13 1.5045 + 14 2.0148 + 15 2.1068 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.334331D+00 - MO Center= 1.7D-01, -5.3D-14, -1.6D-03, r^2= 4.8D-01 + MO Center= 1.7D-01, 5.7D-14, -1.6D-03, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474795 1 O s 6 0.423248 1 O s 1 -0.211678 1 O s 18 0.194441 3 H s Vector 3 Occ=2.000000D+00 E=-7.404717D-01 - MO Center= -1.8D-01, -9.6D-15, -3.0D-02, r^2= 7.8D-01 + MO Center= -1.8D-01, 1.1D-14, -3.0D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494440 1 O px 7 0.278935 1 O px @@ -143082,29 +143962,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.179790 1 O s Vector 4 Occ=2.000000D+00 E=-4.942313D-01 - MO Center= -3.7D-02, 2.1D-13, 1.3D-01, r^2= 7.0D-01 + MO Center= -3.7D-02, -8.2D-14, 1.3D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.591809 1 O pz 9 0.471625 1 O pz 6 0.211491 1 O s Vector 5 Occ=2.000000D+00 E=-4.790481D-01 - MO Center= 2.7D-02, 1.8D-14, 7.5D-02, r^2= 6.1D-01 + MO Center= 2.7D-02, -4.1D-14, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635736 1 O py 8 0.515917 1 O py Vector 6 Occ=0.000000D+00 E= 1.631506D-01 - MO Center= -8.9D-01, 8.8D-16, -3.5D-01, r^2= 2.0D+00 + MO Center= -8.9D-01, -1.6D-14, -3.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.191178 2 H s 6 -1.128044 1 O s 19 0.462700 3 H s 7 0.307427 1 O px 9 0.303822 1 O pz 3 0.179816 1 O px - 16 0.170575 2 H s 5 0.170177 1 O pz + 5 0.170177 1 O pz 16 0.170575 2 H s Vector 7 Occ=0.000000D+00 E= 3.112283D-01 - MO Center= 9.8D-01, -5.1D-14, -3.0D-01, r^2= 2.3D+00 + MO Center= 9.8D-01, -4.1D-14, -3.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.991015 3 H s 6 -1.112102 1 O s @@ -143112,7 +143992,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.245576 1 O px Vector 8 Occ=0.000000D+00 E= 8.962349D-01 - MO Center= -8.5D-01, -9.2D-14, -3.8D-01, r^2= 1.2D+00 + MO Center= -8.5D-01, 7.2D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.089650 2 H s 17 -1.089288 2 H s @@ -143120,7 +144000,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.170083 1 O px 10 0.159925 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.171222D+00 - MO Center= -1.1D-01, 4.2D-13, 3.8D-01, r^2= 1.1D+00 + MO Center= -1.1D-01, -2.2D-13, 3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.964660 1 O pz 5 -0.878265 1 O pz @@ -143130,23 +144010,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.155220 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.182841D+00 - MO Center= 1.6D-02, -6.0D-13, 8.6D-02, r^2= 1.1D+00 + MO Center= 1.6D-02, 5.4D-13, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034205 1 O py 4 -0.965132 1 O py Vector 11 Occ=0.000000D+00 E= 1.305899D+00 - MO Center= -1.8D-02, 1.4D-13, -1.1D-01, r^2= 1.4D+00 + MO Center= -1.8D-02, -3.0D-13, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.112780 1 O s 2 -1.156905 1 O s 18 -0.735124 3 H s 19 -0.650051 3 H s 17 -0.630056 2 H s 10 -0.555204 1 O dxx 3 0.395099 1 O px 9 -0.393733 1 O pz - 7 0.316009 1 O px 15 -0.307125 1 O dzz + 7 0.316009 1 O px 13 -0.306200 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.407829D+00 - MO Center= -8.6D-02, 2.1D-14, 2.2D-01, r^2= 1.2D+00 + MO Center= -8.6D-02, -1.5D-14, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.552545 1 O px 18 -0.781691 3 H s @@ -143156,7 +144036,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.376117 1 O pz 9 0.357436 1 O pz Vector 13 Occ=0.000000D+00 E= 1.504457D+00 - MO Center= 6.7D-01, 1.5D-14, -7.8D-02, r^2= 1.0D+00 + MO Center= 6.7D-01, -1.2D-14, -7.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.463578 1 O s 19 -1.594452 3 H s @@ -143166,13 +144046,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.228753 1 O pz 5 0.166897 1 O pz Vector 14 Occ=0.000000D+00 E= 2.014769D+00 - MO Center= 1.0D-02, 3.6D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= 1.0D-02, -1.6D-14, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.727996 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106821D+00 - MO Center= 1.4D-02, 1.2D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.4D-02, 4.6D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.933469 1 O dzz 13 -0.767682 1 O dyy @@ -143185,9 +144065,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.789046388765 0.000000000000 -1.053423401966 - 0.000000000000 7.027207826043 0.000000000000 - -1.053423401966 0.000000000000 6.238161437277 + 0.789046388356 0.000000000000 -1.053423401801 + 0.000000000000 7.027207824678 0.000000000000 + -1.053423401801 0.000000000000 6.238161436322 Mulliken analysis of the total density -------------------------------------- @@ -143203,7 +144083,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.248620 0.000000 -0.266137 1 0 1 0 0.000000 0.000000 0.000000 @@ -143213,7 +144093,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.474810 0.000000 1.001149 2 0 2 0 -5.396136 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.088034 0.000000 0.729655 NWChem Property Module @@ -143228,19 +144108,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6326545394 A.U. + Dipole moment 0.6326545393 A.U. DMX -0.2486204392 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5817556561 DMZEFC 0.0000000000 + DMZ -0.5817556560 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6326545394 A.U. + Total dipole 0.6326545393 A.U. - Dipole moment 1.6080595956 Debye(s) - DMX -0.6319348997 DMXEFC 0.0000000000 + Dipole moment 1.6080595954 Debye(s) + DMX -0.6319348998 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4786865609 DMZEFC 0.0000000000 + DMZ -1.4786865607 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6080595956 DEBYE(S) + Total dipole 1.6080595954 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -143258,8 +144138,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -143273,7 +144153,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 81.1s + Forming initial guess at 158.2s Loading old vectors from job with title : @@ -143281,7 +144161,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 81.1s + Starting SCF solution at 158.2s @@ -143296,55 +144176,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9040771628 1.08D-01 3.85D-02 76.1 - 2 -75.9048775771 9.49D-03 5.49D-03 76.1 - 3 -75.9048969378 6.63D-05 3.01D-05 76.2 - 4 -75.9048969381 4.00D-08 1.54D-08 76.2 + 1 -75.9040771628 1.08D-01 3.85D-02 155.0 + 2 -75.9048775771 9.49D-03 5.49D-03 155.0 + 3 -75.9048969378 6.63D-05 3.01D-05 155.1 + 4 -75.9048969381 4.00D-08 1.54D-08 155.2 Final RHF results ------------------ - Total SCF energy = -75.904896938130 - One-electron energy = -122.955199158425 - Two-electron energy = 37.944319964788 - Nuclear repulsion energy = 9.105982255507 + Total SCF energy = -75.904896938099 + One-electron energy = -122.955199160423 + Two-electron energy = 37.944319965655 + Nuclear repulsion energy = 9.105982256670 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5249 - 2 -1.3196 - 3 -0.7335 - 4 -0.4825 - 5 -0.4728 - 6 0.1536 - 7 0.3106 - 8 0.8768 - 9 1.1808 - 10 1.1870 - 11 1.2964 - 12 1.4441 - 13 1.4961 - 14 2.0183 - 15 2.1174 + 1 -20.5249 + 2 -1.3196 + 3 -0.7335 + 4 -0.4825 + 5 -0.4728 + 6 0.1536 + 7 0.3106 + 8 0.8768 + 9 1.1808 + 10 1.1870 + 11 1.2964 + 12 1.4441 + 13 1.4961 + 14 2.0183 + 15 2.1174 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.319644D+00 - MO Center= 1.6D-01, -4.9D-14, 1.0D-02, r^2= 4.9D-01 + MO Center= 1.6D-01, 5.8D-14, 1.0D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474757 1 O s 6 0.431518 1 O s 1 -0.211915 1 O s 18 0.187495 3 H s Vector 3 Occ=2.000000D+00 E=-7.334578D-01 - MO Center= -1.8D-01, -1.0D-14, -2.5D-02, r^2= 8.0D-01 + MO Center= -1.8D-01, 1.0D-14, -2.5D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490959 1 O px 7 0.283571 1 O px @@ -143352,20 +144232,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.169499 1 O s Vector 4 Occ=2.000000D+00 E=-4.824754D-01 - MO Center= -2.8D-02, 2.7D-13, 1.2D-01, r^2= 6.9D-01 + MO Center= -2.8D-02, -1.1D-13, 1.2D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.598574 1 O pz 9 0.483824 1 O pz 6 0.190062 1 O s Vector 5 Occ=2.000000D+00 E=-4.727629D-01 - MO Center= 2.7D-02, -7.0D-14, 7.2D-02, r^2= 6.1D-01 + MO Center= 2.7D-02, -1.3D-14, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633920 1 O py 8 0.517942 1 O py Vector 6 Occ=0.000000D+00 E= 1.535891D-01 - MO Center= -9.1D-01, 3.9D-16, -3.1D-01, r^2= 2.0D+00 + MO Center= -9.1D-01, -1.3D-14, -3.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.168292 2 H s 6 -1.111616 1 O s @@ -143374,7 +144254,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.175178 1 O px 5 0.157934 1 O pz Vector 7 Occ=0.000000D+00 E= 3.106380D-01 - MO Center= 9.9D-01, -4.4D-14, -2.4D-01, r^2= 2.3D+00 + MO Center= 9.9D-01, -4.2D-14, -2.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.955847 3 H s 6 -1.076866 1 O s @@ -143382,7 +144262,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.247699 1 O px Vector 8 Occ=0.000000D+00 E= 8.768066D-01 - MO Center= -8.5D-01, -9.0D-14, -3.4D-01, r^2= 1.3D+00 + MO Center= -8.5D-01, 8.2D-14, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.090463 2 H s 16 -1.066485 2 H s @@ -143390,7 +144270,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.168637 1 O dxx 3 -0.155417 1 O px Vector 9 Occ=0.000000D+00 E= 1.180777D+00 - MO Center= -7.1D-02, 8.8D-13, 3.5D-01, r^2= 1.1D+00 + MO Center= -7.1D-02, -4.4D-13, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.972303 1 O pz 5 -0.906198 1 O pz @@ -143399,13 +144279,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.152055 1 O dzz 10 -0.150557 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.187010D+00 - MO Center= 1.6D-02, -1.1D-12, 8.1D-02, r^2= 1.1D+00 + MO Center= 1.6D-02, 8.1D-13, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033226 1 O py 4 -0.966360 1 O py Vector 11 Occ=0.000000D+00 E= 1.296407D+00 - MO Center= -1.2D-01, 1.5D-13, -1.4D-01, r^2= 1.4D+00 + MO Center= -1.2D-01, -3.8D-13, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.032007 1 O s 2 -1.175747 1 O s @@ -143415,7 +144295,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.324333 1 O dyy 15 -0.321306 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.444104D+00 - MO Center= 5.0D-02, 2.4D-14, 1.3D-01, r^2= 1.2D+00 + MO Center= 5.0D-02, -1.2D-14, 1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.228741 1 O s 7 -1.142480 1 O px @@ -143425,7 +144305,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.312937 2 H s 19 -0.292172 3 H s Vector 13 Occ=0.000000D+00 E= 1.496093D+00 - MO Center= 5.7D-01, 1.7D-15, 7.4D-02, r^2= 1.2D+00 + MO Center= 5.7D-01, -5.2D-15, 7.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.249440 1 O s 7 1.617698 1 O px @@ -143435,13 +144315,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.150093 2 H s Vector 14 Occ=0.000000D+00 E= 2.018255D+00 - MO Center= 1.1D-02, 3.6D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= 1.1D-02, -1.7D-14, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730866 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.117361D+00 - MO Center= 1.4D-02, 9.0D-15, 9.9D-02, r^2= 6.1D-01 + MO Center= 1.4D-02, 4.5D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.912970 1 O dzz 13 -0.796434 1 O dyy @@ -143454,9 +144334,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.615070351297 0.000000000000 -1.031845625857 - 0.000000000000 7.255472018442 0.000000000000 - -1.031845625857 0.000000000000 6.640401667145 + 0.615070350952 0.000000000000 -1.031845625674 + 0.000000000000 7.255472016740 0.000000000000 + -1.031845625674 0.000000000000 6.640401665788 Mulliken analysis of the total density -------------------------------------- @@ -143472,17 +144352,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.275499 0.000000 -0.266137 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.519862 0.000000 0.474656 2 2 0 0 -1.451957 0.000000 6.579845 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.491182 0.000000 0.982208 2 0 2 0 -5.424093 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.190848 0.000000 0.580551 NWChem Property Module @@ -143497,19 +144377,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5883501822 A.U. - DMX -0.2754994455 DMXEFC 0.0000000000 + Dipole moment 0.5883501821 A.U. + DMX -0.2754994456 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5198615127 DMZEFC 0.0000000000 + DMZ -0.5198615126 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5883501822 A.U. + Total dipole 0.5883501821 A.U. - Dipole moment 1.4954483009 Debye(s) - DMX -0.7002550355 DMXEFC 0.0000000000 + Dipole moment 1.4954483007 Debye(s) + DMX -0.7002550356 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3213661514 DMZEFC 0.0000000000 + DMZ -1.3213661511 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4954483009 DEBYE(S) + Total dipole 1.4954483007 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -143527,8 +144407,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -143542,7 +144422,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 81.3s + Forming initial guess at 158.5s Loading old vectors from job with title : @@ -143550,7 +144430,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 81.3s + Starting SCF solution at 158.5s @@ -143565,55 +144445,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9009941510 1.10D-01 3.75D-02 76.2 - 2 -75.9018680093 1.05D-02 6.73D-03 76.3 - 3 -75.9018968891 1.07D-04 4.85D-05 76.3 - 4 -75.9018968897 2.57D-08 7.61D-09 76.4 + 1 -75.9009941509 1.10D-01 3.75D-02 155.3 + 2 -75.9018680092 1.05D-02 6.73D-03 155.3 + 3 -75.9018968891 1.07D-04 4.85D-05 155.4 + 4 -75.9018968897 2.57D-08 7.61D-09 155.5 Final RHF results ------------------ - Total SCF energy = -75.901896889732 - One-electron energy = -122.677618025013 - Two-electron energy = 37.853539989316 - Nuclear repulsion energy = 8.922181145964 + Total SCF energy = -75.901896889714 + One-electron energy = -122.677618027295 + Two-electron energy = 37.853539990293 + Nuclear repulsion energy = 8.922181147289 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5204 - 2 -1.3039 - 3 -0.7235 - 4 -0.4715 - 5 -0.4660 - 6 0.1428 - 7 0.3098 - 8 0.8601 - 9 1.1887 - 10 1.1915 - 11 1.2844 - 12 1.4458 - 13 1.5246 - 14 2.0235 - 15 2.1269 + 1 -20.5204 + 2 -1.3039 + 3 -0.7235 + 4 -0.4715 + 5 -0.4660 + 6 0.1428 + 7 0.3098 + 8 0.8601 + 9 1.1887 + 10 1.1915 + 11 1.2844 + 12 1.4458 + 13 1.5246 + 14 2.0235 + 15 2.1269 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.303890D+00 - MO Center= 1.6D-01, -3.9D-14, 2.1D-02, r^2= 5.0D-01 + MO Center= 1.6D-01, 5.9D-14, 2.1D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474550 1 O s 6 0.440148 1 O s 1 -0.212125 1 O s 18 0.179967 3 H s Vector 3 Occ=2.000000D+00 E=-7.235302D-01 - MO Center= -1.7D-01, -1.2D-14, -1.7D-02, r^2= 8.3D-01 + MO Center= -1.7D-01, 1.0D-14, -1.7D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486461 1 O px 7 0.289364 1 O px @@ -143621,20 +144501,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.159096 1 O s Vector 4 Occ=2.000000D+00 E=-4.714721D-01 - MO Center= -1.8D-02, 4.2D-13, 1.1D-01, r^2= 6.8D-01 + MO Center= -1.8D-02, -1.8D-13, 1.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.604674 1 O pz 9 0.494931 1 O pz 6 0.165858 1 O s Vector 5 Occ=2.000000D+00 E=-4.659752D-01 - MO Center= 2.6D-02, -2.7D-13, 6.9D-02, r^2= 6.1D-01 + MO Center= 2.6D-02, 5.4D-14, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632062 1 O py 8 0.519998 1 O py Vector 6 Occ=0.000000D+00 E= 1.427759D-01 - MO Center= -9.2D-01, -2.3D-15, -2.6D-01, r^2= 2.0D+00 + MO Center= -9.2D-01, -9.8D-15, -2.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.140280 2 H s 6 -1.093603 1 O s @@ -143643,7 +144523,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.170239 1 O px Vector 7 Occ=0.000000D+00 E= 3.097606D-01 - MO Center= 1.0D+00, -3.5D-14, -1.7D-01, r^2= 2.4D+00 + MO Center= 1.0D+00, -4.3D-14, -1.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.913956 3 H s 6 -1.032467 1 O s @@ -143651,7 +144531,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.251792 1 O px Vector 8 Occ=0.000000D+00 E= 8.600997D-01 - MO Center= -8.5D-01, -6.6D-14, -3.0D-01, r^2= 1.4D+00 + MO Center= -8.5D-01, 8.4D-14, -3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.094796 2 H s 16 -1.048597 2 H s @@ -143659,7 +144539,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.174922 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.188718D+00 - MO Center= -4.4D-02, 2.1D-12, 3.2D-01, r^2= 1.1D+00 + MO Center= -4.4D-02, -1.0D-12, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.981978 1 O pz 5 -0.925970 1 O pz @@ -143667,13 +144547,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.243992 1 O px 18 0.153985 3 H s Vector 10 Occ=0.000000D+00 E= 1.191547D+00 - MO Center= 1.6D-02, -2.3D-12, 7.7D-02, r^2= 1.1D+00 + MO Center= 1.6D-02, 1.5D-12, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032224 1 O py 4 -0.967610 1 O py Vector 11 Occ=0.000000D+00 E= 1.284384D+00 - MO Center= -1.6D-01, 1.1D-13, -1.3D-01, r^2= 1.4D+00 + MO Center= -1.6D-01, -4.7D-13, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.905155 1 O s 2 -1.156541 1 O s @@ -143683,7 +144563,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.323220 1 O dzz 9 -0.317413 1 O pz Vector 12 Occ=0.000000D+00 E= 1.445781D+00 - MO Center= 4.7D-01, 1.8D-14, -5.0D-02, r^2= 1.2D+00 + MO Center= 4.7D-01, -3.5D-14, -5.0D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.258698 1 O s 2 -1.144784 1 O s @@ -143693,7 +144573,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.330102 1 O dxz 9 -0.263983 1 O pz Vector 13 Occ=0.000000D+00 E= 1.524557D+00 - MO Center= 1.6D-01, -5.3D-15, 2.8D-01, r^2= 1.3D+00 + MO Center= 1.6D-01, 1.6D-14, 2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.001200 1 O px 6 1.298002 1 O s @@ -143703,13 +144583,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.320552 2 H s Vector 14 Occ=0.000000D+00 E= 2.023495D+00 - MO Center= 1.1D-02, 3.4D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 1.1D-02, -1.8D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731820 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.126879D+00 - MO Center= 1.5D-02, 2.4D-14, 9.0D-02, r^2= 6.1D-01 + MO Center= 1.5D-02, 4.3D-14, 9.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.894900 1 O dzz 13 -0.816315 1 O dyy @@ -143722,9 +144602,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.465699449274 0.000000000000 -1.010267849884 - 0.000000000000 7.521235072074 0.000000000000 - -1.010267849884 0.000000000000 7.055535622799 + 0.465699448991 0.000000000000 -1.010267849683 + 0.000000000000 7.521235070008 0.000000000000 + -1.010267849683 0.000000000000 7.055535621017 Mulliken analysis of the total density -------------------------------------- @@ -143740,17 +144620,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.302765 0.000000 -0.266137 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.453376 0.000000 0.547680 2 2 0 0 -1.182304 0.000000 6.991756 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.506090 0.000000 0.963267 2 0 2 0 -5.455851 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.285552 0.000000 0.454505 NWChem Property Module @@ -143765,19 +144645,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5451754558 A.U. + Dipole moment 0.5451754557 A.U. DMX -0.3027653573 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4533755794 DMZEFC 0.0000000000 + DMZ -0.4533755793 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5451754558 A.U. + Total dipole 0.5451754557 A.U. - Dipole moment 1.3857082631 Debye(s) - DMX -0.7695585943 DMXEFC 0.0000000000 + Dipole moment 1.3857082630 Debye(s) + DMX -0.7695585944 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1523744880 DMZEFC 0.0000000000 + DMZ -1.1523744877 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3857082631 DEBYE(S) + Total dipole 1.3857082630 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -143795,8 +144675,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -143810,7 +144690,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 81.5s + Forming initial guess at 158.8s Loading old vectors from job with title : @@ -143818,7 +144698,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 81.5s + Starting SCF solution at 158.8s @@ -143833,57 +144713,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7340560859 1.41D+00 5.56D-01 76.4 - 2 -75.8695899819 4.55D-01 1.65D-01 76.4 - 3 -75.8825135164 1.60D-01 6.24D-02 76.4 - 4 -75.8847778555 6.21D-03 2.16D-03 76.5 - 5 -75.8847815073 1.06D-05 6.49D-06 76.5 - 6 -75.8847815073 9.33D-08 4.88D-08 76.5 + 1 -75.7340560859 1.41D+00 5.56D-01 155.6 + 2 -75.8695899819 4.55D-01 1.65D-01 155.6 + 3 -75.8825135164 1.60D-01 6.24D-02 155.6 + 4 -75.8847778555 6.21D-03 2.16D-03 155.7 + 5 -75.8847815073 1.06D-05 6.49D-06 155.8 + 6 -75.8847815073 9.33D-08 4.88D-08 155.9 Final RHF results ------------------ - Total SCF energy = -75.884781507294 - One-electron energy = -122.081361508946 - Two-electron energy = 37.338450416970 - Nuclear repulsion energy = 8.858129584682 + Total SCF energy = -75.884781507343 + One-electron energy = -122.081361506658 + Two-electron energy = 37.338450415963 + Nuclear repulsion energy = 8.858129583352 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5916 - 2 -1.3723 - 3 -0.6724 - 4 -0.5525 - 5 -0.5134 - 6 0.1217 - 7 0.2982 - 8 0.8813 - 9 1.0927 - 10 1.1560 - 11 1.1930 - 12 1.3478 - 13 1.4636 - 14 2.0240 - 15 2.0557 + 1 -20.5916 + 2 -1.3723 + 3 -0.6724 + 4 -0.5525 + 5 -0.5134 + 6 0.1217 + 7 0.2982 + 8 0.8813 + 9 1.0927 + 10 1.1560 + 11 1.1930 + 12 1.3478 + 13 1.4636 + 14 2.0240 + 15 2.0557 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.372348D+00 - MO Center= 6.8D-02, -5.3D-14, -1.1D-01, r^2= 4.8D-01 + MO Center= 6.8D-02, 7.3D-14, -1.1D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465368 1 O s 6 0.422828 1 O s 1 -0.205488 1 O s 18 0.193276 3 H s Vector 3 Occ=2.000000D+00 E=-6.724036D-01 - MO Center= -7.3D-03, 4.4D-14, 1.5D-01, r^2= 6.9D-01 + MO Center= -7.3D-03, 4.5D-14, 1.5D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.476942 1 O pz 6 0.417845 1 O s @@ -143891,20 +144771,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.211426 1 O s 3 -0.194285 1 O px Vector 4 Occ=2.000000D+00 E=-5.524849D-01 - MO Center= -1.8D-01, -6.9D-15, -1.7D-01, r^2= 9.5D-01 + MO Center= -1.8D-01, -3.4D-14, -1.7D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495888 1 O px 7 0.352571 1 O px 17 -0.295168 2 H s 16 -0.251898 2 H s Vector 5 Occ=2.000000D+00 E=-5.134039D-01 - MO Center= 2.4D-02, 1.6D-13, 1.3D-01, r^2= 5.9D-01 + MO Center= 2.4D-02, -2.2D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649886 1 O py 8 0.500047 1 O py Vector 6 Occ=0.000000D+00 E= 1.217096D-01 - MO Center= -4.6D-01, -7.6D-15, -7.8D-01, r^2= 1.8D+00 + MO Center= -4.6D-01, -2.7D-14, -7.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.990674 2 H s 6 -0.744167 1 O s @@ -143913,7 +144793,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.237652 1 O px 16 0.173220 2 H s Vector 7 Occ=0.000000D+00 E= 2.982492D-01 - MO Center= 4.8D-01, -2.8D-14, -8.7D-01, r^2= 2.0D+00 + MO Center= 4.8D-01, -5.0D-14, -8.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.209848 3 H s 6 -1.124263 1 O s @@ -143921,7 +144801,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.407385 1 O pz 3 -0.254454 1 O px Vector 8 Occ=0.000000D+00 E= 8.812542D-01 - MO Center= -7.3D-01, 1.4D-15, -8.4D-01, r^2= 1.3D+00 + MO Center= -7.3D-01, -1.4D-15, -8.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.367295 2 H s 16 -1.107726 2 H s @@ -143931,7 +144811,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.223429 3 H s Vector 9 Occ=0.000000D+00 E= 1.092724D+00 - MO Center= -1.7D-01, -8.1D-14, 5.9D-01, r^2= 1.3D+00 + MO Center= -1.7D-01, 2.8D-13, 5.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.942739 1 O s 2 -1.065206 1 O s @@ -143941,13 +144821,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.346595 1 O dzz 7 -0.293826 1 O px Vector 10 Occ=0.000000D+00 E= 1.156010D+00 - MO Center= 2.0D-02, -2.8D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= 2.0D-02, 8.0D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041415 1 O py 4 -0.955806 1 O py Vector 11 Occ=0.000000D+00 E= 1.192962D+00 - MO Center= 3.5D-01, 2.4D-13, -2.8D-02, r^2= 8.9D-01 + MO Center= 3.5D-01, -7.7D-13, -2.8D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.050674 1 O s 18 -1.009346 3 H s @@ -143957,7 +144837,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.202212 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.347797D+00 - MO Center= -1.5D-02, -9.5D-15, 3.6D-02, r^2= 1.2D+00 + MO Center= -1.5D-02, 1.5D-15, 3.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.063543 1 O px 3 -0.892907 1 O px @@ -143967,7 +144847,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.170037 2 H s Vector 13 Occ=0.000000D+00 E= 1.463607D+00 - MO Center= 1.8D-01, -1.2D-14, -2.9D-01, r^2= 1.3D+00 + MO Center= 1.8D-01, -1.1D-13, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.889101 1 O s 19 -1.531524 3 H s @@ -143977,13 +144857,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.322155 1 O dxx 17 0.261039 2 H s Vector 14 Occ=0.000000D+00 E= 2.024005D+00 - MO Center= 1.6D-02, -3.7D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= 1.6D-02, 3.6D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.697887 1 O dyz 11 -0.333881 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.055670D+00 - MO Center= 1.7D-02, 5.1D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 1.7D-02, -2.9D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.978413 1 O dxx 13 -0.580441 1 O dyy @@ -143992,13 +144872,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.323090721056 0.000000000000 -1.576468048699 - 0.000000000000 7.570281556354 0.000000000000 - -1.576468048699 0.000000000000 2.247190835298 + 5.323090722098 0.000000000000 -1.576468048850 + 0.000000000000 7.570281558346 0.000000000000 + -1.576468048850 0.000000000000 2.247190836248 Mulliken analysis of the total density -------------------------------------- @@ -144021,10 +144901,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -1.111507 0.000000 -0.547680 2 2 0 0 -4.543386 0.000000 2.217174 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.396299 0.000000 1.474179 2 0 2 0 -5.482542 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.377615 0.000000 4.799417 NWChem Property Module @@ -144037,17 +144917,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1124016723 A.U. - DMX -0.0446179667 DMXEFC 0.0000000000 + DMX -0.0446179666 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.1115065081 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1124016723 A.U. Dipole moment 2.8274643930 Debye(s) - DMX -0.1134084164 DMXEFC 0.0000000000 + DMX -0.1134084162 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.8251890954 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -144069,8 +144949,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -144084,7 +144964,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 81.6s + Forming initial guess at 159.2s Loading old vectors from job with title : @@ -144092,7 +144972,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 81.6s + Starting SCF solution at 159.2s @@ -144107,55 +144987,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8890340526 1.37D-01 7.50D-02 76.6 - 2 -75.8905767924 1.16D-02 6.55D-03 76.6 - 3 -75.8905997700 7.80D-05 5.11D-05 76.6 - 4 -75.8905997708 7.96D-08 3.36D-08 76.7 + 1 -75.8890340527 1.37D-01 7.50D-02 155.9 + 2 -75.8905767925 1.16D-02 6.55D-03 156.0 + 3 -75.8905997701 7.80D-05 5.11D-05 156.1 + 4 -75.8905997708 7.96D-08 3.36D-08 156.2 Final RHF results ------------------ - Total SCF energy = -75.890599770752 - One-electron energy = -122.440419286065 - Two-electron energy = 37.503697573250 - Nuclear repulsion energy = 9.046121942062 + Total SCF energy = -75.890599770805 + One-electron energy = -122.440419283838 + Two-electron energy = 37.503697572270 + Nuclear repulsion energy = 9.046121940763 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5861 - 2 -1.3812 - 3 -0.6726 - 4 -0.5633 - 5 -0.5133 - 6 0.1312 - 7 0.3021 - 8 0.8829 - 9 1.0968 - 10 1.1570 - 11 1.2249 - 12 1.3864 - 13 1.4765 - 14 2.0231 - 15 2.0402 + 1 -20.5861 + 2 -1.3812 + 3 -0.6726 + 4 -0.5633 + 5 -0.5133 + 6 0.1312 + 7 0.3021 + 8 0.8829 + 9 1.0968 + 10 1.1570 + 11 1.2249 + 12 1.3864 + 13 1.4765 + 14 2.0231 + 15 2.0402 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.381206D+00 - MO Center= 8.0D-02, -5.4D-14, -1.1D-01, r^2= 4.7D-01 + MO Center= 8.0D-02, 7.5D-14, -1.1D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465686 1 O s 6 0.414070 1 O s 1 -0.205640 1 O s 18 0.198970 3 H s Vector 3 Occ=2.000000D+00 E=-6.726059D-01 - MO Center= -7.8D-03, 4.1D-14, 1.8D-01, r^2= 6.4D-01 + MO Center= -7.8D-03, 4.6D-14, 1.8D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.475444 1 O pz 6 0.409668 1 O s @@ -144163,7 +145043,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.240943 1 O px 2 0.200978 1 O s Vector 4 Occ=2.000000D+00 E=-5.632602D-01 - MO Center= -1.9D-01, -3.5D-17, -1.7D-01, r^2= 9.5D-01 + MO Center= -1.9D-01, -4.0D-14, -1.7D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.466863 1 O px 7 0.329905 1 O px @@ -144171,13 +145051,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.157672 1 O pz Vector 5 Occ=2.000000D+00 E=-5.132995D-01 - MO Center= 2.5D-02, 1.7D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.5D-02, -2.2D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649136 1 O py 8 0.500814 1 O py Vector 6 Occ=0.000000D+00 E= 1.312128D-01 - MO Center= -4.8D-01, -9.6D-15, -7.8D-01, r^2= 1.8D+00 + MO Center= -4.8D-01, -2.6D-14, -7.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.013434 2 H s 6 -0.803923 1 O s @@ -144186,7 +145066,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.238100 1 O px 16 0.167113 2 H s Vector 7 Occ=0.000000D+00 E= 3.021238D-01 - MO Center= 5.2D-01, -3.4D-14, -8.4D-01, r^2= 2.0D+00 + MO Center= 5.2D-01, -4.8D-14, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.197316 3 H s 6 -1.158248 1 O s @@ -144194,7 +145074,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.386316 1 O pz 3 -0.258400 1 O px Vector 8 Occ=0.000000D+00 E= 8.828792D-01 - MO Center= -7.2D-01, 3.9D-15, -7.5D-01, r^2= 1.3D+00 + MO Center= -7.2D-01, -6.2D-15, -7.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.319344 2 H s 16 -1.080297 2 H s @@ -144204,7 +145084,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.228264 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.096810D+00 - MO Center= -1.8D-01, -1.0D-13, 5.9D-01, r^2= 1.3D+00 + MO Center= -1.8D-01, 3.4D-13, 5.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.925809 1 O s 2 -1.054997 1 O s @@ -144214,13 +145094,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.312391 1 O px 19 -0.293311 3 H s Vector 10 Occ=0.000000D+00 E= 1.157026D+00 - MO Center= 2.0D-02, -3.8D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= 2.0D-02, 9.2D-14, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041087 1 O py 4 -0.956283 1 O py Vector 11 Occ=0.000000D+00 E= 1.224865D+00 - MO Center= 3.0D-01, 4.1D-14, 5.6D-02, r^2= 9.7D-01 + MO Center= 3.0D-01, -1.5D-13, 5.6D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.921718 1 O px 18 -0.873700 3 H s @@ -144230,7 +145110,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.193266 3 H s 16 -0.167671 2 H s Vector 12 Occ=0.000000D+00 E= 1.386444D+00 - MO Center= 3.3D-02, -2.7D-14, -4.9D-02, r^2= 1.1D+00 + MO Center= 3.3D-02, 4.7D-14, -4.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.918328 1 O px 3 -0.826012 1 O px @@ -144240,7 +145120,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.222759 1 O s 13 -0.152619 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.476547D+00 - MO Center= 1.9D-01, -1.2D-14, -2.9D-01, r^2= 1.4D+00 + MO Center= 1.9D-01, -1.2D-13, -2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.095599 1 O s 19 -1.558137 3 H s @@ -144250,13 +145130,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.351998 1 O dxx 12 -0.242711 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.023063D+00 - MO Center= 1.4D-02, -3.4D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.4D-02, 3.4D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.670546 1 O dyz 11 -0.451176 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.040242D+00 - MO Center= 1.6D-02, 4.6D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.6D-02, -2.9D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.990600 1 O dxx 13 -0.502133 1 O dyy @@ -144266,13 +145146,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.829247921796 0.000000000000 -1.550967039321 - 0.000000000000 7.311060552733 0.000000000000 - -1.550967039321 0.000000000000 2.481812630938 + 4.829247922819 0.000000000000 -1.550967039452 + 0.000000000000 7.311060554542 0.000000000000 + -1.550967039452 0.000000000000 2.481812631724 Mulliken analysis of the total density -------------------------------------- @@ -144288,17 +145168,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.049541 0.000000 -0.314526 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.089151 0.000000 -0.474656 2 2 0 0 -4.356613 0.000000 2.449974 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.393079 0.000000 1.451794 2 0 2 0 -5.455850 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.510339 0.000000 4.350545 NWChem Property Module @@ -144311,7 +145191,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0902772552 A.U. DMX -0.0495414431 DMXEFC 0.0000000000 @@ -144321,7 +145201,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Total dipole 1.0902772552 A.U. Dipole moment 2.7712293090 Debye(s) - DMX -0.1259227399 DMXEFC 0.0000000000 + DMX -0.1259227397 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.7683669097 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -144343,8 +145223,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -144358,7 +145238,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 81.8s + Forming initial guess at 159.5s Loading old vectors from job with title : @@ -144366,7 +145246,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 81.8s + Starting SCF solution at 159.5s @@ -144381,55 +145261,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8920468009 1.31D-01 6.96D-02 76.7 - 2 -75.8933564108 9.26D-03 4.48D-03 76.7 - 3 -75.8933685260 6.08D-05 3.27D-05 76.8 - 4 -75.8933685264 5.39D-08 1.96D-08 76.8 + 1 -75.8920468010 1.31D-01 6.96D-02 156.2 + 2 -75.8933564108 9.26D-03 4.48D-03 156.3 + 3 -75.8933685261 6.08D-05 3.27D-05 156.4 + 4 -75.8933685265 5.39D-08 1.96D-08 156.5 Final RHF results ------------------ - Total SCF energy = -75.893368526409 - One-electron energy = -122.778466420493 - Two-electron energy = 37.659668830559 - Nuclear repulsion energy = 9.225429063526 + Total SCF energy = -75.893368526470 + One-electron energy = -122.778466418384 + Two-electron energy = 37.659668829628 + Nuclear repulsion energy = 9.225429062286 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5807 - 2 -1.3888 - 3 -0.6748 - 4 -0.5723 - 5 -0.5129 - 6 0.1405 - 7 0.3056 - 8 0.8848 - 9 1.1002 - 10 1.1581 - 11 1.2459 - 12 1.4338 - 13 1.4892 - 14 2.0226 - 15 2.0229 + 1 -20.5807 + 2 -1.3888 + 3 -0.6748 + 4 -0.5723 + 5 -0.5129 + 6 0.1405 + 7 0.3056 + 8 0.8848 + 9 1.1002 + 10 1.1581 + 11 1.2459 + 12 1.4338 + 13 1.4892 + 14 2.0226 + 15 2.0229 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.388835D+00 - MO Center= 9.3D-02, -5.6D-14, -1.1D-01, r^2= 4.6D-01 + MO Center= 9.3D-02, 7.7D-14, -1.1D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466436 1 O s 6 0.405176 1 O s 1 -0.205949 1 O s 18 0.204854 3 H s Vector 3 Occ=2.000000D+00 E=-6.748020D-01 - MO Center= -1.8D-02, 3.3D-14, 1.8D-01, r^2= 6.2D-01 + MO Center= -1.8D-02, 4.4D-14, 1.8D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.458328 1 O pz 6 0.396015 1 O s @@ -144438,7 +145318,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.164862 1 O px Vector 4 Occ=2.000000D+00 E=-5.723211D-01 - MO Center= -1.9D-01, 1.1D-14, -1.5D-01, r^2= 9.5D-01 + MO Center= -1.9D-01, -4.3D-14, -1.5D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.426937 1 O px 7 0.301268 1 O px @@ -144446,13 +145326,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.231668 1 O pz 9 0.198856 1 O pz Vector 5 Occ=2.000000D+00 E=-5.129451D-01 - MO Center= 2.6D-02, 1.5D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.6D-02, -2.2D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648494 1 O py 8 0.501482 1 O py Vector 6 Occ=0.000000D+00 E= 1.405341D-01 - MO Center= -5.1D-01, -9.2D-15, -7.7D-01, r^2= 1.8D+00 + MO Center= -5.1D-01, -2.5D-14, -7.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.037358 2 H s 6 -0.862551 1 O s @@ -144461,7 +145341,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.236847 1 O px 16 0.161127 2 H s Vector 7 Occ=0.000000D+00 E= 3.056414D-01 - MO Center= 5.5D-01, -3.9D-14, -8.2D-01, r^2= 2.0D+00 + MO Center= 5.5D-01, -4.4D-14, -8.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.189631 3 H s 6 -1.188991 1 O s @@ -144469,7 +145349,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.362979 1 O pz 3 -0.260490 1 O px Vector 8 Occ=0.000000D+00 E= 8.847681D-01 - MO Center= -7.2D-01, 4.8D-15, -6.7D-01, r^2= 1.4D+00 + MO Center= -7.2D-01, -8.5D-15, -6.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.263925 2 H s 16 -1.059857 2 H s @@ -144479,23 +145359,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.224242 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.100243D+00 - MO Center= -2.0D-01, -7.3D-14, 5.9D-01, r^2= 1.3D+00 + MO Center= -2.0D-01, 3.5D-13, 5.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.863885 1 O s 2 -1.028585 1 O s 9 0.694769 1 O pz 5 -0.497151 1 O pz 13 -0.383650 1 O dyy 18 0.369869 3 H s 15 -0.358469 1 O dzz 10 -0.355974 1 O dxx - 17 -0.342245 2 H s 7 -0.340745 1 O px + 7 -0.340745 1 O px 17 -0.342245 2 H s Vector 10 Occ=0.000000D+00 E= 1.158128D+00 - MO Center= 2.0D-02, 5.1D-15, 1.4D-01, r^2= 1.1D+00 + MO Center= 2.0D-02, -8.7D-14, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040818 1 O py 4 -0.956678 1 O py Vector 11 Occ=0.000000D+00 E= 1.245927D+00 - MO Center= 2.4D-01, 1.2D-15, 1.1D-01, r^2= 1.1D+00 + MO Center= 2.4D-01, -1.9D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.085170 1 O px 18 -0.743767 3 H s @@ -144505,27 +145385,27 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.170335 2 H s 15 -0.167297 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.433840D+00 - MO Center= 1.1D-01, -3.7D-14, -1.2D-01, r^2= 1.0D+00 + MO Center= 1.1D-01, 1.0D-13, -1.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.869021 3 H s 19 -0.847178 3 H s 7 0.789783 1 O px 3 -0.765770 1 O px 17 0.427392 2 H s 9 0.347553 1 O pz - 16 0.257896 2 H s 15 0.257388 1 O dzz + 15 0.257388 1 O dzz 16 0.257896 2 H s 5 0.228082 1 O pz 13 -0.219986 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.489200D+00 - MO Center= 1.8D-01, -2.8D-14, -3.0D-01, r^2= 1.4D+00 + MO Center= 1.8D-01, -1.4D-13, -3.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.302485 1 O s 19 -1.559096 3 H s 9 -1.420396 1 O pz 2 -1.288827 1 O s - 5 0.618891 1 O pz 16 -0.523523 2 H s - 15 -0.521760 1 O dzz 10 -0.388815 1 O dxx + 5 0.618891 1 O pz 15 -0.521760 1 O dzz + 16 -0.523523 2 H s 10 -0.388815 1 O dxx 7 0.381217 1 O px 12 -0.233194 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.022604D+00 - MO Center= 1.7D-02, -1.2D-13, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.7D-02, -2.4D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.991862 1 O dxx 15 -0.534010 1 O dzz @@ -144533,7 +145413,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.169243 1 O s Vector 15 Occ=0.000000D+00 E= 2.022916D+00 - MO Center= 1.2D-02, 1.4D-13, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.2D-02, 2.7D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.625039 1 O dyz 11 -0.594692 1 O dxy @@ -144541,13 +145421,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.360010257980 0.000000000000 -1.525466030080 - 0.000000000000 7.089338410345 0.000000000000 - -1.525466030080 0.000000000000 2.729328152364 + 4.360010258981 0.000000000000 -1.525466030191 + 0.000000000000 7.089338411944 0.000000000000 + -1.525466030191 0.000000000000 2.729328152963 Mulliken analysis of the total density -------------------------------------- @@ -144563,17 +145443,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.058450 0.000000 -0.314526 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.061157 0.000000 -0.401632 2 2 0 0 -4.156078 0.000000 2.695568 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.395407 0.000000 1.429409 2 0 2 0 -5.428414 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.646066 0.000000 3.924732 NWChem Property Module @@ -144586,7 +145466,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0627659287 A.U. DMX -0.0584495260 DMXEFC 0.0000000000 @@ -144595,12 +145475,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0627659287 A.U. - Dipole moment 2.7013019634 Debye(s) - DMX -0.1485649992 DMXEFC 0.0000000000 + Dipole moment 2.7013019635 Debye(s) + DMX -0.1485649991 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6972135137 DMZEFC 0.0000000000 + DMZ -2.6972135138 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7013019634 DEBYE(S) + Total dipole 2.7013019635 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -144618,8 +145498,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -144633,7 +145513,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 81.9s + Forming initial guess at 159.8s Loading old vectors from job with title : @@ -144641,7 +145521,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 81.9s + Starting SCF solution at 159.8s @@ -144656,55 +145536,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8920163673 1.24D-01 6.10D-02 76.9 - 2 -75.8931370164 7.46D-03 3.07D-03 76.9 - 3 -75.8931433174 5.13D-05 2.06D-05 76.9 - 4 -75.8931433177 4.21D-08 1.94D-08 77.0 + 1 -75.8920163674 1.24D-01 6.10D-02 156.5 + 2 -75.8931370164 7.46D-03 3.07D-03 156.6 + 3 -75.8931433175 5.13D-05 2.06D-05 156.7 + 4 -75.8931433178 4.21D-08 1.94D-08 156.8 Final RHF results ------------------ - Total SCF energy = -75.893143317703 - One-electron energy = -123.087527540409 - Two-electron energy = 37.803260461495 - Nuclear repulsion energy = 9.391123761210 + Total SCF energy = -75.893143317764 + One-electron energy = -123.087527538974 + Two-electron energy = 37.803260460873 + Nuclear repulsion energy = 9.391123760336 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5753 - 2 -1.3950 - 3 -0.6798 - 4 -0.5782 - 5 -0.5123 - 6 0.1493 - 7 0.3086 - 8 0.8889 - 9 1.1030 - 10 1.1593 - 11 1.2586 - 12 1.4806 - 13 1.5001 - 14 2.0047 - 15 2.0233 + 1 -20.5753 + 2 -1.3950 + 3 -0.6798 + 4 -0.5782 + 5 -0.5123 + 6 0.1493 + 7 0.3086 + 8 0.8889 + 9 1.1030 + 10 1.1593 + 11 1.2586 + 12 1.4806 + 13 1.5001 + 14 2.0047 + 15 2.0233 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.395043D+00 - MO Center= 1.1D-01, -5.7D-14, -1.1D-01, r^2= 4.5D-01 + MO Center= 1.1D-01, 7.9D-14, -1.1D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467436 1 O s 6 0.396621 1 O s 18 0.210713 3 H s 1 -0.206394 1 O s Vector 3 Occ=2.000000D+00 E=-6.797612D-01 - MO Center= -4.1D-02, 2.5D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -4.1D-02, 4.0D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.423307 1 O pz 6 0.375683 1 O s @@ -144713,22 +145593,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.169598 1 O s Vector 4 Occ=2.000000D+00 E=-5.781527D-01 - MO Center= -1.8D-01, 2.2D-14, -1.1D-01, r^2= 9.4D-01 + MO Center= -1.8D-01, -4.4D-14, -1.1D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.374707 1 O px 5 0.309809 1 O pz 7 0.266154 1 O px 16 -0.259900 2 H s - 17 -0.249271 2 H s 9 0.248771 1 O pz + 9 0.248771 1 O pz 17 -0.249271 2 H s 6 0.168315 1 O s Vector 5 Occ=2.000000D+00 E=-5.122924D-01 - MO Center= 2.7D-02, 1.6D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 2.7D-02, -2.2D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647922 1 O py 8 0.502092 1 O py Vector 6 Occ=0.000000D+00 E= 1.492776D-01 - MO Center= -5.3D-01, -9.7D-15, -7.5D-01, r^2= 1.9D+00 + MO Center= -5.3D-01, -2.5D-14, -7.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.062197 2 H s 6 -0.918404 1 O s @@ -144737,7 +145617,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.234388 1 O px 16 0.155526 2 H s Vector 7 Occ=0.000000D+00 E= 3.085699D-01 - MO Center= 5.8D-01, -4.6D-14, -7.9D-01, r^2= 2.1D+00 + MO Center= 5.8D-01, -3.9D-14, -7.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.184863 3 H s 6 -1.216285 1 O s @@ -144745,7 +145625,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.337798 1 O pz 3 -0.260858 1 O px Vector 8 Occ=0.000000D+00 E= 8.888564D-01 - MO Center= -7.2D-01, 5.4D-15, -6.0D-01, r^2= 1.4D+00 + MO Center= -7.2D-01, -1.0D-14, -6.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.209881 2 H s 16 -1.049509 2 H s @@ -144755,7 +145635,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.196635 1 O px 19 -0.173001 3 H s Vector 9 Occ=0.000000D+00 E= 1.103003D+00 - MO Center= -2.2D-01, -8.4D-14, 5.7D-01, r^2= 1.3D+00 + MO Center= -2.2D-01, 3.3D-13, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.769710 1 O s 2 -0.992208 1 O s @@ -144765,13 +145645,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.354656 1 O dzz 10 -0.339390 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.159319D+00 - MO Center= 2.0D-02, 3.9D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= 2.0D-02, -1.3D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040583 1 O py 4 -0.957019 1 O py Vector 11 Occ=0.000000D+00 E= 1.258638D+00 - MO Center= 2.0D-01, -5.9D-15, 1.5D-01, r^2= 1.1D+00 + MO Center= 2.0D-01, 1.4D-14, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.188146 1 O px 6 0.684980 1 O s @@ -144781,7 +145661,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.162290 2 H s Vector 12 Occ=0.000000D+00 E= 1.480611D+00 - MO Center= 2.6D-01, -2.9D-14, -2.0D-01, r^2= 9.1D-01 + MO Center= 2.6D-01, 1.3D-13, -2.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.083281 3 H s 18 -0.858438 3 H s @@ -144791,7 +145671,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.308366 1 O dyy 12 0.263500 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.500137D+00 - MO Center= 8.6D-02, -4.1D-14, -2.6D-01, r^2= 1.4D+00 + MO Center= 8.6D-02, -1.4D-13, -2.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.439957 1 O s 9 -1.434182 1 O pz @@ -144801,14 +145681,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.361418 3 H s 7 0.272344 1 O px Vector 14 Occ=0.000000D+00 E= 2.004693D+00 - MO Center= 1.8D-02, 2.6D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.8D-02, -2.3D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.973727 1 O dxx 15 -0.647094 1 O dzz 12 -0.327473 1 O dxz 13 -0.281456 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.023274D+00 - MO Center= 9.6D-03, -4.0D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= 9.6D-03, 2.4D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.550097 1 O dyz 11 -0.769348 1 O dxy @@ -144816,13 +145696,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.915377729610 0.000000000000 -1.499965020975 - 0.000000000000 6.905115129189 0.000000000000 - -1.499965020975 0.000000000000 2.989737399578 + 3.915377729845 0.000000000000 -1.499965021023 + 0.000000000000 6.905115130268 0.000000000000 + -1.499965021023 0.000000000000 2.989737400423 Mulliken analysis of the total density -------------------------------------- @@ -144838,17 +145718,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.070598 0.000000 -0.314526 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.029084 0.000000 -0.328608 2 2 0 0 -3.946239 0.000000 2.953955 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.401755 0.000000 1.407024 2 0 2 0 -5.401889 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.783359 0.000000 3.521978 NWChem Property Module @@ -144861,17 +145741,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0315027506 A.U. - DMX -0.0705982741 DMXEFC 0.0000000000 + DMX -0.0705982740 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -1.0290839656 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0315027506 A.U. Dipole moment 2.6218382903 Debye(s) - DMX -0.1794442701 DMXEFC 0.0000000000 + DMX -0.1794442700 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.6156903055 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -144893,8 +145773,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -144908,7 +145788,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 82.1s + Forming initial guess at 160.1s Loading old vectors from job with title : @@ -144916,7 +145796,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 82.1s + Starting SCF solution at 160.1s @@ -144931,55 +145811,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8893789419 1.17D-01 5.13D-02 77.0 - 2 -75.8903489972 6.37D-03 2.78D-03 77.0 - 3 -75.8903527284 3.87D-05 1.60D-05 77.1 - 4 -75.8903527286 3.06D-08 1.19D-08 77.1 + 1 -75.8893789420 1.17D-01 5.13D-02 156.8 + 2 -75.8903489972 6.37D-03 2.78D-03 156.9 + 3 -75.8903527285 3.87D-05 1.60D-05 157.0 + 4 -75.8903527287 3.06D-08 1.19D-08 157.1 Final RHF results ------------------ - Total SCF energy = -75.890352728597 - One-electron energy = -123.359652166418 - Two-electron energy = 37.931347178011 - Nuclear repulsion energy = 9.537952259810 + Total SCF energy = -75.890352728656 + One-electron energy = -123.359652165161 + Two-electron energy = 37.931347177466 + Nuclear repulsion energy = 9.537952259040 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5700 - 2 -1.3996 - 3 -0.6877 - 4 -0.5798 - 5 -0.5113 - 6 0.1571 - 7 0.3108 - 8 0.8959 - 9 1.1051 - 10 1.1606 - 11 1.2662 - 12 1.5039 - 13 1.5217 - 14 1.9905 - 15 2.0237 + 1 -20.5700 + 2 -1.3996 + 3 -0.6877 + 4 -0.5798 + 5 -0.5113 + 6 0.1571 + 7 0.3108 + 8 0.8959 + 9 1.1051 + 10 1.1606 + 11 1.2662 + 12 1.5039 + 13 1.5217 + 14 1.9905 + 15 2.0237 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.399628D+00 - MO Center= 1.2D-01, -5.9D-14, -1.0D-01, r^2= 4.5D-01 + MO Center= 1.2D-01, 8.0D-14, -1.0D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468511 1 O s 6 0.389024 1 O s 18 0.216236 3 H s 1 -0.206950 1 O s Vector 3 Occ=2.000000D+00 E=-6.877208D-01 - MO Center= -7.2D-02, 1.7D-14, 1.2D-01, r^2= 6.3D-01 + MO Center= -7.2D-02, 3.3D-14, 1.2D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.403612 1 O px 5 -0.374773 1 O pz @@ -144988,22 +145868,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.151319 1 O s Vector 4 Occ=2.000000D+00 E=-5.798397D-01 - MO Center= -1.6D-01, 3.3D-14, -6.0D-02, r^2= 9.3D-01 + MO Center= -1.6D-01, -4.3D-14, -6.0D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.380798 1 O pz 3 0.315215 1 O px 9 0.293010 1 O pz 16 -0.249301 2 H s - 17 -0.228152 2 H s 7 0.227713 1 O px + 7 0.227713 1 O px 17 -0.228152 2 H s 6 0.205882 1 O s Vector 5 Occ=2.000000D+00 E=-5.112987D-01 - MO Center= 2.7D-02, 1.6D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 2.7D-02, -2.2D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647377 1 O py 8 0.502691 1 O py Vector 6 Occ=0.000000D+00 E= 1.571126D-01 - MO Center= -5.6D-01, -9.3D-15, -7.2D-01, r^2= 1.9D+00 + MO Center= -5.6D-01, -2.5D-14, -7.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.087523 2 H s 6 -0.969396 1 O s @@ -145012,7 +145892,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.231181 1 O px 16 0.150597 2 H s Vector 7 Occ=0.000000D+00 E= 3.107920D-01 - MO Center= 6.2D-01, -5.3D-14, -7.6D-01, r^2= 2.1D+00 + MO Center= 6.2D-01, -3.4D-14, -7.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.181584 3 H s 6 -1.240215 1 O s @@ -145020,7 +145900,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.311374 1 O pz 3 -0.259640 1 O px Vector 8 Occ=0.000000D+00 E= 8.958681D-01 - MO Center= -7.2D-01, 5.5D-15, -5.4D-01, r^2= 1.4D+00 + MO Center= -7.2D-01, -1.2D-14, -5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.161924 2 H s 16 -1.049832 2 H s @@ -145030,7 +145910,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.210156 1 O s Vector 9 Occ=0.000000D+00 E= 1.105081D+00 - MO Center= -2.4D-01, -7.6D-14, 5.5D-01, r^2= 1.3D+00 + MO Center= -2.4D-01, 3.0D-13, 5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.646324 1 O s 2 -0.947590 1 O s @@ -145040,13 +145920,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.346499 1 O dzz 10 -0.320150 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.160608D+00 - MO Center= 1.9D-02, 3.6D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.9D-02, -1.1D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040353 1 O py 4 -0.957339 1 O py Vector 11 Occ=0.000000D+00 E= 1.266203D+00 - MO Center= 1.8D-01, -7.9D-15, 1.7D-01, r^2= 1.2D+00 + MO Center= 1.8D-01, 2.3D-14, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.259043 1 O px 6 0.721155 1 O s @@ -145056,7 +145936,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.151137 2 H s Vector 12 Occ=0.000000D+00 E= 1.503916D+00 - MO Center= 2.8D-01, -6.6D-15, -3.8D-01, r^2= 1.4D+00 + MO Center= 2.8D-01, -1.7D-13, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.610744 1 O s 19 -1.733660 3 H s @@ -145066,7 +145946,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.460387 2 H s 13 -0.273740 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.521674D+00 - MO Center= 1.0D-01, -5.4D-14, -1.2D-01, r^2= 8.7D-01 + MO Center= 1.0D-01, 1.6D-13, -1.2D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.942895 3 H s 3 -0.687418 1 O px @@ -145076,14 +145956,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 0.290263 1 O dzz 13 -0.272498 1 O dyy Vector 14 Occ=0.000000D+00 E= 1.990522D+00 - MO Center= 1.8D-02, 1.1D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.8D-02, -1.2D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.927655 1 O dxx 15 -0.763899 1 O dzz 12 -0.266046 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.023652D+00 - MO Center= 7.5D-03, 5.4D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 7.5D-03, 1.6D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.431589 1 O dyz 11 -0.972476 1 O dxy @@ -145091,13 +145971,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.495350336685 0.000000000000 -1.474464012007 - 0.000000000000 6.758390709265 0.000000000000 - -1.474464012007 0.000000000000 3.263040372580 + 3.495350336933 0.000000000000 -1.474464012034 + 0.000000000000 6.758390710146 0.000000000000 + -1.474464012034 0.000000000000 3.263040373213 Mulliken analysis of the total density -------------------------------------- @@ -145123,7 +146003,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.410937 0.000000 1.384639 2 0 2 0 -5.377709 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.921097 0.000000 3.142282 NWChem Property Module @@ -145136,10 +146016,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9977191256 A.U. - DMX -0.0853023412 DMXEFC 0.0000000000 + DMX -0.0853023411 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.9940658752 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. @@ -145168,8 +146048,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -145183,7 +146063,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 82.3s + Forming initial guess at 160.4s Loading old vectors from job with title : @@ -145191,7 +146071,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 82.3s + Starting SCF solution at 160.4s @@ -145206,55 +146086,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8848870541 1.11D-01 4.34D-02 77.2 - 2 -75.8857403355 6.00D-03 2.50D-03 77.2 - 3 -75.8857433516 1.94D-05 6.30D-06 77.2 - 4 -75.8857433517 2.13D-08 9.14D-09 77.3 + 1 -75.8848870542 1.11D-01 4.34D-02 157.1 + 2 -75.8857403356 6.00D-03 2.50D-03 157.2 + 3 -75.8857433517 1.94D-05 6.30D-06 157.3 + 4 -75.8857433517 2.13D-08 9.14D-09 157.4 Final RHF results ------------------ - Total SCF energy = -75.885743351692 - One-electron energy = -123.587340240325 - Two-electron energy = 38.041003433947 - Nuclear repulsion energy = 9.660593454686 + Total SCF energy = -75.885743351745 + One-electron energy = -123.587340239311 + Two-electron energy = 38.041003433505 + Nuclear repulsion energy = 9.660593454060 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5649 - 2 -1.4024 - 3 -0.6980 - 4 -0.5774 - 5 -0.5099 - 6 0.1638 - 7 0.3123 - 8 0.9057 - 9 1.1065 - 10 1.1620 - 11 1.2706 - 12 1.5015 - 13 1.5491 - 14 1.9850 - 15 2.0235 + 1 -20.5649 + 2 -1.4024 + 3 -0.6980 + 4 -0.5774 + 5 -0.5099 + 6 0.1638 + 7 0.3123 + 8 0.9057 + 9 1.1065 + 10 1.1620 + 11 1.2706 + 12 1.5015 + 13 1.5491 + 14 1.9850 + 15 2.0235 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.402392D+00 - MO Center= 1.3D-01, -6.0D-14, -9.5D-02, r^2= 4.4D-01 + MO Center= 1.3D-01, 8.2D-14, -9.5D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469523 1 O s 6 0.383014 1 O s 18 0.221080 3 H s 1 -0.207588 1 O s Vector 3 Occ=2.000000D+00 E=-6.980051D-01 - MO Center= -1.0D-01, 1.0D-14, 7.5D-02, r^2= 6.6D-01 + MO Center= -1.0D-01, 2.5D-14, 7.5D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.439960 1 O px 6 -0.325404 1 O s @@ -145262,22 +146142,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.245717 1 O px 9 -0.153424 1 O pz Vector 4 Occ=2.000000D+00 E=-5.774432D-01 - MO Center= -1.3D-01, 4.3D-14, -5.7D-03, r^2= 9.0D-01 + MO Center= -1.3D-01, -4.0D-14, -5.7D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.437088 1 O pz 9 0.328208 1 O pz - 3 0.257055 1 O px 16 -0.234765 2 H s - 6 0.233704 1 O s 17 -0.207989 2 H s + 3 0.257055 1 O px 6 0.233704 1 O s + 16 -0.234765 2 H s 17 -0.207989 2 H s 7 0.190961 1 O px Vector 5 Occ=2.000000D+00 E=-5.099205D-01 - MO Center= 2.8D-02, 1.6D-13, 1.0D-01, r^2= 5.9D-01 + MO Center= 2.8D-02, -2.2D-13, 1.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646809 1 O py 8 0.503332 1 O py Vector 6 Occ=0.000000D+00 E= 1.637571D-01 - MO Center= -6.0D-01, -8.1D-15, -6.9D-01, r^2= 1.9D+00 + MO Center= -6.0D-01, -2.6D-14, -6.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.112704 2 H s 6 -1.013274 1 O s @@ -145286,7 +146166,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.226251 1 O pz Vector 7 Occ=0.000000D+00 E= 3.122936D-01 - MO Center= 6.6D-01, -5.9D-14, -7.3D-01, r^2= 2.1D+00 + MO Center= 6.6D-01, -2.9D-14, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.178828 3 H s 6 -1.261118 1 O s @@ -145294,7 +146174,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.284424 1 O pz 3 -0.256987 1 O px Vector 8 Occ=0.000000D+00 E= 9.057451D-01 - MO Center= -7.4D-01, 5.1D-15, -4.9D-01, r^2= 1.4D+00 + MO Center= -7.4D-01, -1.2D-14, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.124229 2 H s 16 -1.061017 2 H s @@ -145304,7 +146184,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.205976 1 O s Vector 9 Occ=0.000000D+00 E= 1.106466D+00 - MO Center= -2.7D-01, -6.1D-14, 5.3D-01, r^2= 1.2D+00 + MO Center= -2.7D-01, 2.4D-13, 5.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.491326 1 O s 2 -0.893962 1 O s @@ -145314,13 +146194,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.334225 1 O dzz 10 -0.298081 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.162020D+00 - MO Center= 1.9D-02, 1.5D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.9D-02, -4.0D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040099 1 O py 4 -0.957674 1 O py Vector 11 Occ=0.000000D+00 E= 1.270607D+00 - MO Center= 1.9D-01, -5.0D-15, 1.9D-01, r^2= 1.2D+00 + MO Center= 1.9D-01, 2.2D-14, 1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.314803 1 O px 6 0.825431 1 O s @@ -145329,7 +146209,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.548360 1 O pz 12 0.177164 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.501454D+00 - MO Center= 1.4D-01, -1.5D-14, -3.5D-01, r^2= 1.4D+00 + MO Center= 1.4D-01, -1.9D-13, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.781494 1 O s 19 -1.559888 3 H s @@ -145339,7 +146219,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.353183 1 O px 18 -0.313686 3 H s Vector 13 Occ=0.000000D+00 E= 1.549110D+00 - MO Center= 2.7D-01, -2.9D-14, -1.8D-01, r^2= 8.1D-01 + MO Center= 2.7D-01, 1.6D-13, -1.8D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.925399 3 H s 18 -0.883902 3 H s @@ -145349,14 +146229,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.335129 1 O pz 17 -0.265709 2 H s Vector 14 Occ=0.000000D+00 E= 1.985049D+00 - MO Center= 1.7D-02, -4.2D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.7D-02, 3.4D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.868700 1 O dzz 10 -0.850927 1 O dxx 12 0.186898 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.023467D+00 - MO Center= 6.1D-03, 1.8D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 6.1D-03, 5.1D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.262404 1 O dyz 11 -1.184103 1 O dxy @@ -145364,13 +146244,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.099928079205 0.000000000000 -1.448963003175 - 0.000000000000 6.649165150573 0.000000000000 - -1.448963003175 0.000000000000 3.549237071368 + 3.099928079463 0.000000000000 -1.448963003182 + 0.000000000000 6.649165151229 0.000000000000 + -1.448963003182 0.000000000000 3.549237071766 Mulliken analysis of the total density -------------------------------------- @@ -145396,7 +146276,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.422169 0.000000 1.362255 2 0 2 0 -5.357068 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.058438 0.000000 2.785646 NWChem Property Module @@ -145409,17 +146289,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9622808488 A.U. DMX -0.1020154122 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9568580289 DMZEFC 0.0000000000 + DMZ -0.9568580290 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9622808488 A.U. Dipole moment 2.4458924359 Debye(s) - DMX -0.2592992736 DMXEFC 0.0000000000 + DMX -0.2592992735 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.4321088986 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) @@ -145441,8 +146321,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -145456,7 +146336,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 82.4s + Forming initial guess at 160.7s Loading old vectors from job with title : @@ -145464,7 +146344,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 82.4s + Starting SCF solution at 160.7s @@ -145479,55 +146359,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8795008451 1.07D-01 4.26D-02 77.3 - 2 -75.8802683007 6.07D-03 2.25D-03 77.3 - 3 -75.8802714465 1.83D-05 8.75D-06 77.4 - 4 -75.8802714465 9.95D-08 4.35D-08 77.4 + 1 -75.8795008452 1.07D-01 4.26D-02 157.4 + 2 -75.8802683008 6.07D-03 2.25D-03 157.5 + 3 -75.8802714465 1.83D-05 8.75D-06 157.6 + 4 -75.8802714466 9.95D-08 4.35D-08 157.7 Final RHF results ------------------ - Total SCF energy = -75.880271446518 - One-electron energy = -123.764001864767 - Two-electron energy = 38.129711430576 - Nuclear repulsion energy = 9.754018987673 + Total SCF energy = -75.880271446561 + One-electron energy = -123.764001864058 + Two-electron energy = 38.129711430264 + Nuclear repulsion energy = 9.754018987233 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5600 - 2 -1.4031 - 3 -0.7094 - 4 -0.5717 - 5 -0.5081 - 6 0.1690 - 7 0.3131 - 8 0.9177 - 9 1.1073 - 10 1.1636 - 11 1.2732 - 12 1.4876 - 13 1.5669 - 14 1.9908 - 15 2.0223 + 1 -20.5600 + 2 -1.4031 + 3 -0.7094 + 4 -0.5717 + 5 -0.5081 + 6 0.1690 + 7 0.3131 + 8 0.9177 + 9 1.1073 + 10 1.1636 + 11 1.2732 + 12 1.4876 + 13 1.5669 + 14 1.9908 + 15 2.0223 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.403150D+00 - MO Center= 1.5D-01, -6.1D-14, -8.7D-02, r^2= 4.4D-01 + MO Center= 1.5D-01, 8.4D-14, -8.7D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470391 1 O s 6 0.379085 1 O s 18 0.224932 3 H s 1 -0.208271 1 O s Vector 3 Occ=2.000000D+00 E=-7.093593D-01 - MO Center= -1.3D-01, 5.9D-15, 4.0D-02, r^2= 6.7D-01 + MO Center= -1.3D-01, 1.8D-14, 4.0D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.463950 1 O px 6 -0.303170 1 O s @@ -145535,7 +146415,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.256490 1 O px Vector 4 Occ=2.000000D+00 E=-5.716760D-01 - MO Center= -1.2D-01, 5.0D-14, 3.9D-02, r^2= 8.6D-01 + MO Center= -1.2D-01, -3.8D-14, 3.9D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.478585 1 O pz 9 0.355377 1 O pz @@ -145544,13 +146424,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.158849 1 O px Vector 5 Occ=2.000000D+00 E=-5.081111D-01 - MO Center= 2.9D-02, 1.6D-13, 1.0D-01, r^2= 5.9D-01 + MO Center= 2.9D-02, -2.2D-13, 1.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646168 1 O py 8 0.504069 1 O py Vector 6 Occ=0.000000D+00 E= 1.689611D-01 - MO Center= -6.4D-01, -6.1D-15, -6.6D-01, r^2= 2.0D+00 + MO Center= -6.4D-01, -2.7D-14, -6.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.136857 2 H s 6 -1.048000 1 O s @@ -145559,7 +146439,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.220089 1 O pz Vector 7 Occ=0.000000D+00 E= 3.131489D-01 - MO Center= 7.1D-01, -6.5D-14, -6.9D-01, r^2= 2.1D+00 + MO Center= 7.1D-01, -2.5D-14, -6.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.175919 3 H s 6 -1.279381 1 O s @@ -145567,7 +146447,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.257636 1 O pz 3 -0.253103 1 O px Vector 8 Occ=0.000000D+00 E= 9.176707D-01 - MO Center= -7.7D-01, 3.3D-15, -4.5D-01, r^2= 1.4D+00 + MO Center= -7.7D-01, -1.1D-14, -4.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.101494 2 H s 16 -1.083037 2 H s @@ -145577,7 +146457,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.207886 1 O s Vector 9 Occ=0.000000D+00 E= 1.107261D+00 - MO Center= -2.9D-01, -4.5D-14, 5.0D-01, r^2= 1.2D+00 + MO Center= -2.9D-01, 1.8D-13, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.301010 1 O s 9 0.855542 1 O pz @@ -145587,13 +146467,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.317529 1 O dzz 10 -0.273298 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.163590D+00 - MO Center= 1.9D-02, -1.0D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.9D-02, 6.0D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039793 1 O py 4 -0.958063 1 O py Vector 11 Occ=0.000000D+00 E= 1.273224D+00 - MO Center= 2.1D-01, -2.5D-15, 2.2D-01, r^2= 1.2D+00 + MO Center= 2.1D-01, 1.6D-14, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.362456 1 O px 6 0.989869 1 O s @@ -145603,17 +146483,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.175826 1 O s Vector 12 Occ=0.000000D+00 E= 1.487597D+00 - MO Center= 6.1D-02, -1.0D-14, -3.4D-01, r^2= 1.4D+00 + MO Center= 6.1D-02, -2.0D-13, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.766888 1 O s 19 -1.391426 3 H s - 2 -1.384863 1 O s 9 -1.245822 1 O pz + 6 3.766888 1 O s 2 -1.384863 1 O s + 19 -1.391426 3 H s 9 -1.245822 1 O pz 10 -0.614168 1 O dxx 16 -0.504841 2 H s 15 -0.449256 1 O dzz 18 -0.422850 3 H s 5 0.410675 1 O pz 7 0.225562 1 O px Vector 13 Occ=0.000000D+00 E= 1.566920D+00 - MO Center= 3.8D-01, -1.5D-14, -2.0D-01, r^2= 8.0D-01 + MO Center= 3.8D-01, 1.2D-13, -2.0D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.157356 3 H s 6 -1.041537 1 O s @@ -145623,14 +146503,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.379800 1 O pz 17 -0.228177 2 H s Vector 14 Occ=0.000000D+00 E= 1.990780D+00 - MO Center= 1.4D-02, -1.7D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.4D-02, 2.3D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.946144 1 O dzz 10 -0.751850 1 O dxx 13 -0.161537 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.022313D+00 - MO Center= 5.9D-03, 2.7D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 5.9D-03, -5.0D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.370026 1 O dxy 14 -1.058034 1 O dyz @@ -145638,13 +146518,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.729110957170 0.000000000000 -1.423461994479 - 0.000000000000 6.577438453114 0.000000000000 - -1.423461994479 0.000000000000 3.848327495943 + 2.729110957435 0.000000000000 -1.423461994466 + 0.000000000000 6.577438453517 0.000000000000 + -1.423461994466 0.000000000000 3.848327496083 Mulliken analysis of the total density -------------------------------------- @@ -145670,7 +146550,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.435028 0.000000 1.339870 2 0 2 0 -5.340918 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.194733 0.000000 2.452070 NWChem Property Module @@ -145683,7 +146563,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9257358723 A.U. DMX -0.1203737523 DMXEFC 0.0000000000 @@ -145692,12 +146572,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9257358723 A.U. - Dipole moment 2.3530036690 Debye(s) - DMX -0.3059618724 DMXEFC 0.0000000000 + Dipole moment 2.3530036691 Debye(s) + DMX -0.3059618723 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -2.3330267035 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3530036690 DEBYE(S) + Total dipole 2.3530036691 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -145715,8 +146595,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -145730,7 +146610,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 82.6s + Forming initial guess at 161.0s Loading old vectors from job with title : @@ -145738,7 +146618,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 82.6s + Starting SCF solution at 161.0s @@ -145753,63 +146633,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8742355561 1.04D-01 3.95D-02 77.4 - 2 -75.8749458952 6.19D-03 2.28D-03 77.5 - 3 -75.8749492910 2.09D-05 8.71D-06 77.5 - 4 -75.8749492910 1.53D-08 5.25D-09 77.5 + 1 -75.8742355562 1.04D-01 3.95D-02 157.7 + 2 -75.8749458953 6.19D-03 2.28D-03 157.8 + 3 -75.8749492910 2.09D-05 8.71D-06 157.9 + 4 -75.8749492911 1.53D-08 5.25D-09 158.0 Final RHF results ------------------ - Total SCF energy = -75.874949291042 - One-electron energy = -123.884421754058 - Two-electron energy = 38.195553217110 - Nuclear repulsion energy = 9.813919245905 + Total SCF energy = -75.874949291070 + One-electron energy = -123.884421753716 + Two-electron energy = 38.195553216953 + Nuclear repulsion energy = 9.813919245692 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5552 - 2 -1.4017 - 3 -0.7205 - 4 -0.5634 - 5 -0.5058 - 6 0.1725 - 7 0.3135 - 8 0.9298 - 9 1.1080 - 10 1.1654 - 11 1.2755 - 12 1.4645 - 13 1.5778 - 14 2.0057 - 15 2.0202 + 1 -20.5552 + 2 -1.4017 + 3 -0.7205 + 4 -0.5634 + 5 -0.5058 + 6 0.1725 + 7 0.3135 + 8 0.9298 + 9 1.1080 + 10 1.1654 + 11 1.2755 + 12 1.4645 + 13 1.5778 + 14 2.0057 + 15 2.0202 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.401746D+00 - MO Center= 1.6D-01, -6.1D-14, -7.7D-02, r^2= 4.4D-01 + MO Center= 1.6D-01, 8.7D-14, -7.7D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471091 1 O s 6 0.377513 1 O s 18 0.227530 3 H s 1 -0.208959 1 O s Vector 3 Occ=2.000000D+00 E=-7.204978D-01 - MO Center= -1.5D-01, 3.1D-15, 1.4D-02, r^2= 6.8D-01 + MO Center= -1.5D-01, 1.2D-14, 1.4D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.479093 1 O px 6 -0.284683 1 O s - 18 0.261819 3 H s 7 0.261808 1 O px + 7 0.261808 1 O px 18 0.261819 3 H s 5 -0.229352 1 O pz 16 -0.161237 2 H s Vector 4 Occ=2.000000D+00 E=-5.633726D-01 - MO Center= -1.0D-01, 5.5D-14, 7.2D-02, r^2= 8.3D-01 + MO Center= -1.0D-01, -3.8D-14, 7.2D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.508817 1 O pz 9 0.377164 1 O pz @@ -145817,13 +146697,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.177199 2 H s 3 0.162157 1 O px Vector 5 Occ=2.000000D+00 E=-5.058203D-01 - MO Center= 3.0D-02, 1.7D-13, 9.6D-02, r^2= 5.9D-01 + MO Center= 3.0D-02, -2.2D-13, 9.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645405 1 O py 8 0.504953 1 O py Vector 6 Occ=0.000000D+00 E= 1.724990D-01 - MO Center= -6.9D-01, -3.3D-15, -6.2D-01, r^2= 2.0D+00 + MO Center= -6.9D-01, -2.8D-14, -6.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.158796 2 H s 6 -1.072199 1 O s @@ -145832,7 +146712,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.214639 1 O pz Vector 7 Occ=0.000000D+00 E= 3.134996D-01 - MO Center= 7.6D-01, -7.1D-14, -6.4D-01, r^2= 2.1D+00 + MO Center= 7.6D-01, -2.1D-14, -6.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.172223 3 H s 6 -1.295079 1 O s @@ -145840,7 +146720,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.248282 1 O px 9 0.231490 1 O pz Vector 8 Occ=0.000000D+00 E= 9.298356D-01 - MO Center= -8.1D-01, -5.2D-16, -4.4D-01, r^2= 1.3D+00 + MO Center= -8.1D-01, -7.0D-15, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.114179 2 H s 17 -1.097911 2 H s @@ -145850,7 +146730,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.215693 1 O s Vector 9 Occ=0.000000D+00 E= 1.108027D+00 - MO Center= -3.1D-01, -2.8D-14, 4.8D-01, r^2= 1.2D+00 + MO Center= -3.1D-01, 1.1D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.078022 1 O s 9 0.897288 1 O pz @@ -145860,13 +146740,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.293031 1 O dyy 3 0.259813 1 O px Vector 10 Occ=0.000000D+00 E= 1.165368D+00 - MO Center= 1.8D-02, -4.6D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.8D-02, 1.8D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039409 1 O py 4 -0.958541 1 O py Vector 11 Occ=0.000000D+00 E= 1.275501D+00 - MO Center= 2.5D-01, 3.2D-15, 2.5D-01, r^2= 1.1D+00 + MO Center= 2.5D-01, 3.5D-15, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.404489 1 O px 6 1.201530 1 O s @@ -145876,7 +146756,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.199811 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.464502D+00 - MO Center= -5.1D-04, 6.1D-16, -3.3D-01, r^2= 1.3D+00 + MO Center= -5.1D-04, -2.2D-13, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.665628 1 O s 2 -1.338302 1 O s @@ -145886,7 +146766,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.364980 1 O pz 17 -0.321864 2 H s Vector 13 Occ=0.000000D+00 E= 1.577789D+00 - MO Center= 4.6D-01, -5.1D-15, -2.1D-01, r^2= 8.1D-01 + MO Center= 4.6D-01, 9.0D-14, -2.1D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.520728 1 O s 19 -1.317074 3 H s @@ -145896,14 +146776,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.388406 1 O pz 9 -0.237434 1 O pz Vector 14 Occ=0.000000D+00 E= 2.005696D+00 - MO Center= 1.2D-02, -2.3D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.2D-02, 4.1D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.991706 1 O dzz 10 -0.644436 1 O dxx 13 -0.299140 1 O dyy 6 -0.209723 1 O s Vector 15 Occ=0.000000D+00 E= 2.020235D+00 - MO Center= 6.7D-03, 3.5D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 6.7D-03, -1.2D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.507093 1 O dxy 14 -0.851837 1 O dyz @@ -145915,9 +146795,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.382898970580 0.000000000000 -1.397960985920 - 0.000000000000 6.543210616886 0.000000000000 - -1.397960985920 0.000000000000 4.160311646306 + 2.382898970848 0.000000000000 -1.397960985887 + 0.000000000000 6.543210617011 0.000000000000 + -1.397960985887 0.000000000000 4.160311646163 Mulliken analysis of the total density -------------------------------------- @@ -145943,7 +146823,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.449352 0.000000 1.317485 2 0 2 0 -5.329982 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.329411 0.000000 2.141552 NWChem Property Module @@ -145959,18 +146839,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8883838153 A.U. - DMX -0.1402053310 DMXEFC 0.0000000000 + DMX -0.1402053309 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8772504023 DMZEFC 0.0000000000 + DMZ -0.8772504024 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8883838153 A.U. - Dipole moment 2.2580634923 Debye(s) + Dipole moment 2.2580634924 Debye(s) DMX -0.3563690984 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2297649654 DMZEFC 0.0000000000 + DMZ -2.2297649655 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2580634923 DEBYE(S) + Total dipole 2.2580634924 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -145988,8 +146868,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -146003,7 +146883,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 82.7s + Forming initial guess at 161.3s Loading old vectors from job with title : @@ -146011,7 +146891,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 82.7s + Starting SCF solution at 161.3s @@ -146026,55 +146906,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8699868454 1.04D-01 4.04D-02 77.6 - 2 -75.8706665618 5.72D-03 2.00D-03 77.6 - 3 -75.8706695069 1.61D-05 6.89D-06 77.6 - 4 -75.8706695069 2.72D-08 1.30D-08 77.7 + 1 -75.8699868454 1.04D-01 4.04D-02 158.0 + 2 -75.8706665618 5.72D-03 2.00D-03 158.1 + 3 -75.8706695069 1.61D-05 6.89D-06 158.2 + 4 -75.8706695069 2.72D-08 1.30D-08 158.3 Final RHF results ------------------ - Total SCF energy = -75.870669506929 - One-electron energy = -123.945169616176 - Two-electron energy = 38.237369081676 - Nuclear repulsion energy = 9.837131027572 + Total SCF energy = -75.870669506932 + One-electron energy = -123.945169616307 + Two-electron energy = 38.237369081745 + Nuclear repulsion energy = 9.837131027630 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5505 - 2 -1.3981 - 3 -0.7304 - 4 -0.5532 - 5 -0.5030 - 6 0.1742 - 7 0.3135 - 8 0.9392 - 9 1.1103 - 10 1.1674 - 11 1.2793 - 12 1.4373 - 13 1.5836 - 14 2.0177 - 15 2.0253 + 1 -20.5505 + 2 -1.3981 + 3 -0.7304 + 4 -0.5532 + 5 -0.5030 + 6 0.1742 + 7 0.3135 + 8 0.9392 + 9 1.1103 + 10 1.1674 + 11 1.2793 + 12 1.4373 + 13 1.5836 + 14 2.0177 + 15 2.0253 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.398070D+00 - MO Center= 1.7D-01, -6.2D-14, -6.5D-02, r^2= 4.4D-01 + MO Center= 1.7D-01, 9.0D-14, -6.5D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471649 1 O s 6 0.378328 1 O s 18 0.228668 3 H s 1 -0.209611 1 O s Vector 3 Occ=2.000000D+00 E=-7.303647D-01 - MO Center= -1.7D-01, 1.4D-15, -3.9D-03, r^2= 6.9D-01 + MO Center= -1.7D-01, 7.3D-15, -3.9D-03, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.488428 1 O px 6 -0.269293 1 O s @@ -146082,7 +146962,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.191814 1 O pz 16 -0.175301 2 H s Vector 4 Occ=2.000000D+00 E=-5.532472D-01 - MO Center= -8.9D-02, 5.9D-14, 9.6D-02, r^2= 8.0D-01 + MO Center= -8.9D-02, -3.9D-14, 9.6D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.531317 1 O pz 9 0.395786 1 O pz @@ -146090,13 +146970,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.166515 2 H s Vector 5 Occ=2.000000D+00 E=-5.029961D-01 - MO Center= 3.1D-02, 1.7D-13, 9.2D-02, r^2= 6.0D-01 + MO Center= 3.1D-02, -2.3D-13, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644479 1 O py 8 0.506025 1 O py Vector 6 Occ=0.000000D+00 E= 1.741739D-01 - MO Center= -7.4D-01, -1.3D-16, -5.8D-01, r^2= 2.0D+00 + MO Center= -7.4D-01, -2.9D-14, -5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.177073 2 H s 6 -1.085570 1 O s @@ -146105,7 +146985,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.209541 1 O pz Vector 7 Occ=0.000000D+00 E= 3.135250D-01 - MO Center= 8.1D-01, -7.6D-14, -5.9D-01, r^2= 2.2D+00 + MO Center= 8.1D-01, -1.7D-14, -5.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.166898 3 H s 6 -1.307615 1 O s @@ -146113,7 +146993,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.242936 1 O px 9 0.206111 1 O pz Vector 8 Occ=0.000000D+00 E= 9.392037D-01 - MO Center= -8.6D-01, -8.6D-15, -4.5D-01, r^2= 1.2D+00 + MO Center= -8.6D-01, 4.5D-15, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.147420 2 H s 17 -1.112757 2 H s @@ -146123,7 +147003,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.165307 3 H s Vector 9 Occ=0.000000D+00 E= 1.110262D+00 - MO Center= -3.0D-01, -1.4D-14, 4.6D-01, r^2= 1.2D+00 + MO Center= -3.0D-01, 5.4D-14, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.932731 1 O pz 6 0.844356 1 O s @@ -146133,23 +147013,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.260885 1 O dyy 3 0.251869 1 O px Vector 10 Occ=0.000000D+00 E= 1.167410D+00 - MO Center= 1.8D-02, -8.0D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.8D-02, 2.9D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038928 1 O py 4 -0.959140 1 O py Vector 11 Occ=0.000000D+00 E= 1.279311D+00 - MO Center= 3.0D-01, 9.0D-15, 2.9D-01, r^2= 1.1D+00 + MO Center= 3.0D-01, -1.2D-14, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.442792 1 O px 6 1.441227 1 O s + 6 1.441227 1 O s 7 1.442792 1 O px 19 -0.849181 3 H s 18 -0.729209 3 H s 5 -0.546359 1 O pz 3 -0.506750 1 O px 17 0.434269 2 H s 2 -0.329303 1 O s 12 0.226211 1 O dxz 10 -0.179450 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.437310D+00 - MO Center= -5.3D-02, 1.9D-14, -3.1D-01, r^2= 1.3D+00 + MO Center= -5.3D-02, -2.5D-13, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.521196 1 O s 2 -1.296063 1 O s @@ -146159,7 +147039,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.366284 1 O px 15 -0.364491 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.583648D+00 - MO Center= 5.1D-01, 1.7D-16, -2.0D-01, r^2= 8.3D-01 + MO Center= 5.1D-01, 6.1D-14, -2.0D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.851382 1 O s 19 -1.417260 3 H s @@ -146169,13 +147049,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.374710 1 O pz 9 -0.308631 1 O pz Vector 14 Occ=0.000000D+00 E= 2.017661D+00 - MO Center= 7.9D-03, 3.9D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 7.9D-03, -1.7D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.596847 1 O dxy 14 -0.668909 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.025317D+00 - MO Center= 1.0D-02, -2.5D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.0D-02, 5.5D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010590 1 O dzz 10 -0.538540 1 O dxx @@ -146188,9 +147068,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.061292119436 0.000000000000 -1.372459977497 - 0.000000000000 6.546481641892 0.000000000000 - -1.372459977497 0.000000000000 4.485189522456 + 2.061292119175 0.000000000000 -1.372459977400 + 0.000000000000 6.546481641749 0.000000000000 + -1.372459977400 0.000000000000 4.485189522574 Mulliken analysis of the total density -------------------------------------- @@ -146216,7 +147096,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.465119 0.000000 1.295100 2 0 2 0 -5.324767 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.461861 0.000000 1.854093 NWChem Property Module @@ -146234,14 +147114,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8503632117 A.U. DMX -0.1615115470 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8348841908 DMZEFC 0.0000000000 + DMZ -0.8348841907 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8503632117 A.U. Dipole moment 2.1614240270 Debye(s) DMX -0.4105245072 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1220799829 DMZEFC 0.0000000000 + DMZ -2.1220799828 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1614240270 DEBYE(S) @@ -146261,8 +147141,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -146276,7 +147156,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 82.9s + Forming initial guess at 161.6s Loading old vectors from job with title : @@ -146284,7 +147164,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 82.9s + Starting SCF solution at 161.6s @@ -146299,55 +147179,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8673707222 1.04D-01 4.13D-02 77.7 - 2 -75.8680437491 3.28D-03 1.31D-03 77.7 - 3 -75.8680448930 8.14D-06 2.98D-06 77.8 - 4 -75.8680448930 9.41D-08 5.11D-08 77.8 + 1 -75.8673707222 1.04D-01 4.13D-02 158.3 + 2 -75.8680437491 3.28D-03 1.31D-03 158.4 + 3 -75.8680448930 8.14D-06 2.98D-06 158.5 + 4 -75.8680448930 9.41D-08 5.11D-08 158.5 Final RHF results ------------------ - Total SCF energy = -75.868044892983 - One-electron energy = -123.944883391146 - Two-electron energy = 38.254854096898 - Nuclear repulsion energy = 9.821984401265 + Total SCF energy = -75.868044892968 + One-electron energy = -123.944883391634 + Two-electron energy = 38.254854097117 + Nuclear repulsion energy = 9.821984401549 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5459 - 2 -1.3921 - 3 -0.7382 - 4 -0.5419 - 5 -0.4996 - 6 0.1738 - 7 0.3134 - 8 0.9421 - 9 1.1162 - 10 1.1698 - 11 1.2869 - 12 1.4108 - 13 1.5851 - 14 2.0151 - 15 2.0457 + 1 -20.5459 + 2 -1.3921 + 3 -0.7382 + 4 -0.5419 + 5 -0.4996 + 6 0.1738 + 7 0.3134 + 8 0.9421 + 9 1.1162 + 10 1.1698 + 11 1.2869 + 12 1.4108 + 13 1.5851 + 14 2.0151 + 15 2.0457 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.392070D+00 - MO Center= 1.8D-01, -6.3D-14, -5.3D-02, r^2= 4.4D-01 + MO Center= 1.8D-01, 9.2D-14, -5.3D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472113 1 O s 6 0.381370 1 O s 18 0.228194 3 H s 1 -0.210195 1 O s Vector 3 Occ=2.000000D+00 E=-7.381681D-01 - MO Center= -1.9D-01, 2.6D-16, -1.6D-02, r^2= 7.0D-01 + MO Center= -1.9D-01, 3.6D-15, -1.6D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493931 1 O px 7 0.264994 1 O px @@ -146355,7 +147235,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.185740 2 H s 5 -0.159282 1 O pz Vector 4 Occ=2.000000D+00 E=-5.418758D-01 - MO Center= -8.0D-02, 6.4D-14, 1.1D-01, r^2= 7.8D-01 + MO Center= -8.0D-02, -4.3D-14, 1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.548602 1 O pz 9 0.412615 1 O pz @@ -146363,13 +147243,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.158040 2 H s Vector 5 Occ=2.000000D+00 E=-4.995881D-01 - MO Center= 3.1D-02, 1.7D-13, 8.8D-02, r^2= 6.0D-01 + MO Center= 3.1D-02, -2.3D-13, 8.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643357 1 O py 8 0.507316 1 O py Vector 6 Occ=0.000000D+00 E= 1.738351D-01 - MO Center= -7.9D-01, 3.0D-15, -5.4D-01, r^2= 2.0D+00 + MO Center= -7.9D-01, -2.9D-14, -5.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.190125 2 H s 6 -1.089100 1 O s @@ -146378,7 +147258,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.204393 1 O pz Vector 7 Occ=0.000000D+00 E= 3.134059D-01 - MO Center= 8.7D-01, -7.9D-14, -5.4D-01, r^2= 2.2D+00 + MO Center= 8.7D-01, -1.5D-14, -5.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.158802 3 H s 6 -1.315558 1 O s @@ -146386,7 +147266,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.237601 1 O px 9 0.181244 1 O pz Vector 8 Occ=0.000000D+00 E= 9.420962D-01 - MO Center= -9.1D-01, -2.3D-14, -4.7D-01, r^2= 1.1D+00 + MO Center= -9.1D-01, 2.6D-14, -4.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.168732 2 H s 17 -1.134900 2 H s @@ -146395,23 +147275,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.190222 1 O px Vector 9 Occ=0.000000D+00 E= 1.116240D+00 - MO Center= -2.8D-01, -4.9D-15, 4.5D-01, r^2= 1.1D+00 + MO Center= -2.8D-01, 1.4D-14, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.954580 1 O pz 7 -0.828300 1 O px - 6 0.649017 1 O s 5 -0.648639 1 O pz + 5 -0.648639 1 O pz 6 0.649017 1 O s 18 0.593402 3 H s 2 -0.578617 1 O s 17 -0.314790 2 H s 15 -0.241101 1 O dzz 19 0.230960 3 H s 3 0.227600 1 O px Vector 10 Occ=0.000000D+00 E= 1.169770D+00 - MO Center= 1.8D-02, -1.0D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.8D-02, 3.9D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038333 1 O py 4 -0.959883 1 O py Vector 11 Occ=0.000000D+00 E= 1.286898D+00 - MO Center= 3.4D-01, 1.3D-14, 3.1D-01, r^2= 1.1D+00 + MO Center= 3.4D-01, -3.0D-14, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.697489 1 O s 7 1.479184 1 O px @@ -146421,7 +147301,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.262848 1 O dxz 10 -0.211817 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.410845D+00 - MO Center= -1.1D-01, 3.7D-14, -2.9D-01, r^2= 1.3D+00 + MO Center= -1.1D-01, -2.9D-13, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.340030 1 O s 2 -1.256736 1 O s @@ -146431,7 +147311,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.350227 1 O pz 15 -0.340786 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.585136D+00 - MO Center= 5.4D-01, 3.6D-15, -1.9D-01, r^2= 8.5D-01 + MO Center= 5.4D-01, 3.8D-14, -1.9D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.068040 1 O s 19 -1.475387 3 H s @@ -146441,13 +147321,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.348360 1 O pz 9 -0.332519 1 O pz Vector 14 Occ=0.000000D+00 E= 2.015142D+00 - MO Center= 9.2D-03, 4.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 9.2D-03, -2.0D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.652667 1 O dxy 14 -0.516085 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.045692D+00 - MO Center= 1.1D-02, -2.0D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 1.1D-02, 6.3D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010272 1 O dzz 13 -0.521931 1 O dyy @@ -146460,9 +147340,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.764290403736 0.000000000000 -1.346958969210 - 0.000000000000 6.587251528129 0.000000000000 - -1.346958969210 0.000000000000 4.822961124393 + 1.764290403514 0.000000000000 -1.346958969093 + 0.000000000000 6.587251527719 0.000000000000 + -1.346958969093 0.000000000000 4.822961124205 Mulliken analysis of the total density -------------------------------------- @@ -146488,7 +147368,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.482342 0.000000 1.272715 2 0 2 0 -5.325579 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.591382 0.000000 1.589693 NWChem Property Module @@ -146510,12 +147390,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8117419927 A.U. - Dipole moment 2.0632579382 Debye(s) + Dipole moment 2.0632579381 Debye(s) DMX -0.4687627667 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0093020649 DMZEFC 0.0000000000 + DMZ -2.0093020648 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0632579382 DEBYE(S) + Total dipole 2.0632579381 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -146533,8 +147413,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -146548,7 +147428,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 83.0s + Forming initial guess at 161.8s Loading old vectors from job with title : @@ -146556,7 +147436,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 83.0s + Starting SCF solution at 161.8s @@ -146571,55 +147451,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8666191437 1.06D-01 4.23D-02 77.8 - 2 -75.8673022935 5.37D-03 2.56D-03 77.9 - 3 -75.8673045698 2.44D-05 8.96D-06 77.9 - 4 -75.8673045699 2.00D-08 7.69D-09 78.0 + 1 -75.8666191436 1.06D-01 4.23D-02 158.6 + 2 -75.8673022934 5.37D-03 2.56D-03 158.6 + 3 -75.8673045698 2.44D-05 8.96D-06 158.7 + 4 -75.8673045699 2.00D-08 7.69D-09 158.8 Final RHF results ------------------ - Total SCF energy = -75.867304569935 - One-electron energy = -123.884368830773 - Two-electron energy = 38.248573109187 - Nuclear repulsion energy = 9.768491151650 + Total SCF energy = -75.867304569904 + One-electron energy = -123.884368831649 + Two-electron energy = 38.248573109567 + Nuclear repulsion energy = 9.768491152178 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5412 - 2 -1.3838 - 3 -0.7433 - 4 -0.5297 - 5 -0.4956 - 6 0.1714 - 7 0.3133 - 8 0.9364 - 9 1.1271 - 10 1.1725 - 11 1.3003 - 12 1.3881 - 13 1.5823 - 14 2.0132 - 15 2.0645 + 1 -20.5412 + 2 -1.3838 + 3 -0.7433 + 4 -0.5297 + 5 -0.4956 + 6 0.1714 + 7 0.3133 + 8 0.9364 + 9 1.1271 + 10 1.1725 + 11 1.3003 + 12 1.3881 + 13 1.5823 + 14 2.0132 + 15 2.0645 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.383758D+00 - MO Center= 1.9D-01, -6.3D-14, -4.0D-02, r^2= 4.5D-01 + MO Center= 1.9D-01, 9.6D-14, -4.0D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472528 1 O s 6 0.386350 1 O s 18 0.226024 3 H s 1 -0.210686 1 O s Vector 3 Occ=2.000000D+00 E=-7.433481D-01 - MO Center= -2.0D-01, -5.1D-16, -2.3D-02, r^2= 7.1D-01 + MO Center= -2.0D-01, 6.5D-16, -2.3D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496782 1 O px 7 0.265701 1 O px @@ -146627,7 +147507,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.193532 2 H s Vector 4 Occ=2.000000D+00 E=-5.297354D-01 - MO Center= -7.1D-02, 6.9D-14, 1.2D-01, r^2= 7.6D-01 + MO Center= -7.1D-02, -4.9D-14, 1.2D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.562313 1 O pz 9 0.428363 1 O pz @@ -146635,13 +147515,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.150995 2 H s Vector 5 Occ=2.000000D+00 E=-4.955527D-01 - MO Center= 3.1D-02, 1.7D-13, 8.5D-02, r^2= 6.0D-01 + MO Center= 3.1D-02, -2.4D-13, 8.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642023 1 O py 8 0.508843 1 O py Vector 6 Occ=0.000000D+00 E= 1.714036D-01 - MO Center= -8.4D-01, 5.6D-15, -4.9D-01, r^2= 1.9D+00 + MO Center= -8.4D-01, -2.8D-14, -4.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.196582 2 H s 6 -1.084909 1 O s @@ -146650,7 +147530,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.198752 1 O pz 16 0.154187 2 H s Vector 7 Occ=0.000000D+00 E= 3.132860D-01 - MO Center= 9.2D-01, -8.0D-14, -4.8D-01, r^2= 2.2D+00 + MO Center= 9.2D-01, -1.5D-14, -4.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.146609 3 H s 6 -1.316843 1 O s @@ -146658,7 +147538,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.232892 1 O px 9 0.156369 1 O pz Vector 8 Occ=0.000000D+00 E= 9.363935D-01 - MO Center= -9.3D-01, -4.1D-14, -4.7D-01, r^2= 1.1D+00 + MO Center= -9.3D-01, 5.6D-14, -4.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.167831 2 H s 17 -1.149345 2 H s @@ -146667,7 +147547,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.163596 1 O pz Vector 9 Occ=0.000000D+00 E= 1.127135D+00 - MO Center= -2.5D-01, 1.8D-15, 4.4D-01, r^2= 1.1D+00 + MO Center= -2.5D-01, -1.9D-14, 4.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.961490 1 O pz 7 -0.805597 1 O px @@ -146677,13 +147557,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.214889 1 O dzz 10 -0.199057 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.172503D+00 - MO Center= 1.8D-02, -1.2D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.8D-02, 4.7D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037620 1 O py 4 -0.960780 1 O py Vector 11 Occ=0.000000D+00 E= 1.300266D+00 - MO Center= 3.6D-01, 1.4D-14, 3.2D-01, r^2= 1.1D+00 + MO Center= 3.6D-01, -5.6D-14, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.009658 1 O s 7 1.502576 1 O px @@ -146693,7 +147573,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.254666 1 O dxx 17 0.209815 2 H s Vector 12 Occ=0.000000D+00 E= 1.388050D+00 - MO Center= -1.7D-01, 5.4D-14, -2.5D-01, r^2= 1.3D+00 + MO Center= -1.7D-01, -3.3D-13, -2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.079980 1 O s 2 -1.203671 1 O s @@ -146703,7 +147583,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.373805 1 O pz 15 -0.324046 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.582313D+00 - MO Center= 5.7D-01, 5.9D-15, -1.7D-01, r^2= 8.7D-01 + MO Center= 5.7D-01, 2.1D-14, -1.7D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.205737 1 O s 19 -1.505556 3 H s @@ -146713,13 +147593,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.326357 1 O pz 15 -0.317512 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.013179D+00 - MO Center= 1.0D-02, 4.1D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 1.0D-02, -2.2D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.686928 1 O dxy 14 -0.390072 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.064527D+00 - MO Center= 1.2D-02, -1.5D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.2D-02, 6.8D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.997324 1 O dzz 13 -0.606056 1 O dyy @@ -146733,9 +147613,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.491893823482 0.000000000000 -1.321457961060 - 0.000000000000 6.665520275599 0.000000000000 - -1.321457961060 0.000000000000 5.173626452117 + 1.491893823295 0.000000000000 -1.321457960923 + 0.000000000000 6.665520274894 0.000000000000 + -1.321457960923 0.000000000000 5.173626451599 Mulliken analysis of the total density -------------------------------------- @@ -146761,7 +147641,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.500964 0.000000 1.250330 2 0 2 0 -5.332517 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.717177 0.000000 1.348353 NWChem Property Module @@ -146776,19 +147656,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7726023700 A.U. + Dipole moment 0.7726023699 A.U. DMX -0.2091402290 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.7437572095 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7726023700 A.U. + Total dipole 0.7726023699 A.U. - Dipole moment 1.9637741883 Debye(s) + Dipole moment 1.9637741882 Debye(s) DMX -0.5315854563 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8904565494 DMZEFC 0.0000000000 + DMZ -1.8904565493 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9637741883 DEBYE(S) + Total dipole 1.9637741882 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -146806,8 +147686,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -146821,7 +147701,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 83.2s + Forming initial guess at 162.1s Loading old vectors from job with title : @@ -146829,7 +147709,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 83.2s + Starting SCF solution at 162.1s @@ -146844,55 +147724,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8675597522 1.08D-01 4.31D-02 78.0 - 2 -75.8682690239 7.27D-03 3.08D-03 78.0 - 3 -75.8682741593 4.42D-05 1.75D-05 78.1 - 4 -75.8682741595 5.64D-08 2.42D-08 78.1 + 1 -75.8675597522 1.08D-01 4.31D-02 158.9 + 2 -75.8682690239 7.27D-03 3.08D-03 158.9 + 3 -75.8682741592 4.42D-05 1.75D-05 159.0 + 4 -75.8682741595 5.64D-08 2.42D-08 159.1 Final RHF results ------------------ - Total SCF energy = -75.868274159529 - One-electron energy = -123.766488486091 - Two-electron energy = 38.219885502283 - Nuclear repulsion energy = 9.678328824280 + Total SCF energy = -75.868274159483 + One-electron energy = -123.766488487371 + Two-electron energy = 38.219885502829 + Nuclear repulsion energy = 9.678328825059 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5365 - 2 -1.3732 - 3 -0.7455 - 4 -0.5172 - 5 -0.4909 - 6 0.1669 - 7 0.3132 - 8 0.9233 - 9 1.1414 - 10 1.1756 - 11 1.3189 - 12 1.3720 - 13 1.5751 - 14 2.0122 - 15 2.0810 + 1 -20.5365 + 2 -1.3732 + 3 -0.7455 + 4 -0.5172 + 5 -0.4909 + 6 0.1669 + 7 0.3132 + 8 0.9233 + 9 1.1414 + 10 1.1756 + 11 1.3189 + 12 1.3720 + 13 1.5751 + 14 2.0122 + 15 2.0810 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.373224D+00 - MO Center= 1.9D-01, -6.3D-14, -2.6D-02, r^2= 4.5D-01 + MO Center= 1.9D-01, 9.9D-14, -2.6D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472918 1 O s 6 0.392935 1 O s 18 0.222163 3 H s 1 -0.211077 1 O s Vector 3 Occ=2.000000D+00 E=-7.455427D-01 - MO Center= -2.0D-01, -1.1D-15, -2.6D-02, r^2= 7.3D-01 + MO Center= -2.0D-01, -1.7D-15, -2.6D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497670 1 O px 7 0.266984 1 O px @@ -146900,20 +147780,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.199320 2 H s Vector 4 Occ=2.000000D+00 E=-5.172348D-01 - MO Center= -6.2D-02, 7.7D-14, 1.2D-01, r^2= 7.4D-01 + MO Center= -6.2D-02, -5.9D-14, 1.2D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.573510 1 O pz 9 0.443327 1 O pz 6 0.237209 1 O s 16 -0.155925 2 H s Vector 5 Occ=2.000000D+00 E=-4.908595D-01 - MO Center= 3.2D-02, 1.6D-13, 8.2D-02, r^2= 6.0D-01 + MO Center= 3.2D-02, -2.4D-13, 8.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640476 1 O py 8 0.510600 1 O py Vector 6 Occ=0.000000D+00 E= 1.668959D-01 - MO Center= -8.9D-01, 7.5D-15, -4.5D-01, r^2= 1.9D+00 + MO Center= -8.9D-01, -2.6D-14, -4.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.195600 2 H s 6 -1.075670 1 O s @@ -146922,7 +147802,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.192153 1 O pz 16 0.162175 2 H s Vector 7 Occ=0.000000D+00 E= 3.132417D-01 - MO Center= 9.7D-01, -8.0D-14, -4.1D-01, r^2= 2.2D+00 + MO Center= 9.7D-01, -1.5D-14, -4.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.129069 3 H s 6 -1.309307 1 O s @@ -146930,33 +147810,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.229416 1 O px Vector 8 Occ=0.000000D+00 E= 9.232837D-01 - MO Center= -9.4D-01, -6.1D-14, -4.6D-01, r^2= 1.1D+00 + MO Center= -9.4D-01, 9.0D-14, -4.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.152782 2 H s 16 -1.149710 2 H s + 16 -1.149710 2 H s 17 1.152782 2 H s 7 0.271151 1 O px 18 -0.222989 3 H s 12 -0.203983 1 O dxz 3 -0.202897 1 O px 6 -0.194778 1 O s 2 0.184567 1 O s 19 -0.164491 3 H s Vector 9 Occ=0.000000D+00 E= 1.141350D+00 - MO Center= -2.1D-01, 1.6D-14, 4.2D-01, r^2= 1.1D+00 + MO Center= -2.1D-01, -4.8D-14, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.961442 1 O pz 5 -0.771477 1 O pz 7 -0.719196 1 O px 6 0.526362 1 O s 18 0.491492 3 H s 2 -0.462801 1 O s - 15 -0.194210 1 O dzz 10 -0.193852 1 O dxx - 19 0.176685 3 H s 13 -0.176229 1 O dyy + 10 -0.193852 1 O dxx 15 -0.194210 1 O dzz + 13 -0.176229 1 O dyy 19 0.176685 3 H s Vector 10 Occ=0.000000D+00 E= 1.175648D+00 - MO Center= 1.8D-02, -1.4D-13, 9.6D-02, r^2= 1.1D+00 + MO Center= 1.8D-02, 5.5D-13, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036788 1 O py 4 -0.961831 1 O py Vector 11 Occ=0.000000D+00 E= 1.318906D+00 - MO Center= 3.6D-01, 3.2D-14, 2.6D-01, r^2= 1.1D+00 + MO Center= 3.6D-01, -1.4D-13, 2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.591838 1 O s 7 1.411108 1 O px @@ -146966,7 +147846,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.228821 2 H s 15 -0.189053 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.372026D+00 - MO Center= -2.4D-01, 6.1D-14, -1.6D-01, r^2= 1.3D+00 + MO Center= -2.4D-01, -3.1D-13, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.489502 1 O s 2 -1.057840 1 O s @@ -146976,7 +147856,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.343250 3 H s 15 -0.292223 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.575078D+00 - MO Center= 6.0D-01, 8.7D-15, -1.5D-01, r^2= 8.9D-01 + MO Center= 6.0D-01, 6.7D-15, -1.5D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.290916 1 O s 19 -1.517496 3 H s @@ -146986,13 +147866,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.344856 1 O dzz 9 -0.301944 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012189D+00 - MO Center= 1.1D-02, 4.0D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= 1.1D-02, -2.3D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.707840 1 O dxy 14 -0.285263 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.080972D+00 - MO Center= 1.3D-02, -8.6D-15, 1.3D-01, r^2= 6.2D-01 + MO Center= 1.3D-02, 6.9D-14, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.977200 1 O dzz 13 -0.673046 1 O dyy @@ -147005,9 +147885,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.244102378673 0.000000000000 -1.295956953046 - 0.000000000000 6.781287884301 0.000000000000 - -1.295956953046 0.000000000000 5.537185505628 + 1.244102378518 0.000000000000 -1.295956952889 + 0.000000000000 6.781287883275 0.000000000000 + -1.295956952889 0.000000000000 5.537185504757 Mulliken analysis of the total density -------------------------------------- @@ -147023,7 +147903,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.235836 0.000000 -0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -147033,7 +147913,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.520777 0.000000 1.227945 2 0 2 0 -5.345474 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.838393 0.000000 1.130071 NWChem Property Module @@ -147048,17 +147928,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7331170445 A.U. + Dipole moment 0.7331170444 A.U. DMX -0.2358361805 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 DMZ -0.6941483248 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7331170445 A.U. + Total dipole 0.7331170444 A.U. Dipole moment 1.8634117430 Debye(s) - DMX -0.5994403096 DMXEFC 0.0000000000 + DMX -0.5994403097 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7643623889 DMZEFC 0.0000000000 + DMZ -1.7643623888 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.8634117430 DEBYE(S) @@ -147078,8 +147958,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -147093,7 +147973,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 83.3s + Forming initial guess at 162.4s Loading old vectors from job with title : @@ -147101,7 +147981,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 83.3s + Starting SCF solution at 162.4s @@ -147116,55 +147996,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8696824151 1.10D-01 4.35D-02 78.1 - 2 -75.8704335711 8.15D-03 3.05D-03 78.2 - 3 -75.8704421232 5.56D-05 2.46D-05 78.2 - 4 -75.8704421235 8.28D-08 3.60D-08 78.2 + 1 -75.8696824151 1.10D-01 4.35D-02 159.2 + 2 -75.8704335710 8.15D-03 3.05D-03 159.2 + 3 -75.8704421231 5.56D-05 2.46D-05 159.3 + 4 -75.8704421235 8.28D-08 3.60D-08 159.4 Final RHF results ------------------ - Total SCF energy = -75.870442123513 - One-electron energy = -123.595854070137 - Two-electron energy = 38.170788446461 - Nuclear repulsion energy = 9.554623500163 + Total SCF energy = -75.870442123459 + One-electron energy = -123.595854071823 + Two-electron energy = 38.170788447172 + Nuclear repulsion energy = 9.554623501192 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5317 - 2 -1.3606 - 3 -0.7446 - 4 -0.5047 - 5 -0.4855 - 6 0.1604 - 7 0.3133 - 8 0.9060 - 9 1.1560 - 10 1.1792 - 11 1.3291 - 12 1.3769 - 13 1.5633 - 14 2.0125 - 15 2.0951 + 1 -20.5317 + 2 -1.3606 + 3 -0.7446 + 4 -0.5047 + 5 -0.4855 + 6 0.1604 + 7 0.3133 + 8 0.9060 + 9 1.1560 + 10 1.1792 + 11 1.3291 + 12 1.3769 + 13 1.5633 + 14 2.0125 + 15 2.0951 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.360632D+00 - MO Center= 1.9D-01, -6.3D-14, -1.3D-02, r^2= 4.6D-01 + MO Center= 1.9D-01, 1.0D-13, -1.3D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473267 1 O s 6 0.400788 1 O s 18 0.216728 3 H s 1 -0.211375 1 O s Vector 3 Occ=2.000000D+00 E=-7.445633D-01 - MO Center= -2.0D-01, -1.6D-15, -2.6D-02, r^2= 7.4D-01 + MO Center= -2.0D-01, -3.7D-15, -2.6D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497000 1 O px 7 0.269362 1 O px @@ -147172,20 +148052,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.203541 2 H s Vector 4 Occ=2.000000D+00 E=-5.047280D-01 - MO Center= -5.3D-02, 8.8D-14, 1.2D-01, r^2= 7.3D-01 + MO Center= -5.3D-02, -7.5D-14, 1.2D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.582899 1 O pz 9 0.457556 1 O pz 6 0.222508 1 O s Vector 5 Occ=2.000000D+00 E=-4.854986D-01 - MO Center= 3.2D-02, 1.5D-13, 7.9D-02, r^2= 6.0D-01 + MO Center= 3.2D-02, -2.4D-13, 7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638734 1 O py 8 0.512566 1 O py Vector 6 Occ=0.000000D+00 E= 1.604328D-01 - MO Center= -9.3D-01, 8.5D-15, -4.1D-01, r^2= 1.9D+00 + MO Center= -9.3D-01, -2.3D-14, -4.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.187065 2 H s 6 -1.063832 1 O s @@ -147194,7 +148074,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.184125 1 O pz 16 0.171884 2 H s Vector 7 Occ=0.000000D+00 E= 3.132708D-01 - MO Center= 1.0D+00, -7.7D-14, -3.5D-01, r^2= 2.2D+00 + MO Center= 1.0D+00, -1.7D-14, -3.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.105255 3 H s 6 -1.291315 1 O s @@ -147202,7 +148082,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.227662 1 O px Vector 8 Occ=0.000000D+00 E= 9.059829D-01 - MO Center= -9.4D-01, -7.9D-14, -4.4D-01, r^2= 1.2D+00 + MO Center= -9.4D-01, 1.2D-13, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.151332 2 H s 16 -1.125558 2 H s @@ -147211,7 +148091,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.171507 3 H s 2 0.150490 1 O s Vector 9 Occ=0.000000D+00 E= 1.155956D+00 - MO Center= -1.7D-01, 3.2D-14, 4.0D-01, r^2= 1.1D+00 + MO Center= -1.7D-01, -9.8D-14, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.961807 1 O pz 5 -0.827221 1 O pz @@ -147221,13 +148101,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.161476 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.179230D+00 - MO Center= 1.8D-02, -1.8D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= 1.8D-02, 6.7D-13, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035850 1 O py 4 -0.963020 1 O py Vector 11 Occ=0.000000D+00 E= 1.329132D+00 - MO Center= 1.7D-01, 9.9D-14, -2.7D-02, r^2= 1.4D+00 + MO Center= 1.7D-01, -4.5D-13, -2.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.404925 1 O s 2 -1.179722 1 O s @@ -147237,7 +148117,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.304514 1 O dzz 13 -0.297257 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.376894D+00 - MO Center= -1.4D-01, 2.1D-14, 1.5D-01, r^2= 1.3D+00 + MO Center= -1.4D-01, -8.4D-14, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.539346 1 O px 6 -0.792162 1 O s @@ -147247,7 +148127,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.386806 2 H s 12 0.332179 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.563323D+00 - MO Center= 6.2D-01, 1.0D-14, -1.2D-01, r^2= 9.0D-01 + MO Center= 6.2D-01, -6.1D-15, -1.2D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.344159 1 O s 19 -1.519290 3 H s @@ -147257,13 +148137,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.323197 1 O dxz 9 -0.266722 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012499D+00 - MO Center= 1.2D-02, 4.0D-14, 9.4D-02, r^2= 6.1D-01 + MO Center= 1.2D-02, -2.4D-14, 9.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.720342 1 O dxy 14 -0.196772 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.095051D+00 - MO Center= 1.4D-02, -2.1D-15, 1.2D-01, r^2= 6.2D-01 + MO Center= 1.4D-02, 6.9D-14, 1.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.954182 1 O dzz 13 -0.724803 1 O dyy @@ -147276,9 +148156,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.020916069309 0.000000000000 -1.270455945169 - 0.000000000000 6.934554354236 0.000000000000 - -1.270455945169 0.000000000000 5.913638284927 + 1.020916069183 0.000000000000 -1.270455944992 + 0.000000000000 6.934554352862 0.000000000000 + -1.270455944992 0.000000000000 5.913638283678 Mulliken analysis of the total density -------------------------------------- @@ -147294,7 +148174,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.264567 0.000000 -0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -147304,7 +148184,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.541376 0.000000 1.205560 2 0 2 0 -5.364133 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.954156 0.000000 0.934849 NWChem Property Module @@ -147349,8 +148229,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -147364,7 +148244,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 83.5s + Forming initial guess at 162.7s Loading old vectors from job with title : @@ -147372,7 +148252,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 83.5s + Starting SCF solution at 162.7s @@ -147387,55 +148267,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8722681531 1.12D-01 4.34D-02 78.3 - 2 -75.8730743592 8.93D-03 4.33D-03 78.3 - 3 -75.8730879647 6.48D-05 3.18D-05 78.3 - 4 -75.8730879651 9.35D-08 3.97D-08 78.4 + 1 -75.8722681531 1.12D-01 4.34D-02 159.5 + 2 -75.8730743592 8.93D-03 4.33D-03 159.5 + 3 -75.8730879647 6.48D-05 3.18D-05 159.6 + 4 -75.8730879650 9.35D-08 3.97D-08 159.7 Final RHF results ------------------ - Total SCF energy = -75.873087965070 - One-electron energy = -123.378365221216 - Two-electron energy = 38.103694988992 - Nuclear repulsion energy = 9.401582267153 + Total SCF energy = -75.873087965020 + One-electron energy = -123.378365222888 + Two-electron energy = 38.103694989733 + Nuclear repulsion energy = 9.401582268136 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5269 - 2 -1.3462 - 3 -0.7404 - 4 -0.4925 - 5 -0.4795 - 6 0.1522 - 7 0.3133 - 8 0.8876 - 9 1.1690 - 10 1.1833 - 11 1.3206 - 12 1.4114 - 13 1.5470 - 14 2.0144 - 15 2.1072 + 1 -20.5269 + 2 -1.3462 + 3 -0.7404 + 4 -0.4925 + 5 -0.4795 + 6 0.1522 + 7 0.3133 + 8 0.8876 + 9 1.1690 + 10 1.1833 + 11 1.3206 + 12 1.4114 + 13 1.5470 + 14 2.0144 + 15 2.1072 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.346224D+00 - MO Center= 1.9D-01, -6.2D-14, 5.7D-04, r^2= 4.7D-01 + MO Center= 1.9D-01, 1.1D-13, 5.7D-04, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473532 1 O s 6 0.409602 1 O s 1 -0.211600 1 O s 18 0.209942 3 H s Vector 3 Occ=2.000000D+00 E=-7.403753D-01 - MO Center= -2.1D-01, -2.0D-15, -2.5D-02, r^2= 7.6D-01 + MO Center= -2.1D-01, -5.5D-15, -2.5D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494999 1 O px 7 0.273106 1 O px @@ -147443,20 +148323,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.206517 2 H s Vector 4 Occ=2.000000D+00 E=-4.925182D-01 - MO Center= -4.4D-02, 1.1D-13, 1.2D-01, r^2= 7.2D-01 + MO Center= -4.4D-02, -1.0D-13, 1.2D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.590963 1 O pz 9 0.470959 1 O pz 6 0.204748 1 O s Vector 5 Occ=2.000000D+00 E=-4.794874D-01 - MO Center= 3.2D-02, 1.3D-13, 7.5D-02, r^2= 6.1D-01 + MO Center= 3.2D-02, -2.2D-13, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636832 1 O py 8 0.514698 1 O py Vector 6 Occ=0.000000D+00 E= 1.522310D-01 - MO Center= -9.6D-01, 8.2D-15, -3.7D-01, r^2= 1.9D+00 + MO Center= -9.6D-01, -1.9D-14, -3.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.171572 2 H s 6 -1.051012 1 O s @@ -147465,7 +148345,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.182819 2 H s 5 0.174213 1 O pz Vector 7 Occ=0.000000D+00 E= 3.132993D-01 - MO Center= 1.0D+00, -7.2D-14, -2.8D-01, r^2= 2.2D+00 + MO Center= 1.0D+00, -1.9D-14, -2.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.074656 3 H s 6 -1.262172 1 O s @@ -147473,7 +148353,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.227929 1 O px Vector 8 Occ=0.000000D+00 E= 8.876038D-01 - MO Center= -9.4D-01, -9.4D-14, -4.0D-01, r^2= 1.2D+00 + MO Center= -9.4D-01, 1.5D-13, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.150180 2 H s 16 -1.102443 2 H s @@ -147482,7 +148362,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.154032 3 H s Vector 9 Occ=0.000000D+00 E= 1.168970D+00 - MO Center= -1.2D-01, 7.1D-14, 3.7D-01, r^2= 1.1D+00 + MO Center= -1.2D-01, -2.0D-13, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.965148 1 O pz 5 -0.870161 1 O pz @@ -147491,13 +148371,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.172018 1 O dxx 15 -0.162344 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.183253D+00 - MO Center= 1.8D-02, -2.4D-13, 8.6D-02, r^2= 1.1D+00 + MO Center= 1.8D-02, 8.7D-13, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034825 1 O py 4 -0.964320 1 O py Vector 11 Occ=0.000000D+00 E= 1.320593D+00 - MO Center= -3.5D-02, 1.5D-13, -1.5D-01, r^2= 1.4D+00 + MO Center= -3.5D-02, -6.5D-13, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.378827 1 O s 2 -1.266984 1 O s @@ -147507,7 +148387,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.339580 1 O dzz 13 -0.336401 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.411370D+00 - MO Center= -1.7D-02, -1.1D-15, 2.9D-01, r^2= 1.2D+00 + MO Center= -1.7D-02, 1.6D-14, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.749814 1 O px 18 -0.782979 3 H s @@ -147517,7 +148397,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.290767 1 O pz 2 0.194005 1 O s Vector 13 Occ=0.000000D+00 E= 1.547033D+00 - MO Center= 6.5D-01, 1.3D-14, -9.2D-02, r^2= 9.3D-01 + MO Center= 6.5D-01, -1.9D-14, -9.2D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.385930 1 O s 19 -1.522323 3 H s @@ -147527,13 +148407,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.261999 1 O dxz 9 -0.224061 1 O pz Vector 14 Occ=0.000000D+00 E= 2.014353D+00 - MO Center= 1.3D-02, 4.0D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= 1.3D-02, -2.4D-14, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.727389 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.107175D+00 - MO Center= 1.6D-02, 4.4D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.6D-02, 6.7D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.931225 1 O dzz 13 -0.763652 1 O dyy @@ -147546,9 +148426,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.822334895390 0.000000000000 -1.244954937428 - 0.000000000000 7.125319685403 0.000000000000 - -1.244954937428 0.000000000000 6.302984790013 + 0.822334894972 0.000000000000 -1.244954937187 + 0.000000000000 7.125319684012 0.000000000000 + -1.244954937187 0.000000000000 6.302984789040 Mulliken analysis of the total density -------------------------------------- @@ -147564,7 +148444,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.295169 0.000000 -0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -147574,7 +148454,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.562128 0.000000 1.183176 2 0 2 0 -5.387993 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.063602 0.000000 0.762685 NWChem Property Module @@ -147589,19 +148469,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6546669678 A.U. - DMX -0.2951689948 DMXEFC 0.0000000000 + Dipole moment 0.6546669677 A.U. + DMX -0.2951689949 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5843492990 DMZEFC 0.0000000000 + DMZ -0.5843492989 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6546669678 A.U. + Total dipole 0.6546669677 A.U. - Dipole moment 1.6640100306 Debye(s) - DMX -0.7502504208 DMXEFC 0.0000000000 + Dipole moment 1.6640100304 Debye(s) + DMX -0.7502504210 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4852789933 DMZEFC 0.0000000000 + DMZ -1.4852789931 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6640100306 DEBYE(S) + Total dipole 1.6640100304 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -147619,8 +148499,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -147634,7 +148514,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 83.6s + Forming initial guess at 163.0s Loading old vectors from job with title : @@ -147642,7 +148522,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 83.6s + Starting SCF solution at 163.0s @@ -147657,55 +148537,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8745404532 1.14D-01 4.25D-02 78.4 - 2 -75.8754115851 9.80D-03 5.65D-03 78.4 - 3 -75.8754328906 7.01D-05 3.28D-05 78.5 - 4 -75.8754328909 7.74D-08 4.86D-08 78.5 + 1 -75.8745404531 1.14D-01 4.25D-02 159.8 + 2 -75.8754115850 9.80D-03 5.65D-03 159.8 + 3 -75.8754328905 7.01D-05 3.28D-05 159.9 + 4 -75.8754328908 7.74D-08 4.86D-08 160.0 Final RHF results ------------------ - Total SCF energy = -75.875432890871 - One-electron energy = -123.120654823122 - Two-electron energy = 38.021167089758 - Nuclear repulsion energy = 9.224054842493 + Total SCF energy = -75.875432890826 + One-electron energy = -123.120654825104 + Two-electron energy = 38.021167090620 + Nuclear repulsion energy = 9.224054843658 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5220 - 2 -1.3303 - 3 -0.7331 - 4 -0.4809 - 5 -0.4729 - 6 0.1426 - 7 0.3132 - 8 0.8703 - 9 1.1798 - 10 1.1877 - 11 1.3076 - 12 1.4573 - 13 1.5269 - 14 2.0179 - 15 2.1178 + 1 -20.5220 + 2 -1.3303 + 3 -0.7331 + 4 -0.4809 + 5 -0.4729 + 6 0.1426 + 7 0.3132 + 8 0.8703 + 9 1.1798 + 10 1.1877 + 11 1.3076 + 12 1.4573 + 13 1.5269 + 14 2.0179 + 15 2.1178 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.330310D+00 - MO Center= 1.9D-01, -6.0D-14, 1.3D-02, r^2= 4.8D-01 + MO Center= 1.9D-01, 1.1D-13, 1.3D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473662 1 O s 6 0.419107 1 O s 1 -0.211776 1 O s 18 0.202114 3 H s Vector 3 Occ=2.000000D+00 E=-7.330833D-01 - MO Center= -2.0D-01, -2.5D-15, -2.1D-02, r^2= 7.9D-01 + MO Center= -2.0D-01, -7.2D-15, -2.1D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.491783 1 O px 7 0.278237 1 O px @@ -147713,20 +148593,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.197891 1 O s Vector 4 Occ=2.000000D+00 E=-4.808581D-01 - MO Center= -3.3D-02, 1.5D-13, 1.2D-01, r^2= 7.0D-01 + MO Center= -3.3D-02, -1.6D-13, 1.2D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.598028 1 O pz 9 0.483375 1 O pz 6 0.184007 1 O s Vector 5 Occ=2.000000D+00 E=-4.728797D-01 - MO Center= 3.1D-02, 8.3D-14, 7.2D-02, r^2= 6.1D-01 + MO Center= 3.1D-02, -1.9D-13, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634820 1 O py 8 0.516938 1 O py Vector 6 Occ=0.000000D+00 E= 1.425793D-01 - MO Center= -9.8D-01, 7.1D-15, -3.2D-01, r^2= 1.9D+00 + MO Center= -9.8D-01, -1.4D-14, -3.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.150217 2 H s 6 -1.037804 1 O s @@ -147735,7 +148615,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.192218 1 O px 5 0.161988 1 O pz Vector 7 Occ=0.000000D+00 E= 3.132021D-01 - MO Center= 1.1D+00, -6.6D-14, -2.1D-01, r^2= 2.2D+00 + MO Center= 1.1D+00, -2.3D-14, -2.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.037161 3 H s 6 -1.222198 1 O s @@ -147743,7 +148623,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.230321 1 O px Vector 8 Occ=0.000000D+00 E= 8.703135D-01 - MO Center= -9.5D-01, -1.0D-13, -3.6D-01, r^2= 1.3D+00 + MO Center= -9.5D-01, 1.7D-13, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.151094 2 H s 16 -1.083076 2 H s @@ -147751,7 +148631,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.166911 1 O px 10 -0.152255 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.179841D+00 - MO Center= -8.2D-02, 1.9D-13, 3.4D-01, r^2= 1.1D+00 + MO Center= -8.2D-02, -4.3D-13, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.971713 1 O pz 5 -0.900943 1 O pz @@ -147760,13 +148640,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.152691 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.187692D+00 - MO Center= 1.9D-02, -4.0D-13, 8.2D-02, r^2= 1.1D+00 + MO Center= 1.9D-02, 1.3D-12, 8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033738 1 O py 4 -0.965692 1 O py Vector 11 Occ=0.000000D+00 E= 1.307645D+00 - MO Center= -1.1D-01, 1.9D-13, -1.6D-01, r^2= 1.4D+00 + MO Center= -1.1D-01, -8.2D-13, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.237769 1 O s 2 -1.259442 1 O s @@ -147776,7 +148656,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.347298 1 O dyy 15 -0.346267 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.457288D+00 - MO Center= -2.9D-02, -4.1D-15, 2.9D-01, r^2= 1.2D+00 + MO Center= -2.9D-02, 3.2D-14, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.729828 1 O px 18 -0.916050 3 H s @@ -147786,7 +148666,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.242094 1 O pz 6 0.225994 1 O s Vector 13 Occ=0.000000D+00 E= 1.526907D+00 - MO Center= 6.8D-01, 1.4D-14, -5.1D-02, r^2= 9.7D-01 + MO Center= 6.8D-01, -3.2D-14, -5.1D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.448023 1 O s 19 -1.561625 3 H s @@ -147796,13 +148676,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.165256 1 O pz 12 -0.155203 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.017897D+00 - MO Center= 1.3D-02, 4.0D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= 1.3D-02, -2.5D-14, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730797 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.117835D+00 - MO Center= 1.6D-02, 1.1D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= 1.6D-02, 6.8D-14, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.909914 1 O dzz 13 -0.791613 1 O dyy @@ -147815,9 +148695,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.648358856916 0.000000000000 -1.219453929823 - 0.000000000000 7.353583877802 0.000000000000 - -1.219453929823 0.000000000000 6.705225020885 + 0.648358856563 0.000000000000 -1.219453929562 + 0.000000000000 7.353583876074 0.000000000000 + -1.219453929562 0.000000000000 6.705225019512 Mulliken analysis of the total density -------------------------------------- @@ -147833,7 +148713,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.327167 0.000000 -0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -147843,7 +148723,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.582192 0.000000 1.160791 2 0 2 0 -5.416407 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.165884 0.000000 0.613581 NWChem Property Module @@ -147859,18 +148739,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.6170621904 A.U. - DMX -0.3271674454 DMXEFC 0.0000000000 + DMX -0.3271674455 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5231894585 DMZEFC 0.0000000000 + DMZ -0.5231894584 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6170621904 A.U. - Dipole moment 1.5684274981 Debye(s) - DMX -0.8315829845 DMXEFC 0.0000000000 + Dipole moment 1.5684274979 Debye(s) + DMX -0.8315829846 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3298250098 DMZEFC 0.0000000000 + DMZ -1.3298250095 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5684274981 DEBYE(S) + Total dipole 1.5684274979 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -147888,8 +148768,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -147903,7 +148783,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 83.8s + Forming initial guess at 163.3s Loading old vectors from job with title : @@ -147911,7 +148791,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 83.8s + Starting SCF solution at 163.3s @@ -147926,55 +148806,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8758002335 1.16D-01 4.07D-02 78.6 - 2 -75.8767423015 1.08D-02 6.98D-03 78.6 - 3 -75.8767746490 1.24D-04 5.82D-05 78.6 - 4 -75.8767746499 4.13D-08 1.45D-08 78.7 + 1 -75.8758002334 1.16D-01 4.07D-02 160.1 + 2 -75.8767423015 1.08D-02 6.98D-03 160.1 + 3 -75.8767746490 1.24D-04 5.82D-05 160.2 + 4 -75.8767746498 4.13D-08 1.45D-08 160.3 Final RHF results ------------------ - Total SCF energy = -75.876774649876 - One-electron energy = -122.829502149421 - Two-electron energy = 37.925622211150 - Nuclear repulsion energy = 9.027105288395 + Total SCF energy = -75.876774649842 + One-electron energy = -122.829502151692 + Two-electron energy = 37.925622212123 + Nuclear repulsion energy = 9.027105289727 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5172 - 2 -1.3133 - 3 -0.7229 - 4 -0.4700 - 5 -0.4658 - 6 0.1318 - 7 0.3128 - 8 0.8554 - 9 1.1888 - 10 1.1925 - 11 1.2941 - 12 1.4886 - 13 1.5212 - 14 2.0232 - 15 2.1274 + 1 -20.5172 + 2 -1.3133 + 3 -0.7229 + 4 -0.4700 + 5 -0.4658 + 6 0.1318 + 7 0.3128 + 8 0.8554 + 9 1.1888 + 10 1.1925 + 11 1.2941 + 12 1.4886 + 13 1.5212 + 14 2.0232 + 15 2.1274 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.313259D+00 - MO Center= 1.8D-01, -5.6D-14, 2.5D-02, r^2= 4.8D-01 + MO Center= 1.8D-01, 1.2D-13, 2.5D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473618 1 O s 6 0.429063 1 O s 1 -0.211933 1 O s 18 0.193585 3 H s Vector 3 Occ=2.000000D+00 E=-7.229179D-01 - MO Center= -2.0D-01, -3.4D-15, -1.6D-02, r^2= 8.2D-01 + MO Center= -2.0D-01, -9.2D-15, -1.6D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487411 1 O px 7 0.284524 1 O px @@ -147982,20 +148862,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 -0.185905 1 O s Vector 4 Occ=2.000000D+00 E=-4.699524D-01 - MO Center= -2.1D-02, 2.6D-13, 1.1D-01, r^2= 6.9D-01 + MO Center= -2.1D-02, -2.8D-13, 1.1D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.604297 1 O pz 9 0.494605 1 O pz 6 0.160319 1 O s Vector 5 Occ=2.000000D+00 E=-4.657761D-01 - MO Center= 3.1D-02, -4.9D-14, 6.9D-02, r^2= 6.1D-01 + MO Center= 3.1D-02, -8.1D-14, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632765 1 O py 8 0.519212 1 O py Vector 6 Occ=0.000000D+00 E= 1.318103D-01 - MO Center= -9.9D-01, 4.9D-15, -2.8D-01, r^2= 1.9D+00 + MO Center= -9.9D-01, -8.0D-15, -2.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.124326 2 H s 6 -1.023973 1 O s @@ -148004,7 +148884,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.186924 1 O px Vector 7 Occ=0.000000D+00 E= 3.128249D-01 - MO Center= 1.1D+00, -5.7D-14, -1.4D-01, r^2= 2.2D+00 + MO Center= 1.1D+00, -2.7D-14, -1.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.992979 3 H s 6 -1.172546 1 O s @@ -148012,7 +148892,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.234786 1 O px Vector 8 Occ=0.000000D+00 E= 8.553710D-01 - MO Center= -9.5D-01, -1.0D-13, -3.2D-01, r^2= 1.4D+00 + MO Center= -9.5D-01, 1.9D-13, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.153886 2 H s 16 -1.068063 2 H s @@ -148020,7 +148900,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.158917 1 O dxx 3 -0.155429 1 O px Vector 9 Occ=0.000000D+00 E= 1.188789D+00 - MO Center= -5.0D-02, 5.5D-13, 3.1D-01, r^2= 1.1D+00 + MO Center= -5.0D-02, -1.1D-12, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.980766 1 O pz 5 -0.922791 1 O pz @@ -148028,13 +148908,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.297911 1 O px 18 0.168653 3 H s Vector 10 Occ=0.000000D+00 E= 1.192489D+00 - MO Center= 1.9D-02, -7.7D-13, 7.7D-02, r^2= 1.1D+00 + MO Center= 1.9D-02, 2.1D-12, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032626 1 O py 4 -0.967088 1 O py Vector 11 Occ=0.000000D+00 E= 1.294107D+00 - MO Center= -1.5D-01, 2.0D-13, -1.4D-01, r^2= 1.4D+00 + MO Center= -1.5D-01, -1.0D-12, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.105955 1 O s 2 -1.236955 1 O s @@ -148044,7 +148924,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.347246 1 O dzz 9 -0.335679 1 O pz Vector 12 Occ=0.000000D+00 E= 1.488643D+00 - MO Center= 3.0D-01, 1.6D-14, 3.6D-02, r^2= 1.2D+00 + MO Center= 3.0D-01, -2.6D-14, 3.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.606187 1 O s 18 1.050774 3 H s @@ -148054,23 +148934,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.341518 1 O dyy 3 -0.296796 1 O px Vector 13 Occ=0.000000D+00 E= 1.521217D+00 - MO Center= 3.4D-01, -5.7D-15, 2.2D-01, r^2= 1.4D+00 + MO Center= 3.4D-01, 1.6D-14, 2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.950287 1 O px 6 1.916204 1 O s 19 -1.447466 3 H s 3 -0.867119 1 O px 2 -0.659740 1 O s 16 0.386059 2 H s - 18 -0.314571 3 H s 12 0.313512 1 O dxz + 12 0.313512 1 O dxz 18 -0.314571 3 H s 17 0.261551 2 H s 13 -0.203522 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.023180D+00 - MO Center= 1.4D-02, 3.9D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 1.4D-02, -2.5D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731743 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.127407D+00 - MO Center= 1.7D-02, 2.1D-14, 9.0D-02, r^2= 6.1D-01 + MO Center= 1.7D-02, 6.4D-14, 9.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.890060 1 O dzz 13 -0.808986 1 O dyy @@ -148083,9 +148963,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.498987953888 0.000000000000 -1.193952922355 - 0.000000000000 7.619346931433 0.000000000000 - -1.193952922355 0.000000000000 7.120358977545 + 0.498987953595 0.000000000000 -1.193952922074 + 0.000000000000 7.619346929342 0.000000000000 + -1.193952922074 0.000000000000 7.120358975747 Mulliken analysis of the total density -------------------------------------- @@ -148101,7 +148981,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.359711 0.000000 -0.314526 1 0 1 0 0.000000 0.000000 0.000000 @@ -148111,7 +148991,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.600537 0.000000 1.138406 2 0 2 0 -5.448644 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.260167 0.000000 0.487536 NWChem Property Module @@ -148126,19 +149006,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5818421419 A.U. + Dipole moment 0.5818421418 A.U. DMX -0.3597110924 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4573272440 DMZEFC 0.0000000000 + DMZ -0.4573272439 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5818421419 A.U. + Total dipole 0.5818421418 A.U. - Dipole moment 1.4789063875 Debye(s) - DMX -0.9143013093 DMXEFC 0.0000000000 + Dipole moment 1.4789063873 Debye(s) + DMX -0.9143013094 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1624186934 DMZEFC 0.0000000000 + DMZ -1.1624186931 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4789063875 DEBYE(S) + Total dipole 1.4789063873 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -148156,8 +149036,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -148171,7 +149051,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 83.9s + Forming initial guess at 163.6s Loading old vectors from job with title : @@ -148179,7 +149059,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 83.9s + Starting SCF solution at 163.6s @@ -148194,57 +149074,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7018119317 1.48D+00 5.26D-01 78.7 - 2 -75.8493352160 4.64D-01 1.66D-01 78.7 - 3 -75.8621219950 1.57D-01 6.61D-02 78.7 - 4 -75.8642818174 5.89D-03 2.25D-03 78.8 - 5 -75.8642847488 1.02D-05 6.14D-06 78.8 - 6 -75.8642847488 2.68D-08 1.06D-08 78.9 + 1 -75.7018119317 1.48D+00 5.26D-01 160.4 + 2 -75.8493352160 4.64D-01 1.66D-01 160.4 + 3 -75.8621219950 1.57D-01 6.61D-02 160.4 + 4 -75.8642818174 5.89D-03 2.25D-03 160.5 + 5 -75.8642847489 1.02D-05 6.14D-06 160.6 + 6 -75.8642847489 2.68D-08 1.06D-08 160.7 Final RHF results ------------------ - Total SCF energy = -75.864284748829 - One-electron energy = -122.199115549018 - Two-electron energy = 37.386492465505 - Nuclear repulsion energy = 8.948338334683 + Total SCF energy = -75.864284748904 + One-electron energy = -122.199115546675 + Two-electron energy = 37.386492464472 + Nuclear repulsion energy = 8.948338333299 - Time for solution = 0.2s + Time for solution = 0.4s Final eigenvalues ----------------- 1 - 1 -20.5906 - 2 -1.3824 - 3 -0.6784 - 4 -0.5466 - 5 -0.5151 - 6 0.1102 - 7 0.3039 - 8 0.8734 - 9 1.0915 - 10 1.1556 - 11 1.2182 - 12 1.3548 - 13 1.4788 - 14 2.0206 - 15 2.0544 + 1 -20.5906 + 2 -1.3824 + 3 -0.6784 + 4 -0.5466 + 5 -0.5151 + 6 0.1102 + 7 0.3039 + 8 0.8734 + 9 1.0915 + 10 1.1556 + 11 1.2182 + 12 1.3548 + 13 1.4788 + 14 2.0206 + 15 2.0544 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.382415D+00 - MO Center= 7.5D-02, -8.4D-14, -1.1D-01, r^2= 4.7D-01 + MO Center= 7.5D-02, 3.6D-14, -1.1D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465057 1 O s 6 0.414043 1 O s 1 -0.205504 1 O s 18 0.204184 3 H s Vector 3 Occ=2.000000D+00 E=-6.783636D-01 - MO Center= -1.1D-02, 4.5D-14, 1.7D-01, r^2= 6.6D-01 + MO Center= -1.1D-02, -5.4D-14, 1.7D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.483507 1 O pz 6 0.423736 1 O s @@ -148252,20 +149132,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.212128 1 O s 3 -0.198077 1 O px Vector 4 Occ=2.000000D+00 E=-5.465723D-01 - MO Center= -2.0D-01, 1.0D-13, -1.9D-01, r^2= 9.8D-01 + MO Center= -2.0D-01, -8.2D-14, -1.9D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489619 1 O px 7 0.351875 1 O px 17 -0.305822 2 H s 16 -0.253383 2 H s Vector 5 Occ=2.000000D+00 E=-5.150688D-01 - MO Center= 2.8D-02, 1.7D-13, 1.3D-01, r^2= 5.9D-01 + MO Center= 2.8D-02, 2.2D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650837 1 O py 8 0.498968 1 O py Vector 6 Occ=0.000000D+00 E= 1.101578D-01 - MO Center= -4.7D-01, -2.2D-14, -7.7D-01, r^2= 1.7D+00 + MO Center= -4.7D-01, -5.7D-14, -7.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.962327 2 H s 6 -0.691961 1 O s @@ -148274,7 +149154,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.257994 1 O px 16 0.184866 2 H s Vector 7 Occ=0.000000D+00 E= 3.038730D-01 - MO Center= 4.9D-01, -2.0D-14, -8.8D-01, r^2= 2.0D+00 + MO Center= 4.9D-01, -5.6D-14, -8.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.301928 3 H s 6 -1.253831 1 O s @@ -148282,17 +149162,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.437513 1 O pz 3 -0.240544 1 O px Vector 8 Occ=0.000000D+00 E= 8.733951D-01 - MO Center= -7.7D-01, 9.9D-16, -8.7D-01, r^2= 1.3D+00 + MO Center= -7.7D-01, 2.4D-15, -8.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.373688 2 H s 16 -1.106059 2 H s 6 -0.717812 1 O s 9 0.370359 1 O pz 5 -0.279220 1 O pz 2 0.270955 1 O s - 19 -0.254615 3 H s 18 0.219163 3 H s - 12 -0.218561 1 O dxz + 19 -0.254615 3 H s 12 -0.218561 1 O dxz + 18 0.219163 3 H s Vector 9 Occ=0.000000D+00 E= 1.091504D+00 - MO Center= -1.8D-01, 4.7D-14, 6.2D-01, r^2= 1.2D+00 + MO Center= -1.8D-01, -3.8D-13, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.876800 1 O s 2 -1.039973 1 O s @@ -148302,13 +149182,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.320355 3 H s 7 -0.307370 1 O px Vector 10 Occ=0.000000D+00 E= 1.155621D+00 - MO Center= 2.4D-02, -2.3D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= 2.4D-02, 3.8D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041985 1 O py 4 -0.955128 1 O py Vector 11 Occ=0.000000D+00 E= 1.218237D+00 - MO Center= 3.5D-01, -1.8D-13, 4.1D-02, r^2= 9.1D-01 + MO Center= 3.5D-01, 3.0D-14, 4.1D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.238742 1 O s 18 -0.949606 3 H s @@ -148318,7 +149198,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.246982 3 H s 17 0.210555 2 H s Vector 12 Occ=0.000000D+00 E= 1.354765D+00 - MO Center= -7.6D-02, 7.4D-14, 3.2D-02, r^2= 1.1D+00 + MO Center= -7.6D-02, 4.8D-14, 3.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.914163 1 O px 3 -0.822899 1 O px @@ -148328,7 +149208,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.252157 2 H s Vector 13 Occ=0.000000D+00 E= 1.478804D+00 - MO Center= 2.3D-01, 6.3D-14, -3.6D-01, r^2= 1.3D+00 + MO Center= 2.3D-01, -1.6D-13, -3.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.912958 1 O s 19 -1.717374 3 H s @@ -148338,13 +149218,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.368753 2 H s 10 -0.339944 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.020635D+00 - MO Center= 1.9D-02, -2.5D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= 1.9D-02, 7.3D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.696582 1 O dyz 11 -0.340399 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.054436D+00 - MO Center= 1.9D-02, 6.3D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.9D-02, -5.4D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.965456 1 O dxx 13 -0.577221 1 O dyy @@ -148353,13 +149233,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.361927324133 0.000000000000 -1.819001594983 - 0.000000000000 7.684745385282 0.000000000000 - -1.819001594983 0.000000000000 2.322818061149 + 5.361927325164 0.000000000000 -1.819001595110 + 0.000000000000 7.684745387240 0.000000000000 + -1.819001595110 0.000000000000 2.322818062076 Mulliken analysis of the total density -------------------------------------- @@ -148378,14 +149258,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.054266 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.105090 0.000000 -0.547680 2 2 0 0 -4.523841 0.000000 2.288049 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.452063 0.000000 1.700976 2 0 2 0 -5.476498 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.387710 0.000000 4.837952 NWChem Property Module @@ -148398,18 +149278,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1064219659 A.U. DMX -0.0542659182 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1050903930 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1064219659 A.U. Dipole moment 2.8122653806 Debye(s) - DMX -0.1379312486 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.1379312484 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.8088808343 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8122653806 DEBYE(S) @@ -148430,8 +149310,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -148445,7 +149325,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 84.1s + Forming initial guess at 164.0s Loading old vectors from job with title : @@ -148453,7 +149333,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 84.1s + Starting SCF solution at 164.0s @@ -148468,55 +149348,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8637355118 1.42D-01 7.54D-02 78.9 - 2 -75.8652931430 1.14D-02 6.27D-03 78.9 - 3 -75.8653143013 7.94D-05 4.99D-05 79.0 - 4 -75.8653143020 8.34D-08 3.38D-08 79.0 + 1 -75.8637355119 1.42D-01 7.54D-02 160.8 + 2 -75.8652931431 1.14D-02 6.27D-03 160.8 + 3 -75.8653143014 7.94D-05 4.99D-05 160.9 + 4 -75.8653143021 8.34D-08 3.38D-08 161.0 Final RHF results ------------------ - Total SCF energy = -75.865314302007 - One-electron energy = -122.577518730445 - Two-electron energy = 37.559800564734 - Nuclear repulsion energy = 9.152403863704 + Total SCF energy = -75.865314302090 + One-electron energy = -122.577518728144 + Two-electron energy = 37.559800563720 + Nuclear repulsion energy = 9.152403862333 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5852 - 2 -1.3926 - 3 -0.6794 - 4 -0.5567 - 5 -0.5151 - 6 0.1197 - 7 0.3070 - 8 0.8747 - 9 1.0943 - 10 1.1566 - 11 1.2439 - 12 1.4028 - 13 1.4923 - 14 2.0196 - 15 2.0394 + 1 -20.5852 + 2 -1.3926 + 3 -0.6794 + 4 -0.5567 + 5 -0.5151 + 6 0.1197 + 7 0.3070 + 8 0.8747 + 9 1.0943 + 10 1.1566 + 11 1.2439 + 12 1.4028 + 13 1.4923 + 14 2.0196 + 15 2.0394 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.392606D+00 - MO Center= 8.9D-02, -8.6D-14, -1.2D-01, r^2= 4.5D-01 + MO Center= 8.9D-02, 3.8D-14, -1.2D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465264 1 O s 6 0.403576 1 O s 18 0.210982 3 H s 1 -0.205683 1 O s Vector 3 Occ=2.000000D+00 E=-6.794278D-01 - MO Center= -1.4D-02, 4.1D-14, 2.0D-01, r^2= 6.2D-01 + MO Center= -1.4D-02, -4.7D-14, 2.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.482214 1 O pz 6 0.418383 1 O s @@ -148524,7 +149404,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.240596 1 O px 2 0.202903 1 O s Vector 4 Occ=2.000000D+00 E=-5.566522D-01 - MO Center= -2.1D-01, 1.3D-13, -1.9D-01, r^2= 9.8D-01 + MO Center= -2.1D-01, -1.1D-13, -1.9D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.462805 1 O px 7 0.330470 1 O px @@ -148532,13 +149412,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.152774 1 O pz 9 0.150674 1 O pz Vector 5 Occ=2.000000D+00 E=-5.151023D-01 - MO Center= 2.8D-02, 1.5D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.8D-02, 2.3D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650273 1 O py 8 0.499529 1 O py Vector 6 Occ=0.000000D+00 E= 1.197317D-01 - MO Center= -5.0D-01, -2.6D-14, -7.6D-01, r^2= 1.8D+00 + MO Center= -5.0D-01, -5.8D-14, -7.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.984190 2 H s 6 -0.749538 1 O s @@ -148547,7 +149427,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.256302 1 O pz 16 0.179009 2 H s Vector 7 Occ=0.000000D+00 E= 3.070097D-01 - MO Center= 5.3D-01, -2.9D-14, -8.5D-01, r^2= 2.0D+00 + MO Center= 5.3D-01, -5.4D-14, -8.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.289682 3 H s 6 -1.290823 1 O s @@ -148555,7 +149435,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.414124 1 O pz 3 -0.244160 1 O px Vector 8 Occ=0.000000D+00 E= 8.747424D-01 - MO Center= -7.6D-01, 4.1D-15, -7.9D-01, r^2= 1.4D+00 + MO Center= -7.6D-01, -3.1D-16, -7.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.329652 2 H s 16 -1.080573 2 H s @@ -148565,7 +149445,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.216239 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.094310D+00 - MO Center= -2.0D-01, 5.7D-14, 6.1D-01, r^2= 1.2D+00 + MO Center= -2.0D-01, -3.8D-13, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.831729 1 O s 2 -1.022528 1 O s @@ -148575,13 +149455,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.339008 1 O px 17 -0.284189 2 H s Vector 10 Occ=0.000000D+00 E= 1.156554D+00 - MO Center= 2.3D-02, -1.4D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 2.3D-02, 3.1D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041765 1 O py 4 -0.955466 1 O py Vector 11 Occ=0.000000D+00 E= 1.243878D+00 - MO Center= 3.0D-01, -2.1D-13, 1.3D-01, r^2= 1.0D+00 + MO Center= 3.0D-01, 5.9D-14, 1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.069012 1 O s 7 1.049633 1 O px @@ -148591,7 +149471,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.227527 1 O dzz 12 0.193347 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.402756D+00 - MO Center= -6.7D-02, 1.8D-14, -2.6D-02, r^2= 1.0D+00 + MO Center= -6.7D-02, 8.1D-14, -2.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.942584 1 O s 18 -0.863053 3 H s @@ -148601,7 +149481,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.351356 2 H s 2 -0.232879 1 O s Vector 13 Occ=0.000000D+00 E= 1.492349D+00 - MO Center= 2.8D-01, 6.5D-14, -3.8D-01, r^2= 1.3D+00 + MO Center= 2.8D-01, -1.7D-13, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.055544 1 O s 19 -1.777928 3 H s @@ -148611,13 +149491,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.365245 1 O dxx 17 0.320005 2 H s Vector 14 Occ=0.000000D+00 E= 2.019610D+00 - MO Center= 1.7D-02, -2.3D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.7D-02, 7.0D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.668252 1 O dyz 11 -0.459522 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.039382D+00 - MO Center= 1.9D-02, 5.7D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.9D-02, -4.7D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.978920 1 O dxx 13 -0.502039 1 O dyy @@ -148627,13 +149507,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.868084523866 0.000000000000 -1.789577354111 - 0.000000000000 7.425524381661 0.000000000000 - -1.789577354111 0.000000000000 2.557439857795 + 4.868084524878 0.000000000000 -1.789577354215 + 0.000000000000 7.425524383436 0.000000000000 + -1.789577354215 0.000000000000 2.557439858558 Mulliken analysis of the total density -------------------------------------- @@ -148649,17 +149529,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.060365 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.082785 0.000000 -0.474656 2 2 0 0 -4.337257 0.000000 2.520850 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.449323 0.000000 1.675147 2 0 2 0 -5.448818 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.514235 0.000000 4.389080 NWChem Property Module @@ -148672,18 +149552,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0844663101 A.U. DMX -0.0603649322 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0827849522 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0844663101 A.U. Dipole moment 2.7564592482 Debye(s) - DMX -0.1534335130 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.1534335129 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.7521856304 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.7564592482 DEBYE(S) @@ -148704,8 +149584,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -148719,7 +149599,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 84.3s + Forming initial guess at 164.3s Loading old vectors from job with title : @@ -148727,7 +149607,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 84.3s + Starting SCF solution at 164.3s @@ -148742,55 +149622,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8613549812 1.36D-01 6.77D-02 79.1 - 2 -75.8626988494 9.07D-03 4.08D-03 79.1 - 3 -75.8627094902 6.34D-05 3.23D-05 79.1 - 4 -75.8627094906 5.71D-08 2.40D-08 79.2 + 1 -75.8613549813 1.36D-01 6.77D-02 161.1 + 2 -75.8626988495 9.07D-03 4.08D-03 161.1 + 3 -75.8627094903 6.34D-05 3.23D-05 161.2 + 4 -75.8627094907 5.71D-08 2.40D-08 161.3 Final RHF results ------------------ - Total SCF energy = -75.862709490571 - One-electron energy = -122.935317727575 - Two-electron energy = 37.724152421240 - Nuclear repulsion energy = 9.348455815764 + Total SCF energy = -75.862709490665 + One-electron energy = -122.935317725371 + Two-electron energy = 37.724152420268 + Nuclear repulsion energy = 9.348455814438 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5797 - 2 -1.4015 - 3 -0.6821 - 4 -0.5653 - 5 -0.5149 - 6 0.1292 - 7 0.3098 - 8 0.8765 - 9 1.0966 - 10 1.1576 - 11 1.2592 - 12 1.4572 - 13 1.5069 - 14 2.0194 - 15 2.0222 + 1 -20.5797 + 2 -1.4015 + 3 -0.6821 + 4 -0.5653 + 5 -0.5149 + 6 0.1292 + 7 0.3098 + 8 0.8765 + 9 1.0966 + 10 1.1576 + 11 1.2592 + 12 1.4572 + 13 1.5069 + 14 2.0194 + 15 2.0222 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.401539D+00 - MO Center= 1.0D-01, -8.7D-14, -1.1D-01, r^2= 4.5D-01 + MO Center= 1.0D-01, 3.9D-14, -1.1D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465864 1 O s 6 0.392928 1 O s 18 0.217969 3 H s 1 -0.206037 1 O s Vector 3 Occ=2.000000D+00 E=-6.821183D-01 - MO Center= -2.7D-02, 3.3D-14, 2.0D-01, r^2= 5.9D-01 + MO Center= -2.7D-02, -3.4D-14, 2.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.467580 1 O pz 6 0.408977 1 O s @@ -148799,7 +149679,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.157321 1 O px Vector 4 Occ=2.000000D+00 E=-5.652812D-01 - MO Center= -2.1D-01, 1.5D-13, -1.7D-01, r^2= 9.8D-01 + MO Center= -2.1D-01, -1.3D-13, -1.7D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.427374 1 O px 7 0.304441 1 O px @@ -148807,13 +149687,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.222017 1 O pz 9 0.196743 1 O pz Vector 5 Occ=2.000000D+00 E=-5.148637D-01 - MO Center= 2.9D-02, 1.4D-13, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.9D-02, 2.5D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649821 1 O py 8 0.499987 1 O py Vector 6 Occ=0.000000D+00 E= 1.291774D-01 - MO Center= -5.2D-01, -2.9D-14, -7.5D-01, r^2= 1.8D+00 + MO Center= -5.2D-01, -5.9D-14, -7.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.007716 2 H s 6 -0.805916 1 O s @@ -148822,7 +149702,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.245372 1 O pz 16 0.173257 2 H s Vector 7 Occ=0.000000D+00 E= 3.097587D-01 - MO Center= 5.6D-01, -3.8D-14, -8.3D-01, r^2= 2.0D+00 + MO Center= 5.6D-01, -5.2D-14, -8.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.282175 3 H s 6 -1.324818 1 O s @@ -148830,7 +149710,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.388460 1 O pz 3 -0.245979 1 O px Vector 8 Occ=0.000000D+00 E= 8.765291D-01 - MO Center= -7.6D-01, 5.7D-15, -7.1D-01, r^2= 1.4D+00 + MO Center= -7.6D-01, -1.4D-15, -7.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.279596 2 H s 16 -1.061791 2 H s @@ -148840,7 +149720,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.176893 3 H s Vector 9 Occ=0.000000D+00 E= 1.096562D+00 - MO Center= -2.2D-01, 7.8D-14, 6.0D-01, r^2= 1.2D+00 + MO Center= -2.2D-01, -3.7D-13, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.752745 1 O s 2 -0.993466 1 O s @@ -148850,13 +149730,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.349933 2 H s 10 -0.345700 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.157568D+00 - MO Center= 2.3D-02, -1.4D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 2.3D-02, 2.9D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041604 1 O py 4 -0.955719 1 O py Vector 11 Occ=0.000000D+00 E= 1.259173D+00 - MO Center= 2.5D-01, -1.8D-13, 1.7D-01, r^2= 1.1D+00 + MO Center= 2.5D-01, 5.0D-14, 1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.175155 1 O px 6 0.959580 1 O s @@ -148866,7 +149746,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.186763 1 O dxz 15 -0.170796 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.457184D+00 - MO Center= -8.5D-02, -1.5D-14, -4.3D-02, r^2= 9.9D-01 + MO Center= -8.5D-02, 6.3D-14, -4.3D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.559477 1 O s 9 -0.927176 1 O pz @@ -148876,7 +149756,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.245000 2 H s Vector 13 Occ=0.000000D+00 E= 1.506936D+00 - MO Center= 3.6D-01, 5.7D-14, -4.1D-01, r^2= 1.2D+00 + MO Center= 3.6D-01, -1.4D-13, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.033364 1 O s 19 -1.831226 3 H s @@ -148886,13 +149766,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.365147 2 H s 12 -0.330327 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.019440D+00 - MO Center= 1.5D-02, -3.3D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.5D-02, 7.7D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.622492 1 O dyz 11 -0.601519 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.022192D+00 - MO Center= 1.9D-02, 6.2D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.9D-02, -5.0D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.982526 1 O dxx 15 -0.522043 1 O dzz @@ -148902,13 +149782,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.398846859045 0.000000000000 -1.760153113374 - 0.000000000000 7.203802239272 0.000000000000 - -1.760153113374 0.000000000000 2.804955380227 + 4.398846860035 0.000000000000 -1.760153113456 + 0.000000000000 7.203802240838 0.000000000000 + -1.760153113456 0.000000000000 2.804955380803 Mulliken analysis of the total density -------------------------------------- @@ -148924,17 +149804,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.070846 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.055161 0.000000 -0.401632 2 2 0 0 -4.136296 0.000000 2.766443 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.452743 0.000000 1.649318 2 0 2 0 -5.420492 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.643860 0.000000 3.963267 NWChem Property Module @@ -148947,21 +149827,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0575370506 A.U. DMX -0.0708458318 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0551613533 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0575370506 A.U. - Dipole moment 2.6880113805 Debye(s) - DMX -0.1800735039 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 2.6880113806 Debye(s) + DMX -0.1800735037 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.6819729147 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6880113805 DEBYE(S) + Total dipole 2.6880113806 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -148979,8 +149859,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -148994,7 +149874,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 84.4s + Forming initial guess at 164.6s Loading old vectors from job with title : @@ -149002,7 +149882,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 84.4s + Starting SCF solution at 164.6s @@ -149017,48 +149897,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8555478890 1.30D-01 5.84D-02 79.2 - 2 -75.8567200148 7.45D-03 3.08D-03 79.2 - 3 -75.8567254387 5.17D-05 2.01D-05 79.3 - 4 -75.8567254390 4.07D-08 1.91D-08 79.3 + 1 -75.8555478891 1.30D-01 5.84D-02 161.3 + 2 -75.8567200149 7.45D-03 3.08D-03 161.4 + 3 -75.8567254388 5.17D-05 2.01D-05 161.5 + 4 -75.8567254391 4.07D-08 1.91D-08 161.6 Final RHF results ------------------ - Total SCF energy = -75.856725439012 - One-electron energy = -123.263873138899 - Two-electron energy = 37.876136394817 - Nuclear repulsion energy = 9.531011305070 + Total SCF energy = -75.856725439103 + One-electron energy = -123.263873137392 + Two-electron energy = 37.876136394164 + Nuclear repulsion energy = 9.531011304125 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5743 - 2 -1.4090 - 3 -0.6870 - 4 -0.5712 - 5 -0.5143 - 6 0.1381 - 7 0.3119 - 8 0.8804 - 9 1.0982 - 10 1.1587 - 11 1.2683 - 12 1.4973 - 13 1.5315 - 14 2.0046 - 15 2.0199 + 1 -20.5743 + 2 -1.4090 + 3 -0.6870 + 4 -0.5712 + 5 -0.5143 + 6 0.1381 + 7 0.3119 + 8 0.8804 + 9 1.0982 + 10 1.1587 + 11 1.2683 + 12 1.4973 + 13 1.5315 + 14 2.0046 + 15 2.0199 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.408976D+00 - MO Center= 1.2D-01, -8.8D-14, -1.1D-01, r^2= 4.4D-01 + MO Center= 1.2D-01, 4.0D-14, -1.1D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.466672 1 O s 6 0.382655 1 O s @@ -149066,7 +149946,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.150009 1 O pz Vector 3 Occ=2.000000D+00 E=-6.869984D-01 - MO Center= -5.0D-02, 2.5D-14, 1.8D-01, r^2= 5.9D-01 + MO Center= -5.0D-02, -1.9D-14, 1.8D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.437945 1 O pz 6 0.394543 1 O s @@ -149075,7 +149955,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.176856 1 O s Vector 4 Occ=2.000000D+00 E=-5.711750D-01 - MO Center= -2.0D-01, 1.8D-13, -1.4D-01, r^2= 9.7D-01 + MO Center= -2.0D-01, -1.6D-13, -1.4D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.382064 1 O px 5 0.294736 1 O pz @@ -149083,13 +149963,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.258320 2 H s 9 0.242947 1 O pz Vector 5 Occ=2.000000D+00 E=-5.143036D-01 - MO Center= 3.0D-02, 1.2D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 3.0D-02, 2.6D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649436 1 O py 8 0.500391 1 O py Vector 6 Occ=0.000000D+00 E= 1.380880D-01 - MO Center= -5.5D-01, -3.1D-14, -7.3D-01, r^2= 1.8D+00 + MO Center= -5.5D-01, -6.1D-14, -7.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.032578 2 H s 6 -0.859436 1 O s @@ -149098,7 +149978,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.236503 1 O pz 16 0.167864 2 H s Vector 7 Occ=0.000000D+00 E= 3.119274D-01 - MO Center= 6.0D-01, -4.7D-14, -8.0D-01, r^2= 2.0D+00 + MO Center= 6.0D-01, -5.0D-14, -8.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.277495 3 H s 6 -1.355475 1 O s @@ -149106,7 +149986,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.360918 1 O pz 3 -0.246102 1 O px Vector 8 Occ=0.000000D+00 E= 8.804091D-01 - MO Center= -7.6D-01, 6.8D-15, -6.4D-01, r^2= 1.4D+00 + MO Center= -7.6D-01, -1.8D-15, -6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.230999 2 H s 16 -1.052448 2 H s @@ -149116,7 +149996,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.167676 1 O px Vector 9 Occ=0.000000D+00 E= 1.098150D+00 - MO Center= -2.4D-01, 1.0D-13, 5.8D-01, r^2= 1.2D+00 + MO Center= -2.4D-01, -3.6D-13, 5.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.643806 1 O s 2 -0.955494 1 O s @@ -149126,13 +150006,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.350771 1 O dzz 10 -0.329092 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.158666D+00 - MO Center= 2.3D-02, -1.5D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 2.3D-02, 2.8D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041470 1 O py 4 -0.955918 1 O py Vector 11 Occ=0.000000D+00 E= 1.268329D+00 - MO Center= 2.3D-01, -1.6D-13, 1.9D-01, r^2= 1.1D+00 + MO Center= 2.3D-01, 4.2D-14, 1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.250438 1 O px 6 0.928595 1 O s @@ -149142,7 +150022,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.173048 1 O s Vector 12 Occ=0.000000D+00 E= 1.497311D+00 - MO Center= -7.2D-02, 4.2D-14, -1.5D-01, r^2= 1.3D+00 + MO Center= -7.2D-02, -1.5D-13, -1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.065152 1 O s 9 -1.341735 1 O pz @@ -149152,7 +150032,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.309294 1 O pz 3 0.280021 1 O px Vector 13 Occ=0.000000D+00 E= 1.531469D+00 - MO Center= 3.9D-01, -1.4D-14, -3.3D-01, r^2= 8.8D-01 + MO Center= 3.9D-01, 6.4D-14, -3.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.896474 1 O s 19 -1.532050 3 H s @@ -149162,14 +150042,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.383138 1 O dyy 12 -0.377891 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.004628D+00 - MO Center= 2.1D-02, 2.8D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 2.1D-02, -1.9D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.968429 1 O dxx 15 -0.633888 1 O dzz 12 -0.387433 1 O dxz 13 -0.289993 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.019854D+00 - MO Center= 1.3D-02, -3.0D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.3D-02, 4.7D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.549953 1 O dyz 11 -0.769521 1 O dxy @@ -149177,13 +150057,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.954214329670 0.000000000000 -1.730728872774 - 0.000000000000 7.019578958116 0.000000000000 - -1.730728872774 0.000000000000 3.065364628447 + 3.954214329893 0.000000000000 -1.730728872783 + 0.000000000000 7.019578959162 0.000000000000 + -1.730728872783 0.000000000000 3.065364629269 Mulliken analysis of the total density -------------------------------------- @@ -149199,17 +150079,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.084891 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.023660 0.000000 -0.328608 2 2 0 0 -3.925367 0.000000 3.024831 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.460593 0.000000 1.623490 2 0 2 0 -5.393154 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.775539 0.000000 3.560513 NWChem Property Module @@ -149222,19 +150102,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0271743465 A.U. DMX -0.0848906184 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0236604520 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0271743465 A.U. Dipole moment 2.6108365014 Debye(s) - DMX -0.2157720605 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6019050050 DMZEFC 0.0000000000 + DMX -0.2157720604 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6019050049 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.6108365014 DEBYE(S) @@ -149254,8 +150134,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -149269,7 +150149,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 84.6s + Forming initial guess at 164.9s Loading old vectors from job with title : @@ -149277,7 +150157,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 84.6s + Starting SCF solution at 164.9s @@ -149292,55 +150172,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8470559483 1.24D-01 4.91D-02 79.3 - 2 -75.8480925002 6.64D-03 2.87D-03 79.4 - 3 -75.8480960566 2.82D-05 1.08D-05 79.4 - 4 -75.8480960567 2.54D-08 9.36D-09 79.5 + 1 -75.8470559484 1.24D-01 4.91D-02 161.6 + 2 -75.8480925003 6.64D-03 2.87D-03 161.7 + 3 -75.8480960567 2.82D-05 1.08D-05 161.8 + 4 -75.8480960568 2.54D-08 9.36D-09 161.9 Final RHF results ------------------ - Total SCF energy = -75.848096056694 - One-electron energy = -123.554449608354 - Two-electron energy = 38.012289503035 - Nuclear repulsion energy = 9.694064048625 + Total SCF energy = -75.848096056784 + One-electron energy = -123.554449607013 + Two-electron energy = 38.012289502455 + Nuclear repulsion energy = 9.694064047774 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5692 - 2 -1.4147 - 3 -0.6943 - 4 -0.5735 - 5 -0.5134 - 6 0.1461 - 7 0.3134 - 8 0.8870 - 9 1.0990 - 10 1.1599 - 11 1.2741 - 12 1.5083 - 13 1.5712 - 14 1.9905 - 15 2.0204 + 1 -20.5692 + 2 -1.4147 + 3 -0.6943 + 4 -0.5735 + 5 -0.5134 + 6 0.1461 + 7 0.3134 + 8 0.8870 + 9 1.0990 + 10 1.1599 + 11 1.2741 + 12 1.5083 + 13 1.5712 + 14 1.9905 + 15 2.0204 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.414664D+00 - MO Center= 1.3D-01, -8.9D-14, -1.1D-01, r^2= 4.3D-01 + MO Center= 1.3D-01, 4.0D-14, -1.1D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467519 1 O s 6 0.373469 1 O s 18 0.231411 3 H s 1 -0.207161 1 O s Vector 3 Occ=2.000000D+00 E=-6.942735D-01 - MO Center= -8.1D-02, 1.9D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -8.1D-02, -5.5D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.395767 1 O pz 3 -0.389065 1 O px @@ -149349,7 +150229,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.161818 1 O s Vector 4 Occ=2.000000D+00 E=-5.734645D-01 - MO Center= -1.8D-01, 2.1D-13, -8.6D-02, r^2= 9.5D-01 + MO Center= -1.8D-01, -1.9D-13, -8.6D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.362924 1 O pz 3 0.329594 1 O px @@ -149358,13 +150238,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 6 0.182982 1 O s Vector 5 Occ=2.000000D+00 E=-5.133740D-01 - MO Center= 3.1D-02, 1.0D-13, 1.1D-01, r^2= 5.9D-01 + MO Center= 3.1D-02, 2.8D-13, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649064 1 O py 8 0.500799 1 O py Vector 6 Occ=0.000000D+00 E= 1.461116D-01 - MO Center= -5.9D-01, -3.1D-14, -7.1D-01, r^2= 1.9D+00 + MO Center= -5.9D-01, -6.2D-14, -7.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.058262 2 H s 6 -0.907978 1 O s @@ -149373,7 +150253,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.229354 1 O pz 16 0.163113 2 H s Vector 7 Occ=0.000000D+00 E= 3.134331D-01 - MO Center= 6.4D-01, -5.5D-14, -7.7D-01, r^2= 2.1D+00 + MO Center= 6.4D-01, -4.9D-14, -7.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.274192 3 H s 6 -1.382705 1 O s @@ -149381,7 +150261,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.332101 1 O pz 3 -0.244625 1 O px Vector 8 Occ=0.000000D+00 E= 8.870096D-01 - MO Center= -7.7D-01, 7.5D-15, -5.8D-01, r^2= 1.4D+00 + MO Center= -7.7D-01, -1.9D-15, -5.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.188350 2 H s 16 -1.053271 2 H s @@ -149391,7 +150271,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.201779 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.099031D+00 - MO Center= -2.7D-01, 1.3D-13, 5.5D-01, r^2= 1.2D+00 + MO Center= -2.7D-01, -3.4D-13, 5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.505100 1 O s 2 -0.909244 1 O s @@ -149401,23 +150281,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.341494 1 O dzz 10 -0.310225 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.159867D+00 - MO Center= 2.2D-02, -1.8D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 2.2D-02, 2.8D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041332 1 O py 4 -0.956104 1 O py Vector 11 Occ=0.000000D+00 E= 1.274066D+00 - MO Center= 2.2D-01, -1.5D-13, 2.1D-01, r^2= 1.2D+00 + MO Center= 2.2D-01, 3.8D-14, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.304896 1 O px 6 0.965686 1 O s 19 -0.710948 3 H s 3 -0.694528 1 O px - 18 -0.558458 3 H s 17 0.556309 2 H s + 17 0.556309 2 H s 18 -0.558458 3 H s 5 -0.520268 1 O pz 2 -0.179119 1 O s 12 0.177325 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.508337D+00 - MO Center= 5.9D-02, 8.6D-14, -2.9D-01, r^2= 1.4D+00 + MO Center= 5.9D-02, -2.6D-13, -2.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.661580 1 O s 19 -1.511832 3 H s @@ -149427,7 +150307,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.431841 3 H s 7 0.261015 1 O px Vector 13 Occ=0.000000D+00 E= 1.571162D+00 - MO Center= 3.0D-01, -5.0D-14, -2.2D-01, r^2= 8.0D-01 + MO Center= 3.0D-01, 1.6D-13, -2.2D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.110512 3 H s 6 -0.926390 1 O s @@ -149437,14 +150317,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 0.394005 1 O dyy 17 -0.238571 2 H s Vector 14 Occ=0.000000D+00 E= 1.990458D+00 - MO Center= 2.1D-02, 1.3D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 2.1D-02, -7.1D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.928144 1 O dxx 15 -0.751081 1 O dzz 12 -0.315474 1 O dxz 13 -0.152780 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.020413D+00 - MO Center= 1.1D-02, 6.6D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.1D-02, 3.4D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.439495 1 O dyz 11 -0.960580 1 O dxy @@ -149452,13 +150332,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.534186935739 0.000000000000 -1.701304632310 - 0.000000000000 6.872854538192 0.000000000000 - -1.701304632310 0.000000000000 3.338667602453 + 3.534186935976 0.000000000000 -1.701304632297 + 0.000000000000 6.872854539040 0.000000000000 + -1.701304632297 0.000000000000 3.338667603064 Mulliken analysis of the total density -------------------------------------- @@ -149477,14 +150357,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.101751 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.989345 0.000000 -0.255584 2 2 0 0 -3.708018 0.000000 3.296012 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.471555 0.000000 1.597661 2 0 2 0 -5.368235 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.908375 0.000000 3.180818 NWChem Property Module @@ -149497,18 +150377,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9945637921 A.U. - DMX -0.1017510689 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.1017510688 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9893451655 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9945637921 A.U. Dipole moment 2.5279481132 Debye(s) DMX -0.2586273747 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.5146835873 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.5279481132 DEBYE(S) @@ -149529,8 +150409,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -149544,7 +150424,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 84.7s + Forming initial guess at 165.2s Loading old vectors from job with title : @@ -149552,7 +150432,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 84.7s + Starting SCF solution at 165.2s @@ -149567,55 +150447,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8370323503 1.19D-01 4.48D-02 79.5 - 2 -75.8379652954 6.54D-03 2.69D-03 79.5 - 3 -75.8379687860 2.39D-05 1.41D-05 79.6 - 4 -75.8379687861 2.33D-08 1.01D-08 79.6 + 1 -75.8370323504 1.19D-01 4.48D-02 161.9 + 2 -75.8379652955 6.54D-03 2.69D-03 162.0 + 3 -75.8379687861 2.39D-05 1.41D-05 162.1 + 4 -75.8379687862 2.33D-08 1.01D-08 162.2 Final RHF results ------------------ - Total SCF energy = -75.837968786127 - One-electron energy = -123.798680823052 - Two-electron energy = 38.129327811964 - Nuclear repulsion energy = 9.831384224960 + Total SCF energy = -75.837968786214 + One-electron energy = -123.798680821946 + Two-electron energy = 38.129327811484 + Nuclear repulsion energy = 9.831384224249 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5641 - 2 -1.4184 - 3 -0.7035 - 4 -0.5720 - 5 -0.5120 - 6 0.1529 - 7 0.3143 - 8 0.8962 - 9 1.0992 - 10 1.1612 - 11 1.2779 - 12 1.5058 - 13 1.6039 - 14 1.9846 - 15 2.0206 + 1 -20.5641 + 2 -1.4184 + 3 -0.7035 + 4 -0.5720 + 5 -0.5120 + 6 0.1529 + 7 0.3143 + 8 0.8962 + 9 1.0992 + 10 1.1612 + 11 1.2779 + 12 1.5058 + 13 1.6039 + 14 1.9846 + 15 2.0206 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.418354D+00 - MO Center= 1.5D-01, -8.9D-14, -1.0D-01, r^2= 4.3D-01 + MO Center= 1.5D-01, 4.1D-14, -1.0D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468279 1 O s 6 0.366087 1 O s 18 0.237136 3 H s 1 -0.207865 1 O s Vector 3 Occ=2.000000D+00 E=-7.035028D-01 - MO Center= -1.1D-01, 1.6D-14, 1.1D-01, r^2= 6.3D-01 + MO Center= -1.1D-01, 4.4D-15, 1.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.426384 1 O px 6 -0.355418 1 O s @@ -149623,7 +150503,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.231138 1 O px 9 -0.160633 1 O pz Vector 4 Occ=2.000000D+00 E=-5.719840D-01 - MO Center= -1.5D-01, 2.3D-13, -3.4D-02, r^2= 9.3D-01 + MO Center= -1.5D-01, -2.2D-13, -3.4D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.420143 1 O pz 9 0.320060 1 O pz @@ -149632,13 +150512,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.204998 1 O px Vector 5 Occ=2.000000D+00 E=-5.120242D-01 - MO Center= 3.2D-02, 7.9D-14, 1.0D-01, r^2= 5.9D-01 + MO Center= 3.2D-02, 2.9D-13, 1.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648645 1 O py 8 0.501277 1 O py Vector 6 Occ=0.000000D+00 E= 1.529361D-01 - MO Center= -6.3D-01, -3.0D-14, -6.8D-01, r^2= 1.9D+00 + MO Center= -6.3D-01, -6.3D-14, -6.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.084021 2 H s 6 -0.949235 1 O s @@ -149647,7 +150527,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.223578 1 O pz 16 0.159340 2 H s Vector 7 Occ=0.000000D+00 E= 3.142941D-01 - MO Center= 6.9D-01, -6.3D-14, -7.3D-01, r^2= 2.1D+00 + MO Center= 6.9D-01, -4.9D-14, -7.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.271242 3 H s 6 -1.406660 1 O s @@ -149655,7 +150535,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.302743 1 O pz 3 -0.241668 1 O px Vector 8 Occ=0.000000D+00 E= 8.962330D-01 - MO Center= -7.9D-01, 7.8D-15, -5.3D-01, r^2= 1.4D+00 + MO Center= -7.9D-01, -1.3D-15, -5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.155799 2 H s 16 -1.064539 2 H s @@ -149665,7 +150545,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.202559 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.099228D+00 - MO Center= -3.0D-01, 1.5D-13, 5.2D-01, r^2= 1.3D+00 + MO Center= -3.0D-01, -3.1D-13, 5.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.334546 1 O s 2 -0.853932 1 O s @@ -149675,13 +150555,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.325166 1 O dyy 10 -0.289220 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.161207D+00 - MO Center= 2.2D-02, -2.0D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 2.2D-02, 2.7D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041155 1 O py 4 -0.956323 1 O py Vector 11 Occ=0.000000D+00 E= 1.277861D+00 - MO Center= 2.3D-01, -1.4D-13, 2.3D-01, r^2= 1.2D+00 + MO Center= 2.3D-01, 3.7D-14, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.350860 1 O px 6 1.059411 1 O s @@ -149691,7 +150571,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.177755 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.505817D+00 - MO Center= 8.0D-02, 1.0D-13, -3.3D-01, r^2= 1.4D+00 + MO Center= 8.0D-02, -2.9D-13, -3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.816596 1 O s 19 -1.561751 3 H s @@ -149701,7 +150581,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.411698 3 H s 7 0.289063 1 O px Vector 13 Occ=0.000000D+00 E= 1.603944D+00 - MO Center= 3.1D-01, -4.4D-14, -1.9D-01, r^2= 7.7D-01 + MO Center= 3.1D-01, 1.6D-13, -1.9D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.061506 3 H s 6 -0.893544 1 O s @@ -149711,14 +150591,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.412320 1 O pz 17 -0.205046 2 H s Vector 14 Occ=0.000000D+00 E= 1.984610D+00 - MO Center= 2.0D-02, -4.4D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 2.0D-02, 4.0D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.858596 1 O dzz 10 -0.857260 1 O dxx + 10 -0.857260 1 O dxx 15 0.858596 1 O dzz 12 0.221047 1 O dxz Vector 15 Occ=0.000000D+00 E= 2.020590D+00 - MO Center= 9.4D-03, 1.9D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 9.4D-03, 1.8D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.285039 1 O dyz 11 -1.159308 1 O dxy @@ -149726,13 +150606,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.138764677253 0.000000000000 -1.671880391983 - 0.000000000000 6.763628979500 0.000000000000 - -1.671880391983 0.000000000000 3.624864302247 + 3.138764677500 0.000000000000 -1.671880391947 + 0.000000000000 6.763628980123 0.000000000000 + -1.671880391947 0.000000000000 3.624864302623 Mulliken analysis of the total density -------------------------------------- @@ -149751,14 +150631,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.120832 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.952925 0.000000 -0.182560 2 2 0 0 -3.486794 0.000000 3.579986 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.484780 0.000000 1.571832 2 0 2 0 -5.346945 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.041629 0.000000 2.824182 NWChem Property Module @@ -149771,19 +150651,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9605558163 A.U. - DMX -0.1208324472 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.1208324471 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9529254934 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9605558163 A.U. Dipole moment 2.4415078076 Debye(s) - DMX -0.3071277672 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4221133146 DMZEFC 0.0000000000 + DMX -0.3071277671 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.4221133147 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.4415078076 DEBYE(S) @@ -149803,8 +150683,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -149818,7 +150698,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 84.9s + Forming initial guess at 165.5s Loading old vectors from job with title : @@ -149826,7 +150706,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 84.9s + Starting SCF solution at 165.5s @@ -149841,55 +150721,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8268971253 1.15D-01 4.47D-02 79.6 - 2 -75.8277556628 6.81D-03 2.52D-03 79.7 - 3 -75.8277597734 3.32D-05 1.52D-05 79.7 - 4 -75.8277597735 2.29D-08 1.23D-08 79.7 + 1 -75.8268971253 1.15D-01 4.47D-02 162.2 + 2 -75.8277556628 6.81D-03 2.52D-03 162.3 + 3 -75.8277597734 3.32D-05 1.52D-05 162.4 + 4 -75.8277597736 2.29D-08 1.23D-08 162.5 Final RHF results ------------------ - Total SCF energy = -75.827759773542 - One-electron energy = -123.989103552952 - Two-electron energy = 38.224379266989 - Nuclear repulsion energy = 9.936964512421 + Total SCF energy = -75.827759773617 + One-electron energy = -123.989103552152 + Two-electron energy = 38.224379266638 + Nuclear repulsion energy = 9.936964511897 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5593 - 2 -1.4198 - 3 -0.7137 - 4 -0.5672 - 5 -0.5102 - 6 0.1583 - 7 0.3146 - 8 0.9072 - 9 1.0990 - 10 1.1627 - 11 1.2808 - 12 1.4930 - 13 1.6250 - 14 1.9900 - 15 2.0200 + 1 -20.5593 + 2 -1.4198 + 3 -0.7137 + 4 -0.5672 + 5 -0.5102 + 6 0.1583 + 7 0.3146 + 8 0.9072 + 9 1.0990 + 10 1.1627 + 11 1.2808 + 12 1.4930 + 13 1.6250 + 14 1.9900 + 15 2.0200 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.419815D+00 - MO Center= 1.6D-01, -9.0D-14, -9.1D-02, r^2= 4.2D-01 + MO Center= 1.6D-01, 4.1D-14, -9.1D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468894 1 O s 6 0.361076 1 O s 18 0.241729 3 H s 1 -0.208606 1 O s Vector 3 Occ=2.000000D+00 E=-7.137268D-01 - MO Center= -1.4D-01, 1.6D-14, 7.1D-02, r^2= 6.5D-01 + MO Center= -1.4D-01, 1.0D-14, 7.1D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.453217 1 O px 6 -0.335836 1 O s @@ -149897,7 +150777,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.243196 1 O px Vector 4 Occ=2.000000D+00 E=-5.671557D-01 - MO Center= -1.3D-01, 2.6D-13, 1.2D-02, r^2= 8.9D-01 + MO Center= -1.3D-01, -2.4D-13, 1.2D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.464724 1 O pz 9 0.348340 1 O pz @@ -149906,13 +150786,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.173417 1 O px Vector 5 Occ=2.000000D+00 E=-5.101992D-01 - MO Center= 3.3D-02, 5.4D-14, 9.9D-02, r^2= 5.9D-01 + MO Center= 3.3D-02, 3.1D-13, 9.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648118 1 O py 8 0.501890 1 O py Vector 6 Occ=0.000000D+00 E= 1.582768D-01 - MO Center= -6.7D-01, -2.8D-14, -6.5D-01, r^2= 1.9D+00 + MO Center= -6.7D-01, -6.3D-14, -6.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.108823 2 H s 6 -0.981133 1 O s @@ -149921,7 +150801,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.218823 1 O pz 16 0.156926 2 H s Vector 7 Occ=0.000000D+00 E= 3.146148D-01 - MO Center= 7.4D-01, -7.0D-14, -6.9D-01, r^2= 2.1D+00 + MO Center= 7.4D-01, -5.0D-14, -6.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.267885 3 H s 6 -1.427514 1 O s @@ -149929,7 +150809,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.273560 1 O pz 3 -0.237415 1 O px Vector 8 Occ=0.000000D+00 E= 9.072458D-01 - MO Center= -8.2D-01, 6.9D-15, -5.0D-01, r^2= 1.4D+00 + MO Center= -8.2D-01, 4.3D-16, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.137858 2 H s 16 -1.086076 2 H s @@ -149939,23 +150819,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.208164 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.098988D+00 - MO Center= -3.2D-01, 1.6D-13, 5.0D-01, r^2= 1.2D+00 + MO Center= -3.2D-01, -2.8D-13, 5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.131523 1 O s 9 0.888781 1 O pz 2 -0.788310 1 O s 7 -0.672507 1 O px 5 -0.542276 1 O pz 18 0.501831 3 H s 17 -0.484551 2 H s 15 -0.309733 1 O dzz - 13 -0.302515 1 O dyy 16 0.279050 2 H s + 13 -0.302515 1 O dyy 3 0.278003 1 O px Vector 10 Occ=0.000000D+00 E= 1.162736D+00 - MO Center= 2.1D-02, -2.3D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.1D-02, 2.7D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040904 1 O py 4 -0.956622 1 O py Vector 11 Occ=0.000000D+00 E= 1.280836D+00 - MO Center= 2.5D-01, -1.4D-13, 2.5D-01, r^2= 1.2D+00 + MO Center= 2.5D-01, 3.8D-14, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.393237 1 O px 6 1.198073 1 O s @@ -149965,7 +150845,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.183836 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.493016D+00 - MO Center= 6.0D-02, 1.2D-13, -3.4D-01, r^2= 1.4D+00 + MO Center= 6.0D-02, -3.0D-13, -3.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.856951 1 O s 19 -1.500882 3 H s @@ -149975,7 +150855,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.381121 1 O pz 7 0.248622 1 O px Vector 13 Occ=0.000000D+00 E= 1.624972D+00 - MO Center= 3.6D-01, -3.1D-14, -1.9D-01, r^2= 7.6D-01 + MO Center= 3.6D-01, 1.4D-13, -1.9D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.146800 1 O s 19 -1.141870 3 H s @@ -149985,13 +150865,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.402192 1 O pz 17 0.181410 2 H s Vector 14 Occ=0.000000D+00 E= 1.989960D+00 - MO Center= 1.7D-02, -1.8D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.7D-02, 1.1D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.939717 1 O dzz 10 -0.761442 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.019979D+00 - MO Center= 9.0D-03, 3.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 9.0D-03, 3.5D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.339368 1 O dxy 14 -1.096322 1 O dyz @@ -149999,13 +150879,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.767947554213 0.000000000000 -1.642456151792 - 0.000000000000 6.691902282041 0.000000000000 - -1.642456151792 0.000000000000 3.923954727828 + 2.767947554466 0.000000000000 -1.642456151734 + 0.000000000000 6.691902282411 0.000000000000 + -1.642456151734 0.000000000000 3.923954727945 Mulliken analysis of the total density -------------------------------------- @@ -150024,14 +150904,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.141743 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.914788 0.000000 -0.109536 2 2 0 0 -3.263262 0.000000 3.876754 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.499831 0.000000 1.546004 2 0 2 0 -5.330267 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.174669 0.000000 2.490605 NWChem Property Module @@ -150044,19 +150924,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9257046794 A.U. - DMX -0.1417434529 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.1417434528 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9147884712 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9257046794 A.U. Dipole moment 2.3529243838 Debye(s) DMX -0.3602786438 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3251779404 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3251779405 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.3529243838 DEBYE(S) @@ -150076,8 +150956,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -150091,7 +150971,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 85.0s + Forming initial guess at 165.8s Loading old vectors from job with title : @@ -150099,7 +150979,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 85.0s + Starting SCF solution at 165.8s @@ -150114,55 +150994,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8181211210 1.13D-01 4.59D-02 79.8 - 2 -75.8189318215 7.02D-03 2.73D-03 79.8 - 3 -75.8189364345 3.56D-05 1.82D-05 79.8 - 4 -75.8189364347 2.86D-08 1.48D-08 79.9 + 1 -75.8181211211 1.13D-01 4.59D-02 162.5 + 2 -75.8189318216 7.02D-03 2.73D-03 162.6 + 3 -75.8189364345 3.56D-05 1.82D-05 162.7 + 4 -75.8189364347 2.86D-08 1.48D-08 162.8 Final RHF results ------------------ - Total SCF energy = -75.818936434685 - One-electron energy = -124.119721352923 - Two-electron energy = 38.295211812244 - Nuclear repulsion energy = 10.005573105994 + Total SCF energy = -75.818936434739 + One-electron energy = -124.119721352492 + Two-electron energy = 38.295211812048 + Nuclear repulsion energy = 10.005573105705 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5545 - 2 -1.4189 - 3 -0.7238 - 4 -0.5596 - 5 -0.5078 - 6 0.1619 - 7 0.3146 - 8 0.9183 - 9 1.0991 - 10 1.1645 - 11 1.2843 - 12 1.4719 - 13 1.6365 - 14 2.0048 - 15 2.0185 + 1 -20.5545 + 2 -1.4189 + 3 -0.7238 + 4 -0.5596 + 5 -0.5078 + 6 0.1619 + 7 0.3146 + 8 0.9183 + 9 1.0991 + 10 1.1645 + 11 1.2843 + 12 1.4719 + 13 1.6365 + 14 2.0048 + 15 2.0185 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.418852D+00 - MO Center= 1.8D-01, -8.9D-14, -8.0D-02, r^2= 4.2D-01 + MO Center= 1.8D-01, 4.1D-14, -8.0D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469365 1 O s 6 0.358756 1 O s 18 0.244903 3 H s 1 -0.209335 1 O s Vector 3 Occ=2.000000D+00 E=-7.238322D-01 - MO Center= -1.7D-01, 1.8D-14, 4.1D-02, r^2= 6.6D-01 + MO Center= -1.7D-01, 1.2D-14, 4.1D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.471458 1 O px 6 -0.318301 1 O s @@ -150170,7 +151050,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.250090 1 O px 16 -0.151265 2 H s Vector 4 Occ=2.000000D+00 E=-5.596458D-01 - MO Center= -1.2D-01, 2.8D-13, 4.8D-02, r^2= 8.6D-01 + MO Center= -1.2D-01, -2.7D-13, 4.8D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.498442 1 O pz 9 0.371540 1 O pz @@ -150178,13 +151058,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.190619 2 H s 3 0.179765 1 O px Vector 5 Occ=2.000000D+00 E=-5.078410D-01 - MO Center= 3.4D-02, 2.3D-14, 9.6D-02, r^2= 5.9D-01 + MO Center= 3.4D-02, 3.3D-13, 9.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647422 1 O py 8 0.502701 1 O py Vector 6 Occ=0.000000D+00 E= 1.618754D-01 - MO Center= -7.2D-01, -2.6D-14, -6.1D-01, r^2= 1.9D+00 + MO Center= -7.2D-01, -6.2D-14, -6.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.131328 2 H s 6 -1.002346 1 O s @@ -150193,7 +151073,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.214717 1 O pz 16 0.156253 2 H s Vector 7 Occ=0.000000D+00 E= 3.145640D-01 - MO Center= 7.9D-01, -7.5D-14, -6.4D-01, r^2= 2.1D+00 + MO Center= 7.9D-01, -5.3D-14, -6.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.263385 3 H s 6 -1.445114 1 O s @@ -150201,17 +151081,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.245051 1 O pz 3 -0.232168 1 O px Vector 8 Occ=0.000000D+00 E= 9.182783D-01 - MO Center= -8.6D-01, 3.5D-15, -4.9D-01, r^2= 1.3D+00 + MO Center= -8.6D-01, 4.2D-15, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.138115 2 H s 16 -1.115742 2 H s 6 -0.713501 1 O s 9 0.313645 1 O pz 18 0.252927 3 H s 5 -0.242002 1 O pz - 12 -0.217600 1 O dxz 2 0.217409 1 O s + 2 0.217409 1 O s 12 -0.217600 1 O dxz 7 -0.193033 1 O px Vector 9 Occ=0.000000D+00 E= 1.099133D+00 - MO Center= -3.2D-01, 1.7D-13, 4.8D-01, r^2= 1.2D+00 + MO Center= -3.2D-01, -2.6D-13, 4.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.924961 1 O pz 6 0.903923 1 O s @@ -150221,13 +151101,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.282165 1 O px 13 -0.275027 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.164519D+00 - MO Center= 2.1D-02, -2.6D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.1D-02, 2.7D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040550 1 O py 4 -0.957045 1 O py Vector 11 Occ=0.000000D+00 E= 1.284250D+00 - MO Center= 2.8D-01, -1.5D-13, 2.7D-01, r^2= 1.1D+00 + MO Center= 2.8D-01, 3.7D-14, 2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.434874 1 O px 6 1.366287 1 O s @@ -150237,7 +151117,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.197257 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.471871D+00 - MO Center= 2.6D-02, 1.5D-13, -3.3D-01, r^2= 1.3D+00 + MO Center= 2.6D-02, -3.0D-13, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.812944 1 O s 19 -1.385348 3 H s @@ -150247,7 +151127,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.347943 1 O pz 3 0.244112 1 O px Vector 13 Occ=0.000000D+00 E= 1.636515D+00 - MO Center= 4.1D-01, -1.9D-14, -1.8D-01, r^2= 7.7D-01 + MO Center= 4.1D-01, 1.2D-13, -1.8D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.465182 1 O s 19 -1.250862 3 H s @@ -150257,14 +151137,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.389392 1 O pz 9 -0.212389 1 O pz Vector 14 Occ=0.000000D+00 E= 2.004823D+00 - MO Center= 1.3D-02, -2.4D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.3D-02, 1.1D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.987903 1 O dzz 10 -0.654189 1 O dxx 13 -0.290415 1 O dyy 6 -0.199229 1 O s Vector 15 Occ=0.000000D+00 E= 2.018525D+00 - MO Center= 9.5D-03, 4.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 9.5D-03, -7.3D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.479647 1 O dxy 14 -0.898297 1 O dyz @@ -150276,9 +151156,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.421735566617 0.000000000000 -1.613031911738 - 0.000000000000 6.657674445814 0.000000000000 - -1.613031911738 0.000000000000 4.235938879197 + 2.421735566874 0.000000000000 -1.613031911657 + 0.000000000000 6.657674445905 0.000000000000 + -1.613031911657 0.000000000000 4.235938879031 Mulliken analysis of the total density -------------------------------------- @@ -150294,17 +151174,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.164312 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.875045 0.000000 -0.036512 2 2 0 0 -3.038117 0.000000 4.186316 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.516567 0.000000 1.520175 2 0 2 0 -5.318952 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.306865 0.000000 2.180087 NWChem Property Module @@ -150319,16 +151199,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8903378344 A.U. - DMX -0.1643118782 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 0.8903378345 A.U. + DMX -0.1643118781 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8750446081 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8903378344 A.U. + Total dipole 0.8903378345 A.U. Dipole moment 2.2630301512 Debye(s) - DMX -0.4176422928 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.4176422927 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2241583533 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2630301512 DEBYE(S) @@ -150349,8 +151229,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -150364,7 +151244,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 85.2s + Forming initial guess at 166.1s Loading old vectors from job with title : @@ -150372,7 +151252,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 85.2s + Starting SCF solution at 166.1s @@ -150387,55 +151267,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8119706234 1.12D-01 4.71D-02 79.9 - 2 -75.8127572629 6.49D-03 2.54D-03 80.0 - 3 -75.8127612490 3.07D-05 1.61D-05 80.0 - 4 -75.8127612491 2.22D-08 1.12D-08 80.0 + 1 -75.8119706234 1.12D-01 4.71D-02 162.8 + 2 -75.8127572630 6.49D-03 2.54D-03 162.9 + 3 -75.8127612490 3.07D-05 1.61D-05 163.0 + 4 -75.8127612491 2.22D-08 1.12D-08 163.1 Final RHF results ------------------ - Total SCF energy = -75.812761249122 - One-electron energy = -124.186518066145 - Two-electron energy = 38.340428815815 - Nuclear repulsion energy = 10.033328001208 + Total SCF energy = -75.812761249141 + One-electron energy = -124.186518066204 + Two-electron energy = 38.340428815854 + Nuclear repulsion energy = 10.033328001209 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5497 - 2 -1.4153 - 3 -0.7328 - 4 -0.5501 - 5 -0.5049 - 6 0.1635 - 7 0.3143 - 8 0.9265 - 9 1.1014 - 10 1.1666 - 11 1.2897 - 12 1.4462 - 13 1.6416 - 14 2.0165 - 15 2.0247 + 1 -20.5497 + 2 -1.4153 + 3 -0.7328 + 4 -0.5501 + 5 -0.5049 + 6 0.1635 + 7 0.3143 + 8 0.9265 + 9 1.1014 + 10 1.1666 + 11 1.2897 + 12 1.4462 + 13 1.6416 + 14 2.0165 + 15 2.0247 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.415327D+00 - MO Center= 1.9D-01, -8.8D-14, -6.8D-02, r^2= 4.2D-01 + MO Center= 1.9D-01, 4.1D-14, -6.8D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469746 1 O s 6 0.359183 1 O s 18 0.246429 3 H s 1 -0.210002 1 O s Vector 3 Occ=2.000000D+00 E=-7.328161D-01 - MO Center= -1.9D-01, 2.1D-14, 1.9D-02, r^2= 6.8D-01 + MO Center= -1.9D-01, 1.3D-14, 1.9D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483430 1 O px 6 -0.302853 1 O s @@ -150443,7 +151323,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.213740 1 O pz 16 -0.166091 2 H s Vector 4 Occ=2.000000D+00 E=-5.501225D-01 - MO Center= -1.0D-01, 3.1D-13, 7.5D-02, r^2= 8.3D-01 + MO Center= -1.0D-01, -2.9D-13, 7.5D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.523979 1 O pz 9 0.391469 1 O pz @@ -150451,13 +151331,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.179390 2 H s Vector 5 Occ=2.000000D+00 E=-5.048914D-01 - MO Center= 3.5D-02, -1.6D-14, 9.2D-02, r^2= 5.9D-01 + MO Center= 3.5D-02, 3.6D-13, 9.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646509 1 O py 8 0.503761 1 O py Vector 6 Occ=0.000000D+00 E= 1.635127D-01 - MO Center= -7.8D-01, -2.2D-14, -5.7D-01, r^2= 1.9D+00 + MO Center= -7.8D-01, -5.9D-14, -5.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.149954 2 H s 6 -1.012771 1 O s @@ -150466,7 +151346,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.210852 1 O pz 16 0.157635 2 H s Vector 7 Occ=0.000000D+00 E= 3.143431D-01 - MO Center= 8.5D-01, -7.8D-14, -5.9D-01, r^2= 2.1D+00 + MO Center= 8.5D-01, -5.7D-14, -5.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.256815 3 H s 6 -1.458634 1 O s @@ -150474,7 +151354,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.226374 1 O px 9 0.217340 1 O pz Vector 8 Occ=0.000000D+00 E= 9.265090D-01 - MO Center= -9.1D-01, -4.3D-15, -4.9D-01, r^2= 1.2D+00 + MO Center= -9.1D-01, 1.1D-14, -4.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.154990 2 H s 16 -1.146341 2 H s @@ -150484,7 +151364,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.150466 3 H s Vector 9 Occ=0.000000D+00 E= 1.101408D+00 - MO Center= -3.1D-01, 1.9D-13, 4.6D-01, r^2= 1.2D+00 + MO Center= -3.1D-01, -2.5D-13, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.953329 1 O pz 7 -0.858771 1 O px @@ -150494,13 +151374,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.273199 1 O px 15 -0.259896 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.166622D+00 - MO Center= 2.1D-02, -3.1D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 2.1D-02, 3.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040068 1 O py 4 -0.957629 1 O py Vector 11 Occ=0.000000D+00 E= 1.289692D+00 - MO Center= 3.1D-01, -1.4D-13, 3.0D-01, r^2= 1.1D+00 + MO Center= 3.1D-01, 3.1D-14, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.545958 1 O s 7 1.479545 1 O px @@ -150510,17 +151390,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.219134 1 O dxz 10 -0.158661 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.446193D+00 - MO Center= -1.2D-02, 1.8D-13, -3.2D-01, r^2= 1.3D+00 + MO Center= -1.2D-02, -3.1D-13, -3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.711912 1 O s 2 -1.344467 1 O s 19 -1.244556 3 H s 9 -1.004150 1 O pz 10 -0.659039 1 O dxx 18 -0.438031 3 H s 16 -0.392475 2 H s 15 -0.379323 1 O dzz - 17 -0.332551 2 H s 5 0.328717 1 O pz + 17 -0.332551 2 H s 3 0.327127 1 O px Vector 13 Occ=0.000000D+00 E= 1.641591D+00 - MO Center= 4.6D-01, -1.0D-14, -1.7D-01, r^2= 7.8D-01 + MO Center= 4.6D-01, 9.1D-14, -1.7D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.743672 1 O s 19 -1.342771 3 H s @@ -150530,13 +151410,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.368251 1 O pz 9 -0.268476 1 O pz Vector 14 Occ=0.000000D+00 E= 2.016530D+00 - MO Center= 1.1D-02, 4.5D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.1D-02, -1.4D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.576882 1 O dxy 14 -0.714220 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.024675D+00 - MO Center= 1.2D-02, -2.2D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.2D-02, 6.6D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008052 1 O dzz 10 -0.546825 1 O dxx @@ -150549,9 +151429,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.100128714467 0.000000000000 -1.583607671819 - 0.000000000000 6.660945470819 0.000000000000 - -1.583607671819 0.000000000000 4.560816756352 + 2.100128714195 0.000000000000 -1.583607671666 + 0.000000000000 6.660945470643 0.000000000000 + -1.583607671666 0.000000000000 4.560816756448 Mulliken analysis of the total density -------------------------------------- @@ -150567,17 +151447,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.188569 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.833585 0.000000 0.036512 2 2 0 0 -2.811289 0.000000 4.508672 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.535019 0.000000 1.494346 2 0 2 0 -5.313536 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.437496 0.000000 1.892628 NWChem Property Module @@ -150593,16 +151473,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8546478277 A.U. - DMX -0.1885687894 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.1885687895 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8335854611 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8546478277 A.U. Dipole moment 2.1723145169 Debye(s) - DMX -0.4792976773 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1187789165 DMZEFC 0.0000000000 + DMX -0.4792976774 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1187789164 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1723145169 DEBYE(S) @@ -150622,8 +151502,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -150637,7 +151517,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 85.4s + Forming initial guess at 166.4s Loading old vectors from job with title : @@ -150645,7 +151525,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 85.4s + Starting SCF solution at 166.4s @@ -150660,55 +151540,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8092710742 1.13D-01 4.84D-02 80.1 - 2 -75.8100542913 3.82D-03 1.74D-03 80.1 - 3 -75.8100558670 3.87D-06 1.49D-06 80.1 - 4 -75.8100558670 2.40D-08 9.57D-09 80.2 + 1 -75.8092710742 1.13D-01 4.84D-02 163.1 + 2 -75.8100542913 3.82D-03 1.74D-03 163.2 + 3 -75.8100558670 3.87D-06 1.49D-06 163.3 + 4 -75.8100558670 2.40D-08 9.57D-09 163.4 Final RHF results ------------------ - Total SCF energy = -75.810055867023 - One-electron energy = -124.187825347692 - Two-electron energy = 38.359595361493 - Nuclear repulsion energy = 10.018174119175 + Total SCF energy = -75.810055867018 + One-electron energy = -124.187825348117 + Two-electron energy = 38.359595361685 + Nuclear repulsion energy = 10.018174119414 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5448 - 2 -1.4092 - 3 -0.7399 - 4 -0.5392 - 5 -0.5013 - 6 0.1630 - 7 0.3141 - 8 0.9288 - 9 1.1080 - 10 1.1691 - 11 1.2990 - 12 1.4199 - 13 1.6418 - 14 2.0145 - 15 2.0454 + 1 -20.5448 + 2 -1.4092 + 3 -0.7399 + 4 -0.5392 + 5 -0.5013 + 6 0.1630 + 7 0.3141 + 8 0.9288 + 9 1.1080 + 10 1.1691 + 11 1.2990 + 12 1.4199 + 13 1.6418 + 14 2.0145 + 15 2.0454 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.409169D+00 - MO Center= 2.0D-01, -7.4D-14, -5.4D-02, r^2= 4.2D-01 + MO Center= 2.0D-01, 4.0D-14, -5.4D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470109 1 O s 6 0.362199 1 O s 18 0.246133 3 H s 1 -0.210570 1 O s Vector 3 Occ=2.000000D+00 E=-7.398816D-01 - MO Center= -2.1D-01, 1.9D-14, 3.4D-03, r^2= 6.9D-01 + MO Center= -2.1D-01, 1.2D-14, 3.4D-03, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490958 1 O px 6 -0.288999 1 O s @@ -150716,7 +151596,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.177908 1 O pz 16 -0.177301 2 H s Vector 4 Occ=2.000000D+00 E=-5.391781D-01 - MO Center= -9.3D-02, 4.0D-14, 9.4D-02, r^2= 8.1D-01 + MO Center= -9.3D-02, -3.2D-13, 9.4D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.543629 1 O pz 9 0.409391 1 O pz @@ -150724,13 +151604,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.170284 2 H s Vector 5 Occ=2.000000D+00 E=-5.012970D-01 - MO Center= 3.6D-02, 2.3D-13, 8.8D-02, r^2= 5.9D-01 + MO Center= 3.6D-02, 3.9D-13, 8.8D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645343 1 O py 8 0.505105 1 O py Vector 6 Occ=0.000000D+00 E= 1.630338D-01 - MO Center= -8.3D-01, 7.0D-15, -5.4D-01, r^2= 1.9D+00 + MO Center= -8.3D-01, -5.4D-14, -5.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.163108 2 H s 6 -1.013750 1 O s @@ -150739,7 +151619,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.206780 1 O pz 16 0.161246 2 H s Vector 7 Occ=0.000000D+00 E= 3.141455D-01 - MO Center= 9.1D-01, -8.5D-14, -5.3D-01, r^2= 2.1D+00 + MO Center= 9.1D-01, -6.3D-14, -5.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.247004 3 H s 6 -1.466454 1 O s @@ -150747,16 +151627,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.220631 1 O px 9 0.190147 1 O pz Vector 8 Occ=0.000000D+00 E= 9.287639D-01 - MO Center= -9.6D-01, -2.7D-14, -5.0D-01, r^2= 1.2D+00 + MO Center= -9.6D-01, 2.0D-14, -5.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.177757 2 H s 16 -1.165408 2 H s - 6 -0.506130 1 O s 12 -0.229988 1 O dxz - 2 0.229547 1 O s 5 -0.197958 1 O pz + 6 -0.506130 1 O s 2 0.229547 1 O s + 12 -0.229988 1 O dxz 5 -0.197958 1 O pz 3 -0.191960 1 O px Vector 9 Occ=0.000000D+00 E= 1.108041D+00 - MO Center= -2.9D-01, -1.2D-13, 4.6D-01, r^2= 1.1D+00 + MO Center= -2.9D-01, -2.8D-13, 4.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.967574 1 O pz 7 -0.902164 1 O px @@ -150766,13 +151646,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.250630 1 O px 15 -0.231458 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.169109D+00 - MO Center= 2.0D-02, -6.5D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 2.0D-02, 3.7D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039443 1 O py 4 -0.958402 1 O py Vector 11 Occ=0.000000D+00 E= 1.299027D+00 - MO Center= 3.3D-01, -6.2D-15, 3.2D-01, r^2= 1.1D+00 + MO Center= 3.3D-01, 1.8D-14, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.726187 1 O s 7 1.532164 1 O px @@ -150782,17 +151662,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.249764 1 O dxz 10 -0.173983 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.419888D+00 - MO Center= -5.5D-02, 1.2D-13, -2.9D-01, r^2= 1.3D+00 + MO Center= -5.5D-02, -3.3D-13, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.573520 1 O s 2 -1.314626 1 O s 19 -1.093418 3 H s 9 -0.892059 1 O pz 10 -0.658288 1 O dxx 17 -0.419857 2 H s - 18 -0.400991 3 H s 3 0.400733 1 O px + 3 0.400733 1 O px 18 -0.400991 3 H s 15 -0.357283 1 O dzz 5 0.324383 1 O pz Vector 13 Occ=0.000000D+00 E= 1.641850D+00 - MO Center= 5.0D-01, -8.4D-15, -1.6D-01, r^2= 8.1D-01 + MO Center= 5.0D-01, 6.9D-14, -1.6D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.949442 1 O s 19 -1.404780 3 H s @@ -150802,13 +151682,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.339868 1 O pz 9 -0.291473 1 O pz Vector 14 Occ=0.000000D+00 E= 2.014471D+00 - MO Center= 1.2D-02, 4.8D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.2D-02, -1.6D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.640008 1 O dxy 14 -0.554378 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.045375D+00 - MO Center= 1.2D-02, -1.4D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 1.2D-02, -2.5D-15, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008225 1 O dzz 13 -0.516398 1 O dyy @@ -150821,9 +151701,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.803126997762 0.000000000000 -1.554183432038 - 0.000000000000 6.701715357057 0.000000000000 - -1.554183432038 0.000000000000 4.898588359295 + 1.803126997528 0.000000000000 -1.554183431862 + 0.000000000000 6.701715356613 0.000000000000 + -1.554183431862 0.000000000000 4.898588359084 Mulliken analysis of the total density -------------------------------------- @@ -150842,14 +151722,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.214703 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.790139 0.000000 0.109536 2 2 0 0 -2.582011 0.000000 4.843821 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.555245 0.000000 1.468517 2 0 2 0 -5.314334 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.565703 0.000000 1.628228 NWChem Property Module @@ -150866,17 +151746,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8187899381 A.U. DMX -0.2147031388 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7901389276 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8187899381 A.U. - Dipole moment 2.0811721638 Debye(s) - DMX -0.5457250695 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + Dipole moment 2.0811721637 Debye(s) + DMX -0.5457250696 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.0083480086 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0811721638 DEBYE(S) + Total dipole 2.0811721637 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -150894,8 +151774,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -150909,7 +151789,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 85.5s + Forming initial guess at 166.7s Loading old vectors from job with title : @@ -150917,7 +151797,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 85.5s + Starting SCF solution at 166.7s @@ -150932,55 +151812,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8102562607 1.14D-01 4.94D-02 80.2 - 2 -75.8110485546 5.90D-03 2.87D-03 80.2 - 3 -75.8110513198 1.72D-05 6.52D-06 80.3 - 4 -75.8110513198 1.16D-08 5.05D-09 80.3 + 1 -75.8102562606 1.14D-01 4.94D-02 163.4 + 2 -75.8110485546 5.90D-03 2.87D-03 163.5 + 3 -75.8110513197 1.72D-05 6.52D-06 163.5 + 4 -75.8110513198 1.16D-08 5.05D-09 163.6 Final RHF results ------------------ - Total SCF energy = -75.811051319826 - One-electron energy = -124.124464585265 - Two-electron energy = 38.353266152790 - Nuclear repulsion energy = 9.960147112649 + Total SCF energy = -75.811051319796 + One-electron energy = -124.124464586090 + Two-electron energy = 38.353266153148 + Nuclear repulsion energy = 9.960147113145 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5398 - 2 -1.4004 - 3 -0.7444 - 4 -0.5273 - 5 -0.4970 - 6 0.1604 - 7 0.3141 - 8 0.9234 - 9 1.1199 - 10 1.1720 - 11 1.3141 - 12 1.3955 - 13 1.6378 - 14 2.0128 - 15 2.0645 + 1 -20.5398 + 2 -1.4004 + 3 -0.7444 + 4 -0.5273 + 5 -0.4970 + 6 0.1604 + 7 0.3141 + 8 0.9234 + 9 1.1199 + 10 1.1720 + 11 1.3141 + 12 1.3955 + 13 1.6378 + 14 2.0128 + 15 2.0645 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.400388D+00 - MO Center= 2.1D-01, -7.5D-14, -4.0D-02, r^2= 4.3D-01 + MO Center= 2.1D-01, 3.9D-14, -4.0D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470515 1 O s 6 0.367511 1 O s 18 0.243908 3 H s 1 -0.211015 1 O s Vector 3 Occ=2.000000D+00 E=-7.444458D-01 - MO Center= -2.2D-01, 2.0D-14, -7.5D-03, r^2= 7.0D-01 + MO Center= -2.2D-01, 1.0D-14, -7.5D-03, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495278 1 O px 6 -0.276121 1 O s @@ -150988,7 +151868,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.185800 2 H s Vector 4 Occ=2.000000D+00 E=-5.273279D-01 - MO Center= -8.3D-02, 3.4D-14, 1.1D-01, r^2= 7.9D-01 + MO Center= -8.3D-02, -3.6D-13, 1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.559069 1 O pz 9 0.426021 1 O pz @@ -150996,13 +151876,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.162583 2 H s Vector 5 Occ=2.000000D+00 E=-4.970156D-01 - MO Center= 3.6D-02, 2.4D-13, 8.5D-02, r^2= 6.0D-01 + MO Center= 3.6D-02, 4.3D-13, 8.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643907 1 O py 8 0.506747 1 O py Vector 6 Occ=0.000000D+00 E= 1.603787D-01 - MO Center= -8.8D-01, 8.1D-15, -5.0D-01, r^2= 1.8D+00 + MO Center= -8.8D-01, -4.7D-14, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.169524 2 H s 6 -1.007828 1 O s @@ -151011,7 +151891,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.202017 1 O pz 16 0.167064 2 H s Vector 7 Occ=0.000000D+00 E= 3.141144D-01 - MO Center= 9.6D-01, -8.7D-14, -4.6D-01, r^2= 2.1D+00 + MO Center= 9.6D-01, -7.1D-14, -4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.232683 3 H s 6 -1.466430 1 O s @@ -151019,7 +151899,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.215618 1 O px 9 0.162915 1 O pz Vector 8 Occ=0.000000D+00 E= 9.234361D-01 - MO Center= -9.9D-01, -4.4D-14, -5.0D-01, r^2= 1.1D+00 + MO Center= -9.9D-01, 2.9D-14, -5.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.193563 2 H s 16 -1.165213 2 H s @@ -151029,7 +151909,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.157530 3 H s Vector 9 Occ=0.000000D+00 E= 1.119939D+00 - MO Center= -2.6D-01, -1.2D-13, 4.4D-01, r^2= 1.1D+00 + MO Center= -2.6D-01, -3.5D-13, 4.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.967883 1 O pz 7 -0.881811 1 O px @@ -151039,13 +151919,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.220749 1 O px 10 -0.208288 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.172032D+00 - MO Center= 2.0D-02, -9.7D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 2.0D-02, 5.0D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038669 1 O py 4 -0.959372 1 O py Vector 11 Occ=0.000000D+00 E= 1.314133D+00 - MO Center= 3.4D-01, -9.2D-16, 3.4D-01, r^2= 1.1D+00 + MO Center= 3.4D-01, -1.5D-15, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.932045 1 O s 7 1.592505 1 O px @@ -151055,17 +151935,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.271441 2 H s 16 0.196280 2 H s Vector 12 Occ=0.000000D+00 E= 1.395496D+00 - MO Center= -1.1D-01, 1.5D-13, -2.7D-01, r^2= 1.3D+00 + MO Center= -1.1D-01, -3.5D-13, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.388239 1 O s 2 -1.279570 1 O s 19 -0.926370 3 H s 9 -0.791355 1 O pz 10 -0.645541 1 O dxx 17 -0.499550 2 H s 3 0.467443 1 O px 15 -0.343325 1 O dzz - 18 -0.336545 3 H s 5 0.334894 1 O pz + 5 0.334894 1 O pz 18 -0.336545 3 H s Vector 13 Occ=0.000000D+00 E= 1.637777D+00 - MO Center= 5.3D-01, -6.4D-15, -1.4D-01, r^2= 8.2D-01 + MO Center= 5.3D-01, 5.3D-14, -1.4D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.086257 1 O s 19 -1.438792 3 H s @@ -151075,13 +151955,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.320666 1 O dzz 5 0.306691 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012835D+00 - MO Center= 1.3D-02, 4.8D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.3D-02, -1.7D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.679779 1 O dxy 14 -0.418995 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.064509D+00 - MO Center= 1.3D-02, -7.7D-15, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.3D-02, -1.3D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.995390 1 O dzz 13 -0.600927 1 O dyy @@ -151095,9 +151975,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.530730416502 0.000000000000 -1.524759192392 - 0.000000000000 6.779984104527 0.000000000000 - -1.524759192392 0.000000000000 5.249253688025 + 1.530730416304 0.000000000000 -1.524759192194 + 0.000000000000 6.779984103788 0.000000000000 + -1.524759192194 0.000000000000 5.249253687484 Mulliken analysis of the total density -------------------------------------- @@ -151116,14 +151996,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 -0.242986 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.744314 0.000000 0.182560 2 2 0 0 -2.348891 0.000000 5.191763 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.577218 0.000000 1.442689 2 0 2 0 -5.321441 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.690521 0.000000 1.386888 NWChem Property Module @@ -151140,15 +152020,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7829722702 A.U. DMX -0.2429855096 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7443141931 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7443141930 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7829722702 A.U. Dipole moment 1.9901320447 Debye(s) DMX -0.6176122291 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8918722711 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8918722710 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.9901320447 DEBYE(S) @@ -151168,8 +152048,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -151183,7 +152063,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 85.7s + Forming initial guess at 166.9s Loading old vectors from job with title : @@ -151191,7 +152071,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 85.7s + Starting SCF solution at 166.9s @@ -151206,55 +152086,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8145485157 1.16D-01 4.99D-02 80.4 - 2 -75.8153629932 7.88D-03 3.46D-03 80.4 - 3 -75.8153688055 5.00D-05 1.97D-05 80.4 - 4 -75.8153688059 6.06D-08 2.18D-08 80.5 + 1 -75.8145485157 1.16D-01 4.99D-02 163.7 + 2 -75.8153629932 7.88D-03 3.46D-03 163.7 + 3 -75.8153688054 5.00D-05 1.97D-05 163.8 + 4 -75.8153688058 6.06D-08 2.18D-08 163.9 Final RHF results ------------------ - Total SCF energy = -75.815368805851 - One-electron energy = -123.999627394281 - Two-electron energy = 38.322905186931 - Nuclear repulsion energy = 9.861353401500 + Total SCF energy = -75.815368805798 + One-electron energy = -123.999627395523 + Two-electron energy = 38.322905187460 + Nuclear repulsion energy = 9.861353402264 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5347 - 2 -1.3891 - 3 -0.7461 - 4 -0.5150 - 5 -0.4920 - 6 0.1556 - 7 0.3143 - 8 0.9117 - 9 1.1354 - 10 1.1754 - 11 1.3359 - 12 1.3748 - 13 1.6293 - 14 2.0121 - 15 2.0812 + 1 -20.5347 + 2 -1.3891 + 3 -0.7461 + 4 -0.5150 + 5 -0.4920 + 6 0.1556 + 7 0.3143 + 8 0.9117 + 9 1.1354 + 10 1.1754 + 11 1.3359 + 12 1.3748 + 13 1.6293 + 14 2.0121 + 15 2.0812 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.389087D+00 - MO Center= 2.1D-01, -7.6D-14, -2.6D-02, r^2= 4.3D-01 + MO Center= 2.1D-01, 3.7D-14, -2.6D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470986 1 O s 6 0.374768 1 O s 18 0.239744 3 H s 1 -0.211335 1 O s Vector 3 Occ=2.000000D+00 E=-7.461235D-01 - MO Center= -2.2D-01, 2.1D-14, -1.4D-02, r^2= 7.1D-01 + MO Center= -2.2D-01, 8.0D-15, -1.4D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497195 1 O px 6 -0.263651 1 O s @@ -151262,7 +152142,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.192225 2 H s Vector 4 Occ=2.000000D+00 E=-5.150221D-01 - MO Center= -7.3D-02, 2.7D-14, 1.1D-01, r^2= 7.7D-01 + MO Center= -7.3D-02, -4.2D-13, 1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.571470 1 O pz 9 0.441673 1 O pz @@ -151270,13 +152150,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.155540 2 H s Vector 5 Occ=2.000000D+00 E=-4.920233D-01 - MO Center= 3.6D-02, 2.5D-13, 8.2D-02, r^2= 6.0D-01 + MO Center= 3.6D-02, 5.0D-13, 8.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642208 1 O py 8 0.508675 1 O py Vector 6 Occ=0.000000D+00 E= 1.556037D-01 - MO Center= -9.3D-01, 8.3D-15, -4.6D-01, r^2= 1.8D+00 + MO Center= -9.3D-01, -3.9D-14, -4.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.168585 2 H s 6 -0.998026 1 O s @@ -151285,7 +152165,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.196071 1 O pz 16 0.174864 2 H s Vector 7 Occ=0.000000D+00 E= 3.143121D-01 - MO Center= 1.0D+00, -8.7D-14, -4.0D-01, r^2= 2.1D+00 + MO Center= 1.0D+00, -8.0D-14, -4.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.212743 3 H s 6 -1.456464 1 O s @@ -151293,7 +152173,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.211984 1 O px Vector 8 Occ=0.000000D+00 E= 9.116936D-01 - MO Center= -1.0D+00, -6.3D-14, -4.9D-01, r^2= 1.1D+00 + MO Center= -1.0D+00, 3.5D-14, -4.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.199607 2 H s 16 -1.150614 2 H s @@ -151303,7 +152183,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 0.191393 1 O s Vector 9 Occ=0.000000D+00 E= 1.135444D+00 - MO Center= -2.2D-01, -1.3D-13, 4.2D-01, r^2= 1.1D+00 + MO Center= -2.2D-01, -5.0D-13, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.962843 1 O pz 7 -0.801624 1 O px @@ -151313,13 +152193,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.191893 1 O px 15 -0.185832 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.175427D+00 - MO Center= 2.0D-02, -1.2D-13, 9.6D-02, r^2= 1.1D+00 + MO Center= 2.0D-02, 7.0D-13, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037752 1 O py 4 -0.960536 1 O py Vector 11 Occ=0.000000D+00 E= 1.335940D+00 - MO Center= 3.7D-01, 1.4D-14, 3.2D-01, r^2= 1.1D+00 + MO Center= 3.7D-01, -4.8D-14, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.394904 1 O s 7 1.614005 1 O px @@ -151329,7 +152209,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.265764 1 O dxx 16 0.259388 2 H s Vector 12 Occ=0.000000D+00 E= 1.374753D+00 - MO Center= -1.9D-01, 1.8D-13, -2.3D-01, r^2= 1.3D+00 + MO Center= -1.9D-01, -3.5D-13, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.974843 1 O s 2 -1.188651 1 O s @@ -151339,7 +152219,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.381451 1 O pz 15 -0.322816 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.629329D+00 - MO Center= 5.5D-01, -4.5D-15, -1.2D-01, r^2= 8.4D-01 + MO Center= 5.5D-01, 4.1D-14, -1.2D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.168408 1 O s 19 -1.450265 3 H s @@ -151349,13 +152229,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.352696 1 O dzz 5 0.270665 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012052D+00 - MO Center= 1.4D-02, 4.8D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= 1.4D-02, -1.6D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.704340 1 O dxy 14 -0.304442 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.081192D+00 - MO Center= 1.5D-02, -1.4D-15, 1.3D-01, r^2= 6.2D-01 + MO Center= 1.5D-02, -2.6D-14, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.975127 1 O dzz 13 -0.667915 1 O dyy @@ -151368,9 +152248,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.282938970688 0.000000000000 -1.495334952883 - 0.000000000000 6.895751713229 0.000000000000 - -1.495334952883 0.000000000000 5.612812742542 + 1.282938970521 0.000000000000 -1.495334952663 + 0.000000000000 6.895751712169 0.000000000000 + -1.495334952663 0.000000000000 5.612812741647 Mulliken analysis of the total density -------------------------------------- @@ -151386,17 +152266,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.273663 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.695639 0.000000 0.255584 2 2 0 0 -2.110033 0.000000 5.552500 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.600718 0.000000 1.416860 2 0 2 0 -5.334725 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.810948 0.000000 1.168606 NWChem Property Module @@ -151411,16 +152291,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7475325159 A.U. + Dipole moment 0.7475325158 A.U. DMX -0.2736629437 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6956388830 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7475325159 A.U. + Total dipole 0.7475325158 A.U. Dipole moment 1.9000524935 Debye(s) DMX -0.6955870782 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.7681510384 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.9000524935 DEBYE(S) @@ -151441,8 +152321,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -151456,7 +152336,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 85.8s + Forming initial guess at 167.2s Loading old vectors from job with title : @@ -151464,7 +152344,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 85.8s + Starting SCF solution at 167.2s @@ -151479,55 +152359,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8212724309 1.18D-01 4.98D-02 80.5 - 2 -75.8221235195 8.69D-03 2.99D-03 80.5 - 3 -75.8221329249 6.90D-05 2.93D-05 80.6 - 4 -75.8221329255 1.79D-08 8.34D-09 80.6 + 1 -75.8212724309 1.18D-01 4.98D-02 164.0 + 2 -75.8221235194 8.69D-03 2.99D-03 164.0 + 3 -75.8221329248 6.90D-05 2.93D-05 164.1 + 4 -75.8221329254 1.79D-08 8.34D-09 164.3 Final RHF results ------------------ - Total SCF energy = -75.822132925480 - One-electron energy = -123.818511015842 - Two-electron energy = 38.270707011221 - Nuclear repulsion energy = 9.725671079141 + Total SCF energy = -75.822132925413 + One-electron energy = -123.818511017506 + Two-electron energy = 38.270707011922 + Nuclear repulsion energy = 9.725671080171 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5294 - 2 -1.3755 - 3 -0.7447 - 4 -0.5027 - 5 -0.4863 - 6 0.1489 - 7 0.3147 - 8 0.8963 - 9 1.1516 - 10 1.1793 - 11 1.3481 - 12 1.3749 - 13 1.6163 - 14 2.0125 - 15 2.0955 + 1 -20.5294 + 2 -1.3755 + 3 -0.7447 + 4 -0.5027 + 5 -0.4863 + 6 0.1489 + 7 0.3147 + 8 0.8963 + 9 1.1516 + 10 1.1793 + 11 1.3481 + 12 1.3749 + 13 1.6163 + 14 2.0125 + 15 2.0955 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.375462D+00 - MO Center= 2.2D-01, -7.8D-14, -1.1D-02, r^2= 4.4D-01 + MO Center= 2.2D-01, 3.3D-14, -1.1D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471493 1 O s 6 0.383603 1 O s 18 0.233754 3 H s 1 -0.211543 1 O s Vector 3 Occ=2.000000D+00 E=-7.447062D-01 - MO Center= -2.3D-01, 2.1D-14, -1.8D-02, r^2= 7.3D-01 + MO Center= -2.3D-01, 5.9D-15, -1.8D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497220 1 O px 7 0.262367 1 O px @@ -151535,20 +152415,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.197031 2 H s Vector 4 Occ=2.000000D+00 E=-5.026518D-01 - MO Center= -6.2D-02, 1.9D-14, 1.1D-01, r^2= 7.5D-01 + MO Center= -6.2D-02, -5.1D-13, 1.1D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.581657 1 O pz 9 0.456417 1 O pz 6 0.214104 1 O s Vector 5 Occ=2.000000D+00 E=-4.863208D-01 - MO Center= 3.6D-02, 2.7D-13, 7.9D-02, r^2= 6.0D-01 + MO Center= 3.6D-02, 6.1D-13, 7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640272 1 O py 8 0.510857 1 O py Vector 6 Occ=0.000000D+00 E= 1.488825D-01 - MO Center= -9.7D-01, 7.3D-15, -4.2D-01, r^2= 1.8D+00 + MO Center= -9.7D-01, -2.9D-14, -4.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.160453 2 H s 6 -0.986947 1 O s @@ -151557,7 +152437,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.188459 1 O pz 16 0.184252 2 H s Vector 7 Occ=0.000000D+00 E= 3.147102D-01 - MO Center= 1.1D+00, -8.5D-14, -3.2D-01, r^2= 2.1D+00 + MO Center= 1.1D+00, -9.0D-14, -3.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.186422 3 H s 6 -1.435105 1 O s @@ -151565,7 +152445,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.210224 1 O px Vector 8 Occ=0.000000D+00 E= 8.962984D-01 - MO Center= -1.0D+00, -8.3D-14, -4.6D-01, r^2= 1.2D+00 + MO Center= -1.0D+00, 3.4D-14, -4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.200568 2 H s 16 -1.130874 2 H s @@ -151574,7 +152454,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.186410 1 O dxz 2 0.160620 1 O s Vector 9 Occ=0.000000D+00 E= 1.151649D+00 - MO Center= -1.8D-01, -1.7D-13, 4.0D-01, r^2= 1.1D+00 + MO Center= -1.8D-01, -7.7D-13, 4.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.960017 1 O pz 5 -0.813686 1 O pz @@ -151584,13 +152464,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.170024 1 O dzz 3 0.168816 1 O px Vector 10 Occ=0.000000D+00 E= 1.179305D+00 - MO Center= 2.1D-02, -1.3D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= 2.1D-02, 1.0D-12, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036707 1 O py 4 -0.961870 1 O py Vector 11 Occ=0.000000D+00 E= 1.348140D+00 - MO Center= 1.3D-01, 2.3D-13, -1.1D-01, r^2= 1.4D+00 + MO Center= 1.3D-01, -3.9D-13, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.727244 1 O s 2 -1.314602 1 O s @@ -151600,17 +152480,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.343779 1 O dzz 13 -0.333330 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.374906D+00 - MO Center= -3.0D-02, 2.0D-14, 2.2D-01, r^2= 1.2D+00 + MO Center= -3.0D-02, -4.6D-14, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.667487 1 O px 19 -0.620826 3 H s - 3 -0.620175 1 O px 18 -0.592915 3 H s + 7 1.667487 1 O px 3 -0.620175 1 O px + 19 -0.620826 3 H s 18 -0.592915 3 H s 5 -0.465536 1 O pz 17 0.454253 2 H s 9 0.409784 1 O pz 16 0.406463 2 H s 12 0.336257 1 O dxz 2 0.255855 1 O s Vector 13 Occ=0.000000D+00 E= 1.616262D+00 - MO Center= 5.7D-01, -2.4D-15, -9.9D-02, r^2= 8.6D-01 + MO Center= 5.7D-01, 3.3D-14, -9.9D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.211122 1 O s 19 -1.444787 3 H s @@ -151620,13 +152500,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.375656 1 O dzz 9 -0.237395 1 O pz Vector 14 Occ=0.000000D+00 E= 2.012475D+00 - MO Center= 1.5D-02, 4.8D-14, 9.4D-02, r^2= 6.1D-01 + MO Center= 1.5D-02, -1.4D-14, 9.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.719010 1 O dxy 14 -0.206694 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.095450D+00 - MO Center= 1.6D-02, 5.1D-15, 1.2D-01, r^2= 6.2D-01 + MO Center= 1.6D-02, -3.8D-14, 1.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.951725 1 O dzz 13 -0.719356 1 O dyy @@ -151639,9 +152519,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.059752660318 0.000000000000 -1.465910713511 - 0.000000000000 7.049018183164 0.000000000000 - -1.465910713511 0.000000000000 5.989265522846 + 1.059752660181 0.000000000000 -1.465910713268 + 0.000000000000 7.049018181756 0.000000000000 + -1.465910713268 0.000000000000 5.989265521575 Mulliken analysis of the total density -------------------------------------- @@ -151657,17 +152537,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.306835 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.643594 0.000000 0.328608 2 2 0 0 -1.863270 0.000000 5.926030 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.625273 0.000000 1.391031 2 0 2 0 -5.353833 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.926004 0.000000 0.973384 NWChem Property Module @@ -151682,19 +152562,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7129949139 A.U. + Dipole moment 0.7129949138 A.U. DMX -0.3068353524 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6435944482 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7129949139 A.U. + Total dipole 0.7129949138 A.U. - Dipole moment 1.8122660021 Debye(s) + Dipole moment 1.8122660020 Debye(s) DMX -0.7799035680 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.6358662802 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8122660021 DEBYE(S) + Total dipole 1.8122660020 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -151712,8 +152592,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -151727,7 +152607,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 86.0s + Forming initial guess at 167.5s Loading old vectors from job with title : @@ -151735,7 +152615,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 86.0s + Starting SCF solution at 167.6s @@ -151750,55 +152630,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8292604410 1.20D-01 4.89D-02 80.7 - 2 -75.8301610718 9.38D-03 4.40D-03 80.7 - 3 -75.8301760385 8.16D-05 3.84D-05 80.7 - 4 -75.8301760391 2.21D-08 1.00D-08 80.8 + 1 -75.8292604409 1.20D-01 4.89D-02 164.3 + 2 -75.8301610717 9.38D-03 4.40D-03 164.4 + 3 -75.8301760384 8.16D-05 3.84D-05 164.4 + 4 -75.8301760391 2.21D-08 1.00D-08 164.6 Final RHF results ------------------ - Total SCF energy = -75.830176039147 - One-electron energy = -123.587766725537 - Two-electron energy = 38.199341305569 - Nuclear repulsion energy = 9.558249380821 + Total SCF energy = -75.830176039086 + One-electron energy = -123.587766727177 + Two-electron energy = 38.199341306298 + Nuclear repulsion energy = 9.558249381793 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5241 - 2 -1.3598 - 3 -0.7401 - 4 -0.4906 - 5 -0.4799 - 6 0.1405 - 7 0.3152 - 8 0.8799 - 9 1.1664 - 10 1.1837 - 11 1.3337 - 12 1.4122 - 13 1.5982 - 14 2.0144 - 15 2.1077 + 1 -20.5241 + 2 -1.3598 + 3 -0.7401 + 4 -0.4906 + 5 -0.4799 + 6 0.1405 + 7 0.3152 + 8 0.8799 + 9 1.1664 + 10 1.1837 + 11 1.3337 + 12 1.4122 + 13 1.5982 + 14 2.0144 + 15 2.1077 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.359804D+00 - MO Center= 2.1D-01, -8.0D-14, 3.3D-03, r^2= 4.5D-01 + MO Center= 2.1D-01, 2.5D-14, 3.3D-03, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471967 1 O s 6 0.393662 1 O s 18 0.226185 3 H s 1 -0.211670 1 O s Vector 3 Occ=2.000000D+00 E=-7.401442D-01 - MO Center= -2.3D-01, 2.2D-14, -1.9D-02, r^2= 7.5D-01 + MO Center= -2.3D-01, 4.1D-15, -1.9D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495665 1 O px 7 0.266664 1 O px @@ -151806,20 +152686,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.200565 2 H s Vector 4 Occ=2.000000D+00 E=-4.905502D-01 - MO Center= -5.0D-02, 8.7D-15, 1.1D-01, r^2= 7.3D-01 + MO Center= -5.0D-02, -6.7D-13, 1.1D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.590217 1 O pz 9 0.470184 1 O pz 6 0.197251 1 O s Vector 5 Occ=2.000000D+00 E=-4.799406D-01 - MO Center= 3.6D-02, 3.0D-13, 7.6D-02, r^2= 6.0D-01 + MO Center= 3.6D-02, 8.3D-13, 7.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638147 1 O py 8 0.513236 1 O py Vector 6 Occ=0.000000D+00 E= 1.404857D-01 - MO Center= -1.0D+00, 5.4D-15, -3.8D-01, r^2= 1.7D+00 + MO Center= -1.0D+00, -1.9D-14, -3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.145935 2 H s 6 -0.976153 1 O s @@ -151828,7 +152708,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.194728 2 H s 5 0.178728 1 O pz Vector 7 Occ=0.000000D+00 E= 3.152018D-01 - MO Center= 1.1D+00, -8.2D-14, -2.5D-01, r^2= 2.1D+00 + MO Center= 1.1D+00, -1.0D-13, -2.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.153339 3 H s 6 -1.401885 1 O s @@ -151836,7 +152716,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.210615 1 O px Vector 8 Occ=0.000000D+00 E= 8.799222D-01 - MO Center= -1.0D+00, -1.0D-13, -4.3D-01, r^2= 1.2D+00 + MO Center= -1.0D+00, 1.9D-14, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.200627 2 H s 16 -1.111863 2 H s @@ -151845,7 +152725,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.165036 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.166365D+00 - MO Center= -1.3D-01, -2.3D-13, 3.7D-01, r^2= 1.1D+00 + MO Center= -1.3D-01, -1.3D-12, 3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.961798 1 O pz 5 -0.859653 1 O pz @@ -151855,13 +152735,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.152692 1 O px Vector 10 Occ=0.000000D+00 E= 1.183653D+00 - MO Center= 2.1D-02, -1.5D-13, 8.7D-02, r^2= 1.1D+00 + MO Center= 2.1D-02, 1.5D-12, 8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035560 1 O py 4 -0.963336 1 O py Vector 11 Occ=0.000000D+00 E= 1.333667D+00 - MO Center= -6.7D-02, 3.5D-13, -1.9D-01, r^2= 1.4D+00 + MO Center= -6.7D-02, -4.3D-13, -1.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.482987 1 O s 2 -1.323090 1 O s @@ -151871,7 +152751,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.358046 1 O dzz 13 -0.350986 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.412186D+00 - MO Center= 8.6D-02, -1.4D-14, 3.2D-01, r^2= 1.2D+00 + MO Center= 8.6D-02, -1.2D-14, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.848335 1 O px 6 1.015252 1 O s @@ -151881,7 +152761,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.298099 2 H s 9 0.240603 1 O pz Vector 13 Occ=0.000000D+00 E= 1.598237D+00 - MO Center= 5.9D-01, 6.2D-16, -7.4D-02, r^2= 8.8D-01 + MO Center= 5.9D-01, 3.0D-14, -7.4D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.229631 1 O s 19 -1.428360 3 H s @@ -151891,13 +152771,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.354869 1 O dxz 9 -0.202243 1 O pz Vector 14 Occ=0.000000D+00 E= 2.014373D+00 - MO Center= 1.5D-02, 4.8D-14, 8.8D-02, r^2= 6.1D-01 + MO Center= 1.5D-02, -1.1D-14, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.727136 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.107708D+00 - MO Center= 1.7D-02, 8.5D-15, 1.1D-01, r^2= 6.2D-01 + MO Center= 1.7D-02, -5.5D-14, 1.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.928062 1 O dzz 13 -0.757429 1 O dyy @@ -151910,9 +152790,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.861171485394 0.000000000000 -1.436486474275 - 0.000000000000 7.239783514330 0.000000000000 - -1.436486474275 0.000000000000 6.378612028937 + 0.861171484964 0.000000000000 -1.436486473959 + 0.000000000000 7.239783512906 0.000000000000 + -1.436486473959 0.000000000000 6.378612027943 Mulliken analysis of the total density -------------------------------------- @@ -151928,17 +152808,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.342331 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.587653 0.000000 0.401632 2 2 0 0 -1.606527 0.000000 6.312353 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.650130 0.000000 1.365203 2 0 2 0 -5.378225 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.034781 0.000000 0.801220 NWChem Property Module @@ -151953,19 +152833,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6800927659 A.U. - DMX -0.3423307604 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5876528062 DMZEFC 0.0000000000 + Dipole moment 0.6800927658 A.U. + DMX -0.3423307605 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5876528061 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6800927659 A.U. + Total dipole 0.6800927658 A.U. - Dipole moment 1.7286364515 Debye(s) - DMX -0.8701245780 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4936757346 DMZEFC 0.0000000000 + Dipole moment 1.7286364513 Debye(s) + DMX -0.8701245782 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.4936757344 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7286364515 DEBYE(S) + Total dipole 1.7286364513 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -151983,8 +152863,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -151998,7 +152878,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 86.1s + Forming initial guess at 167.9s Loading old vectors from job with title : @@ -152006,7 +152886,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 86.1s + Starting SCF solution at 167.9s @@ -152021,55 +152901,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8372851415 1.22D-01 4.71D-02 80.8 - 2 -75.8382457156 1.02D-02 5.85D-03 80.8 - 3 -75.8382695041 1.01D-04 5.24D-05 80.9 - 4 -75.8382695047 1.84D-08 5.93D-09 80.9 + 1 -75.8372851415 1.22D-01 4.71D-02 164.6 + 2 -75.8382457155 1.02D-02 5.85D-03 164.7 + 3 -75.8382695040 1.01D-04 5.24D-05 164.7 + 4 -75.8382695046 1.84D-08 5.93D-09 164.9 Final RHF results ------------------ - Total SCF energy = -75.838269504674 - One-electron energy = -123.314841005998 - Two-electron energy = 38.111646274980 - Nuclear repulsion energy = 9.364925226344 + Total SCF energy = -75.838269504614 + One-electron energy = -123.314841007956 + Two-electron energy = 38.111646275835 + Nuclear repulsion energy = 9.364925227507 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5188 - 2 -1.3425 - 3 -0.7325 - 4 -0.4790 - 5 -0.4730 - 6 0.1307 - 7 0.3156 - 8 0.8645 - 9 1.1788 - 10 1.1884 - 11 1.3183 - 12 1.4583 - 13 1.5749 - 14 2.0179 - 15 2.1184 + 1 -20.5188 + 2 -1.3425 + 3 -0.7325 + 4 -0.4790 + 5 -0.4730 + 6 0.1307 + 7 0.3156 + 8 0.8645 + 9 1.1788 + 10 1.1884 + 11 1.3183 + 12 1.4583 + 13 1.5749 + 14 2.0179 + 15 2.1184 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.342485D+00 - MO Center= 2.1D-01, -8.4D-14, 1.7D-02, r^2= 4.6D-01 + MO Center= 2.1D-01, 3.5D-15, 1.7D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472324 1 O s 6 0.404607 1 O s 18 0.217387 3 H s 1 -0.211750 1 O s Vector 3 Occ=2.000000D+00 E=-7.325306D-01 - MO Center= -2.3D-01, 2.2D-14, -1.8D-02, r^2= 7.7D-01 + MO Center= -2.3D-01, 4.8D-15, -1.8D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.492705 1 O px 7 0.272330 1 O px @@ -152077,29 +152957,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.203098 2 H s Vector 4 Occ=2.000000D+00 E=-4.789914D-01 - MO Center= -3.7D-02, -1.6D-14, 1.1D-01, r^2= 7.1D-01 + MO Center= -3.7D-02, -1.1D-12, 1.1D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.597568 1 O pz 9 0.482833 1 O pz 6 0.177212 1 O s Vector 5 Occ=2.000000D+00 E=-4.729538D-01 - MO Center= 3.6D-02, 3.5D-13, 7.3D-02, r^2= 6.1D-01 + MO Center= 3.6D-02, 1.3D-12, 7.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635898 1 O py 8 0.515739 1 O py Vector 6 Occ=0.000000D+00 E= 1.307474D-01 - MO Center= -1.0D+00, 3.0D-15, -3.4D-01, r^2= 1.7D+00 + MO Center= -1.0D+00, -8.0D-15, -3.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.126215 2 H s 6 -0.966052 1 O s 7 0.334494 1 O px 19 0.310656 3 H s - 9 0.266718 1 O pz 16 0.205752 2 H s - 3 0.205597 1 O px 5 0.166456 1 O pz + 9 0.266718 1 O pz 3 0.205597 1 O px + 16 0.205752 2 H s 5 0.166456 1 O pz Vector 7 Occ=0.000000D+00 E= 3.156245D-01 - MO Center= 1.1D+00, -7.9D-14, -1.8D-01, r^2= 2.1D+00 + MO Center= 1.1D+00, -1.2D-13, -1.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.113435 3 H s 6 -1.357310 1 O s @@ -152107,7 +152987,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.213227 1 O px Vector 8 Occ=0.000000D+00 E= 8.644721D-01 - MO Center= -1.0D+00, -1.3D-13, -3.9D-01, r^2= 1.3D+00 + MO Center= -1.0D+00, -2.9D-14, -3.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.201441 2 H s 16 -1.095949 2 H s @@ -152115,7 +152995,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.179002 3 H s 3 -0.175058 1 O px Vector 9 Occ=0.000000D+00 E= 1.178751D+00 - MO Center= -9.1D-02, -3.5D-13, 3.4D-01, r^2= 1.1D+00 + MO Center= -9.1D-02, -2.3D-12, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.967887 1 O pz 5 -0.893765 1 O pz @@ -152124,13 +153004,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.157036 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.188426D+00 - MO Center= 2.1D-02, -1.6D-13, 8.2D-02, r^2= 1.1D+00 + MO Center= 2.1D-02, 2.5D-12, 8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034344 1 O py 4 -0.964886 1 O py Vector 11 Occ=0.000000D+00 E= 1.318348D+00 - MO Center= -1.2D-01, 4.8D-13, -1.7D-01, r^2= 1.4D+00 + MO Center= -1.2D-01, -3.3D-13, -1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.337292 1 O s 2 -1.304943 1 O s @@ -152140,7 +153020,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.360843 1 O dzz 13 -0.358979 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.458287D+00 - MO Center= 5.8D-02, -2.1D-14, 3.1D-01, r^2= 1.3D+00 + MO Center= 5.8D-02, -2.0D-14, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.905061 1 O px 6 1.115824 1 O s @@ -152150,23 +153030,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.251071 2 H s 9 0.206876 1 O pz Vector 13 Occ=0.000000D+00 E= 1.574875D+00 - MO Center= 6.1D-01, 6.7D-15, -4.7D-02, r^2= 9.0D-01 + MO Center= 6.1D-01, 3.8D-14, -4.7D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.243944 1 O s 19 -1.411281 3 H s 2 -1.104875 1 O s 3 -0.740652 1 O px 18 0.711697 3 H s 7 0.638458 1 O px - 15 -0.401436 1 O dzz 13 -0.400437 1 O dyy + 13 -0.400437 1 O dyy 15 -0.401436 1 O dzz 12 -0.287050 1 O dxz 16 -0.179743 2 H s Vector 14 Occ=0.000000D+00 E= 2.017924D+00 - MO Center= 1.6D-02, 4.8D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= 1.6D-02, -5.9D-15, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.730852 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.118442D+00 - MO Center= 1.8D-02, 1.3D-14, 9.8D-02, r^2= 6.2D-01 + MO Center= 1.8D-02, -8.3D-14, 9.8D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.905352 1 O dzz 13 -0.783439 1 O dyy @@ -152179,9 +153059,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.687195445914 0.000000000000 -1.407062235175 - 0.000000000000 7.468047706730 0.000000000000 - -1.407062235175 0.000000000000 6.780852260815 + 0.687195445549 0.000000000000 -1.407062234837 + 0.000000000000 7.468047704968 0.000000000000 + -1.407062234837 0.000000000000 6.780852259420 Mulliken analysis of the total density -------------------------------------- @@ -152197,17 +153077,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.379596 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.527313 0.000000 0.474656 2 2 0 0 -1.338317 0.000000 6.711470 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.674269 0.000000 1.339374 2 0 2 0 -5.407220 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.136451 0.000000 0.652116 NWChem Property Module @@ -152223,18 +153103,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.6497326375 A.U. - DMX -0.3795960713 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5273133062 DMZEFC 0.0000000000 + DMX -0.3795960714 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5273133061 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6497326375 A.U. - Dipole moment 1.6514681193 Debye(s) - DMX -0.9648442663 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3403068644 DMZEFC 0.0000000000 + Dipole moment 1.6514681191 Debye(s) + DMX -0.9648442664 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.3403068642 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6514681193 DEBYE(S) + Total dipole 1.6514681191 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -152252,8 +153132,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -152267,7 +153147,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 86.3s + Forming initial guess at 168.2s Loading old vectors from job with title : @@ -152275,7 +153155,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 86.3s + Starting SCF solution at 168.2s @@ -152290,42 +153170,42 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8442582047 1.23D-01 4.45D-02 81.0 - 2 -75.8452855493 1.12D-02 7.28D-03 81.0 - 3 -75.8453222889 1.40D-04 7.07D-05 81.0 - 4 -75.8453222900 3.67D-08 1.56D-08 81.1 + 1 -75.8442582046 1.23D-01 4.45D-02 164.9 + 2 -75.8452855492 1.12D-02 7.28D-03 165.0 + 3 -75.8453222889 1.40D-04 7.07D-05 165.1 + 4 -75.8453222899 3.67D-08 1.56D-08 165.2 Final RHF results ------------------ - Total SCF energy = -75.845322289988 - One-electron energy = -123.007287511166 - Two-electron energy = 38.010292604488 - Nuclear repulsion energy = 9.151672616691 + Total SCF energy = -75.845322289939 + One-electron energy = -123.007287513422 + Two-electron energy = 38.010292605456 + Nuclear repulsion energy = 9.151672618028 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5136 - 2 -1.3239 - 3 -0.7221 - 4 -0.4682 - 5 -0.4655 - 6 0.1200 - 7 0.3158 - 8 0.8511 - 9 1.1889 - 10 1.1935 - 11 1.3038 - 12 1.5076 - 13 1.5461 - 14 2.0232 - 15 2.1279 + 1 -20.5136 + 2 -1.3239 + 3 -0.7221 + 4 -0.4682 + 5 -0.4655 + 6 0.1200 + 7 0.3158 + 8 0.8511 + 9 1.1889 + 10 1.1935 + 11 1.3038 + 12 1.5076 + 13 1.5461 + 14 2.0232 + 15 2.1279 ROHF Final Molecular Orbital Analysis ------------------------------------- @@ -152346,20 +153226,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.204844 2 H s Vector 4 Occ=2.000000D+00 E=-4.681944D-01 - MO Center= -2.3D-02, -2.2D-13, 1.0D-01, r^2= 7.0D-01 + MO Center= -2.3D-02, -2.9D-12, 1.0D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.603982 1 O pz 9 0.494190 1 O pz 6 0.154047 1 O s Vector 5 Occ=2.000000D+00 E=-4.654805D-01 - MO Center= 3.5D-02, 6.6D-13, 7.0D-02, r^2= 6.1D-01 + MO Center= 3.5D-02, 3.6D-12, 7.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633605 1 O py 8 0.518275 1 O py Vector 6 Occ=0.000000D+00 E= 1.200315D-01 - MO Center= -1.0D+00, 6.8D-16, -3.0D-01, r^2= 1.7D+00 + MO Center= -1.0D+00, 6.9D-15, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.102572 2 H s 6 -0.956173 1 O s @@ -152368,7 +153248,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.200045 1 O px 5 0.151257 1 O pz Vector 7 Occ=0.000000D+00 E= 3.157849D-01 - MO Center= 1.1D+00, -8.5D-14, -1.1D-01, r^2= 2.1D+00 + MO Center= 1.1D+00, -1.9D-13, -1.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.066917 3 H s 6 -1.302651 1 O s @@ -152376,7 +153256,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.217982 1 O px Vector 8 Occ=0.000000D+00 E= 8.511004D-01 - MO Center= -1.0D+00, -1.9D-13, -3.4D-01, r^2= 1.3D+00 + MO Center= -1.0D+00, -2.6D-13, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.203128 2 H s 16 -1.083762 2 H s @@ -152384,7 +153264,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.164686 1 O px Vector 9 Occ=0.000000D+00 E= 1.188870D+00 - MO Center= -5.7D-02, -7.9D-13, 3.0D-01, r^2= 1.1D+00 + MO Center= -5.7D-02, -6.0D-12, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.977080 1 O pz 5 -0.918195 1 O pz @@ -152392,13 +153272,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.306245 1 O s 18 0.183050 3 H s Vector 10 Occ=0.000000D+00 E= 1.193545D+00 - MO Center= 2.2D-02, -4.7D-14, 7.7D-02, r^2= 1.1D+00 + MO Center= 2.2D-02, 5.2D-12, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033103 1 O py 4 -0.966459 1 O py Vector 11 Occ=0.000000D+00 E= 1.303801D+00 - MO Center= -1.4D-01, 8.0D-13, -1.5D-01, r^2= 1.4D+00 + MO Center= -1.4D-01, 5.8D-13, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.224496 1 O s 2 -1.286431 1 O s @@ -152408,7 +153288,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.362686 1 O dzz 9 -0.347340 1 O pz Vector 12 Occ=0.000000D+00 E= 1.507624D+00 - MO Center= -9.7D-03, -3.5D-14, 2.9D-01, r^2= 1.3D+00 + MO Center= -9.7D-03, -7.1D-14, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.900524 1 O px 6 0.931510 1 O s @@ -152418,7 +153298,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.221295 2 H s 9 0.211047 1 O pz Vector 13 Occ=0.000000D+00 E= 1.546100D+00 - MO Center= 6.6D-01, 2.7D-14, -1.6D-02, r^2= 9.3D-01 + MO Center= 6.6D-01, 1.1D-13, -1.6D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.327990 1 O s 19 -1.452127 3 H s @@ -152428,13 +153308,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.180291 1 O dxz 16 -0.166855 2 H s Vector 14 Occ=0.000000D+00 E= 2.023196D+00 - MO Center= 1.6D-02, 5.1D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 1.6D-02, 1.4D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.731574 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.127933D+00 - MO Center= 1.7D-02, 4.9D-15, 8.9D-02, r^2= 6.2D-01 + MO Center= 1.7D-02, -1.8D-13, 8.9D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.880913 1 O dzz 13 -0.793646 1 O dyy @@ -152447,9 +153327,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.537824541880 0.000000000000 -1.377637996211 - 0.000000000000 7.733810760361 0.000000000000 - -1.377637996211 0.000000000000 7.195986218481 + 0.537824541576 0.000000000000 -1.377637995851 + 0.000000000000 7.733810758236 0.000000000000 + -1.377637995851 0.000000000000 7.195986216660 Mulliken analysis of the total density -------------------------------------- @@ -152465,17 +153345,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 -0.417607 0.000000 -0.362914 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.462142 0.000000 0.547680 2 2 0 0 -1.058392 0.000000 7.123381 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.696433 0.000000 1.313545 2 0 2 0 -5.440060 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.230237 0.000000 0.526071 NWChem Property Module @@ -152491,18 +153371,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 X = 0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.6228730804 A.U. - DMX -0.4176065771 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4621424251 DMZEFC 0.0000000000 + DMX -0.4176065772 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4621424250 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6228730804 A.U. - Dipole moment 1.5831974189 Debye(s) - DMX -1.0614580655 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1746577554 DMZEFC 0.0000000000 + Dipole moment 1.5831974187 Debye(s) + DMX -1.0614580656 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1746577551 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5831974189 DEBYE(S) + Total dipole 1.5831974187 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -152520,8 +153400,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -152535,7 +153415,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 86.5s + Forming initial guess at 168.5s Loading old vectors from job with title : @@ -152543,7 +153423,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 86.5s + Starting SCF solution at 168.5s @@ -152558,66 +153438,66 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.4974958429 2.05D+00 1.06D+00 81.1 - 2 -75.7523783008 4.92D-01 2.30D-01 81.1 - 3 -75.7670364360 1.24D-01 4.82D-02 81.1 - 4 -75.7681208957 1.08D-02 5.53D-03 81.2 - 5 -75.7681376716 3.86D-05 1.73D-05 81.2 - 6 -75.7681376718 2.27D-08 7.51D-09 81.2 + 1 -75.4974958431 2.05D+00 1.06D+00 165.2 + 2 -75.7523783011 4.92D-01 2.30D-01 165.3 + 3 -75.7670364363 1.24D-01 4.82D-02 165.3 + 4 -75.7681208960 1.08D-02 5.53D-03 165.3 + 5 -75.7681376719 3.86D-05 1.73D-05 165.4 + 6 -75.7681376720 2.27D-08 7.51D-09 165.5 Final RHF results ------------------ - Total SCF energy = -75.768137671752 - One-electron energy = -126.109258570290 - Two-electron energy = 39.061475404084 - Nuclear repulsion energy = 11.279645494454 + Total SCF energy = -75.768137671982 + One-electron energy = -126.109258566429 + Two-electron energy = 39.061475402424 + Nuclear repulsion energy = 11.279645492022 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5542 - 2 -1.5621 - 3 -0.7334 - 4 -0.6141 - 5 -0.5294 - 6 0.1966 - 7 0.3539 - 8 1.0520 - 9 1.1450 - 10 1.1559 - 11 1.1863 - 12 1.3622 - 13 1.4781 - 14 1.9668 - 15 2.0529 + 1 -20.5542 + 2 -1.5621 + 3 -0.7334 + 4 -0.6141 + 5 -0.5294 + 6 0.1966 + 7 0.3539 + 8 1.0520 + 9 1.1450 + 10 1.1559 + 11 1.1863 + 12 1.3622 + 13 1.4781 + 14 1.9668 + 15 2.0529 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.562110D+00 - MO Center= 2.9D-09, -8.8D-14, -2.4D-01, r^2= 3.9D-01 + MO Center= 2.9D-09, -1.0D-14, -2.4D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.423477 1 O s 6 0.267641 1 O s - 18 0.218956 3 H s 16 0.218956 2 H s + 16 0.218956 2 H s 18 0.218956 3 H s 5 -0.203958 1 O pz 1 -0.185906 1 O s Vector 3 Occ=2.000000D+00 E=-7.333962D-01 - MO Center= -3.8D-09, -7.8D-14, 2.5D-01, r^2= 5.9D-01 + MO Center= -3.8D-09, -5.3D-14, 2.5D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.554038 1 O s 5 0.462448 1 O pz 2 0.285410 1 O s 9 0.222090 1 O pz - 18 -0.207088 3 H s 16 -0.207088 2 H s + 16 -0.207088 2 H s 18 -0.207088 3 H s Vector 4 Occ=2.000000D+00 E=-6.140667D-01 - MO Center= -9.6D-09, -2.3D-14, -2.5D-02, r^2= 6.5D-01 + MO Center= -9.6D-09, -1.9D-14, -2.5D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.594002 1 O px 7 0.365207 1 O px @@ -152625,28 +153505,28 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.193167 2 H s 18 0.193167 3 H s Vector 5 Occ=2.000000D+00 E=-5.294281D-01 - MO Center= 2.6D-09, 7.9D-13, 9.8D-02, r^2= 5.9D-01 + MO Center= 2.6D-09, 2.2D-13, 9.8D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644177 1 O py 8 0.504915 1 O py Vector 6 Occ=0.000000D+00 E= 1.965906D-01 - MO Center= -2.3D-08, -2.9D-14, -1.0D+00, r^2= 1.9D+00 + MO Center= -2.3D-08, -5.2D-14, -1.0D+00, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.490728 1 O s 19 -1.020715 3 H s - 17 -1.020714 2 H s 9 -0.615117 1 O pz + 6 1.490728 1 O s 17 -1.020714 2 H s + 19 -1.020715 3 H s 9 -0.615117 1 O pz 5 -0.229307 1 O pz Vector 7 Occ=0.000000D+00 E= 3.539401D-01 - MO Center= 1.9D-08, -2.6D-15, -8.2D-01, r^2= 2.4D+00 + MO Center= 1.9D-08, 1.1D-16, -8.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.866829 3 H s 17 -2.866829 2 H s + 17 -2.866829 2 H s 19 2.866829 3 H s 7 -0.764799 1 O px 3 -0.272988 1 O px Vector 8 Occ=0.000000D+00 E= 1.052014D+00 - MO Center= 1.2D-08, -1.7D-13, 5.3D-01, r^2= 1.3D+00 + MO Center= 1.2D-08, -5.9D-14, 5.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.254643 1 O pz 16 0.672623 2 H s @@ -152656,7 +153536,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.181342 1 O dzz Vector 9 Occ=0.000000D+00 E= 1.144987D+00 - MO Center= -5.0D-07, -5.1D-15, 6.7D-02, r^2= 1.2D+00 + MO Center= -5.0D-07, 1.7D-15, 6.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.028575 1 O px 16 0.781056 2 H s @@ -152664,22 +153544,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.376180 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.155891D+00 - MO Center= 2.4D-09, -5.4D-12, 1.3D-01, r^2= 1.1D+00 + MO Center= 2.4D-09, -5.7D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038885 1 O py 4 -0.959273 1 O py Vector 11 Occ=0.000000D+00 E= 1.186332D+00 - MO Center= 4.8D-07, 4.8D-12, 5.7D-02, r^2= 8.8D-01 + MO Center= 4.8D-07, 6.3D-13, 5.7D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.893431 1 O s 5 -0.752092 1 O pz - 2 -0.600639 1 O s 18 -0.584373 3 H s - 16 -0.584372 2 H s 15 -0.451682 1 O dzz + 2 -0.600639 1 O s 16 -0.584372 2 H s + 18 -0.584373 3 H s 15 -0.451682 1 O dzz 9 -0.212757 1 O pz 10 -0.162117 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.362171D+00 - MO Center= -2.1D-07, 2.6D-13, -4.9D-01, r^2= 1.4D+00 + MO Center= -2.1D-07, -7.1D-14, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.596668 1 O s 2 -1.436417 1 O s @@ -152689,22 +153569,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.384681 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.478085D+00 - MO Center= 1.8D-07, -5.0D-15, -2.3D-01, r^2= 1.2D+00 + MO Center= 1.8D-07, 8.8D-16, -2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.859218 3 H s 17 -1.859217 2 H s + 17 -1.859217 2 H s 19 1.859218 3 H s 7 -1.160649 1 O px 3 0.928855 1 O px - 18 -0.560648 3 H s 16 0.560648 2 H s + 16 0.560648 2 H s 18 -0.560648 3 H s 12 0.413462 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.966811D+00 - MO Center= 2.9D-09, -9.9D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 2.9D-09, -1.6D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.728607 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.052946D+00 - MO Center= 2.5D-09, 2.6D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 2.5D-09, -1.2D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.959602 1 O dxx 13 -0.733375 1 O dyy @@ -152713,13 +153593,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.527812707627 0.000000000000 -0.000000154003 - 0.000000000000 4.273698117726 0.000000000000 - -0.000000154003 0.000000000000 0.745885410099 + 3.527812709238 0.000000000000 -0.000000154007 + 0.000000000000 4.273698119591 0.000000000000 + -0.000000154007 0.000000000000 0.745885410354 Mulliken analysis of the total density -------------------------------------- @@ -152735,17 +153615,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.092995 0.000000 -0.282099 2 2 0 0 -4.707767 0.000000 0.740094 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.142110 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.368580 0.000000 3.161189 NWChem Property Module @@ -152758,21 +153638,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0929945736 A.U. + Dipole moment 1.0929945737 A.U. DMX -0.0000000212 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0929945736 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0929945737 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0929945736 A.U. + Total dipole 1.0929945737 A.U. - Dipole moment 2.7781360956 Debye(s) + Dipole moment 2.7781360958 Debye(s) DMX -0.0000000539 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7781360956 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.7781360958 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7781360956 DEBYE(S) + Total dipole 2.7781360958 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -152790,8 +153670,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -152805,7 +153685,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 86.6s + Forming initial guess at 168.8s Loading old vectors from job with title : @@ -152813,7 +153693,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 86.6s + Starting SCF solution at 168.8s @@ -152828,65 +153708,65 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7730481958 2.23D-01 1.12D-01 81.3 - 2 -75.7759550015 8.25D-02 4.27D-02 81.3 - 3 -75.7763560787 2.78D-03 1.31D-03 81.3 - 4 -75.7763569993 7.19D-06 3.86D-06 81.3 - 5 -75.7763569993 3.39D-08 1.63D-08 81.4 + 1 -75.7730481960 2.23D-01 1.12D-01 165.6 + 2 -75.7759550017 8.25D-02 4.27D-02 165.6 + 3 -75.7763560789 2.78D-03 1.31D-03 165.7 + 4 -75.7763569995 7.19D-06 3.86D-06 165.7 + 5 -75.7763569995 3.39D-08 1.63D-08 165.8 Final RHF results ------------------ - Total SCF energy = -75.776356999269 - One-electron energy = -126.675910727259 - Two-electron energy = 39.328147142995 - Nuclear repulsion energy = 11.571406584994 + Total SCF energy = -75.776356999490 + One-electron energy = -126.675910723472 + Two-electron energy = 39.328147141349 + Nuclear repulsion energy = 11.571406582632 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5450 - 2 -1.5694 - 3 -0.7200 - 4 -0.6450 - 5 -0.5305 - 6 0.2042 - 7 0.3574 - 8 1.0754 - 9 1.1079 - 10 1.1569 - 11 1.2945 - 12 1.3840 - 13 1.4900 - 14 1.9670 - 15 2.0350 + 1 -20.5450 + 2 -1.5694 + 3 -0.7200 + 4 -0.6450 + 5 -0.5305 + 6 0.2042 + 7 0.3574 + 8 1.0754 + 9 1.1079 + 10 1.1569 + 11 1.2945 + 12 1.3840 + 13 1.4900 + 14 1.9670 + 15 2.0350 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569422D+00 - MO Center= 5.1D-09, -2.6D-14, -2.3D-01, r^2= 3.9D-01 + MO Center= 5.1D-09, -8.8D-15, -2.3D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.430790 1 O s 6 0.259196 1 O s - 18 0.215617 3 H s 16 0.215617 2 H s + 16 0.215617 2 H s 18 0.215617 3 H s 5 -0.210980 1 O pz 1 -0.189099 1 O s Vector 3 Occ=2.000000D+00 E=-7.199922D-01 - MO Center= -7.0D-09, 1.4D-13, 2.8D-01, r^2= 5.6D-01 + MO Center= -7.0D-09, -6.5D-14, 2.8D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.532577 1 O s 5 0.485792 1 O pz 2 0.273364 1 O s 9 0.246959 1 O pz - 18 -0.188932 3 H s 16 -0.188932 2 H s + 16 -0.188932 2 H s 18 -0.188932 3 H s Vector 4 Occ=2.000000D+00 E=-6.449619D-01 - MO Center= -7.9D-09, -2.2D-14, -4.2D-02, r^2= 6.4D-01 + MO Center= -7.9D-09, -1.8D-14, -4.2D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.587023 1 O px 7 0.345916 1 O px @@ -152894,38 +153774,38 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.177416 2 H s 19 0.177416 3 H s Vector 5 Occ=2.000000D+00 E=-5.304793D-01 - MO Center= 2.6D-09, -3.0D-14, 9.2D-02, r^2= 5.9D-01 + MO Center= 2.6D-09, 2.4D-13, 9.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643898 1 O py 8 0.505140 1 O py Vector 6 Occ=0.000000D+00 E= 2.042390D-01 - MO Center= -2.8D-08, -1.7D-14, -9.9D-01, r^2= 1.9D+00 + MO Center= -2.8D-08, -5.2D-14, -9.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.585861 1 O s 19 -1.063331 3 H s - 17 -1.063331 2 H s 9 -0.591869 1 O pz + 6 1.585861 1 O s 17 -1.063331 2 H s + 19 -1.063331 3 H s 9 -0.591869 1 O pz 5 -0.206914 1 O pz Vector 7 Occ=0.000000D+00 E= 3.573810D-01 - MO Center= 2.2D-08, -9.4D-16, -8.0D-01, r^2= 2.4D+00 + MO Center= 2.2D-08, 5.6D-17, -8.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.711275 3 H s 17 -2.711275 2 H s + 17 -2.711275 2 H s 19 2.711275 3 H s 7 -0.798899 1 O px 3 -0.274004 1 O px Vector 8 Occ=0.000000D+00 E= 1.075376D+00 - MO Center= -2.4D-08, -7.6D-14, 7.2D-01, r^2= 1.1D+00 + MO Center= -2.4D-08, -2.7D-13, 7.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.246777 1 O pz 6 0.828351 1 O s 2 -0.720209 1 O s 5 -0.526525 1 O pz - 18 0.482187 3 H s 16 0.482187 2 H s + 16 0.482187 2 H s 18 0.482187 3 H s 10 -0.296617 1 O dxx 13 -0.288748 1 O dyy 15 -0.279584 1 O dzz Vector 9 Occ=0.000000D+00 E= 1.107938D+00 - MO Center= -6.2D-08, -2.9D-15, 7.3D-02, r^2= 1.2D+00 + MO Center= -6.2D-08, 1.7D-15, 7.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.057961 1 O px 16 0.788008 2 H s @@ -152933,23 +153813,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.311251 1 O px Vector 10 Occ=0.000000D+00 E= 1.156875D+00 - MO Center= 2.2D-09, -1.1D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 2.2D-09, 1.9D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038896 1 O py 4 -0.959331 1 O py Vector 11 Occ=0.000000D+00 E= 1.294471D+00 - MO Center= 8.7D-08, 1.6D-13, -5.7D-02, r^2= 8.5D-01 + MO Center= 8.7D-08, 6.0D-14, -5.7D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.202245 1 O s 9 -0.771213 1 O pz - 18 -0.760945 3 H s 16 -0.760945 2 H s + 16 -0.760945 2 H s 18 -0.760945 3 H s 2 -0.545315 1 O s 5 -0.532941 1 O pz - 15 -0.495930 1 O dzz 19 -0.230727 3 H s - 17 -0.230726 2 H s + 15 -0.495930 1 O dzz 17 -0.230726 2 H s + 19 -0.230727 3 H s Vector 12 Occ=0.000000D+00 E= 1.383956D+00 - MO Center= -2.4D-07, 3.0D-14, -5.4D-01, r^2= 1.3D+00 + MO Center= -2.4D-07, -5.7D-14, -5.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.570826 1 O s 2 -1.472320 1 O s @@ -152959,22 +153839,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.320537 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.489957D+00 - MO Center= 2.1D-07, -1.7D-15, -2.0D-01, r^2= 1.2D+00 + MO Center= 2.1D-07, 8.1D-16, -2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.750011 3 H s 17 -1.750011 2 H s + 17 -1.750011 2 H s 19 1.750011 3 H s 7 -1.215155 1 O px 3 0.963404 1 O px - 18 -0.495273 3 H s 16 0.495273 2 H s + 16 0.495273 2 H s 18 -0.495273 3 H s 12 0.404241 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.967008D+00 - MO Center= 2.6D-09, -1.2D-13, 1.7D-01, r^2= 6.1D-01 + MO Center= 2.6D-09, -1.5D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.728553 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.034995D+00 - MO Center= 2.9D-09, 2.5D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 2.9D-09, -1.0D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.980157 1 O dxx 13 -0.679592 1 O dyy @@ -152983,13 +153863,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.123456399298 0.000000000000 -0.000000147589 - 0.000000000000 4.014477114105 0.000000000000 - -0.000000147589 0.000000000000 0.891020714807 + 3.123456400840 0.000000000000 -0.000000147594 + 0.000000000000 4.014477115787 0.000000000000 + -0.000000147594 0.000000000000 0.891020714948 Mulliken analysis of the total density -------------------------------------- @@ -153005,17 +153885,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.061502 0.000000 -0.209075 2 2 0 0 -4.534390 0.000000 0.884103 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.106750 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.496582 0.000000 2.796180 NWChem Property Module @@ -153028,21 +153908,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0615023055 A.U. + Dipole moment 1.0615023057 A.U. DMX -0.0000000229 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0615023055 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0615023057 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0615023055 A.U. + Total dipole 1.0615023057 A.U. - Dipole moment 2.6980901294 Debye(s) + Dipole moment 2.6980901297 Debye(s) DMX -0.0000000581 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6980901294 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6980901297 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6980901294 DEBYE(S) + Total dipole 2.6980901297 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -153060,8 +153940,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -153075,7 +153955,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 86.8s + Forming initial guess at 169.1s Loading old vectors from job with title : @@ -153083,7 +153963,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 86.8s + Starting SCF solution at 169.1s @@ -153098,128 +153978,128 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7727100518 2.10D-01 1.08D-01 81.4 - 2 -75.7752382359 7.52D-02 3.88D-02 81.4 - 3 -75.7755545277 2.16D-03 9.87D-04 81.4 - 4 -75.7755550194 3.58D-06 2.17D-06 81.5 - 5 -75.7755550194 3.95D-08 1.93D-08 81.5 + 1 -75.7727100520 2.10D-01 1.08D-01 165.9 + 2 -75.7752382362 7.52D-02 3.88D-02 165.9 + 3 -75.7755545280 2.16D-03 9.87D-04 165.9 + 4 -75.7755550196 3.58D-06 2.17D-06 166.0 + 5 -75.7755550196 3.95D-08 1.93D-08 166.1 Final RHF results ------------------ - Total SCF energy = -75.775555019408 - One-electron energy = -127.213738452737 - Two-electron energy = 39.578908470523 - Nuclear repulsion energy = 11.859274962807 + Total SCF energy = -75.775555019624 + One-electron energy = -127.213738449140 + Two-electron energy = 39.578908468947 + Nuclear repulsion energy = 11.859274960569 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5367 - 2 -1.5731 - 3 -0.7068 - 4 -0.6800 - 5 -0.5314 - 6 0.2123 - 7 0.3601 - 8 1.0801 - 9 1.0811 - 10 1.1576 - 11 1.3856 - 12 1.4405 - 13 1.5069 - 14 1.9700 - 15 2.0109 + 1 -20.5367 + 2 -1.5731 + 3 -0.7068 + 4 -0.6800 + 5 -0.5314 + 6 0.2123 + 7 0.3601 + 8 1.0801 + 9 1.0811 + 10 1.1576 + 11 1.3856 + 12 1.4405 + 13 1.5069 + 14 1.9700 + 15 2.0109 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.573095D+00 - MO Center= 7.6D-09, 1.3D-14, -2.2D-01, r^2= 3.8D-01 + MO Center= 7.6D-09, -2.2D-15, -2.2D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.438542 1 O s 6 0.251103 1 O s - 5 -0.214588 1 O pz 18 0.213667 3 H s - 16 0.213667 2 H s 1 -0.192508 1 O s + 5 -0.214588 1 O pz 16 0.213667 2 H s + 18 0.213667 3 H s 1 -0.192508 1 O s Vector 3 Occ=2.000000D+00 E=-7.067856D-01 - MO Center= -2.5D-08, 6.9D-14, 2.9D-01, r^2= 5.5D-01 + MO Center= -2.5D-08, 3.1D-14, 2.9D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.507660 1 O s 5 0.506657 1 O pz + 5 0.506657 1 O pz 6 0.507660 1 O s 9 0.271409 1 O pz 2 0.260863 1 O s - 18 -0.172626 3 H s 16 -0.172626 2 H s + 16 -0.172626 2 H s 18 -0.172626 3 H s Vector 4 Occ=2.000000D+00 E=-6.800401D-01 - MO Center= 7.8D-09, -2.2D-14, -5.4D-02, r^2= 6.2D-01 + MO Center= 7.8D-09, -1.8D-14, -5.4D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.581463 1 O px 7 0.325975 1 O px 16 -0.223557 2 H s 18 0.223557 3 H s Vector 5 Occ=2.000000D+00 E=-5.313649D-01 - MO Center= 2.7D-09, -1.9D-13, 8.7D-02, r^2= 5.9D-01 + MO Center= 2.7D-09, 9.9D-14, 8.7D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644029 1 O py 8 0.505004 1 O py Vector 6 Occ=0.000000D+00 E= 2.123278D-01 - MO Center= -3.3D-08, -3.5D-15, -9.6D-01, r^2= 2.0D+00 + MO Center= -3.3D-08, -7.2D-14, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.677646 1 O s 19 -1.104430 3 H s - 17 -1.104430 2 H s 9 -0.568093 1 O pz + 6 1.677646 1 O s 17 -1.104430 2 H s + 19 -1.104430 3 H s 9 -0.568093 1 O pz 5 -0.186991 1 O pz Vector 7 Occ=0.000000D+00 E= 3.600879D-01 - MO Center= 2.4D-08, 2.6D-16, -7.8D-01, r^2= 2.5D+00 + MO Center= 2.4D-08, -2.4D-16, -7.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.584506 3 H s 17 -2.584505 2 H s + 17 -2.584505 2 H s 19 2.584506 3 H s 7 -0.828458 1 O px 3 -0.272248 1 O px Vector 8 Occ=0.000000D+00 E= 1.080087D+00 - MO Center= -3.4D-06, 1.4D-13, 7.3D-01, r^2= 1.0D+00 + MO Center= -3.4D-06, 3.2D-14, 7.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.248341 1 O pz 6 0.773999 1 O s 2 -0.677500 1 O s 5 -0.624317 1 O pz - 18 0.409932 3 H s 16 0.409923 2 H s + 16 0.409923 2 H s 18 0.409932 3 H s 15 -0.302624 1 O dzz 10 -0.282238 1 O dxx 13 -0.266406 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.081146D+00 - MO Center= 3.3D-06, 5.5D-15, 1.0D-01, r^2= 1.2D+00 + MO Center= 3.3D-06, -3.2D-16, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.131751 1 O px 16 0.785479 2 H s 18 -0.785474 3 H s 12 0.289109 1 O dxz - 3 -0.265427 1 O px 19 -0.161894 3 H s - 17 0.161894 2 H s + 3 -0.265427 1 O px 17 0.161894 2 H s + 19 -0.161894 3 H s Vector 10 Occ=0.000000D+00 E= 1.157553D+00 - MO Center= 2.1D-09, 1.0D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.1D-09, -1.0D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039094 1 O py 4 -0.959123 1 O py Vector 11 Occ=0.000000D+00 E= 1.385563D+00 - MO Center= -4.2D-08, -1.5D-13, -2.5D-01, r^2= 1.5D+00 + MO Center= -4.2D-08, 3.2D-15, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.197474 1 O s 9 -1.458815 1 O pz - 2 -1.410521 1 O s 19 -0.934979 3 H s - 17 -0.934979 2 H s 15 -0.607228 1 O dzz - 18 -0.505559 3 H s 16 -0.505559 2 H s + 2 -1.410521 1 O s 17 -0.934979 2 H s + 19 -0.934979 3 H s 15 -0.607228 1 O dzz + 16 -0.505559 2 H s 18 -0.505559 3 H s 10 -0.359610 1 O dxx 13 -0.282300 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.440496D+00 - MO Center= -2.8D-07, 3.3D-15, -3.3D-01, r^2= 7.8D-01 + MO Center= -2.8D-07, 3.7D-14, -3.3D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.212721 1 O s 2 -0.809725 1 O s @@ -153229,22 +154109,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.276790 1 O dxx 9 -0.262125 1 O pz Vector 13 Occ=0.000000D+00 E= 1.506912D+00 - MO Center= 3.3D-07, 1.2D-15, -1.8D-01, r^2= 1.2D+00 + MO Center= 3.3D-07, 3.6D-16, -1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.659661 3 H s 17 -1.659660 2 H s + 17 -1.659660 2 H s 19 1.659661 3 H s 7 -1.245944 1 O px 3 0.983747 1 O px - 18 -0.452345 3 H s 16 0.452344 2 H s + 16 0.452344 2 H s 18 -0.452345 3 H s 12 0.423008 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.969983D+00 - MO Center= 2.3D-09, -2.2D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= 2.3D-09, -1.3D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.728594 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.010919D+00 - MO Center= 3.3D-09, 1.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 3.3D-09, -6.5D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.996272 1 O dxx 13 -0.606734 1 O dyy @@ -153253,13 +154133,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.743705226414 0.000000000000 -0.000000141311 - 0.000000000000 3.792754971717 0.000000000000 - -0.000000141311 0.000000000000 1.049049745302 + 2.743705227883 0.000000000000 -0.000000141316 + 0.000000000000 3.792754973189 0.000000000000 + -0.000000141316 0.000000000000 1.049049745306 Mulliken analysis of the total density -------------------------------------- @@ -153275,14 +154155,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.019465 0.000000 -0.136051 2 2 0 0 -4.346638 0.000000 1.040905 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.067294 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -153298,21 +154178,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0194652629 A.U. + Dipole moment 1.0194652631 A.U. DMX -0.0000000219 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0194652629 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0194652631 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0194652629 A.U. + Total dipole 1.0194652631 A.U. - Dipole moment 2.5912418172 Debye(s) + Dipole moment 2.5912418176 Debye(s) DMX -0.0000000557 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.5912418172 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.5912418176 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.5912418172 DEBYE(S) + Total dipole 2.5912418176 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -153330,8 +154210,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -153345,7 +154225,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 86.9s + Forming initial guess at 169.4s Loading old vectors from job with title : @@ -153353,7 +154233,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 86.9s + Starting SCF solution at 169.4s @@ -153368,64 +154248,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7655892018 1.94D-01 1.01D-01 81.6 - 2 -75.7677237345 6.70D-02 3.42D-02 81.6 - 3 -75.7679682485 1.70D-03 7.27D-04 81.6 - 4 -75.7679685166 1.72D-06 8.98D-07 81.6 - 5 -75.7679685166 1.15D-08 4.79D-09 81.7 + 1 -75.7655892020 1.94D-01 1.01D-01 166.1 + 2 -75.7677237347 6.70D-02 3.42D-02 166.2 + 3 -75.7679682487 1.70D-03 7.27D-04 166.2 + 4 -75.7679685168 1.72D-06 8.98D-07 166.3 + 5 -75.7679685168 1.15D-08 4.79D-09 166.4 Final RHF results ------------------ - Total SCF energy = -75.767968516612 - One-electron energy = -127.706337418355 - Two-electron energy = 39.807131456195 - Nuclear repulsion energy = 12.131237445548 + Total SCF energy = -75.767968516804 + One-electron energy = -127.706337415887 + Two-electron energy = 39.807131455124 + Nuclear repulsion energy = 12.131237443959 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5294 - 2 -1.5732 - 3 -0.7182 - 4 -0.6932 - 5 -0.5320 - 6 0.2204 - 7 0.3615 - 8 1.0653 - 9 1.0813 - 10 1.1580 - 11 1.4180 - 12 1.5264 - 13 1.5475 - 14 1.9756 - 15 1.9800 + 1 -20.5294 + 2 -1.5732 + 3 -0.7182 + 4 -0.6932 + 5 -0.5320 + 6 0.2204 + 7 0.3615 + 8 1.0653 + 9 1.0813 + 10 1.1580 + 11 1.4180 + 12 1.5264 + 13 1.5475 + 14 1.9756 + 15 1.9800 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.573227D+00 - MO Center= 1.0D-08, -9.1D-15, -2.0D-01, r^2= 3.8D-01 + MO Center= 1.0D-08, 9.4D-15, -2.0D-01, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.446236 1 O s 6 0.244222 1 O s - 5 -0.214498 1 O pz 18 0.212967 3 H s - 16 0.212967 2 H s 1 -0.196062 1 O s + 5 -0.214498 1 O pz 16 0.212967 2 H s + 18 0.212967 3 H s 1 -0.196062 1 O s Vector 3 Occ=2.000000D+00 E=-7.182458D-01 - MO Center= -5.3D-08, -2.1D-14, -6.3D-02, r^2= 6.0D-01 + MO Center= -5.3D-08, -1.7D-14, -6.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.577259 1 O px 7 0.305628 1 O px - 18 0.235355 3 H s 16 -0.235355 2 H s + 16 -0.235355 2 H s 18 0.235355 3 H s Vector 4 Occ=2.000000D+00 E=-6.932062D-01 - MO Center= 3.3D-08, 3.8D-14, 3.0D-01, r^2= 5.3D-01 + MO Center= 3.3D-08, 4.0D-14, 3.0D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.525263 1 O pz 6 0.481457 1 O s @@ -153433,37 +154313,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.159105 2 H s 18 -0.159104 3 H s Vector 5 Occ=2.000000D+00 E=-5.319533D-01 - MO Center= 2.8D-09, -3.8D-14, 8.3D-02, r^2= 5.9D-01 + MO Center= 2.8D-09, -1.6D-14, 8.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644426 1 O py 8 0.504653 1 O py Vector 6 Occ=0.000000D+00 E= 2.204001D-01 - MO Center= -3.2D-08, -2.9D-14, -9.2D-01, r^2= 2.1D+00 + MO Center= -3.2D-08, -5.5D-14, -9.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.764432 1 O s 19 -1.143687 3 H s - 17 -1.143687 2 H s 9 -0.542722 1 O pz + 6 1.764432 1 O s 17 -1.143687 2 H s + 19 -1.143687 3 H s 9 -0.542722 1 O pz 5 -0.169295 1 O pz Vector 7 Occ=0.000000D+00 E= 3.615401D-01 - MO Center= 2.3D-08, -6.2D-17, -7.5D-01, r^2= 2.5D+00 + MO Center= 2.3D-08, -1.6D-16, -7.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.477913 3 H s 17 -2.477913 2 H s + 17 -2.477913 2 H s 19 2.477913 3 H s 7 -0.853937 1 O px 3 -0.268321 1 O px Vector 8 Occ=0.000000D+00 E= 1.065251D+00 - MO Center= -3.6D-07, 1.7D-15, 1.4D-01, r^2= 1.2D+00 + MO Center= -3.6D-07, 5.4D-16, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.238334 1 O px 18 -0.781356 3 H s - 16 0.781356 2 H s 19 -0.287655 3 H s - 17 0.287655 2 H s 12 0.243518 1 O dxz + 7 1.238334 1 O px 16 0.781356 2 H s + 18 -0.781356 3 H s 17 0.287655 2 H s + 19 -0.287655 3 H s 12 0.243518 1 O dxz 3 -0.237497 1 O px Vector 9 Occ=0.000000D+00 E= 1.081308D+00 - MO Center= 3.4D-07, 4.5D-14, 7.0D-01, r^2= 1.0D+00 + MO Center= 3.4D-07, 8.1D-14, 7.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.257564 1 O pz 5 -0.672310 1 O pz @@ -153473,23 +154353,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.245182 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.158001D+00 - MO Center= 1.9D-09, 2.9D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.9D-09, -6.7D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039390 1 O py 4 -0.958763 1 O py Vector 11 Occ=0.000000D+00 E= 1.418048D+00 - MO Center= -1.4D-07, -6.4D-14, -4.1D-01, r^2= 1.6D+00 + MO Center= -1.4D-07, 6.3D-16, -4.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.536565 1 O s 2 -1.636175 1 O s 9 -1.419083 1 O pz 17 -1.130430 2 H s 19 -1.130430 3 H s 15 -0.540965 1 O dzz 10 -0.450044 1 O dxx 13 -0.384205 1 O dyy - 5 0.342189 1 O pz 18 -0.276465 3 H s + 5 0.342189 1 O pz 16 -0.276465 2 H s Vector 12 Occ=0.000000D+00 E= 1.526392D+00 - MO Center= -3.7D-07, 1.9D-15, -1.7D-01, r^2= 1.2D+00 + MO Center= -3.7D-07, 1.1D-15, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.581772 2 H s 19 -1.581772 3 H s @@ -153498,23 +154378,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.421895 3 H s Vector 13 Occ=0.000000D+00 E= 1.547519D+00 - MO Center= 5.0D-07, 2.8D-14, -1.3D-01, r^2= 6.8D-01 + MO Center= 5.0D-07, 3.2D-14, -1.3D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.724002 3 H s 16 0.724001 2 H s + 16 0.724001 2 H s 18 0.724002 3 H s 5 0.638201 1 O pz 13 -0.409705 1 O dyy - 15 0.390671 1 O dzz 2 -0.390210 1 O s - 9 0.234508 1 O pz 19 -0.217949 3 H s - 17 -0.217944 2 H s + 2 -0.390210 1 O s 15 0.390671 1 O dzz + 9 0.234508 1 O pz 17 -0.217944 2 H s + 19 -0.217949 3 H s Vector 14 Occ=0.000000D+00 E= 1.975645D+00 - MO Center= 2.0D-09, -1.8D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 2.0D-09, -3.1D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.728721 1 O dyz Vector 15 Occ=0.000000D+00 E= 1.979967D+00 - MO Center= 4.3D-09, 2.0D-14, 1.1D-01, r^2= 6.2D-01 + MO Center= 4.3D-09, -1.5D-14, 1.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.001298 1 O dxx 13 -0.506420 1 O dyy @@ -153523,13 +154403,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.388559188976 0.000000000000 -0.000000135170 - 0.000000000000 3.608531690560 0.000000000000 - -0.000000135170 0.000000000000 1.219972501585 + 2.388559189783 0.000000000000 -0.000000135175 + 0.000000000000 3.608531691514 0.000000000000 + -0.000000135175 0.000000000000 1.219972501731 Mulliken analysis of the total density -------------------------------------- @@ -153545,14 +154425,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.970996 0.000000 -0.063027 2 2 0 0 -4.153573 0.000000 1.210500 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.027086 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -153568,21 +154448,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9709957285 A.U. + Dipole moment 0.9709957286 A.U. DMX -0.0000000220 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9709957285 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9709957286 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9709957285 A.U. + Total dipole 0.9709957286 A.U. - Dipole moment 2.4680436180 Debye(s) + Dipole moment 2.4680436183 Debye(s) DMX -0.0000000560 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4680436180 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.4680436183 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4680436180 DEBYE(S) + Total dipole 2.4680436183 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -153600,8 +154480,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -153615,7 +154495,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 87.1s + Forming initial guess at 169.7s Loading old vectors from job with title : @@ -153623,7 +154503,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 87.1s + Starting SCF solution at 169.7s @@ -153638,100 +154518,100 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7539715391 1.75D-01 9.12D-02 81.7 - 2 -75.7559251120 7.36D-03 3.06D-03 81.7 - 3 -75.7559288285 1.22D-05 6.05D-06 81.8 - 4 -75.7559288285 2.24D-08 9.37D-09 81.8 + 1 -75.7539715393 1.75D-01 9.12D-02 166.4 + 2 -75.7559251122 7.36D-03 3.06D-03 166.5 + 3 -75.7559288287 1.22D-05 6.05D-06 166.6 + 4 -75.7559288287 2.24D-08 9.37D-09 166.7 Final RHF results ------------------ - Total SCF energy = -75.755928828531 - One-electron energy = -128.136756959031 - Two-electron energy = 40.005938165799 - Nuclear repulsion energy = 12.374889964701 + Total SCF energy = -75.755928828699 + One-electron energy = -128.136756956938 + Two-electron energy = 40.005938164882 + Nuclear repulsion energy = 12.374889963357 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5232 - 2 -1.5700 - 3 -0.7583 - 4 -0.6788 - 5 -0.5322 - 6 0.2281 - 7 0.3615 - 8 1.0601 - 9 1.0828 - 10 1.1583 - 11 1.4424 - 12 1.5467 - 13 1.6399 - 14 1.9444 - 15 1.9837 + 1 -20.5232 + 2 -1.5700 + 3 -0.7583 + 4 -0.6788 + 5 -0.5322 + 6 0.2281 + 7 0.3615 + 8 1.0601 + 9 1.0828 + 10 1.1583 + 11 1.4424 + 12 1.5467 + 13 1.6399 + 14 1.9444 + 15 1.9837 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.569987D+00 - MO Center= 1.3D-08, -8.1D-15, -1.9D-01, r^2= 3.9D-01 + MO Center= 1.3D-08, 9.5D-15, -1.9D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.453406 1 O s 6 0.240179 1 O s - 18 0.212896 3 H s 16 0.212896 2 H s + 16 0.212896 2 H s 18 0.212896 3 H s 5 -0.210648 1 O pz 1 -0.199692 1 O s Vector 3 Occ=2.000000D+00 E=-7.582713D-01 - MO Center= -3.4D-08, -2.1D-14, -6.8D-02, r^2= 5.8D-01 + MO Center= -3.4D-08, -1.7D-14, -6.8D-02, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.574217 1 O px 7 0.285037 1 O px - 18 0.245107 3 H s 16 -0.245107 2 H s + 16 -0.245107 2 H s 18 0.245107 3 H s Vector 4 Occ=2.000000D+00 E=-6.788205D-01 - MO Center= 1.2D-08, 3.7D-14, 3.1D-01, r^2= 5.2D-01 + MO Center= 1.2D-08, 4.0D-14, 3.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.541823 1 O pz 6 0.455419 1 O s 9 0.314966 1 O pz 2 0.233746 1 O s Vector 5 Occ=2.000000D+00 E=-5.321720D-01 - MO Center= 2.9D-09, -3.8D-14, 7.9D-02, r^2= 5.9D-01 + MO Center= 2.9D-09, -1.6D-14, 7.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644947 1 O py 8 0.504228 1 O py Vector 6 Occ=0.000000D+00 E= 2.281167D-01 - MO Center= -3.1D-08, -2.9D-14, -8.7D-01, r^2= 2.2D+00 + MO Center= -3.1D-08, -5.4D-14, -8.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.844361 1 O s 19 -1.180516 3 H s - 17 -1.180516 2 H s 9 -0.515084 1 O pz + 6 1.844361 1 O s 17 -1.180516 2 H s + 19 -1.180516 3 H s 9 -0.515084 1 O pz 5 -0.153606 1 O pz Vector 7 Occ=0.000000D+00 E= 3.614732D-01 - MO Center= 2.1D-08, -5.5D-17, -7.2D-01, r^2= 2.6D+00 + MO Center= 2.1D-08, -1.3D-16, -7.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.385698 3 H s 17 -2.385698 2 H s + 17 -2.385698 2 H s 19 2.385698 3 H s 7 -0.876530 1 O px 3 -0.262985 1 O px Vector 8 Occ=0.000000D+00 E= 1.060123D+00 - MO Center= -3.0D-07, 1.9D-15, 1.8D-01, r^2= 1.2D+00 + MO Center= -3.0D-07, 6.5D-16, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.369756 1 O px 18 -0.778326 3 H s - 16 0.778326 2 H s 19 -0.431152 3 H s - 17 0.431152 2 H s 3 -0.223473 1 O px + 7 1.369756 1 O px 16 0.778326 2 H s + 18 -0.778326 3 H s 17 0.431152 2 H s + 19 -0.431152 3 H s 3 -0.223473 1 O px 12 0.201574 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.082773D+00 - MO Center= 2.9D-07, 3.9D-14, 6.6D-01, r^2= 1.1D+00 + MO Center= 2.9D-07, 7.6D-14, 6.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.261482 1 O pz 5 -0.702335 1 O pz @@ -153741,48 +154621,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.227401 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.158291D+00 - MO Center= 1.7D-09, 2.7D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.7D-09, -6.5D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039705 1 O py 4 -0.958358 1 O py Vector 11 Occ=0.000000D+00 E= 1.442398D+00 - MO Center= -1.5D-07, -5.9D-14, -4.3D-01, r^2= 1.6D+00 + MO Center= -1.5D-07, -1.5D-15, -4.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.682644 1 O s 2 -1.695153 1 O s 9 -1.340887 1 O pz 17 -1.196763 2 H s 19 -1.196763 3 H s 15 -0.521639 1 O dzz 10 -0.488466 1 O dxx 13 -0.398275 1 O dyy - 5 0.345157 1 O pz 18 -0.230236 3 H s + 5 0.345157 1 O pz 16 -0.230235 2 H s Vector 12 Occ=0.000000D+00 E= 1.546715D+00 - MO Center= 1.7D-08, 2.1D-15, -1.6D-01, r^2= 1.1D+00 + MO Center= 1.7D-08, 1.4D-15, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.510901 3 H s 17 -1.510901 2 H s + 17 -1.510901 2 H s 19 1.510901 3 H s 7 -1.266745 1 O px 3 1.000242 1 O px 12 0.515365 1 O dxz 16 0.398531 2 H s 18 -0.398530 3 H s Vector 13 Occ=0.000000D+00 E= 1.639947D+00 - MO Center= 1.1D-07, 3.2D-14, -8.5D-02, r^2= 6.7D-01 + MO Center= 1.1D-07, 3.6D-14, -8.5D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.720214 3 H s 16 0.720214 2 H s + 16 0.720214 2 H s 18 0.720214 3 H s 5 0.569445 1 O pz 13 -0.510835 1 O dyy 15 0.423364 1 O dzz 2 -0.351033 1 O s 9 0.290657 1 O pz 6 -0.275043 1 O s Vector 14 Occ=0.000000D+00 E= 1.944397D+00 - MO Center= 5.6D-09, -3.5D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 5.6D-09, 1.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.983465 1 O dxx 15 -0.627567 1 O dzz 13 -0.358816 1 O dyy Vector 15 Occ=0.000000D+00 E= 1.983679D+00 - MO Center= 1.3D-09, 4.6D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.3D-09, -1.8D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.728921 1 O dyz @@ -153790,13 +154670,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.058018286982 0.000000000000 -0.000000129166 - 0.000000000000 3.461807270636 0.000000000000 - -0.000000129166 0.000000000000 1.403788983654 + 2.058018287752 0.000000000000 -0.000000129170 + 0.000000000000 3.461807271391 0.000000000000 + -0.000000129170 0.000000000000 1.403788983639 Mulliken analysis of the total density -------------------------------------- @@ -153814,12 +154694,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.919281 0.000000 0.009997 2 2 0 0 -3.962575 0.000000 1.392890 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.989115 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -153835,21 +154715,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9192808997 A.U. + Dipole moment 0.9192808998 A.U. DMX -0.0000000220 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9192808997 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9192808998 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9192808997 A.U. + Total dipole 0.9192808998 A.U. - Dipole moment 2.3365966410 Debye(s) + Dipole moment 2.3365966413 Debye(s) DMX -0.0000000559 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3365966410 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3365966413 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3365966410 DEBYE(S) + Total dipole 2.3365966413 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -153867,8 +154747,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -153882,7 +154762,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 87.2s + Forming initial guess at 170.0s Loading old vectors from job with title : @@ -153890,7 +154770,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 87.2s + Starting SCF solution at 170.0s @@ -153905,99 +154785,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7404375697 1.59D-01 8.05D-02 81.8 - 2 -75.7420550748 6.58D-03 3.42D-03 81.9 - 3 -75.7420580870 9.57D-06 5.54D-06 81.9 - 4 -75.7420580870 1.54D-08 6.39D-09 81.9 + 1 -75.7404375698 1.59D-01 8.05D-02 166.7 + 2 -75.7420550749 6.58D-03 3.42D-03 166.8 + 3 -75.7420580871 9.57D-06 5.54D-06 166.9 + 4 -75.7420580871 1.54D-08 6.39D-09 167.0 Final RHF results ------------------ - Total SCF energy = -75.742058086980 - One-electron energy = -128.488704733490 - Two-electron energy = 40.168752229450 - Nuclear repulsion energy = 12.577894417060 + Total SCF energy = -75.742058087109 + One-electron energy = -128.488704731912 + Two-electron energy = 40.168752228752 + Nuclear repulsion energy = 12.577894416051 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5180 - 2 -1.5636 - 3 -0.7986 - 4 -0.6634 - 5 -0.5320 - 6 0.2353 - 7 0.3599 - 8 1.0656 - 9 1.0855 - 10 1.1585 - 11 1.4620 - 12 1.5667 - 13 1.6970 - 14 1.9163 - 15 1.9936 + 1 -20.5180 + 2 -1.5636 + 3 -0.7986 + 4 -0.6634 + 5 -0.5320 + 6 0.2353 + 7 0.3599 + 8 1.0656 + 9 1.0855 + 10 1.1585 + 11 1.4620 + 12 1.5667 + 13 1.6970 + 14 1.9163 + 15 1.9936 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.563619D+00 - MO Center= 1.6D-08, -7.0D-15, -1.7D-01, r^2= 3.9D-01 + MO Center= 1.6D-08, 9.5D-15, -1.7D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.459734 1 O s 6 0.240704 1 O s - 18 0.212657 3 H s 16 0.212657 2 H s + 16 0.212657 2 H s 18 0.212657 3 H s 1 -0.203312 1 O s 5 -0.203166 1 O pz Vector 3 Occ=2.000000D+00 E=-7.985874D-01 - MO Center= -3.2D-08, -2.0D-14, -7.0D-02, r^2= 5.6D-01 + MO Center= -3.2D-08, -1.6D-14, -7.0D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.572048 1 O px 7 0.264303 1 O px - 18 0.253251 3 H s 16 -0.253251 2 H s + 16 -0.253251 2 H s 18 0.253251 3 H s Vector 4 Occ=2.000000D+00 E=-6.633847D-01 - MO Center= 7.0D-09, 3.5D-14, 3.1D-01, r^2= 5.2D-01 + MO Center= 7.0D-09, 3.9D-14, 3.1D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.556562 1 O pz 6 0.429798 1 O s 9 0.333982 1 O pz 2 0.219106 1 O s Vector 5 Occ=2.000000D+00 E=-5.319922D-01 - MO Center= 3.1D-09, -3.8D-14, 7.6D-02, r^2= 5.9D-01 + MO Center= 3.1D-09, -1.7D-14, 7.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645464 1 O py 8 0.503857 1 O py Vector 6 Occ=0.000000D+00 E= 2.352757D-01 - MO Center= -3.1D-08, -2.8D-14, -8.2D-01, r^2= 2.3D+00 + MO Center= -3.1D-08, -5.2D-14, -8.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.915608 1 O s 19 -1.214204 3 H s - 17 -1.214204 2 H s 9 -0.484982 1 O pz + 6 1.915608 1 O s 17 -1.214204 2 H s + 19 -1.214204 3 H s 9 -0.484982 1 O pz Vector 7 Occ=0.000000D+00 E= 3.598801D-01 - MO Center= 2.0D-08, -4.3D-17, -6.9D-01, r^2= 2.7D+00 + MO Center= 2.0D-08, -9.7D-17, -6.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.304302 3 H s 17 -2.304302 2 H s + 17 -2.304302 2 H s 19 2.304302 3 H s 7 -0.897824 1 O px 3 -0.257014 1 O px Vector 8 Occ=0.000000D+00 E= 1.065557D+00 - MO Center= -3.6D-07, 2.2D-15, 2.2D-01, r^2= 1.2D+00 + MO Center= -3.6D-07, 7.6D-16, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.519583 1 O px 18 -0.776032 3 H s - 16 0.776031 2 H s 19 -0.582214 3 H s - 17 0.582213 2 H s 3 -0.221804 1 O px + 7 1.519583 1 O px 16 0.776031 2 H s + 18 -0.776032 3 H s 17 0.582213 2 H s + 19 -0.582214 3 H s 3 -0.221804 1 O px 12 0.167612 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.085510D+00 - MO Center= 3.5D-07, 3.2D-14, 6.1D-01, r^2= 1.1D+00 + MO Center= 3.5D-07, 6.9D-14, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.258871 1 O pz 5 -0.724814 1 O pz @@ -154007,48 +154887,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.211942 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.158487D+00 - MO Center= 1.5D-09, 3.0D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.5D-09, -5.8D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039972 1 O py 4 -0.958004 1 O py Vector 11 Occ=0.000000D+00 E= 1.462020D+00 - MO Center= -1.2D-07, -5.7D-14, -4.2D-01, r^2= 1.7D+00 + MO Center= -1.2D-07, -3.5D-15, -4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.819902 1 O s 2 -1.725950 1 O s 9 -1.264601 1 O pz 17 -1.241048 2 H s 19 -1.241048 3 H s 10 -0.532334 1 O dxx 15 -0.507533 1 O dzz 13 -0.392374 1 O dyy - 5 0.307206 1 O pz 18 -0.232077 3 H s + 5 0.307206 1 O pz 16 -0.232077 2 H s Vector 12 Occ=0.000000D+00 E= 1.566652D+00 - MO Center= 1.7D-09, 2.4D-15, -1.6D-01, r^2= 1.1D+00 + MO Center= 1.7D-09, 1.3D-15, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.442956 3 H s 17 -1.442956 2 H s + 17 -1.442956 2 H s 19 1.442956 3 H s 7 -1.261211 1 O px 3 0.999204 1 O px 12 0.578418 1 O dxz 16 0.380097 2 H s 18 -0.380096 3 H s Vector 13 Occ=0.000000D+00 E= 1.697028D+00 - MO Center= 1.0D-07, 3.4D-14, -9.5D-02, r^2= 6.6D-01 + MO Center= 1.0D-07, 3.9D-14, -9.5D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.719144 3 H s 16 0.719144 2 H s + 16 0.719144 2 H s 18 0.719144 3 H s 13 -0.617200 1 O dyy 5 0.539204 1 O pz 2 -0.409629 1 O s 15 0.294537 1 O dzz 9 0.247406 1 O pz 6 -0.183290 1 O s - 19 -0.163176 3 H s 17 -0.163175 2 H s + 17 -0.163175 2 H s 19 -0.163176 3 H s Vector 14 Occ=0.000000D+00 E= 1.916262D+00 - MO Center= 4.9D-09, -2.3D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 4.9D-09, 8.3D-16, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.908823 1 O dxx 15 -0.811559 1 O dzz Vector 15 Occ=0.000000D+00 E= 1.993593D+00 - MO Center= -1.9D-09, 4.2D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.9D-09, -1.7D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729185 1 O dyz @@ -154056,13 +154936,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.752082520434 0.000000000000 -0.000000123297 - 0.000000000000 3.352581711945 0.000000000000 - -0.000000123297 0.000000000000 1.600499191511 + 1.752082521164 0.000000000000 -0.000000123302 + 0.000000000000 3.352581712474 0.000000000000 + -0.000000123302 0.000000000000 1.600499191310 Mulliken analysis of the total density -------------------------------------- @@ -154080,12 +154960,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.866356 0.000000 0.083021 2 2 0 0 -3.778525 0.000000 1.588073 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.955811 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -154101,21 +154981,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8663557542 A.U. + Dipole moment 0.8663557544 A.U. DMX -0.0000000226 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8663557542 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8663557544 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8663557542 A.U. + Total dipole 0.8663557544 A.U. - Dipole moment 2.2020733228 Debye(s) + Dipole moment 2.2020733231 Debye(s) DMX -0.0000000573 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2020733228 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2020733231 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2020733228 DEBYE(S) + Total dipole 2.2020733231 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -154133,8 +155013,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -154148,7 +155028,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 87.4s + Forming initial guess at 170.3s Loading old vectors from job with title : @@ -154156,7 +155036,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 87.4s + Starting SCF solution at 170.3s @@ -154171,98 +155051,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7278153872 1.48D-01 7.34D-02 82.0 - 2 -75.7292072943 6.65D-03 3.86D-03 82.0 - 3 -75.7292104061 9.54D-06 4.08D-06 82.0 - 4 -75.7292104061 8.53D-08 3.39D-08 82.1 + 1 -75.7278153872 1.48D-01 7.34D-02 167.0 + 2 -75.7292072944 6.65D-03 3.86D-03 167.1 + 3 -75.7292104062 9.54D-06 4.08D-06 167.1 + 4 -75.7292104062 8.53D-08 3.39D-08 167.2 Final RHF results ------------------ - Total SCF energy = -75.729210406094 - One-electron energy = -128.747912486114 - Two-electron energy = 40.289921212028 - Nuclear repulsion energy = 12.728780867991 + Total SCF energy = -75.729210406167 + One-electron energy = -128.747912485189 + Two-electron energy = 40.289921211611 + Nuclear repulsion energy = 12.728780867411 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5138 - 2 -1.5544 - 3 -0.8375 - 4 -0.6469 - 5 -0.5314 - 6 0.2418 - 7 0.3570 - 8 1.0815 - 9 1.0896 - 10 1.1587 - 11 1.4735 - 12 1.5854 - 13 1.6986 - 14 1.9191 - 15 1.9898 + 1 -20.5138 + 2 -1.5544 + 3 -0.8375 + 4 -0.6469 + 5 -0.5314 + 6 0.2418 + 7 0.3570 + 8 1.0815 + 9 1.0896 + 10 1.1587 + 11 1.4735 + 12 1.5854 + 13 1.6986 + 14 1.9191 + 15 1.9898 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.554444D+00 - MO Center= 1.9D-08, -5.8D-15, -1.5D-01, r^2= 4.0D-01 + MO Center= 1.9D-08, 9.5D-15, -1.5D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465110 1 O s 6 0.246869 1 O s - 18 0.211572 3 H s 16 0.211572 2 H s + 16 0.211572 2 H s 18 0.211572 3 H s 1 -0.206807 1 O s 5 -0.192315 1 O pz Vector 3 Occ=2.000000D+00 E=-8.374977D-01 - MO Center= -3.2D-08, -2.0D-14, -6.9D-02, r^2= 5.5D-01 + MO Center= -3.2D-08, -1.6D-14, -6.9D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.570393 1 O px 18 0.260351 3 H s - 16 -0.260351 2 H s 7 0.243474 1 O px + 3 0.570393 1 O px 16 -0.260351 2 H s + 18 0.260351 3 H s 7 0.243474 1 O px Vector 4 Occ=2.000000D+00 E=-6.468577D-01 - MO Center= 4.7D-09, 3.3D-14, 3.0D-01, r^2= 5.2D-01 + MO Center= 4.7D-09, 3.9D-14, 3.0D-01, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.569717 1 O pz 6 0.403934 1 O s 9 0.352203 1 O pz 2 0.203834 1 O s Vector 5 Occ=2.000000D+00 E=-5.314068D-01 - MO Center= 3.1D-09, -3.9D-14, 7.3D-02, r^2= 5.9D-01 + MO Center= 3.1D-09, -1.9D-14, 7.3D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645865 1 O py 8 0.503646 1 O py Vector 6 Occ=0.000000D+00 E= 2.417837D-01 - MO Center= -3.2D-08, -2.7D-14, -7.5D-01, r^2= 2.4D+00 + MO Center= -3.2D-08, -5.1D-14, -7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.976464 1 O s 19 -1.243981 3 H s - 17 -1.243981 2 H s 9 -0.452550 1 O pz + 6 1.976464 1 O s 17 -1.243981 2 H s + 19 -1.243981 3 H s 9 -0.452550 1 O pz Vector 7 Occ=0.000000D+00 E= 3.569652D-01 - MO Center= 2.0D-08, -3.3D-17, -6.5D-01, r^2= 2.8D+00 + MO Center= 2.0D-08, -6.9D-17, -6.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.231606 3 H s 17 -2.231606 2 H s + 17 -2.231606 2 H s 19 2.231606 3 H s 7 -0.919194 1 O px 3 -0.251058 1 O px Vector 8 Occ=0.000000D+00 E= 1.081496D+00 - MO Center= -8.6D-07, 2.6D-15, 2.6D-01, r^2= 1.2D+00 + MO Center= -8.6D-07, 1.1D-15, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.681268 1 O px 18 -0.772085 3 H s - 16 0.772085 2 H s 19 -0.733792 3 H s - 17 0.733792 2 H s 3 -0.232448 1 O px + 7 1.681268 1 O px 16 0.772085 2 H s + 18 -0.772085 3 H s 17 0.733792 2 H s + 19 -0.733792 3 H s 3 -0.232448 1 O px Vector 9 Occ=0.000000D+00 E= 1.089593D+00 - MO Center= 8.5D-07, 2.5D-14, 5.5D-01, r^2= 1.1D+00 + MO Center= 8.5D-07, 6.0D-14, 5.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.251939 1 O pz 5 -0.743867 1 O pz @@ -154272,49 +155152,49 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.197295 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.158653D+00 - MO Center= 1.4D-09, 3.6D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.4D-09, -4.6D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040140 1 O py 4 -0.957777 1 O py Vector 11 Occ=0.000000D+00 E= 1.473506D+00 - MO Center= -7.0D-08, -5.7D-14, -3.8D-01, r^2= 1.7D+00 + MO Center= -7.0D-08, -4.6D-15, -3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.919556 1 O s 2 -1.718329 1 O s 17 -1.258000 2 H s 19 -1.258000 3 H s 9 -1.177951 1 O pz 10 -0.592553 1 O dxx 15 -0.481057 1 O dzz 13 -0.366371 1 O dyy - 18 -0.275434 3 H s 16 -0.275434 2 H s + 16 -0.275434 2 H s 18 -0.275434 3 H s Vector 12 Occ=0.000000D+00 E= 1.585380D+00 - MO Center= -1.2D-07, 2.2D-15, -1.5D-01, r^2= 1.1D+00 + MO Center= -1.2D-07, 9.2D-16, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.374650 3 H s 17 -1.374650 2 H s + 17 -1.374650 2 H s 19 1.374650 3 H s 7 -1.244000 1 O px 3 0.992879 1 O px 12 0.645468 1 O dxz 16 0.366797 2 H s 18 -0.366797 3 H s Vector 13 Occ=0.000000D+00 E= 1.698572D+00 - MO Center= 1.7D-07, 3.1D-14, -1.3D-01, r^2= 6.8D-01 + MO Center= 1.7D-07, 3.8D-14, -1.3D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.698879 3 H s 16 0.698878 2 H s + 16 0.698878 2 H s 18 0.698879 3 H s 13 -0.637417 1 O dyy 2 -0.572956 1 O s 5 0.527508 1 O pz 10 0.354774 1 O dxx - 19 -0.270212 3 H s 17 -0.270211 2 H s + 17 -0.270211 2 H s 19 -0.270212 3 H s 6 0.234639 1 O s Vector 14 Occ=0.000000D+00 E= 1.919099D+00 - MO Center= 2.1D-09, 3.3D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 2.1D-09, 1.5D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.946389 1 O dzz 10 -0.734554 1 O dxx 13 -0.195396 1 O dyy 6 -0.156267 1 O s Vector 15 Occ=0.000000D+00 E= 1.989817D+00 - MO Center= -1.4D-10, 1.6D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.4D-10, 1.4D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -154326,9 +155206,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.470751889330 0.000000000000 -0.000000117565 - 0.000000000000 3.280855014485 0.000000000000 - -0.000000117565 0.000000000000 1.810103125155 + 1.470751890017 0.000000000000 -0.000000117570 + 0.000000000000 3.280855014762 0.000000000000 + -0.000000117570 0.000000000000 1.810103124745 Mulliken analysis of the total density -------------------------------------- @@ -154346,12 +155226,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.813027 0.000000 0.156045 2 2 0 0 -3.603912 0.000000 1.796049 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.928968 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -154369,19 +155249,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8130273928 A.U. + Dipole moment 0.8130273929 A.U. DMX -0.0000000233 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8130273928 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8130273929 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8130273928 A.U. + Total dipole 0.8130273929 A.U. - Dipole moment 2.0665251239 Debye(s) + Dipole moment 2.0665251243 Debye(s) DMX -0.0000000591 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0665251239 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0665251243 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0665251239 DEBYE(S) + Total dipole 2.0665251243 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -154399,8 +155279,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -154414,7 +155294,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 87.5s + Forming initial guess at 170.5s Loading old vectors from job with title : @@ -154422,7 +155302,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 87.5s + Starting SCF solution at 170.5s @@ -154437,100 +155317,100 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7189135547 1.44D-01 6.12D-02 82.1 - 2 -75.7201966749 7.09D-03 4.04D-03 82.1 - 3 -75.7202000546 8.25D-06 4.95D-06 82.2 - 4 -75.7202000546 6.75D-08 3.70D-08 82.2 + 1 -75.7189135547 1.44D-01 6.12D-02 167.3 + 2 -75.7201966749 7.09D-03 4.04D-03 167.3 + 3 -75.7202000546 8.25D-06 4.95D-06 167.4 + 4 -75.7202000546 6.75D-08 3.70D-08 167.5 Final RHF results ------------------ - Total SCF energy = -75.720200054636 - One-electron energy = -128.903497337480 - Two-electron energy = 40.365333616920 - Nuclear repulsion energy = 12.817963665924 + Total SCF energy = -75.720200054638 + One-electron energy = -128.903497337333 + Two-electron energy = 40.365333616836 + Nuclear repulsion energy = 12.817963665859 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5105 - 2 -1.5429 - 3 -0.8732 - 4 -0.6294 - 5 -0.5304 - 6 0.2476 - 7 0.3531 - 8 1.0947 - 9 1.1079 - 10 1.1589 - 11 1.4699 - 12 1.6025 - 13 1.6593 - 14 1.9489 - 15 1.9759 + 1 -20.5105 + 2 -1.5429 + 3 -0.8732 + 4 -0.6294 + 5 -0.5304 + 6 0.2476 + 7 0.3531 + 8 1.0947 + 9 1.1079 + 10 1.1589 + 11 1.4699 + 12 1.6025 + 13 1.6593 + 14 1.9489 + 15 1.9759 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.542863D+00 - MO Center= 2.2D-08, -4.5D-15, -1.3D-01, r^2= 4.1D-01 + MO Center= 2.2D-08, 9.5D-15, -1.3D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469589 1 O s 6 0.258728 1 O s - 1 -0.210035 1 O s 18 0.209169 3 H s - 16 0.209169 2 H s 5 -0.178470 1 O pz + 1 -0.210035 1 O s 16 0.209169 2 H s + 18 0.209169 3 H s 5 -0.178470 1 O pz Vector 3 Occ=2.000000D+00 E=-8.732394D-01 - MO Center= -3.3D-08, -2.0D-14, -6.5D-02, r^2= 5.4D-01 + MO Center= -3.3D-08, -1.6D-14, -6.5D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.568863 1 O px 18 0.266930 3 H s - 16 -0.266930 2 H s 7 0.222647 1 O px + 3 0.568863 1 O px 16 -0.266930 2 H s + 18 0.266930 3 H s 7 0.222647 1 O px Vector 4 Occ=2.000000D+00 E=-6.293860D-01 - MO Center= 3.1D-09, 3.1D-14, 2.9D-01, r^2= 5.3D-01 + MO Center= 3.1D-09, 3.9D-14, 2.9D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.581504 1 O pz 6 0.376878 1 O s 9 0.370511 1 O pz 2 0.187931 1 O s Vector 5 Occ=2.000000D+00 E=-5.304030D-01 - MO Center= 3.2D-09, -4.0D-14, 7.0D-02, r^2= 5.9D-01 + MO Center= 3.2D-09, -2.2D-14, 7.0D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646056 1 O py 8 0.503685 1 O py Vector 6 Occ=0.000000D+00 E= 2.476023D-01 - MO Center= -3.3D-08, -2.6D-14, -6.8D-01, r^2= 2.5D+00 + MO Center= -3.3D-08, -4.9D-14, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.025432 1 O s 19 -1.269060 3 H s - 17 -1.269060 2 H s 9 -0.418075 1 O pz + 6 2.025432 1 O s 17 -1.269060 2 H s + 19 -1.269060 3 H s 9 -0.418075 1 O pz Vector 7 Occ=0.000000D+00 E= 3.530708D-01 - MO Center= 2.1D-08, -1.7D-17, -6.1D-01, r^2= 2.9D+00 + MO Center= 2.1D-08, -4.3D-17, -6.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.166062 3 H s 17 -2.166062 2 H s + 17 -2.166062 2 H s 19 2.166062 3 H s 7 -0.941171 1 O px 3 -0.245552 1 O px Vector 8 Occ=0.000000D+00 E= 1.094726D+00 - MO Center= -4.9D-07, 1.6D-14, 4.8D-01, r^2= 1.1D+00 + MO Center= -4.9D-07, 5.0D-14, 4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.242859 1 O pz 5 -0.760816 1 O pz - 2 -0.454979 1 O s 18 0.360934 3 H s - 16 0.360933 2 H s 6 0.257068 1 O s + 2 -0.454979 1 O s 16 0.360933 2 H s + 18 0.360934 3 H s 6 0.257068 1 O s 15 -0.224540 1 O dzz 10 -0.216708 1 O dxx 13 -0.182180 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.107897D+00 - MO Center= 4.9D-07, 3.1D-15, 2.9D-01, r^2= 1.3D+00 + MO Center= 4.9D-07, 1.3D-15, 2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.847577 1 O px 17 0.880431 2 H s @@ -154538,23 +155418,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.763162 3 H s 3 -0.256258 1 O px Vector 10 Occ=0.000000D+00 E= 1.158861D+00 - MO Center= 1.2D-09, 4.6D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.2D-09, -3.1D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040170 1 O py 4 -0.957735 1 O py Vector 11 Occ=0.000000D+00 E= 1.469914D+00 - MO Center= 5.6D-09, -5.7D-14, -3.1D-01, r^2= 1.6D+00 + MO Center= 5.6D-09, -2.9D-15, -3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.868347 1 O s 2 -1.617584 1 O s - 19 -1.210048 3 H s 17 -1.210048 2 H s + 17 -1.210048 2 H s 19 -1.210048 3 H s 9 -1.053116 1 O pz 10 -0.668881 1 O dxx - 15 -0.419909 1 O dzz 18 -0.375157 3 H s - 16 -0.375157 2 H s 13 -0.306115 1 O dyy + 15 -0.419909 1 O dzz 16 -0.375157 2 H s + 18 -0.375157 3 H s 13 -0.306115 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.602522D+00 - MO Center= -5.3D-07, 2.5D-15, -1.4D-01, r^2= 1.0D+00 + MO Center= -5.3D-07, 1.3D-15, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.302771 2 H s 19 -1.302770 3 H s @@ -154563,25 +155443,25 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.360370 3 H s Vector 13 Occ=0.000000D+00 E= 1.659328D+00 - MO Center= 5.0D-07, 2.3D-14, -1.7D-01, r^2= 7.8D-01 + MO Center= 5.0D-07, 3.2D-14, -1.7D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.122499 1 O s 2 -0.882666 1 O s - 18 0.639979 3 H s 16 0.639979 2 H s + 16 0.639979 2 H s 18 0.639979 3 H s 13 -0.605430 1 O dyy 5 0.532252 1 O pz - 19 -0.501301 3 H s 17 -0.501299 2 H s + 17 -0.501299 2 H s 19 -0.501301 3 H s 10 0.331585 1 O dxx 15 -0.264281 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.948860D+00 - MO Center= 1.3D-09, 9.1D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.3D-09, 1.7D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.979932 1 O dzz 10 -0.560282 1 O dxx 13 -0.419332 1 O dyy 6 -0.200801 1 O s - 18 0.158698 3 H s 16 0.158698 2 H s + 16 0.158698 2 H s 18 0.158698 3 H s Vector 15 Occ=0.000000D+00 E= 1.975932D+00 - MO Center= 1.7D-09, 1.5D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= 1.7D-09, 1.3D-14, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -154593,9 +155473,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.214026393672 0.000000000000 -0.000000111970 - 0.000000000000 3.246627178258 0.000000000000 - -0.000000111970 0.000000000000 2.032600784586 + 1.214026394313 0.000000000000 -0.000000111974 + 0.000000000000 3.246627178257 0.000000000000 + -0.000000111974 0.000000000000 2.032600783944 Mulliken analysis of the total density -------------------------------------- @@ -154613,12 +155493,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.759072 0.000000 0.229069 2 2 0 0 -3.439423 0.000000 2.016819 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.909855 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -154636,19 +155516,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7590724400 A.U. + Dipole moment 0.7590724402 A.U. DMX -0.0000000241 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7590724400 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7590724402 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7590724400 A.U. + Total dipole 0.7590724402 A.U. - Dipole moment 1.9293842767 Debye(s) + Dipole moment 1.9293842771 Debye(s) DMX -0.0000000612 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9293842767 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9293842771 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9293842767 DEBYE(S) + Total dipole 1.9293842771 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -154666,8 +155546,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -154681,7 +155561,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 87.7s + Forming initial guess at 170.8s Loading old vectors from job with title : @@ -154689,7 +155569,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 87.7s + Starting SCF solution at 170.8s @@ -154704,124 +155584,124 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7161242350 1.47D-01 5.41D-02 82.2 - 2 -75.7174023120 6.33D-03 3.17D-03 82.2 - 3 -75.7174047937 7.69D-06 5.00D-06 82.3 - 4 -75.7174047937 7.76D-08 5.19D-08 82.3 + 1 -75.7161242350 1.47D-01 5.41D-02 167.5 + 2 -75.7174023119 6.33D-03 3.17D-03 167.6 + 3 -75.7174047936 7.69D-06 5.00D-06 167.7 + 4 -75.7174047936 7.76D-08 5.19D-08 167.7 Final RHF results ------------------ - Total SCF energy = -75.717404793662 - One-electron energy = -128.949061257113 - Two-electron energy = 40.392891781566 - Nuclear repulsion energy = 12.838764681885 + Total SCF energy = -75.717404793581 + One-electron energy = -128.949061257821 + Two-electron energy = 40.392891781861 + Nuclear repulsion energy = 12.838764682379 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5080 - 2 -1.5293 - 3 -0.9041 - 4 -0.6113 - 5 -0.5289 - 6 0.2527 - 7 0.3486 - 8 1.1005 - 9 1.1444 - 10 1.1592 - 11 1.4406 - 12 1.6181 - 13 1.6185 - 14 1.9626 - 15 1.9830 + 1 -20.5080 + 2 -1.5293 + 3 -0.9041 + 4 -0.6113 + 5 -0.5289 + 6 0.2527 + 7 0.3486 + 8 1.1005 + 9 1.1444 + 10 1.1592 + 11 1.4406 + 12 1.6181 + 13 1.6185 + 14 1.9626 + 15 1.9830 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.529328D+00 - MO Center= 2.5D-08, -3.1D-15, -1.1D-01, r^2= 4.2D-01 + MO Center= 2.5D-08, 9.6D-15, -1.1D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473326 1 O s 6 0.275382 1 O s - 1 -0.212845 1 O s 18 0.205141 3 H s - 16 0.205141 2 H s 5 -0.162119 1 O pz + 1 -0.212845 1 O s 16 0.205141 2 H s + 18 0.205141 3 H s 5 -0.162119 1 O pz Vector 3 Occ=2.000000D+00 E=-9.041347D-01 - MO Center= -3.4D-08, -1.9D-14, -5.9D-02, r^2= 5.3D-01 + MO Center= -3.4D-08, -1.6D-14, -5.9D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.567126 1 O px 18 0.273238 3 H s - 16 -0.273238 2 H s 7 0.202230 1 O px + 3 0.567126 1 O px 16 -0.273238 2 H s + 18 0.273238 3 H s 7 0.202230 1 O px Vector 4 Occ=2.000000D+00 E=-6.112760D-01 - MO Center= 2.0D-09, 2.9D-14, 2.8D-01, r^2= 5.3D-01 + MO Center= 2.0D-09, 4.0D-14, 2.8D-01, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.592087 1 O pz 9 0.389454 1 O pz 6 0.347835 1 O s 2 0.171314 1 O s Vector 5 Occ=2.000000D+00 E=-5.289439D-01 - MO Center= 3.3D-09, -4.2D-14, 6.8D-02, r^2= 5.9D-01 + MO Center= 3.3D-09, -2.6D-14, 6.8D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645953 1 O py 8 0.504051 1 O py Vector 6 Occ=0.000000D+00 E= 2.526914D-01 - MO Center= -3.6D-08, -2.4D-14, -6.1D-01, r^2= 2.6D+00 + MO Center= -3.6D-08, -4.8D-14, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.061399 1 O s 19 -1.288704 3 H s - 17 -1.288704 2 H s 9 -0.381892 1 O pz + 6 2.061399 1 O s 17 -1.288704 2 H s + 19 -1.288704 3 H s 9 -0.381892 1 O pz Vector 7 Occ=0.000000D+00 E= 3.485958D-01 - MO Center= 2.3D-08, -1.1D-17, -5.6D-01, r^2= 3.0D+00 + MO Center= 2.3D-08, -2.3D-17, -5.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.106097 3 H s 17 -2.106097 2 H s + 17 -2.106097 2 H s 19 2.106097 3 H s 7 -0.963206 1 O px 3 -0.240706 1 O px Vector 8 Occ=0.000000D+00 E= 1.100454D+00 - MO Center= -1.3D-07, 8.2D-15, 4.1D-01, r^2= 1.2D+00 + MO Center= -1.3D-07, 3.8D-14, 4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.232732 1 O pz 5 -0.775083 1 O pz - 2 -0.402479 1 O s 18 0.371231 3 H s - 16 0.371230 2 H s 15 -0.197615 1 O dzz + 2 -0.402479 1 O s 16 0.371230 2 H s + 18 0.371231 3 H s 15 -0.197615 1 O dzz 10 -0.192339 1 O dxx 13 -0.165640 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.144357D+00 - MO Center= 1.2D-07, 3.8D-15, 3.1D-01, r^2= 1.3D+00 + MO Center= 1.2D-07, 1.8D-15, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.011490 1 O px 19 -1.017885 3 H s - 17 1.017885 2 H s 16 0.746464 2 H s + 7 2.011490 1 O px 17 1.017885 2 H s + 19 -1.017885 3 H s 16 0.746464 2 H s 18 -0.746464 3 H s 3 -0.294506 1 O px 12 0.162951 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.159197D+00 - MO Center= 1.1D-09, 6.1D-14, 9.6D-02, r^2= 1.1D+00 + MO Center= 1.1D-09, -8.9D-15, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040028 1 O py 4 -0.957920 1 O py Vector 11 Occ=0.000000D+00 E= 1.440598D+00 - MO Center= 5.3D-08, -5.3D-14, -2.0D-01, r^2= 1.4D+00 + MO Center= 5.3D-08, 2.4D-15, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.434291 1 O s 2 -1.347579 1 O s - 19 -1.035224 3 H s 17 -1.035223 2 H s + 17 -1.035223 2 H s 19 -1.035224 3 H s 9 -0.839959 1 O pz 10 -0.718295 1 O dxx 16 -0.515290 2 H s 18 -0.515290 3 H s 15 -0.306183 1 O dzz 13 -0.208572 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.618141D+00 - MO Center= -1.1D-04, 2.0D-15, -1.3D-01, r^2= 1.0D+00 + MO Center= -1.1D-04, 1.6D-15, -1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.223509 2 H s 19 -1.223306 3 H s @@ -154830,28 +155710,28 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.363104 3 H s Vector 13 Occ=0.000000D+00 E= 1.618467D+00 - MO Center= 1.1D-04, 9.4D-15, -2.3D-01, r^2= 1.0D+00 + MO Center= 1.1D-04, 2.0D-14, -2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.383794 1 O s 2 -1.295173 1 O s - 19 -0.820033 3 H s 17 -0.819732 2 H s - 13 -0.598599 1 O dyy 18 0.534290 3 H s - 16 0.534201 2 H s 5 0.523483 1 O pz + 17 -0.819732 2 H s 19 -0.820033 3 H s + 13 -0.598599 1 O dyy 16 0.534201 2 H s + 18 0.534290 3 H s 5 0.523483 1 O pz 15 -0.433473 1 O dzz 9 -0.384243 1 O pz Vector 14 Occ=0.000000D+00 E= 1.962635D+00 - MO Center= 2.1D-09, 1.4D-14, 9.4D-02, r^2= 6.1D-01 + MO Center= 2.1D-09, 1.2D-14, 9.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 1.982965D+00 - MO Center= 1.4D-09, 1.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.4D-09, -3.9D-17, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.980398 1 O dzz 13 -0.556572 1 O dyy 10 -0.434431 1 O dxx 6 -0.184406 1 O s - 18 0.161976 3 H s 16 0.161976 2 H s + 16 0.161976 2 H s 18 0.161976 3 H s center of mass @@ -154860,9 +155740,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.981906033459 0.000000000000 -0.000000106511 - 0.000000000000 3.249898203264 0.000000000000 - -0.000000106511 0.000000000000 2.267992169804 + 0.981906033674 0.000000000000 -0.000000106515 + 0.000000000000 3.249898202994 0.000000000000 + -0.000000106515 0.000000000000 2.267992169320 Mulliken analysis of the total density -------------------------------------- @@ -154880,12 +155760,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.703599 0.000000 0.302093 2 2 0 0 -3.284440 0.000000 2.250383 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.899433 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -154903,19 +155783,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7035989687 A.U. + Dipole moment 0.7035989688 A.U. DMX -0.0000000250 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7035989687 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7035989688 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7035989687 A.U. + Total dipole 0.7035989688 A.U. - Dipole moment 1.7883837112 Debye(s) + Dipole moment 1.7883837113 Debye(s) DMX -0.0000000634 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7883837112 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.7883837113 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7883837112 DEBYE(S) + Total dipole 1.7883837113 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -154933,8 +155813,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -154948,7 +155828,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 87.8s + Forming initial guess at 171.0s Loading old vectors from job with title : @@ -154956,7 +155836,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 87.8s + Starting SCF solution at 171.0s @@ -154971,124 +155851,124 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7210193772 1.53D-01 6.26D-02 82.4 - 2 -75.7223662216 3.53D-03 1.90D-03 82.4 - 3 -75.7223671752 6.79D-06 3.51D-06 82.4 - 4 -75.7223671752 4.63D-08 2.34D-08 82.4 + 1 -75.7210193771 1.53D-01 6.26D-02 167.8 + 2 -75.7223662215 3.53D-03 1.90D-03 167.8 + 3 -75.7223671751 6.79D-06 3.51D-06 167.9 + 4 -75.7223671751 4.63D-08 2.34D-08 168.0 Final RHF results ------------------ - Total SCF energy = -75.722367175240 - One-electron energy = -128.883270394143 - Two-electron energy = 40.372706948803 - Nuclear repulsion energy = 12.788196270100 + Total SCF energy = -75.722367175082 + One-electron energy = -128.883270395590 + Two-electron energy = 40.372706949410 + Nuclear repulsion energy = 12.788196271098 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5060 - 2 -1.5143 - 3 -0.9288 - 4 -0.5930 - 5 -0.5270 - 6 0.2570 - 7 0.3439 - 8 1.1062 - 9 1.1598 - 10 1.1897 - 11 1.3840 - 12 1.5932 - 13 1.6327 - 14 1.9505 - 15 2.0124 + 1 -20.5060 + 2 -1.5143 + 3 -0.9288 + 4 -0.5930 + 5 -0.5270 + 6 0.2570 + 7 0.3439 + 8 1.1062 + 9 1.1598 + 10 1.1897 + 11 1.3840 + 12 1.5932 + 13 1.6327 + 14 1.9505 + 15 2.0124 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.514291D+00 - MO Center= 2.7D-08, -1.5D-15, -9.4D-02, r^2= 4.3D-01 + MO Center= 2.7D-08, 9.7D-15, -9.4D-02, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476493 1 O s 6 0.295268 1 O s - 1 -0.215095 1 O s 18 0.199290 3 H s - 16 0.199290 2 H s + 1 -0.215095 1 O s 16 0.199290 2 H s + 18 0.199290 3 H s Vector 3 Occ=2.000000D+00 E=-9.287624D-01 - MO Center= -3.5D-08, -1.9D-14, -5.1D-02, r^2= 5.3D-01 + MO Center= -3.5D-08, -1.6D-14, -5.1D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.564977 1 O px 18 0.279108 3 H s - 16 -0.279108 2 H s 7 0.183207 1 O px + 3 0.564977 1 O px 16 -0.279108 2 H s + 18 0.279108 3 H s 7 0.183207 1 O px Vector 4 Occ=2.000000D+00 E=-5.929566D-01 - MO Center= 1.2D-09, 2.6D-14, 2.6D-01, r^2= 5.4D-01 + MO Center= 1.2D-09, 4.0D-14, 2.6D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.601564 1 O pz 9 0.409173 1 O pz 6 0.316303 1 O s 2 0.153857 1 O s Vector 5 Occ=2.000000D+00 E=-5.269664D-01 - MO Center= 3.3D-09, -4.5D-14, 6.6D-02, r^2= 5.9D-01 + MO Center= 3.3D-09, -3.1D-14, 6.6D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645490 1 O py 8 0.504804 1 O py Vector 6 Occ=0.000000D+00 E= 2.569671D-01 - MO Center= -4.2D-08, -2.3D-14, -5.3D-01, r^2= 2.7D+00 + MO Center= -4.2D-08, -4.7D-14, -5.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.083813 1 O s 19 -1.302299 3 H s - 17 -1.302299 2 H s 9 -0.344332 1 O pz + 6 2.083813 1 O s 17 -1.302299 2 H s + 19 -1.302299 3 H s 9 -0.344332 1 O pz Vector 7 Occ=0.000000D+00 E= 3.439228D-01 - MO Center= 2.9D-08, -4.3D-18, -5.1D-01, r^2= 3.1D+00 + MO Center= 2.9D-08, -1.2D-17, -5.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.050016 3 H s 17 -2.050015 2 H s + 17 -2.050015 2 H s 19 2.050016 3 H s 7 -0.984062 1 O px 3 -0.236616 1 O px Vector 8 Occ=0.000000D+00 E= 1.106153D+00 - MO Center= -5.6D-08, 6.4D-16, 3.1D-01, r^2= 1.2D+00 + MO Center= -5.6D-08, 2.3D-14, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.221118 1 O pz 5 -0.783673 1 O pz - 18 0.393001 3 H s 16 0.393001 2 H s + 16 0.393001 2 H s 18 0.393001 3 H s 2 -0.339111 1 O s 15 -0.169419 1 O dzz 10 -0.156419 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.159762D+00 - MO Center= 9.6D-10, 8.3D-14, 9.1D-02, r^2= 1.1D+00 + MO Center= 9.6D-10, 2.4D-14, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039689 1 O py 4 -0.958362 1 O py Vector 10 Occ=0.000000D+00 E= 1.189747D+00 - MO Center= 3.9D-08, 4.7D-15, 3.2D-01, r^2= 1.3D+00 + MO Center= 3.9D-08, 2.4D-15, 3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.167893 1 O px 19 -1.143581 3 H s - 17 1.143581 2 H s 16 0.720642 2 H s + 7 2.167893 1 O px 17 1.143581 2 H s + 19 -1.143581 3 H s 16 0.720642 2 H s 18 -0.720642 3 H s 3 -0.348682 1 O px 12 0.197235 1 O dxz Vector 11 Occ=0.000000D+00 E= 1.384037D+00 - MO Center= 5.3D-08, -5.0D-14, -9.4D-02, r^2= 1.2D+00 + MO Center= 5.3D-08, 1.8D-15, -9.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.728543 1 O s 2 -1.012818 1 O s - 19 -0.788715 3 H s 17 -0.788715 2 H s + 17 -0.788715 2 H s 19 -0.788715 3 H s 10 -0.691050 1 O dxx 16 -0.614362 2 H s 18 -0.614362 3 H s 9 -0.562421 1 O pz 5 -0.228408 1 O pz 15 -0.191550 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.593166D+00 - MO Center= -9.7D-07, -7.7D-15, -2.7D-01, r^2= 1.3D+00 + MO Center= -9.7D-07, 6.6D-15, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.387761 1 O s 2 -1.596073 1 O s @@ -155098,22 +155978,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.416665 2 H s 18 0.416664 3 H s Vector 13 Occ=0.000000D+00 E= 1.632672D+00 - MO Center= 9.0D-07, 2.1D-15, -1.2D-01, r^2= 9.6D-01 + MO Center= 9.0D-07, 1.4D-15, -1.2D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.131187 3 H s 17 -1.131185 2 H s + 17 -1.131185 2 H s 19 1.131187 3 H s 7 -1.074777 1 O px 3 0.946398 1 O px - 12 0.828102 1 O dxz 18 -0.377479 3 H s - 16 0.377478 2 H s + 12 0.828102 1 O dxz 16 0.377478 2 H s + 18 -0.377479 3 H s Vector 14 Occ=0.000000D+00 E= 1.950507D+00 - MO Center= 2.2D-09, 1.3D-14, 8.9D-02, r^2= 6.1D-01 + MO Center= 2.2D-09, 1.2D-14, 8.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.012427D+00 - MO Center= 1.5D-09, 1.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.5D-09, -2.4D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.970338 1 O dzz 13 -0.650146 1 O dyy @@ -155126,9 +156006,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.774390808691 0.000000000000 -0.000000101188 - 0.000000000000 3.290668089501 0.000000000000 - -0.000000101188 0.000000000000 2.516277280810 + 0.774390808895 0.000000000000 -0.000000101192 + 0.000000000000 3.290668088964 0.000000000000 + -0.000000101192 0.000000000000 2.516277280069 Mulliken analysis of the total density -------------------------------------- @@ -155144,14 +156024,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.645357 0.000000 0.375117 2 2 0 0 -3.137176 0.000000 2.496740 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.898499 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -155169,19 +156049,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6453568006 A.U. + Dipole moment 0.6453568007 A.U. DMX -0.0000000260 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6453568006 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6453568007 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6453568006 A.U. + Total dipole 0.6453568007 A.U. - Dipole moment 1.6403457671 Debye(s) + Dipole moment 1.6403457673 Debye(s) DMX -0.0000000661 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.6403457671 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.6403457673 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6403457671 DEBYE(S) + Total dipole 1.6403457673 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -155199,8 +156079,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -155214,7 +156094,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 87.9s + Forming initial guess at 171.3s Loading old vectors from job with title : @@ -155222,7 +156102,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 87.9s + Starting SCF solution at 171.3s @@ -155237,104 +156117,104 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7340702602 1.59D-01 6.81D-02 82.5 - 2 -75.7355242696 6.67D-03 4.45D-03 82.5 - 3 -75.7355272106 1.04D-05 4.73D-06 82.5 - 4 -75.7355272106 2.32D-08 1.36D-08 82.6 + 1 -75.7340702600 1.59D-01 6.81D-02 168.1 + 2 -75.7355242694 6.67D-03 4.45D-03 168.1 + 3 -75.7355272104 1.04D-05 4.73D-06 168.2 + 4 -75.7355272104 2.32D-08 1.36D-08 168.3 Final RHF results ------------------ - Total SCF energy = -75.735527210599 - One-electron energy = -128.709786100503 - Two-electron energy = 40.306968723101 - Nuclear repulsion energy = 12.667290166803 + Total SCF energy = -75.735527210373 + One-electron energy = -128.709786102724 + Two-electron energy = 40.306968724033 + Nuclear repulsion energy = 12.667290168318 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5044 - 2 -1.4982 - 3 -0.9461 - 4 -0.5749 - 5 -0.5244 - 6 0.2603 - 7 0.3394 - 8 1.1107 - 9 1.1607 - 10 1.2421 - 11 1.3150 - 12 1.5770 - 13 1.6470 - 14 1.9401 - 15 2.0357 + 1 -20.5044 + 2 -1.4982 + 3 -0.9461 + 4 -0.5749 + 5 -0.5244 + 6 0.2603 + 7 0.3394 + 8 1.1107 + 9 1.1607 + 10 1.2421 + 11 1.3150 + 12 1.5770 + 13 1.6470 + 14 1.9401 + 15 2.0357 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.498152D+00 - MO Center= 2.8D-08, 3.0D-16, -7.3D-02, r^2= 4.4D-01 + MO Center= 2.8D-08, 1.0D-14, -7.3D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479211 1 O s 6 0.316542 1 O s - 1 -0.216685 1 O s 18 0.191550 3 H s - 16 0.191550 2 H s + 1 -0.216685 1 O s 16 0.191550 2 H s + 18 0.191550 3 H s Vector 3 Occ=2.000000D+00 E=-9.461002D-01 - MO Center= -3.6D-08, -1.9D-14, -4.1D-02, r^2= 5.4D-01 + MO Center= -3.6D-08, -1.5D-14, -4.1D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.562337 1 O px 18 0.284061 3 H s - 16 -0.284061 2 H s 7 0.167117 1 O px + 3 0.562337 1 O px 16 -0.284061 2 H s + 18 0.284061 3 H s 7 0.167117 1 O px Vector 4 Occ=2.000000D+00 E=-5.749285D-01 - MO Center= 7.4D-10, 2.3D-14, 2.4D-01, r^2= 5.5D-01 + MO Center= 7.4D-10, 3.9D-14, 2.4D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.609960 1 O pz 9 0.429429 1 O pz 6 0.282065 1 O s Vector 5 Occ=2.000000D+00 E=-5.243940D-01 - MO Center= 3.3D-09, -4.7D-14, 6.4D-02, r^2= 6.0D-01 + MO Center= 3.3D-09, -3.7D-14, 6.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644624 1 O py 8 0.505978 1 O py Vector 6 Occ=0.000000D+00 E= 2.602765D-01 - MO Center= -5.1D-08, -2.3D-14, -4.5D-01, r^2= 2.8D+00 + MO Center= -5.1D-08, -4.6D-14, -4.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.092750 1 O s 17 -1.309398 2 H s 19 -1.309398 3 H s 9 -0.305660 1 O pz Vector 7 Occ=0.000000D+00 E= 3.393642D-01 - MO Center= 3.8D-08, -9.4D-19, -4.5D-01, r^2= 3.1D+00 + MO Center= 3.8D-08, -2.5D-18, -4.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.996247 3 H s 17 -1.996246 2 H s + 17 -1.996246 2 H s 19 1.996247 3 H s 7 -1.002505 1 O px 3 -0.233377 1 O px Vector 8 Occ=0.000000D+00 E= 1.110714D+00 - MO Center= -2.7D-08, -1.1D-15, 1.9D-01, r^2= 1.2D+00 + MO Center= -2.7D-08, 9.7D-15, 1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.203932 1 O pz 5 -0.777856 1 O pz - 18 0.436057 3 H s 16 0.436057 2 H s + 16 0.436057 2 H s 18 0.436057 3 H s 6 -0.265034 1 O s 2 -0.257857 1 O s Vector 9 Occ=0.000000D+00 E= 1.160657D+00 - MO Center= 8.9D-10, 1.1D-13, 8.5D-02, r^2= 1.1D+00 + MO Center= 8.9D-10, 7.4D-14, 8.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039139 1 O py 4 -0.959073 1 O py Vector 10 Occ=0.000000D+00 E= 1.242111D+00 - MO Center= -4.4D-08, 5.2D-15, 3.2D-01, r^2= 1.4D+00 + MO Center= -4.4D-08, 3.4D-15, 3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.314018 1 O px 17 1.256895 2 H s @@ -155343,17 +156223,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.238415 1 O dxz Vector 11 Occ=0.000000D+00 E= 1.314971D+00 - MO Center= 8.6D-08, -6.3D-14, 8.0D-03, r^2= 1.0D+00 + MO Center= 8.6D-08, -2.0D-14, 8.0D-03, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.110222 1 O s 2 -0.770607 1 O s - 18 -0.647100 3 H s 16 -0.647100 2 H s - 10 -0.622838 1 O dxx 19 -0.578688 3 H s - 17 -0.578687 2 H s 5 -0.361418 1 O pz + 16 -0.647100 2 H s 18 -0.647100 3 H s + 10 -0.622838 1 O dxx 17 -0.578687 2 H s + 19 -0.578688 3 H s 5 -0.361418 1 O pz 9 -0.279892 1 O pz Vector 12 Occ=0.000000D+00 E= 1.577023D+00 - MO Center= -5.0D-07, -2.1D-14, -2.6D-01, r^2= 1.5D+00 + MO Center= -5.0D-07, -2.6D-15, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.919058 1 O s 2 -1.743210 1 O s @@ -155363,22 +156243,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.338388 2 H s 18 0.338388 3 H s Vector 13 Occ=0.000000D+00 E= 1.646959D+00 - MO Center= 4.6D-07, 1.8D-15, -9.6D-02, r^2= 9.2D-01 + MO Center= 4.6D-07, 1.4D-15, -9.6D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.018429 3 H s 17 -1.018428 2 H s + 17 -1.018428 2 H s 19 1.018429 3 H s 7 -0.947674 1 O px 3 0.917751 1 O px - 12 0.882874 1 O dxz 18 -0.405402 3 H s - 16 0.405402 2 H s + 12 0.882874 1 O dxz 16 0.405402 2 H s + 18 -0.405402 3 H s Vector 14 Occ=0.000000D+00 E= 1.940137D+00 - MO Center= 2.2D-09, 1.3D-14, 8.5D-02, r^2= 6.1D-01 + MO Center= 2.2D-09, 1.0D-14, 8.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.035684D+00 - MO Center= 1.6D-09, 1.4D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.6D-09, -4.9D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.954188 1 O dzz 13 -0.718065 1 O dyy @@ -155391,9 +156271,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.591480719369 0.000000000000 -0.000000096001 - 0.000000000000 3.368936836971 0.000000000000 - -0.000000096001 0.000000000000 2.777456117602 + 0.591480719558 0.000000000000 -0.000000096006 + 0.000000000000 3.368936836139 0.000000000000 + -0.000000096006 0.000000000000 2.777456116581 Mulliken analysis of the total density -------------------------------------- @@ -155411,12 +156291,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.582932 0.000000 0.448141 2 2 0 0 -2.994713 0.000000 2.755891 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.907623 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -155434,19 +156314,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5829318930 A.U. + Dipole moment 0.5829318931 A.U. DMX -0.0000000273 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5829318930 DMZEFC 0.0000000000 + DMZ -0.5829318931 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5829318930 A.U. + Total dipole 0.5829318931 A.U. - Dipole moment 1.4816762794 Debye(s) + Dipole moment 1.4816762796 Debye(s) DMX -0.0000000693 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4816762794 DMZEFC 0.0000000000 + DMZ -1.4816762796 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4816762794 DEBYE(S) + Total dipole 1.4816762796 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -155464,8 +156344,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -155479,7 +156359,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 88.1s + Forming initial guess at 171.6s Loading old vectors from job with title : @@ -155487,7 +156367,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 88.1s + Starting SCF solution at 171.6s @@ -155502,96 +156382,96 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7545979830 1.65D-01 7.03D-02 82.6 - 2 -75.7561802974 8.31D-03 5.44D-03 82.6 - 3 -75.7561850115 6.57D-05 2.74D-05 82.7 - 4 -75.7561850118 9.95D-08 4.95D-08 82.7 + 1 -75.7545979827 1.65D-01 7.03D-02 168.3 + 2 -75.7561802971 8.31D-03 5.44D-03 168.4 + 3 -75.7561850113 6.57D-05 2.74D-05 168.5 + 4 -75.7561850116 9.95D-08 4.95D-08 168.5 Final RHF results ------------------ - Total SCF energy = -75.756185011845 - One-electron energy = -128.436631325130 - Two-electron energy = 40.199574445770 - Nuclear repulsion energy = 12.480871867516 + Total SCF energy = -75.756185011560 + One-electron energy = -128.436631328112 + Two-electron energy = 40.199574447018 + Nuclear repulsion energy = 12.480871869534 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5031 - 2 -1.4812 - 3 -0.9556 - 4 -0.5577 - 5 -0.5212 - 6 0.2624 - 7 0.3351 - 8 1.1114 - 9 1.1620 - 10 1.2483 - 11 1.2987 - 12 1.5622 - 13 1.6625 - 14 1.9321 - 15 2.0534 + 1 -20.5031 + 2 -1.4812 + 3 -0.9556 + 4 -0.5577 + 5 -0.5212 + 6 0.2624 + 7 0.3351 + 8 1.1114 + 9 1.1620 + 10 1.2483 + 11 1.2987 + 12 1.5622 + 13 1.6625 + 14 1.9321 + 15 2.0534 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.481216D+00 - MO Center= 2.9D-08, 2.3D-15, -5.2D-02, r^2= 4.5D-01 + MO Center= 2.9D-08, 1.1D-14, -5.2D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481483 1 O s 6 0.337429 1 O s - 1 -0.217578 1 O s 18 0.182093 3 H s - 16 0.182093 2 H s + 1 -0.217578 1 O s 16 0.182093 2 H s + 18 0.182093 3 H s Vector 3 Occ=2.000000D+00 E=-9.556009D-01 - MO Center= -3.6D-08, -1.9D-14, -3.0D-02, r^2= 5.4D-01 + MO Center= -3.6D-08, -1.5D-14, -3.0D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.559177 1 O px 18 0.287580 3 H s - 16 -0.287580 2 H s 7 0.155647 1 O px + 3 0.559177 1 O px 16 -0.287580 2 H s + 18 0.287580 3 H s 7 0.155647 1 O px Vector 4 Occ=2.000000D+00 E=-5.577040D-01 - MO Center= 6.1D-10, 1.8D-14, 2.1D-01, r^2= 5.7D-01 + MO Center= 6.1D-10, 3.8D-14, 2.1D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.617223 1 O pz 9 0.449641 1 O pz 6 0.245149 1 O s Vector 5 Occ=2.000000D+00 E=-5.211577D-01 - MO Center= 3.3D-09, -5.0D-14, 6.2D-02, r^2= 6.0D-01 + MO Center= 3.3D-09, -4.2D-14, 6.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643349 1 O py 8 0.507570 1 O py Vector 6 Occ=0.000000D+00 E= 2.623925D-01 - MO Center= -6.5D-08, -2.2D-14, -3.6D-01, r^2= 2.9D+00 + MO Center= -6.5D-08, -4.5D-14, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.088774 1 O s 17 -1.309728 2 H s 19 -1.309728 3 H s 9 -0.265985 1 O pz Vector 7 Occ=0.000000D+00 E= 3.351377D-01 - MO Center= 5.3D-08, -6.8D-20, -3.8D-01, r^2= 3.2D+00 + MO Center= 5.3D-08, -1.5D-19, -3.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.943550 3 H s 17 -1.943550 2 H s + 17 -1.943550 2 H s 19 1.943550 3 H s 7 -1.017701 1 O px 3 -0.231150 1 O px Vector 8 Occ=0.000000D+00 E= 1.111417D+00 - MO Center= -1.4D-08, 1.9D-14, 1.5D-02, r^2= 1.2D+00 + MO Center= -1.4D-08, 1.5D-14, 1.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.160685 1 O pz 5 -0.729491 1 O pz - 6 -0.639240 1 O s 18 0.524247 3 H s - 16 0.524247 2 H s 19 0.153241 3 H s - 17 0.153240 2 H s + 6 -0.639240 1 O s 16 0.524247 2 H s + 18 0.524247 3 H s 17 0.153240 2 H s + 19 0.153241 3 H s Vector 9 Occ=0.000000D+00 E= 1.161967D+00 MO Center= 8.7D-10, 1.5D-13, 8.0D-02, r^2= 1.1D+00 @@ -155600,7 +156480,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 8 1.038382 1 O py 4 -0.960042 1 O py Vector 10 Occ=0.000000D+00 E= 1.248280D+00 - MO Center= -1.4D-07, -1.1D-13, 1.5D-01, r^2= 9.8D-01 + MO Center= -1.4D-07, -9.2D-14, 1.5D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.584406 1 O s 2 -0.618543 1 O s @@ -155609,16 +156489,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.406509 2 H s 19 -0.406508 3 H s Vector 11 Occ=0.000000D+00 E= 1.298671D+00 - MO Center= 1.4D-07, 7.2D-15, 3.1D-01, r^2= 1.5D+00 + MO Center= 1.4D-07, 4.6D-15, 3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.446693 1 O px 19 -1.357946 3 H s - 17 1.357946 2 H s 18 -0.637671 3 H s - 16 0.637670 2 H s 3 -0.513434 1 O px + 7 2.446693 1 O px 17 1.357946 2 H s + 19 -1.357946 3 H s 16 0.637670 2 H s + 18 -0.637671 3 H s 3 -0.513434 1 O px 12 0.272718 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.562189D+00 - MO Center= -3.0D-07, -3.1D-14, -2.3D-01, r^2= 1.6D+00 + MO Center= -3.0D-07, -9.6D-15, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.181420 1 O s 2 -1.812308 1 O s @@ -155628,22 +156508,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.293414 2 H s 18 0.293414 3 H s Vector 13 Occ=0.000000D+00 E= 1.662524D+00 - MO Center= 2.7D-07, 1.2D-15, -6.8D-02, r^2= 8.6D-01 + MO Center= 2.7D-07, 9.6D-16, -6.8D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.943089 1 O dxz 19 0.874317 3 H s - 17 -0.874317 2 H s 3 0.874211 1 O px - 7 -0.757458 1 O px 18 -0.449029 3 H s - 16 0.449029 2 H s + 12 0.943089 1 O dxz 3 0.874211 1 O px + 17 -0.874317 2 H s 19 0.874317 3 H s + 7 -0.757458 1 O px 16 0.449029 2 H s + 18 -0.449029 3 H s Vector 14 Occ=0.000000D+00 E= 1.932087D+00 - MO Center= 2.2D-09, 1.2D-14, 8.0D-02, r^2= 6.1D-01 + MO Center= 2.2D-09, 9.5D-15, 8.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.053383D+00 - MO Center= 1.7D-09, 1.4D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 1.7D-09, -6.7D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.934834 1 O dzz 13 -0.768041 1 O dyy @@ -155656,9 +156536,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.433175765491 0.000000000000 -0.000000090951 - 0.000000000000 3.484704445673 0.000000000000 - -0.000000090951 0.000000000000 3.051528680182 + 0.433175765663 0.000000000000 -0.000000090956 + 0.000000000000 3.484704444520 0.000000000000 + -0.000000090956 0.000000000000 3.051528678857 Mulliken analysis of the total density -------------------------------------- @@ -155674,14 +156554,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.514946 0.000000 0.521165 2 2 0 0 -2.853431 0.000000 3.027836 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.926934 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -155699,19 +156579,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5149463181 A.U. + Dipole moment 0.5149463182 A.U. DMX -0.0000000287 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5149463181 DMZEFC 0.0000000000 + DMZ -0.5149463182 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5149463181 A.U. + Total dipole 0.5149463182 A.U. - Dipole moment 1.3088728784 Debye(s) + Dipole moment 1.3088728786 Debye(s) DMX -0.0000000731 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3088728784 DMZEFC 0.0000000000 + DMZ -1.3088728786 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3088728784 DEBYE(S) + Total dipole 1.3088728786 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -155729,8 +156609,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -155744,7 +156624,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 88.2s + Forming initial guess at 171.8s Loading old vectors from job with title : @@ -155752,7 +156632,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 88.2s + Starting SCF solution at 171.8s @@ -155767,86 +156647,86 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7809765848 1.72D-01 7.35D-02 82.8 - 2 -75.7826934250 9.37D-03 6.42D-03 82.8 - 3 -75.7826997254 7.54D-05 3.39D-05 82.8 - 4 -75.7826997259 2.35D-08 8.83D-09 82.9 + 1 -75.7809765845 1.72D-01 7.35D-02 168.6 + 2 -75.7826934247 9.37D-03 6.42D-03 168.6 + 3 -75.7826997251 7.54D-05 3.39D-05 168.7 + 4 -75.7826997256 2.35D-08 8.83D-09 168.8 Final RHF results ------------------ - Total SCF energy = -75.782699725888 - One-electron energy = -128.075202766777 - Two-electron energy = 40.055669520843 - Nuclear repulsion energy = 12.236833520045 + Total SCF energy = -75.782699725562 + One-electron energy = -128.075202770478 + Two-electron energy = 40.055669522386 + Nuclear repulsion energy = 12.236833522530 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5021 - 2 -1.4637 - 3 -0.9572 - 4 -0.5417 - 5 -0.5172 - 6 0.2630 - 7 0.3314 - 8 1.1005 - 9 1.1637 - 10 1.1977 - 11 1.3556 - 12 1.5456 - 13 1.6821 - 14 1.9269 - 15 2.0668 + 1 -20.5021 + 2 -1.4637 + 3 -0.9572 + 4 -0.5417 + 5 -0.5172 + 6 0.2630 + 7 0.3314 + 8 1.1005 + 9 1.1637 + 10 1.1977 + 11 1.3556 + 12 1.5456 + 13 1.6821 + 14 1.9269 + 15 2.0668 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.463683D+00 - MO Center= 2.9D-08, 4.7D-15, -3.2D-02, r^2= 4.6D-01 + MO Center= 2.9D-08, 1.2D-14, -3.2D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.483177 1 O s 6 0.356523 1 O s - 1 -0.217815 1 O s 18 0.171492 3 H s - 16 0.171491 2 H s + 1 -0.217815 1 O s 16 0.171491 2 H s + 18 0.171492 3 H s Vector 3 Occ=2.000000D+00 E=-9.571992D-01 - MO Center= -3.5D-08, -1.9D-14, -1.8D-02, r^2= 5.6D-01 + MO Center= -3.5D-08, -1.5D-14, -1.8D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.555446 1 O px 18 0.289318 3 H s - 16 -0.289318 2 H s 7 0.150151 1 O px + 3 0.555446 1 O px 16 -0.289318 2 H s + 18 0.289318 3 H s 7 0.150151 1 O px Vector 4 Occ=2.000000D+00 E=-5.417496D-01 - MO Center= 7.5D-10, 1.2D-14, 1.9D-01, r^2= 5.8D-01 + MO Center= 7.5D-10, 3.4D-14, 1.9D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.623236 1 O pz 9 0.468919 1 O pz 6 0.205846 1 O s Vector 5 Occ=2.000000D+00 E=-5.172142D-01 - MO Center= 3.2D-09, -5.2D-14, 6.0D-02, r^2= 6.0D-01 + MO Center= 3.2D-09, -4.5D-14, 6.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641701 1 O py 8 0.509533 1 O py Vector 6 Occ=0.000000D+00 E= 2.630353D-01 - MO Center= -8.3D-08, -2.1D-14, -2.8D-01, r^2= 3.0D+00 + MO Center= -8.3D-08, -4.5D-14, -2.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.072629 1 O s 17 -1.303160 2 H s 19 -1.303160 3 H s 9 -0.225192 1 O pz Vector 7 Occ=0.000000D+00 E= 3.313676D-01 - MO Center= 7.2D-08, -6.4D-19, -3.1D-01, r^2= 3.3D+00 + MO Center= 7.2D-08, -2.1D-18, -3.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.891022 3 H s 17 -1.891021 2 H s + 17 -1.891021 2 H s 19 1.891022 3 H s 7 -1.029190 1 O px 3 -0.230138 1 O px Vector 8 Occ=0.000000D+00 E= 1.100487D+00 @@ -155855,36 +156735,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ----- ------------ --------------- ----- ------------ --------------- 6 1.216296 1 O s 9 -0.999990 1 O pz 16 -0.682120 2 H s 18 -0.682120 3 H s - 5 0.557731 1 O pz 19 -0.177538 3 H s - 17 -0.177538 2 H s + 5 0.557731 1 O pz 17 -0.177538 2 H s + 19 -0.177538 3 H s Vector 9 Occ=0.000000D+00 E= 1.163746D+00 - MO Center= 8.8D-10, 1.9D-13, 7.5D-02, r^2= 1.1D+00 + MO Center= 8.8D-10, 2.8D-13, 7.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037439 1 O py 4 -0.961237 1 O py Vector 10 Occ=0.000000D+00 E= 1.197739D+00 - MO Center= -5.0D-08, -2.0D-13, 3.6D-01, r^2= 9.3D-01 + MO Center= -5.0D-08, -2.8D-13, 3.6D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.943834 1 O s 5 -0.728470 1 O pz 2 -0.500672 1 O s 9 0.480155 1 O pz 16 -0.464082 2 H s 18 -0.464082 3 H s - 10 -0.441516 1 O dxx 19 -0.242864 3 H s - 17 -0.242864 2 H s + 10 -0.441516 1 O dxx 17 -0.242864 2 H s + 19 -0.242864 3 H s Vector 11 Occ=0.000000D+00 E= 1.355587D+00 - MO Center= 3.5D-08, 8.7D-15, 2.8D-01, r^2= 1.5D+00 + MO Center= 3.5D-08, 6.0D-15, 2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.555310 1 O px 19 -1.443690 3 H s - 17 1.443690 2 H s 3 -0.628780 1 O px - 18 -0.572476 3 H s 16 0.572475 2 H s + 7 2.555310 1 O px 17 1.443690 2 H s + 19 -1.443690 3 H s 3 -0.628780 1 O px + 16 0.572475 2 H s 18 -0.572476 3 H s 12 0.282944 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.545597D+00 - MO Center= -1.6D-07, -4.1D-14, -1.9D-01, r^2= 1.7D+00 + MO Center= -1.6D-07, -1.6D-14, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.310276 1 O s 2 -1.844764 1 O s @@ -155894,22 +156774,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.280175 1 O pz 16 0.266049 2 H s Vector 13 Occ=0.000000D+00 E= 1.682123D+00 - MO Center= 1.6D-07, 2.9D-16, -2.5D-02, r^2= 8.0D-01 + MO Center= 1.6D-07, 2.8D-16, -2.5D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.016651 1 O dxz 3 0.804456 1 O px - 19 0.685654 3 H s 17 -0.685654 2 H s - 18 -0.509445 3 H s 16 0.509445 2 H s + 17 -0.685654 2 H s 19 0.685654 3 H s + 16 0.509445 2 H s 18 -0.509445 3 H s 7 -0.479893 1 O px Vector 14 Occ=0.000000D+00 E= 1.926860D+00 - MO Center= 2.1D-09, 1.2D-14, 7.5D-02, r^2= 6.1D-01 + MO Center= 2.1D-09, 8.6D-15, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.066762D+00 - MO Center= 1.7D-09, 1.5D-14, 9.2D-02, r^2= 6.1D-01 + MO Center= 1.7D-09, -8.5D-15, 9.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.915077 1 O dzz 13 -0.804419 1 O dyy @@ -155921,9 +156801,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.299475947059 0.000000000000 -0.000000086038 - 0.000000000000 3.637970915608 0.000000000000 - -0.000000086038 0.000000000000 3.338494968549 + 0.299475947210 0.000000000000 -0.000000086042 + 0.000000000000 3.637970914107 0.000000000000 + -0.000000086042 0.000000000000 3.338494966897 Mulliken analysis of the total density -------------------------------------- @@ -155939,14 +156819,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.440370 0.000000 0.594189 2 2 0 0 -2.709938 0.000000 3.312574 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.955887 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -155964,19 +156844,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4403700467 A.U. + Dipole moment 0.4403700468 A.U. DMX -0.0000000304 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4403700467 DMZEFC 0.0000000000 + DMZ -0.4403700468 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4403700467 A.U. + Total dipole 0.4403700468 A.U. - Dipole moment 1.1193174711 Debye(s) + Dipole moment 1.1193174715 Debye(s) DMX -0.0000000772 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1193174711 DMZEFC 0.0000000000 + DMZ -1.1193174715 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.1193174711 DEBYE(S) + Total dipole 1.1193174715 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -155994,8 +156874,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -156009,7 +156889,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 88.4s + Forming initial guess at 172.1s Loading old vectors from job with title : @@ -156017,7 +156897,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 88.4s + Starting SCF solution at 172.1s @@ -156032,90 +156912,90 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8109900471 1.77D-01 8.50D-02 82.9 - 2 -75.8128247007 1.03D-02 7.37D-03 82.9 - 3 -75.8128329889 2.61D-05 1.71D-05 83.0 - 4 -75.8128329890 7.13D-08 3.56D-08 83.0 + 1 -75.8109900468 1.77D-01 8.50D-02 168.9 + 2 -75.8128247004 1.03D-02 7.37D-03 168.9 + 3 -75.8128329886 2.61D-05 1.71D-05 169.0 + 4 -75.8128329887 7.13D-08 3.56D-08 169.1 Final RHF results ------------------ - Total SCF energy = -75.812832989014 - One-electron energy = -127.639054530278 - Two-electron energy = 39.881134014225 - Nuclear repulsion energy = 11.945087527039 + Total SCF energy = -75.812832988724 + One-electron energy = -127.639054533836 + Two-electron energy = 39.881134015712 + Nuclear repulsion energy = 11.945087529400 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5015 - 2 -1.4456 - 3 -0.9513 - 4 -0.5274 - 5 -0.5126 - 6 0.2619 - 7 0.3281 - 8 1.0687 - 9 1.1660 - 10 1.1752 - 11 1.4075 - 12 1.5266 - 13 1.7103 - 14 1.9249 - 15 2.0771 + 1 -20.5015 + 2 -1.4456 + 3 -0.9513 + 4 -0.5274 + 5 -0.5126 + 6 0.2619 + 7 0.3281 + 8 1.0687 + 9 1.1660 + 10 1.1752 + 11 1.4075 + 12 1.5266 + 13 1.7103 + 14 1.9249 + 15 2.0771 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.445645D+00 - MO Center= 2.8D-08, 6.3D-15, -1.2D-02, r^2= 4.7D-01 + MO Center= 2.8D-08, 1.4D-14, -1.2D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.484085 1 O s 6 0.373007 1 O s - 1 -0.217518 1 O s 18 0.160771 3 H s - 16 0.160771 2 H s + 1 -0.217518 1 O s 16 0.160771 2 H s + 18 0.160771 3 H s Vector 3 Occ=2.000000D+00 E=-9.512699D-01 - MO Center= -3.3D-08, -1.9D-14, -4.5D-03, r^2= 5.7D-01 + MO Center= -3.3D-08, -1.5D-14, -4.5D-03, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.551060 1 O px 18 0.289146 3 H s - 16 -0.289146 2 H s 7 0.151330 1 O px + 3 0.551060 1 O px 16 -0.289146 2 H s + 18 0.289146 3 H s 7 0.151330 1 O px Vector 4 Occ=2.000000D+00 E=-5.274385D-01 - MO Center= 1.1D-09, 3.8D-15, 1.6D-01, r^2= 5.9D-01 + MO Center= 1.1D-09, 2.5D-14, 1.6D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.627848 1 O pz 9 0.486179 1 O pz 6 0.164728 1 O s Vector 5 Occ=2.000000D+00 E=-5.125631D-01 - MO Center= 3.1D-09, -4.9D-14, 5.8D-02, r^2= 6.0D-01 + MO Center= 3.1D-09, -4.8D-14, 5.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639755 1 O py 8 0.511778 1 O py Vector 6 Occ=0.000000D+00 E= 2.619228D-01 - MO Center= -1.0D-07, -2.1D-14, -2.1D-01, r^2= 3.0D+00 + MO Center= -1.0D-07, -4.5D-14, -2.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.044907 1 O s 17 -1.289703 2 H s 19 -1.289703 3 H s 9 -0.182955 1 O pz Vector 7 Occ=0.000000D+00 E= 3.281002D-01 - MO Center= 9.3D-08, -1.3D-18, -2.4D-01, r^2= 3.4D+00 + MO Center= 9.3D-08, -5.9D-18, -2.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.838001 3 H s 17 -1.838001 2 H s + 17 -1.838001 2 H s 19 1.838001 3 H s 7 -1.036689 1 O px 3 -0.230548 1 O px Vector 8 Occ=0.000000D+00 E= 1.068731D+00 - MO Center= -3.2D-08, 1.3D-13, -2.8D-01, r^2= 9.0D-01 + MO Center= -3.2D-08, 1.8D-13, -2.8D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.590299 1 O s 16 -0.802399 2 H s @@ -156124,13 +157004,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 -0.157305 1 O s Vector 9 Occ=0.000000D+00 E= 1.166008D+00 - MO Center= 9.2D-10, 1.9D-13, 7.0D-02, r^2= 1.1D+00 + MO Center= 9.2D-10, 5.0D-13, 7.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036353 1 O py 4 -0.962601 1 O py Vector 10 Occ=0.000000D+00 E= 1.175246D+00 - MO Center= -2.2D-08, -2.3D-13, 4.0D-01, r^2= 9.7D-01 + MO Center= -2.2D-08, -5.8D-13, 4.0D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.170651 1 O s 5 -0.892951 1 O pz @@ -156139,40 +157019,40 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.228443 3 H s Vector 11 Occ=0.000000D+00 E= 1.407527D+00 - MO Center= -2.8D-08, 1.0D-14, 2.3D-01, r^2= 1.6D+00 + MO Center= -2.8D-08, 8.1D-15, 2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.612044 1 O px 17 1.501084 2 H s 19 -1.501084 3 H s 3 -0.761797 1 O px - 18 -0.480677 3 H s 16 0.480677 2 H s + 16 0.480677 2 H s 18 -0.480677 3 H s 12 0.252188 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.526636D+00 - MO Center= -3.8D-08, -4.9D-14, -1.4D-01, r^2= 1.8D+00 + MO Center= -3.8D-08, -2.5D-14, -1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.364336 1 O s 2 -1.856766 1 O s - 19 -1.234231 3 H s 17 -1.234231 2 H s + 17 -1.234231 2 H s 19 -1.234231 3 H s 13 -0.578707 1 O dyy 15 -0.571404 1 O dzz 10 -0.387688 1 O dxx 9 -0.347487 1 O pz 16 0.246894 2 H s 18 0.246894 3 H s Vector 13 Occ=0.000000D+00 E= 1.710256D+00 - MO Center= 8.7D-08, -4.2D-16, 3.5D-02, r^2= 7.4D-01 + MO Center= 8.7D-08, -2.9D-16, 3.5D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.108297 1 O dxz 3 0.694495 1 O px - 18 -0.582142 3 H s 16 0.582142 2 H s - 19 0.445763 3 H s 17 -0.445763 2 H s + 16 0.582142 2 H s 18 -0.582142 3 H s + 17 -0.445763 2 H s 19 0.445763 3 H s Vector 14 Occ=0.000000D+00 E= 1.924853D+00 - MO Center= 2.1D-09, 1.2D-14, 7.0D-02, r^2= 6.1D-01 + MO Center= 2.1D-09, 7.3D-15, 7.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.077090D+00 - MO Center= 1.8D-09, 1.4D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= 1.8D-09, -7.6D-15, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.897279 1 O dzz 13 -0.830214 1 O dyy @@ -156184,9 +157064,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.190381264072 0.000000000000 -0.000000081260 - 0.000000000000 3.828736246775 0.000000000000 - -0.000000081260 0.000000000000 3.638354982703 + 0.190381264033 0.000000000000 -0.000000081265 + 0.000000000000 3.828736245258 0.000000000000 + -0.000000081265 0.000000000000 3.638354981225 Mulliken analysis of the total density -------------------------------------- @@ -156202,14 +157082,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.358929 0.000000 0.667213 2 2 0 0 -2.562165 0.000000 3.610106 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.993189 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -156234,12 +157114,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.3589290478 A.U. - Dipole moment 0.9123135352 Debye(s) + Dipole moment 0.9123135351 Debye(s) DMX -0.0000000814 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9123135352 DMZEFC 0.0000000000 + DMZ -0.9123135351 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.9123135352 DEBYE(S) + Total dipole 0.9123135351 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -156257,8 +157137,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -156272,7 +157152,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 88.5s + Forming initial guess at 172.4s Loading old vectors from job with title : @@ -156280,7 +157160,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 88.5s + Starting SCF solution at 172.4s @@ -156295,89 +157175,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8422022939 1.78D-01 8.60D-02 83.0 - 2 -75.8441112264 1.14D-02 7.73D-03 83.1 - 3 -75.8441222203 4.08D-05 2.20D-05 83.1 - 4 -75.8441222205 1.58D-08 6.70D-09 83.1 + 1 -75.8422022936 1.78D-01 8.60D-02 169.2 + 2 -75.8441112261 1.14D-02 7.73D-03 169.2 + 3 -75.8441222200 4.08D-05 2.20D-05 169.3 + 4 -75.8441222202 1.58D-08 6.70D-09 169.4 Final RHF results ------------------ - Total SCF energy = -75.844122220500 - One-electron energy = -127.142558925125 - Two-electron energy = 39.681999048738 - Nuclear repulsion energy = 11.616437655887 + Total SCF energy = -75.844122220217 + One-electron energy = -127.142558929171 + Two-electron energy = 39.681999050415 + Nuclear repulsion energy = 11.616437658539 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5013 - 2 -1.4271 - 3 -0.9386 - 4 -0.5150 - 5 -0.5073 - 6 0.2588 - 7 0.3253 - 8 1.0272 - 9 1.1687 - 10 1.1709 - 11 1.4483 - 12 1.5056 - 13 1.7524 - 14 1.9263 - 15 2.0854 + 1 -20.5013 + 2 -1.4271 + 3 -0.9386 + 4 -0.5150 + 5 -0.5073 + 6 0.2588 + 7 0.3253 + 8 1.0272 + 9 1.1687 + 10 1.1709 + 11 1.4483 + 12 1.5056 + 13 1.7524 + 14 1.9263 + 15 2.0854 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.427128D+00 - MO Center= 2.6D-08, 9.7D-15, 6.4D-03, r^2= 4.8D-01 + MO Center= 2.6D-08, 2.0D-14, 6.4D-03, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.484074 1 O s 6 0.386770 1 O s - 1 -0.216857 1 O s 18 0.151143 3 H s - 16 0.151143 2 H s + 1 -0.216857 1 O s 16 0.151143 2 H s + 18 0.151143 3 H s Vector 3 Occ=2.000000D+00 E=-9.385654D-01 - MO Center= -3.1D-08, -1.9D-14, 9.1D-03, r^2= 5.9D-01 + MO Center= -3.1D-08, -1.5D-14, 9.1D-03, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.545931 1 O px 18 0.287115 3 H s - 16 -0.287115 2 H s 7 0.159122 1 O px + 3 0.545931 1 O px 16 -0.287115 2 H s + 18 0.287115 3 H s 7 0.159122 1 O px Vector 4 Occ=2.000000D+00 E=-5.150114D-01 - MO Center= 1.5D-09, -1.0D-14, 1.3D-01, r^2= 6.0D-01 + MO Center= 1.5D-09, 1.0D-14, 1.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.630950 1 O pz 9 0.500393 1 O pz Vector 5 Occ=2.000000D+00 E=-5.072654D-01 - MO Center= 3.0D-09, -5.2D-14, 5.7D-02, r^2= 6.0D-01 + MO Center= 3.0D-09, -4.5D-14, 5.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637623 1 O py 8 0.514181 1 O py Vector 6 Occ=0.000000D+00 E= 2.588356D-01 - MO Center= -1.2D-07, -2.0D-14, -1.3D-01, r^2= 3.1D+00 + MO Center= -1.2D-07, -4.6D-14, -1.3D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.005888 1 O s 17 -1.269559 2 H s 19 -1.269559 3 H s Vector 7 Occ=0.000000D+00 E= 3.253144D-01 - MO Center= 1.1D-07, 4.0D-18, -1.7D-01, r^2= 3.5D+00 + MO Center= 1.1D-07, -5.4D-18, -1.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.784003 3 H s 17 -1.784003 2 H s + 17 -1.784003 2 H s 19 1.784003 3 H s 7 -1.039968 1 O px 3 -0.232559 1 O px Vector 8 Occ=0.000000D+00 E= 1.027181D+00 - MO Center= -4.3D-08, 1.3D-13, -2.0D-01, r^2= 9.3D-01 + MO Center= -4.3D-08, 2.0D-13, -2.0D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.554983 1 O s 16 -0.832191 2 H s @@ -156385,13 +157265,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.270782 1 O dxx 2 -0.186637 1 O s Vector 9 Occ=0.000000D+00 E= 1.168718D+00 - MO Center= 9.8D-10, 4.8D-14, 6.5D-02, r^2= 1.1D+00 + MO Center= 9.8D-10, 8.8D-13, 6.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035182 1 O py 4 -0.964059 1 O py Vector 10 Occ=0.000000D+00 E= 1.170881D+00 - MO Center= -8.9D-09, -7.5D-14, 3.0D-01, r^2= 1.1D+00 + MO Center= -8.9D-09, -9.6D-13, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.975978 1 O pz 5 -0.943808 1 O pz @@ -156399,41 +157279,41 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.181195 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.448301D+00 - MO Center= -1.8D-07, 1.2D-14, 1.6D-01, r^2= 1.6D+00 + MO Center= -1.8D-07, 9.8D-15, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.577022 1 O px 17 1.506731 2 H s 19 -1.506731 3 H s 3 -0.891481 1 O px - 18 -0.360093 3 H s 16 0.360093 2 H s + 16 0.360093 2 H s 18 -0.360093 3 H s 12 0.178795 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.505610D+00 - MO Center= 1.5D-07, -6.5D-14, -9.2D-02, r^2= 1.9D+00 + MO Center= 1.5D-07, -3.4D-14, -9.2D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.370464 1 O s 2 -1.855360 1 O s - 19 -1.217589 3 H s 17 -1.217589 2 H s + 17 -1.217589 2 H s 19 -1.217589 3 H s 13 -0.575913 1 O dyy 15 -0.572113 1 O dzz 10 -0.423305 1 O dxx 9 -0.258333 1 O pz 16 0.230991 2 H s 18 0.230991 3 H s Vector 13 Occ=0.000000D+00 E= 1.752365D+00 - MO Center= 3.9D-08, -5.7D-18, 1.1D-01, r^2= 7.0D-01 + MO Center= 3.9D-08, 4.6D-16, 1.1D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.213676 1 O dxz 18 -0.650175 3 H s - 16 0.650175 2 H s 3 0.541360 1 O px - 7 0.334454 1 O px 19 0.178298 3 H s - 17 -0.178298 2 H s + 12 1.213676 1 O dxz 16 0.650175 2 H s + 18 -0.650175 3 H s 3 0.541360 1 O px + 7 0.334454 1 O px 17 -0.178298 2 H s + 19 0.178298 3 H s Vector 14 Occ=0.000000D+00 E= 1.926302D+00 - MO Center= 1.9D-09, 1.2D-14, 6.5D-02, r^2= 6.1D-01 + MO Center= 1.9D-09, 5.4D-15, 6.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.085435D+00 - MO Center= 1.8D-09, 1.7D-14, 7.4D-02, r^2= 6.1D-01 + MO Center= 1.8D-09, -8.1D-15, 7.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.883044 1 O dzz 13 -0.847709 1 O dyy @@ -156445,9 +157325,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.105891716530 0.000000000000 -0.000000076620 - 0.000000000000 4.057000439174 0.000000000000 - -0.000000076620 0.000000000000 3.951108722644 + 0.105891716505 0.000000000000 -0.000000076624 + 0.000000000000 4.057000437320 0.000000000000 + -0.000000076624 0.000000000000 3.951108720814 Mulliken analysis of the total density -------------------------------------- @@ -156463,14 +157343,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.271452 0.000000 0.740237 2 2 0 0 -2.409902 0.000000 3.920431 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.036987 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -156518,8 +157398,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -156533,7 +157413,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 88.7s + Forming initial guess at 172.7s Loading old vectors from job with title : @@ -156541,7 +157421,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 88.7s + Starting SCF solution at 172.7s @@ -156556,88 +157436,88 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8722749814 1.76D-01 8.02D-02 83.2 - 2 -75.8742076576 1.18D-02 7.51D-03 83.2 - 3 -75.8742215402 4.79D-05 2.82D-05 83.2 - 4 -75.8742215405 2.03D-08 1.00D-08 83.3 + 1 -75.8722749812 1.76D-01 8.02D-02 169.5 + 2 -75.8742076574 1.18D-02 7.51D-03 169.5 + 3 -75.8742215400 4.79D-05 2.82D-05 169.6 + 4 -75.8742215402 2.03D-08 1.00D-08 169.7 Final RHF results ------------------ - Total SCF energy = -75.874221540466 - One-electron energy = -126.599681451691 - Two-electron energy = 39.463883651614 - Nuclear repulsion energy = 11.261576259611 + Total SCF energy = -75.874221540208 + One-electron energy = -126.599681456159 + Two-electron energy = 39.463883653453 + Nuclear repulsion energy = 11.261576262498 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5017 - 2 -1.4082 - 3 -0.9201 - 4 -0.5045 - 5 -0.5015 - 6 0.2537 - 7 0.3229 - 8 0.9885 - 9 1.1718 - 10 1.1722 - 11 1.4739 - 12 1.4831 - 13 1.8114 - 14 1.9312 - 15 2.0926 + 1 -20.5017 + 2 -1.4082 + 3 -0.9201 + 4 -0.5045 + 5 -0.5015 + 6 0.2537 + 7 0.3229 + 8 0.9885 + 9 1.1718 + 10 1.1722 + 11 1.4739 + 12 1.4831 + 13 1.8114 + 14 1.9312 + 15 2.0926 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.408153D+00 - MO Center= 2.4D-08, -5.6D-15, 2.3D-02, r^2= 4.9D-01 + MO Center= 2.4D-08, 5.9D-14, 2.3D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.483217 1 O s 6 0.398314 1 O s 1 -0.216006 1 O s Vector 3 Occ=2.000000D+00 E=-9.201346D-01 - MO Center= -2.9D-08, -1.9D-14, 2.3D-02, r^2= 6.1D-01 + MO Center= -2.9D-08, -1.5D-14, 2.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.539998 1 O px 18 0.283404 3 H s - 16 -0.283404 2 H s 7 0.172740 1 O px + 3 0.539998 1 O px 16 -0.283404 2 H s + 18 0.283404 3 H s 7 0.172740 1 O px Vector 4 Occ=2.000000D+00 E=-5.045475D-01 - MO Center= 2.0D-09, -7.8D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 2.0D-09, 1.2D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.632531 1 O pz 9 0.510911 1 O pz Vector 5 Occ=2.000000D+00 E=-5.014524D-01 - MO Center= 2.8D-09, -3.0D-14, 5.5D-02, r^2= 6.1D-01 + MO Center= 2.8D-09, -1.0D-13, 5.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635441 1 O py 8 0.516594 1 O py Vector 6 Occ=0.000000D+00 E= 2.536704D-01 - MO Center= -1.3D-07, -1.1D-14, -6.5D-02, r^2= 3.1D+00 + MO Center= -1.3D-07, -4.6D-14, -6.5D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.955685 1 O s 17 -1.243209 2 H s 19 -1.243209 3 H s Vector 7 Occ=0.000000D+00 E= 3.229223D-01 - MO Center= 1.3D-07, 3.2D-18, -9.1D-02, r^2= 3.5D+00 + MO Center= 1.3D-07, 7.5D-17, -9.1D-02, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.728702 3 H s 17 -1.728702 2 H s + 17 -1.728702 2 H s 19 1.728702 3 H s 7 -1.038859 1 O px 3 -0.236316 1 O px Vector 8 Occ=0.000000D+00 E= 9.884596D-01 - MO Center= -5.0D-08, 1.5D-13, -1.0D-01, r^2= 9.9D-01 + MO Center= -5.0D-08, 2.1D-13, -1.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.384466 1 O s 16 -0.834636 2 H s @@ -156645,52 +157525,52 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.208300 1 O pz 2 -0.175750 1 O s Vector 9 Occ=0.000000D+00 E= 1.171787D+00 - MO Center= 1.1D-09, -1.2D-12, 6.0D-02, r^2= 1.1D+00 + MO Center= 1.1D-09, 2.5D-12, 6.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033996 1 O py 4 -0.965523 1 O py Vector 10 Occ=0.000000D+00 E= 1.172217D+00 - MO Center= -2.9D-09, 1.3D-12, 2.0D-01, r^2= 1.1D+00 + MO Center= -2.9D-09, -2.6D-12, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.017543 1 O pz 5 -0.959486 1 O pz 6 0.359594 1 O s Vector 11 Occ=0.000000D+00 E= 1.473930D+00 - MO Center= -1.6D-06, 1.4D-14, 9.9D-02, r^2= 1.6D+00 + MO Center= -1.6D-06, 1.2D-14, 9.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.440429 1 O px 17 1.450816 2 H s 19 -1.450813 3 H s 3 -0.990610 1 O px - 18 -0.225384 3 H s 16 0.225383 2 H s + 16 0.225383 2 H s 18 -0.225384 3 H s Vector 12 Occ=0.000000D+00 E= 1.483116D+00 - MO Center= 1.6D-06, -1.1D-13, -4.3D-02, r^2= 1.9D+00 + MO Center= 1.6D-06, -7.0D-14, -4.3D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.343034 1 O s 2 -1.844369 1 O s - 19 -1.191635 3 H s 17 -1.191631 2 H s + 17 -1.191631 2 H s 19 -1.191635 3 H s 13 -0.572255 1 O dyy 15 -0.570690 1 O dzz 10 -0.451691 1 O dxx 16 0.215751 2 H s 18 0.215750 3 H s 9 -0.168532 1 O pz Vector 13 Occ=0.000000D+00 E= 1.811377D+00 - MO Center= 1.4D-08, 1.5D-15, 1.7D-01, r^2= 7.0D-01 + MO Center= 1.4D-08, 1.3D-14, 1.7D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.325147 1 O dxz 7 0.719054 1 O px - 18 -0.688324 3 H s 16 0.688324 2 H s + 16 0.688324 2 H s 18 -0.688324 3 H s 3 0.369015 1 O px Vector 14 Occ=0.000000D+00 E= 1.931214D+00 - MO Center= 1.8D-09, 1.1D-14, 6.0D-02, r^2= 6.1D-01 + MO Center= 1.8D-09, 6.1D-16, 6.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.092575D+00 - MO Center= 1.8D-09, 2.7D-14, 6.6D-02, r^2= 6.1D-01 + MO Center= 1.8D-09, 1.5D-14, 6.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.873134 1 O dzz 13 -0.858664 1 O dyy @@ -156702,9 +157582,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.046007304433 0.000000000000 -0.000000072115 - 0.000000000000 4.322763492805 0.000000000000 - -0.000000072115 0.000000000000 4.276756188373 + 0.046007304420 0.000000000000 -0.000000072119 + 0.000000000000 4.322763490587 0.000000000000 + -0.000000072119 0.000000000000 4.276756186167 Mulliken analysis of the total density -------------------------------------- @@ -156720,14 +157600,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.179851 0.000000 0.813261 2 2 0 0 -2.254338 0.000000 4.243550 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.085337 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -156752,12 +157632,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.1798510485 A.U. - Dipole moment 0.4571392227 Debye(s) + Dipole moment 0.4571392226 Debye(s) DMX -0.0000000877 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4571392227 DMZEFC 0.0000000000 + DMZ -0.4571392226 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.4571392227 DEBYE(S) + Total dipole 0.4571392226 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -156775,8 +157655,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -156790,7 +157670,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 88.8s + Forming initial guess at 173.0s Loading old vectors from job with title : @@ -156798,7 +157678,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 88.8s + Starting SCF solution at 173.0s @@ -156813,66 +157693,66 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.4910366597 2.20D+00 1.36D+00 83.3 - 2 -75.7905551271 7.30D-01 3.20D-01 83.3 - 3 -75.8206120485 2.24D-01 1.21D-01 83.3 - 4 -75.8232830831 4.21D-02 1.65D-02 83.4 - 5 -75.8234296137 9.14D-04 4.33D-04 83.4 - 6 -75.8234296961 2.29D-07 1.28D-07 83.4 + 1 -75.4910366598 2.20D+00 1.36D+00 169.7 + 2 -75.7905551273 7.30D-01 3.20D-01 169.8 + 3 -75.8206120488 2.24D-01 1.21D-01 169.8 + 4 -75.8232830833 4.21D-02 1.65D-02 169.8 + 5 -75.8234296139 9.14D-04 4.33D-04 169.9 + 6 -75.8234296964 2.29D-07 1.28D-07 170.0 Final RHF results ------------------ - Total SCF energy = -75.823429696144 - One-electron energy = -125.439469561291 - Two-electron energy = 38.783580386069 - Nuclear repulsion energy = 10.832459479078 + Total SCF energy = -75.823429696355 + One-electron energy = -125.439469557181 + Two-electron energy = 38.783580384308 + Nuclear repulsion energy = 10.832459476517 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5581 - 2 -1.5206 - 3 -0.7221 - 4 -0.6105 - 5 -0.5248 - 6 0.1940 - 7 0.3455 - 8 1.0630 - 9 1.1175 - 10 1.1570 - 11 1.1710 - 12 1.3613 - 13 1.4404 - 14 1.9772 - 15 2.0531 + 1 -20.5581 + 2 -1.5206 + 3 -0.7221 + 4 -0.6105 + 5 -0.5248 + 6 0.1940 + 7 0.3455 + 8 1.0630 + 9 1.1175 + 10 1.1570 + 11 1.1710 + 12 1.3613 + 13 1.4404 + 14 1.9772 + 15 2.0531 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.520629D+00 - MO Center= 3.6D-09, -1.5D-14, -2.3D-01, r^2= 4.1D-01 + MO Center= 3.6D-09, 6.4D-14, -2.3D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.430190 1 O s 6 0.299568 1 O s - 18 0.205653 3 H s 16 0.205653 2 H s + 16 0.205653 2 H s 18 0.205653 3 H s 5 -0.189503 1 O pz 1 -0.188416 1 O s Vector 3 Occ=2.000000D+00 E=-7.220870D-01 - MO Center= -4.2D-09, 5.9D-14, 2.3D-01, r^2= 6.2D-01 + MO Center= -4.2D-09, 4.3D-14, 2.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.535286 1 O s 5 0.465288 1 O pz 2 0.275449 1 O s 9 0.235298 1 O pz - 18 -0.207279 3 H s 16 -0.207279 2 H s + 16 -0.207279 2 H s 18 -0.207279 3 H s Vector 4 Occ=2.000000D+00 E=-6.105393D-01 - MO Center= -8.5D-09, -2.2D-14, -3.3D-02, r^2= 6.7D-01 + MO Center= -8.5D-09, -1.8D-14, -3.3D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.586658 1 O px 7 0.365451 1 O px @@ -156880,13 +157760,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.191871 2 H s 18 0.191871 3 H s Vector 5 Occ=2.000000D+00 E=-5.248075D-01 - MO Center= 2.4D-09, -1.4D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 2.4D-09, -1.6D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643369 1 O py 8 0.506060 1 O py Vector 6 Occ=0.000000D+00 E= 1.940192D-01 - MO Center= -3.7D-08, -3.6D-14, -9.9D-01, r^2= 1.9D+00 + MO Center= -3.7D-08, -5.5D-14, -9.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.432340 1 O s 17 -0.999392 2 H s @@ -156894,14 +157774,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.241886 1 O pz Vector 7 Occ=0.000000D+00 E= 3.455080D-01 - MO Center= 3.2D-08, 3.8D-16, -8.2D-01, r^2= 2.4D+00 + MO Center= 3.2D-08, 1.2D-15, -8.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.598281 3 H s 17 -2.598280 2 H s + 17 -2.598280 2 H s 19 2.598281 3 H s 7 -0.750848 1 O px 3 -0.280686 1 O px Vector 8 Occ=0.000000D+00 E= 1.063045D+00 - MO Center= 1.1D-08, 2.6D-14, 4.5D-01, r^2= 1.4D+00 + MO Center= 1.1D-08, 1.9D-14, 4.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.109599 1 O pz 6 0.863909 1 O s @@ -156911,7 +157791,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.204671 2 H s 19 -0.204671 3 H s Vector 9 Occ=0.000000D+00 E= 1.117548D+00 - MO Center= -3.7D-07, 2.1D-15, -1.4D-02, r^2= 1.2D+00 + MO Center= -3.7D-07, 3.4D-15, -1.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.898051 1 O px 16 0.813730 2 H s @@ -156920,22 +157800,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.216273 3 H s Vector 10 Occ=0.000000D+00 E= 1.157000D+00 - MO Center= 2.1D-09, 2.4D-12, 1.3D-01, r^2= 1.1D+00 + MO Center= 2.1D-09, 2.7D-12, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038263 1 O py 4 -0.959971 1 O py Vector 11 Occ=0.000000D+00 E= 1.170998D+00 - MO Center= 3.4D-07, -2.2D-12, 6.4D-02, r^2= 9.0D-01 + MO Center= 3.4D-07, -2.5D-12, 6.4D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.653041 1 O s 5 -0.780518 1 O pz - 18 -0.572675 3 H s 16 -0.572675 2 H s + 16 -0.572675 2 H s 18 -0.572675 3 H s 2 -0.548965 1 O s 15 -0.426290 1 O dzz 10 -0.155600 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.361329D+00 - MO Center= -2.2D-07, -1.5D-13, -4.3D-01, r^2= 1.5D+00 + MO Center= -2.2D-07, -1.0D-13, -4.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.547638 1 O s 9 -1.497612 1 O pz @@ -156945,22 +157825,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.371077 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.440381D+00 - MO Center= 2.2D-07, 2.5D-15, -1.9D-01, r^2= 1.3D+00 + MO Center= 2.2D-07, -1.2D-16, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.717782 3 H s 17 -1.717782 2 H s + 17 -1.717782 2 H s 19 1.717782 3 H s 7 -1.227591 1 O px 3 0.958379 1 O px - 18 -0.486214 3 H s 16 0.486214 2 H s + 16 0.486214 2 H s 18 -0.486214 3 H s 12 0.320687 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.977215D+00 - MO Center= 2.4D-09, 1.8D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 2.4D-09, 2.0D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.728927 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.053053D+00 - MO Center= 1.8D-09, 3.6D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.8D-09, -2.0D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.969296 1 O dxx 13 -0.713434 1 O dyy @@ -156969,13 +157849,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.732752002986 0.000000000000 -0.000000142517 - 0.000000000000 4.612496797517 0.000000000000 - -0.000000142517 0.000000000000 0.879744794532 + 3.732752004717 0.000000000000 -0.000000142521 + 0.000000000000 4.612496799692 0.000000000000 + -0.000000142521 0.000000000000 0.879744794975 Mulliken analysis of the total density -------------------------------------- @@ -156991,17 +157871,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.103361 0.000000 -0.317510 2 2 0 0 -4.701732 0.000000 0.872914 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.189636 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.368962 0.000000 3.346491 NWChem Property Module @@ -157014,21 +157894,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.1033605258 A.U. + Dipole moment 1.1033605259 A.U. DMX -0.0000000199 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1033605258 DMZEFC 0.0000000000 + DMZ -1.1033605259 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.1033605258 A.U. + Total dipole 1.1033605259 A.U. - Dipole moment 2.8044839172 Debye(s) + Dipole moment 2.8044839174 Debye(s) DMX -0.0000000507 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8044839172 DMZEFC 0.0000000000 + DMZ -2.8044839174 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8044839172 DEBYE(S) + Total dipole 2.8044839174 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -157046,8 +157926,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -157061,7 +157941,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 89.0s + Forming initial guess at 173.3s Loading old vectors from job with title : @@ -157069,7 +157949,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 89.0s + Starting SCF solution at 173.3s @@ -157084,65 +157964,65 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8313442703 2.07D-01 1.06D-01 83.5 - 2 -75.8339792198 7.82D-02 4.02D-02 83.5 - 3 -75.8343565305 2.97D-03 1.40D-03 83.5 - 4 -75.8343576608 8.60D-06 4.99D-06 83.5 - 5 -75.8343576608 2.09D-08 8.68D-09 83.6 + 1 -75.8313442705 2.07D-01 1.06D-01 170.0 + 2 -75.8339792200 7.82D-02 4.02D-02 170.1 + 3 -75.8343565307 2.97D-03 1.40D-03 170.1 + 4 -75.8343576610 8.60D-06 4.99D-06 170.2 + 5 -75.8343576610 2.09D-08 8.68D-09 170.3 Final RHF results ------------------ - Total SCF energy = -75.834357660779 - One-electron energy = -125.957519592845 - Two-electron energy = 39.026490818803 - Nuclear repulsion energy = 11.096671113263 + Total SCF energy = -75.834357660982 + One-electron energy = -125.957519588779 + Two-electron energy = 39.026490817044 + Nuclear repulsion energy = 11.096671110753 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5496 - 2 -1.5278 - 3 -0.7094 - 4 -0.6398 - 5 -0.5256 - 6 0.2020 - 7 0.3494 - 8 1.0831 - 9 1.0877 - 10 1.1581 - 11 1.2760 - 12 1.3777 - 13 1.4541 - 14 1.9772 - 15 2.0344 + 1 -20.5496 + 2 -1.5278 + 3 -0.7094 + 4 -0.6398 + 5 -0.5256 + 6 0.2020 + 7 0.3494 + 8 1.0831 + 9 1.0877 + 10 1.1581 + 11 1.2760 + 12 1.3777 + 13 1.4541 + 14 1.9772 + 15 2.0344 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.527843D+00 - MO Center= 5.7D-09, -1.2D-14, -2.2D-01, r^2= 4.1D-01 + MO Center= 5.7D-09, 6.4D-14, -2.2D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.436454 1 O s 6 0.291695 1 O s - 18 0.203086 3 H s 16 0.203086 2 H s + 16 0.203086 2 H s 18 0.203086 3 H s 5 -0.195805 1 O pz 1 -0.191002 1 O s Vector 3 Occ=2.000000D+00 E=-7.093697D-01 - MO Center= -7.1D-09, 5.5D-14, 2.6D-01, r^2= 5.9D-01 + MO Center= -7.1D-09, 3.6D-14, 2.6D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.515423 1 O s 5 0.487675 1 O pz 2 0.264403 1 O s 9 0.259167 1 O pz - 18 -0.189634 3 H s 16 -0.189634 2 H s + 16 -0.189634 2 H s 18 -0.189634 3 H s Vector 4 Occ=2.000000D+00 E=-6.398498D-01 - MO Center= -7.9D-09, -2.2D-14, -4.9D-02, r^2= 6.5D-01 + MO Center= -7.9D-09, -1.7D-14, -4.9D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.579232 1 O px 7 0.347410 1 O px @@ -157150,13 +158030,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.175703 2 H s 19 0.175703 3 H s Vector 5 Occ=2.000000D+00 E=-5.256427D-01 - MO Center= 2.4D-09, -1.4D-13, 9.7D-02, r^2= 6.0D-01 + MO Center= 2.4D-09, -1.6D-13, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642859 1 O py 8 0.506545 1 O py Vector 6 Occ=0.000000D+00 E= 2.019672D-01 - MO Center= -3.5D-08, -3.3D-14, -9.8D-01, r^2= 2.0D+00 + MO Center= -3.5D-08, -5.1D-14, -9.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.524142 1 O s 17 -1.041717 2 H s @@ -157164,14 +158044,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.219306 1 O pz Vector 7 Occ=0.000000D+00 E= 3.494414D-01 - MO Center= 3.0D-08, 3.8D-16, -8.0D-01, r^2= 2.4D+00 + MO Center= 3.0D-08, 1.2D-15, -8.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.475148 3 H s 17 -2.475148 2 H s + 17 -2.475148 2 H s 19 2.475148 3 H s 7 -0.785043 1 O px 3 -0.282234 1 O px Vector 8 Occ=0.000000D+00 E= 1.083120D+00 - MO Center= -1.7D-07, 2.4D-15, 7.0D-03, r^2= 1.2D+00 + MO Center= -1.7D-07, 4.1D-15, 7.0D-03, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.938002 1 O px 16 0.809418 2 H s @@ -157180,7 +158060,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.155596 3 H s Vector 9 Occ=0.000000D+00 E= 1.087708D+00 - MO Center= 6.5D-08, 1.1D-13, 7.0D-01, r^2= 1.1D+00 + MO Center= 6.5D-08, 6.7D-14, 7.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.164784 1 O s 9 1.106094 1 O pz @@ -157190,22 +158070,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.291703 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.158062D+00 - MO Center= 2.0D-09, 2.0D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 2.0D-09, 1.9D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038129 1 O py 4 -0.960223 1 O py Vector 11 Occ=0.000000D+00 E= 1.275975D+00 - MO Center= 6.8D-08, -4.7D-14, -1.3D-01, r^2= 7.6D-01 + MO Center= 6.8D-08, -4.6D-14, -1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.262612 1 O s 18 -0.780774 3 H s - 16 -0.780774 2 H s 5 -0.646536 1 O pz + 6 1.262612 1 O s 16 -0.780774 2 H s + 18 -0.780774 3 H s 5 -0.646536 1 O pz 9 -0.470921 1 O pz 15 -0.394627 1 O dzz 2 -0.203332 1 O s Vector 12 Occ=0.000000D+00 E= 1.377714D+00 - MO Center= -2.2D-07, -1.5D-13, -4.6D-01, r^2= 1.5D+00 + MO Center= -2.2D-07, -1.1D-13, -4.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.793487 1 O s 2 -1.484844 1 O s @@ -157215,22 +158095,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.395281 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.454075D+00 - MO Center= 2.3D-07, 2.6D-15, -1.6D-01, r^2= 1.3D+00 + MO Center= 2.3D-07, -7.2D-17, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.626825 3 H s 17 -1.626824 2 H s + 17 -1.626824 2 H s 19 1.626825 3 H s 7 -1.267090 1 O px 3 0.983040 1 O px - 18 -0.437208 3 H s 16 0.437208 2 H s + 16 0.437208 2 H s 18 -0.437208 3 H s 12 0.321541 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.977201D+00 - MO Center= 2.1D-09, 1.8D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 2.1D-09, 2.1D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.728891 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.034436D+00 - MO Center= 2.3D-09, 2.8D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 2.3D-09, -2.7D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.989759 1 O dxx 13 -0.653737 1 O dyy @@ -157239,13 +158119,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.316464163404 0.000000000000 -0.000000136337 - 0.000000000000 4.353275793897 0.000000000000 - -0.000000136337 0.000000000000 1.036811630492 + 3.316464165062 0.000000000000 -0.000000136341 + 0.000000000000 4.353275795888 0.000000000000 + -0.000000136341 0.000000000000 1.036811630825 Mulliken analysis of the total density -------------------------------------- @@ -157261,17 +158141,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.072884 0.000000 -0.244486 2 2 0 0 -4.527181 0.000000 1.028762 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.156597 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.502170 0.000000 2.970301 NWChem Property Module @@ -157284,21 +158164,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0728841298 A.U. + Dipole moment 1.0728841299 A.U. DMX -0.0000000183 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0728841298 DMZEFC 0.0000000000 + DMZ -1.0728841299 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0728841298 A.U. + Total dipole 1.0728841299 A.U. - Dipole moment 2.7270200597 Debye(s) + Dipole moment 2.7270200600 Debye(s) DMX -0.0000000466 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7270200597 DMZEFC 0.0000000000 + DMZ -2.7270200600 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7270200597 DEBYE(S) + Total dipole 2.7270200600 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -157316,8 +158196,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -157331,7 +158211,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 89.1s + Forming initial guess at 173.6s Loading old vectors from job with title : @@ -157339,7 +158219,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 89.1s + Starting SCF solution at 173.6s @@ -157354,78 +158234,78 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8361103120 1.94D-01 1.00D-01 83.6 - 2 -75.8383717138 7.10D-02 3.65D-02 83.6 - 3 -75.8386637497 2.28D-03 1.10D-03 83.6 - 4 -75.8386643646 4.96D-06 2.41D-06 83.7 - 5 -75.8386643646 6.55D-08 3.47D-08 83.7 + 1 -75.8361103122 1.94D-01 1.00D-01 170.3 + 2 -75.8383717140 7.10D-02 3.65D-02 170.4 + 3 -75.8386637499 2.28D-03 1.10D-03 170.4 + 4 -75.8386643648 4.96D-06 2.41D-06 170.5 + 5 -75.8386643648 6.55D-08 3.47D-08 170.6 Final RHF results ------------------ - Total SCF energy = -75.838664364609 - One-electron energy = -126.447041647543 - Two-electron energy = 39.254015579134 - Nuclear repulsion energy = 11.354361703800 + Total SCF energy = -75.838664364810 + One-electron energy = -126.447041643629 + Two-electron energy = 39.254015577429 + Nuclear repulsion energy = 11.354361701389 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5418 - 2 -1.5320 - 3 -0.6967 - 4 -0.6727 - 5 -0.5263 - 6 0.2102 - 7 0.3527 - 8 1.0598 - 9 1.0927 - 10 1.1589 - 11 1.3946 - 12 1.3981 - 13 1.4710 - 14 1.9797 - 15 2.0098 + 1 -20.5418 + 2 -1.5320 + 3 -0.6967 + 4 -0.6727 + 5 -0.5263 + 6 0.2102 + 7 0.3527 + 8 1.0598 + 9 1.0927 + 10 1.1589 + 11 1.3946 + 12 1.3981 + 13 1.4710 + 14 1.9797 + 15 2.0098 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.531989D+00 - MO Center= 7.8D-09, -1.0D-14, -2.0D-01, r^2= 4.0D-01 + MO Center= 7.8D-09, 6.5D-14, -2.0D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.443235 1 O s 6 0.284019 1 O s - 18 0.201716 3 H s 16 0.201716 2 H s + 16 0.201716 2 H s 18 0.201716 3 H s 5 -0.199008 1 O pz 1 -0.193791 1 O s Vector 3 Occ=2.000000D+00 E=-6.967187D-01 - MO Center= -2.3D-08, 5.0D-14, 2.7D-01, r^2= 5.7D-01 + MO Center= -2.3D-08, 2.9D-14, 2.7D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.507507 1 O pz 6 0.492654 1 O s 9 0.282358 1 O pz 2 0.252890 1 O s - 18 -0.173968 3 H s 16 -0.173968 2 H s + 16 -0.173968 2 H s 18 -0.173968 3 H s Vector 4 Occ=2.000000D+00 E=-6.726981D-01 - MO Center= 5.4D-09, -2.1D-14, -6.1D-02, r^2= 6.4D-01 + MO Center= 5.4D-09, -1.7D-14, -6.1D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.573328 1 O px 7 0.329209 1 O px 16 -0.220192 2 H s 18 0.220192 3 H s Vector 5 Occ=2.000000D+00 E=-5.263340D-01 - MO Center= 2.5D-09, -1.4D-13, 9.2D-02, r^2= 6.0D-01 + MO Center= 2.5D-09, -1.5D-13, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642709 1 O py 8 0.506705 1 O py Vector 6 Occ=0.000000D+00 E= 2.101759D-01 - MO Center= -3.4D-08, -3.0D-14, -9.5D-01, r^2= 2.0D+00 + MO Center= -3.4D-08, -4.6D-14, -9.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.612516 1 O s 17 -1.082269 2 H s @@ -157433,14 +158313,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.199210 1 O pz Vector 7 Occ=0.000000D+00 E= 3.527495D-01 - MO Center= 2.9D-08, 3.5D-16, -7.8D-01, r^2= 2.5D+00 + MO Center= 2.9D-08, 1.1D-15, -7.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.374867 3 H s 17 -2.374867 2 H s + 17 -2.374867 2 H s 19 2.374867 3 H s 7 -0.814960 1 O px 3 -0.280954 1 O px Vector 8 Occ=0.000000D+00 E= 1.059750D+00 - MO Center= -1.3D-07, 2.9D-15, 4.7D-02, r^2= 1.2D+00 + MO Center= -1.3D-07, 5.0D-15, 4.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.016382 1 O px 16 0.801113 2 H s @@ -157448,7 +158328,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.212346 1 O px Vector 9 Occ=0.000000D+00 E= 1.092694D+00 - MO Center= 7.6D-08, 1.3D-13, 7.2D-01, r^2= 1.0D+00 + MO Center= 7.6D-08, 8.6D-14, 7.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.120385 1 O pz 6 1.092508 1 O s @@ -157458,23 +158338,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.298314 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.158886D+00 - MO Center= 1.9D-09, 7.4D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.9D-09, 3.4D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038170 1 O py 4 -0.960238 1 O py Vector 11 Occ=0.000000D+00 E= 1.394606D+00 - MO Center= 6.3D-08, -1.6D-14, -4.8D-02, r^2= 9.6D-01 + MO Center= 6.3D-08, 3.5D-14, -4.8D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.563659 1 O s 9 -1.059425 1 O pz 16 -0.798663 2 H s 18 -0.798663 3 H s 2 -0.654450 1 O s 15 -0.562553 1 O dzz - 19 -0.374707 3 H s 17 -0.374706 2 H s + 17 -0.374706 2 H s 19 -0.374707 3 H s 5 -0.311043 1 O pz Vector 12 Occ=0.000000D+00 E= 1.398070D+00 - MO Center= -3.0D-07, -7.4D-14, -5.4D-01, r^2= 1.2D+00 + MO Center= -3.0D-07, -5.9D-14, -5.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.291844 1 O s 2 -1.418464 1 O s @@ -157484,22 +158364,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.260653 1 O dzz 16 0.198357 2 H s Vector 13 Occ=0.000000D+00 E= 1.470962D+00 - MO Center= 2.6D-07, 2.7D-15, -1.5D-01, r^2= 1.2D+00 + MO Center= 2.6D-07, 1.2D-16, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.554888 3 H s 17 -1.554887 2 H s + 17 -1.554887 2 H s 19 1.554888 3 H s 7 -1.290212 1 O px 3 0.998771 1 O px - 18 -0.406845 3 H s 16 0.406845 2 H s + 16 0.406845 2 H s 18 -0.406845 3 H s 12 0.343525 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.979677D+00 - MO Center= 1.8D-09, 1.9D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.8D-09, 2.5D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.728939 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.009827D+00 - MO Center= 2.6D-09, 2.3D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 2.6D-09, -5.2D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004791 1 O dxx 13 -0.572477 1 O dyy @@ -157508,13 +158388,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.924781459268 0.000000000000 -0.000000130293 - 0.000000000000 4.131553651508 0.000000000000 - -0.000000130293 0.000000000000 1.206772192240 + 2.924781460850 0.000000000000 -0.000000130297 + 0.000000000000 4.131553653290 0.000000000000 + -0.000000130297 0.000000000000 1.206772192439 Mulliken analysis of the total density -------------------------------------- @@ -157530,17 +158410,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.032541 0.000000 -0.171462 2 2 0 0 -4.339025 0.000000 1.197403 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.119943 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.638993 0.000000 2.617169 NWChem Property Module @@ -157553,21 +158433,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0325408967 A.U. + Dipole moment 1.0325408969 A.U. DMX -0.0000000176 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0325408967 DMZEFC 0.0000000000 + DMZ -1.0325408969 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0325408967 A.U. + Total dipole 1.0325408969 A.U. - Dipole moment 2.6244770145 Debye(s) + Dipole moment 2.6244770149 Debye(s) DMX -0.0000000447 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6244770145 DMZEFC 0.0000000000 + DMZ -2.6244770149 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6244770145 DEBYE(S) + Total dipole 2.6244770149 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -157585,8 +158465,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -157600,7 +158480,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 89.3s + Forming initial guess at 173.9s Loading old vectors from job with title : @@ -157608,7 +158488,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 89.3s + Starting SCF solution at 173.9s @@ -157623,63 +158503,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8355474931 1.78D-01 9.24D-02 83.8 - 2 -75.8376553164 8.55D-03 4.14D-03 83.8 - 3 -75.8376607894 1.95D-05 1.05D-05 83.8 - 4 -75.8376607894 5.42D-08 2.79D-08 83.9 + 1 -75.8355474933 1.78D-01 9.24D-02 170.6 + 2 -75.8376553166 8.55D-03 4.14D-03 170.7 + 3 -75.8376607896 1.95D-05 1.05D-05 170.8 + 4 -75.8376607896 5.42D-08 2.79D-08 170.9 Final RHF results ------------------ - Total SCF energy = -75.837660789398 - One-electron energy = -126.893778178680 - Two-electron energy = 39.460547109200 - Nuclear repulsion energy = 11.595570280082 + Total SCF energy = -75.837660789591 + One-electron energy = -126.893778175763 + Two-electron energy = 39.460547107939 + Nuclear repulsion energy = 11.595570278233 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5348 - 2 -1.5331 - 3 -0.7081 - 4 -0.6836 - 5 -0.5268 - 6 0.2182 - 7 0.3549 - 8 1.0472 - 9 1.0942 - 10 1.1595 - 11 1.4191 - 12 1.4894 - 13 1.5038 - 14 1.9791 - 15 1.9846 + 1 -20.5348 + 2 -1.5331 + 3 -0.7081 + 4 -0.6836 + 5 -0.5268 + 6 0.2182 + 7 0.3549 + 8 1.0472 + 9 1.0942 + 10 1.1595 + 11 1.4191 + 12 1.4894 + 13 1.5038 + 14 1.9791 + 15 1.9846 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.533121D+00 - MO Center= 1.0D-08, -7.9D-15, -1.9D-01, r^2= 4.0D-01 + MO Center= 1.0D-08, 6.7D-14, -1.9D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.450073 1 O s 6 0.277388 1 O s - 18 0.201323 3 H s 16 0.201323 2 H s + 16 0.201323 2 H s 18 0.201323 3 H s 5 -0.198910 1 O pz 1 -0.196720 1 O s Vector 3 Occ=2.000000D+00 E=-7.080639D-01 - MO Center= -4.3D-08, -2.1D-14, -6.9D-02, r^2= 6.2D-01 + MO Center= -4.3D-08, -1.7D-14, -6.9D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.568843 1 O px 7 0.311039 1 O px - 18 0.231005 3 H s 16 -0.231005 2 H s + 16 -0.231005 2 H s 18 0.231005 3 H s Vector 4 Occ=2.000000D+00 E=-6.836295D-01 - MO Center= 2.4D-08, 4.4D-14, 2.9D-01, r^2= 5.6D-01 + MO Center= 2.4D-08, 2.1D-14, 2.9D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.525083 1 O pz 6 0.468767 1 O s @@ -157687,36 +158567,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.160964 2 H s 18 -0.160964 3 H s Vector 5 Occ=2.000000D+00 E=-5.267560D-01 - MO Center= 2.6D-09, -1.3D-13, 8.7D-02, r^2= 6.0D-01 + MO Center= 2.6D-09, -1.5D-13, 8.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642800 1 O py 8 0.506667 1 O py Vector 6 Occ=0.000000D+00 E= 2.182378D-01 - MO Center= -3.3D-08, -2.8D-14, -9.2D-01, r^2= 2.1D+00 + MO Center= -3.3D-08, -4.1D-14, -9.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.695946 1 O s 19 -1.120767 3 H s - 17 -1.120767 2 H s 9 -0.557020 1 O pz + 6 1.695946 1 O s 17 -1.120767 2 H s + 19 -1.120767 3 H s 9 -0.557020 1 O pz 5 -0.181391 1 O pz Vector 7 Occ=0.000000D+00 E= 3.549098D-01 - MO Center= 2.7D-08, 3.1D-16, -7.5D-01, r^2= 2.5D+00 + MO Center= 2.7D-08, 9.4D-16, -7.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.290509 3 H s 17 -2.290509 2 H s + 17 -2.290509 2 H s 19 2.290509 3 H s 7 -0.840961 1 O px 3 -0.277443 1 O px Vector 8 Occ=0.000000D+00 E= 1.047247D+00 - MO Center= -1.2D-07, 3.3D-15, 9.5D-02, r^2= 1.2D+00 + MO Center= -1.2D-07, 6.1D-15, 9.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.122723 1 O px 18 -0.793804 3 H s - 16 0.793804 2 H s 12 0.253043 1 O dxz + 7 1.122723 1 O px 16 0.793804 2 H s + 18 -0.793804 3 H s 12 0.253043 1 O dxz 3 -0.192125 1 O px Vector 9 Occ=0.000000D+00 E= 1.094183D+00 - MO Center= 8.3D-08, 1.1D-13, 7.0D-01, r^2= 1.0D+00 + MO Center= 8.3D-08, 7.5D-14, 7.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.145149 1 O pz 6 0.967156 1 O s @@ -157726,13 +158606,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.274586 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.159535D+00 - MO Center= 1.7D-09, 5.8D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.7D-09, 8.6D-15, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038308 1 O py 4 -0.960107 1 O py Vector 11 Occ=0.000000D+00 E= 1.419060D+00 - MO Center= -2.3D-07, -1.5D-13, -4.7D-01, r^2= 1.5D+00 + MO Center= -2.3D-07, -1.2D-13, -4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.249150 1 O s 2 -1.623228 1 O s @@ -157742,32 +158622,32 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.413989 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.489406D+00 - MO Center= -9.7D-08, 2.9D-15, -1.5D-01, r^2= 1.2D+00 + MO Center= -9.7D-08, 1.4D-16, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.494167 3 H s 17 -1.494166 2 H s + 17 -1.494166 2 H s 19 1.494167 3 H s 7 -1.302781 1 O px 3 1.008944 1 O px 16 0.386556 2 H s 18 -0.386553 3 H s 12 0.380439 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.503780D+00 - MO Center= 3.3D-07, 9.4D-14, -9.5D-02, r^2= 7.2D-01 + MO Center= 3.3D-07, 1.3D-13, -9.5D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.912499 1 O s 18 -0.805721 3 H s - 16 -0.805719 2 H s 5 -0.543767 1 O pz + 6 0.912499 1 O s 16 -0.805719 2 H s + 18 -0.805721 3 H s 5 -0.543767 1 O pz 9 -0.520376 1 O pz 15 -0.435025 1 O dzz 13 0.319569 1 O dyy Vector 14 Occ=0.000000D+00 E= 1.979061D+00 - MO Center= 3.2D-09, -1.5D-14, 1.2D-01, r^2= 6.2D-01 + MO Center= 3.2D-09, 2.0D-14, 1.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.006336 1 O dxx 15 -0.519988 1 O dzz 13 -0.460670 1 O dyy 6 -0.203361 1 O s Vector 15 Occ=0.000000D+00 E= 1.984587D+00 - MO Center= 1.3D-09, 3.4D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.3D-09, 1.3D-16, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729059 1 O dyz @@ -157775,13 +158655,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.557703890576 0.000000000000 -0.000000124386 - 0.000000000000 3.947330370352 0.000000000000 - -0.000000124386 0.000000000000 1.389626479775 + 2.557703891473 0.000000000000 -0.000000124390 + 0.000000000000 3.947330371614 0.000000000000 + -0.000000124390 0.000000000000 1.389626480141 Mulliken analysis of the total density -------------------------------------- @@ -157797,17 +158677,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.986066 0.000000 -0.098438 2 2 0 0 -4.145523 0.000000 1.378837 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.082801 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.775552 0.000000 2.287097 NWChem Property Module @@ -157820,21 +158700,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9860656756 A.U. + Dipole moment 0.9860656757 A.U. DMX -0.0000000175 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9860656756 DMZEFC 0.0000000000 + DMZ -0.9860656757 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9860656756 A.U. + Total dipole 0.9860656757 A.U. - Dipole moment 2.5063478926 Debye(s) + Dipole moment 2.5063478928 Debye(s) DMX -0.0000000445 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.5063478926 DMZEFC 0.0000000000 + DMZ -2.5063478928 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.5063478926 DEBYE(S) + Total dipole 2.5063478928 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -157852,8 +158732,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -157867,7 +158747,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 89.4s + Forming initial guess at 174.2s Loading old vectors from job with title : @@ -157875,7 +158755,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 89.4s + Starting SCF solution at 174.2s @@ -157890,63 +158770,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8310836798 1.61D-01 8.41D-02 83.9 - 2 -75.8328044235 6.85D-03 2.92D-03 83.9 - 3 -75.8328078724 1.22D-05 6.83D-06 84.0 - 4 -75.8328078724 2.61D-08 1.30D-08 84.0 + 1 -75.8310836800 1.61D-01 8.41D-02 170.9 + 2 -75.8328044237 6.85D-03 2.92D-03 171.0 + 3 -75.8328078726 1.22D-05 6.83D-06 171.1 + 4 -75.8328078726 2.61D-08 1.30D-08 171.2 Final RHF results ------------------ - Total SCF energy = -75.832807872423 - One-electron energy = -127.283187445518 - Two-electron energy = 39.640289738237 - Nuclear repulsion energy = 11.810089834857 + Total SCF energy = -75.832807872601 + One-electron energy = -127.283187442911 + Two-electron energy = 39.640289737104 + Nuclear repulsion energy = 11.810089833206 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5286 - 2 -1.5313 - 3 -0.7447 - 4 -0.6697 - 5 -0.5268 - 6 0.2259 - 7 0.3556 - 8 1.0452 - 9 1.0956 - 10 1.1601 - 11 1.4401 - 12 1.5083 - 13 1.5889 - 14 1.9458 - 15 1.9917 + 1 -20.5286 + 2 -1.5313 + 3 -0.7447 + 4 -0.6697 + 5 -0.5268 + 6 0.2259 + 7 0.3556 + 8 1.0452 + 9 1.0956 + 10 1.1601 + 11 1.4401 + 12 1.5083 + 13 1.5889 + 14 1.9458 + 15 1.9917 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.531347D+00 - MO Center= 1.2D-08, -5.5D-15, -1.8D-01, r^2= 4.0D-01 + MO Center= 1.2D-08, 6.8D-14, -1.8D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.456527 1 O s 6 0.273275 1 O s - 18 0.201307 3 H s 16 0.201307 2 H s + 16 0.201307 2 H s 18 0.201307 3 H s 1 -0.199732 1 O s 5 -0.195482 1 O pz Vector 3 Occ=2.000000D+00 E=-7.447435D-01 - MO Center= -2.9D-08, -2.0D-14, -7.4D-02, r^2= 6.0D-01 + MO Center= -2.9D-08, -1.6D-14, -7.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.565552 1 O px 7 0.292985 1 O px - 18 0.239936 3 H s 16 -0.239936 2 H s + 16 -0.239936 2 H s 18 0.239936 3 H s Vector 4 Occ=2.000000D+00 E=-6.697387D-01 - MO Center= 8.3D-09, 3.8D-14, 2.9D-01, r^2= 5.5D-01 + MO Center= 8.3D-09, 1.3D-14, 2.9D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.540684 1 O pz 6 0.444899 1 O s @@ -157954,37 +158834,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.150880 2 H s 18 -0.150880 3 H s Vector 5 Occ=2.000000D+00 E=-5.268375D-01 - MO Center= 2.7D-09, -1.3D-13, 8.3D-02, r^2= 6.0D-01 + MO Center= 2.7D-09, -1.5D-13, 8.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643013 1 O py 8 0.506549 1 O py Vector 6 Occ=0.000000D+00 E= 2.258627D-01 - MO Center= -3.2D-08, -2.5D-14, -8.7D-01, r^2= 2.2D+00 + MO Center= -3.2D-08, -3.7D-14, -8.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.772659 1 O s 19 -1.156663 3 H s - 17 -1.156663 2 H s 9 -0.530897 1 O pz + 6 1.772659 1 O s 17 -1.156663 2 H s + 19 -1.156663 3 H s 9 -0.530897 1 O pz 5 -0.165637 1 O pz Vector 7 Occ=0.000000D+00 E= 3.556402D-01 - MO Center= 2.6D-08, 2.5D-16, -7.3D-01, r^2= 2.6D+00 + MO Center= 2.6D-08, 7.8D-16, -7.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.217249 3 H s 17 -2.217249 2 H s + 17 -2.217249 2 H s 19 2.217249 3 H s 7 -0.864002 1 O px 3 -0.272429 1 O px Vector 8 Occ=0.000000D+00 E= 1.045151D+00 - MO Center= -1.2D-07, 4.0D-15, 1.4D-01, r^2= 1.2D+00 + MO Center= -1.2D-07, 7.2D-15, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.250394 1 O px 18 -0.788837 3 H s - 16 0.788837 2 H s 19 -0.221578 3 H s - 17 0.221577 2 H s 12 0.218149 1 O dxz + 7 1.250394 1 O px 16 0.788837 2 H s + 18 -0.788837 3 H s 17 0.221577 2 H s + 19 -0.221578 3 H s 12 0.218149 1 O dxz 3 -0.183518 1 O px Vector 9 Occ=0.000000D+00 E= 1.095593D+00 - MO Center= 9.3D-08, 8.5D-14, 6.6D-01, r^2= 1.0D+00 + MO Center= 9.3D-08, 5.4D-14, 6.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.164778 1 O pz 6 0.842892 1 O s @@ -157994,13 +158874,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.254617 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.160060D+00 - MO Center= 1.6D-09, 6.4D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.6D-09, 1.4D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038474 1 O py 4 -0.959919 1 O py Vector 11 Occ=0.000000D+00 E= 1.440144D+00 - MO Center= -2.2D-07, -1.5D-13, -4.6D-01, r^2= 1.6D+00 + MO Center= -2.2D-07, -1.2D-13, -4.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.427763 1 O s 2 -1.674248 1 O s @@ -158010,32 +158890,32 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.416110 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.508264D+00 - MO Center= 1.3D-07, 2.9D-15, -1.5D-01, r^2= 1.2D+00 + MO Center= 1.3D-07, -1.1D-16, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.439338 3 H s 17 -1.439337 2 H s + 17 -1.439337 2 H s 19 1.439338 3 H s 7 -1.306820 1 O px 3 1.014664 1 O px 12 0.428081 1 O dxz 16 0.372103 2 H s 18 -0.372103 3 H s Vector 13 Occ=0.000000D+00 E= 1.588945D+00 - MO Center= 8.9D-08, 1.1D-13, -8.8D-02, r^2= 7.0D-01 + MO Center= 8.9D-08, 1.5D-13, -8.8D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.825408 1 O s 18 -0.798817 3 H s - 16 -0.798817 2 H s 5 -0.516738 1 O pz + 6 0.825408 1 O s 16 -0.798817 2 H s + 18 -0.798817 3 H s 5 -0.516738 1 O pz 9 -0.480947 1 O pz 13 0.432965 1 O dyy 15 -0.411353 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.945787D+00 - MO Center= 3.8D-09, -5.9D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 3.8D-09, -1.2D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.979467 1 O dxx 15 -0.667719 1 O dzz 13 -0.301874 1 O dyy Vector 15 Occ=0.000000D+00 E= 1.991685D+00 - MO Center= 4.5D-10, 2.4D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 4.5D-10, 2.1D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729240 1 O dyz @@ -158043,13 +158923,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.215231457330 0.000000000000 -0.000000118615 - 0.000000000000 3.800605950428 0.000000000000 - -0.000000118615 0.000000000000 1.585374493098 + 2.215231458186 0.000000000000 -0.000000118619 + 0.000000000000 3.800605951491 0.000000000000 + -0.000000118619 0.000000000000 1.585374493305 Mulliken analysis of the total density -------------------------------------- @@ -158067,15 +158947,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.936270 0.000000 -0.025414 2 2 0 0 -3.953231 0.000000 1.573065 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.047916 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.909436 0.000000 1.980084 NWChem Property Module @@ -158088,21 +158968,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9362699104 A.U. + Dipole moment 0.9362699105 A.U. DMX -0.0000000179 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9362699104 DMZEFC 0.0000000000 + DMZ -0.9362699105 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9362699104 A.U. + Total dipole 0.9362699105 A.U. - Dipole moment 2.3797787255 Debye(s) + Dipole moment 2.3797787258 Debye(s) DMX -0.0000000455 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3797787255 DMZEFC 0.0000000000 + DMZ -2.3797787258 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3797787255 DEBYE(S) + Total dipole 2.3797787258 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -158120,8 +159000,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -158135,7 +159015,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 89.6s + Forming initial guess at 174.5s Loading old vectors from job with title : @@ -158143,7 +159023,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 89.6s + Starting SCF solution at 174.5s @@ -158158,100 +159038,100 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8244167374 1.46D-01 7.80D-02 84.0 - 2 -75.8258293960 5.98D-03 3.07D-03 84.1 - 3 -75.8258320385 1.02D-05 5.61D-06 84.1 - 4 -75.8258320385 1.91D-08 8.03D-09 84.1 + 1 -75.8244167376 1.46D-01 7.80D-02 171.2 + 2 -75.8258293961 5.98D-03 3.07D-03 171.3 + 3 -75.8258320387 1.02D-05 5.61D-06 171.4 + 4 -75.8258320387 1.91D-08 8.03D-09 171.4 Final RHF results ------------------ - Total SCF energy = -75.825832038537 - One-electron energy = -127.601440091059 - Two-electron energy = 39.787733561657 - Nuclear repulsion energy = 11.987874490864 + Total SCF energy = -75.825832038691 + One-electron energy = -127.601440088888 + Two-electron energy = 39.787733560708 + Nuclear repulsion energy = 11.987874489490 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5234 - 2 -1.5268 - 3 -0.7814 - 4 -0.6549 - 5 -0.5265 - 6 0.2329 - 7 0.3549 - 8 1.0531 - 9 1.0979 - 10 1.1605 - 11 1.4581 - 12 1.5266 - 13 1.6356 - 14 1.9227 - 15 2.0006 + 1 -20.5234 + 2 -1.5268 + 3 -0.7814 + 4 -0.6549 + 5 -0.5265 + 6 0.2329 + 7 0.3549 + 8 1.0531 + 9 1.0979 + 10 1.1605 + 11 1.4581 + 12 1.5266 + 13 1.6356 + 14 1.9227 + 15 2.0006 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.526822D+00 - MO Center= 1.5D-08, -3.1D-15, -1.6D-01, r^2= 4.1D-01 + MO Center= 1.5D-08, 7.0D-14, -1.6D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.462278 1 O s 6 0.273180 1 O s - 1 -0.202757 1 O s 18 0.200963 3 H s - 16 0.200963 2 H s 5 -0.188846 1 O pz + 1 -0.202757 1 O s 16 0.200963 2 H s + 18 0.200963 3 H s 5 -0.188846 1 O pz Vector 3 Occ=2.000000D+00 E=-7.813743D-01 - MO Center= -2.8D-08, -2.0D-14, -7.5D-02, r^2= 5.9D-01 + MO Center= -2.8D-08, -1.6D-14, -7.5D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.563156 1 O px 7 0.275053 1 O px - 18 0.247445 3 H s 16 -0.247445 2 H s + 16 -0.247445 2 H s 18 0.247445 3 H s Vector 4 Occ=2.000000D+00 E=-6.548546D-01 - MO Center= 4.8D-09, 3.1D-14, 2.9D-01, r^2= 5.4D-01 + MO Center= 4.8D-09, 4.5D-15, 2.9D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.554571 1 O pz 6 0.421235 1 O s 9 0.341995 1 O pz 2 0.214022 1 O s Vector 5 Occ=2.000000D+00 E=-5.265452D-01 - MO Center= 2.8D-09, -1.3D-13, 8.0D-02, r^2= 6.0D-01 + MO Center= 2.8D-09, -1.4D-13, 8.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643242 1 O py 8 0.506457 1 O py Vector 6 Occ=0.000000D+00 E= 2.328802D-01 - MO Center= -3.3D-08, -2.2D-14, -8.2D-01, r^2= 2.3D+00 + MO Center= -3.3D-08, -3.3D-14, -8.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.840901 1 O s 19 -1.189271 3 H s - 17 -1.189271 2 H s 9 -0.502262 1 O pz + 6 1.840901 1 O s 17 -1.189271 2 H s + 19 -1.189271 3 H s 9 -0.502262 1 O pz 5 -0.151749 1 O pz Vector 7 Occ=0.000000D+00 E= 3.548972D-01 - MO Center= 2.6D-08, 1.9D-16, -7.0D-01, r^2= 2.7D+00 + MO Center= 2.6D-08, 6.1D-16, -7.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.152055 3 H s 17 -2.152054 2 H s + 17 -2.152054 2 H s 19 2.152055 3 H s 7 -0.885385 1 O px 3 -0.266640 1 O px Vector 8 Occ=0.000000D+00 E= 1.053141D+00 - MO Center= -1.4D-07, 4.7D-15, 1.9D-01, r^2= 1.2D+00 + MO Center= -1.4D-07, 8.4D-15, 1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.394100 1 O px 18 -0.785486 3 H s - 16 0.785486 2 H s 19 -0.368466 3 H s - 17 0.368466 2 H s 12 0.191284 1 O dxz + 7 1.394100 1 O px 16 0.785486 2 H s + 18 -0.785486 3 H s 17 0.368466 2 H s + 19 -0.368466 3 H s 12 0.191284 1 O dxz 3 -0.185443 1 O px Vector 9 Occ=0.000000D+00 E= 1.097914D+00 - MO Center= 1.1D-07, 5.9D-14, 6.2D-01, r^2= 1.1D+00 + MO Center= 1.1D-07, 3.0D-14, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.177152 1 O pz 5 -0.729934 1 O pz @@ -158261,48 +159141,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.237211 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.160509D+00 - MO Center= 1.4D-09, 8.0D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.4D-09, 3.3D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038613 1 O py 4 -0.959753 1 O py Vector 11 Occ=0.000000D+00 E= 1.458121D+00 - MO Center= -1.9D-07, -1.5D-13, -4.4D-01, r^2= 1.6D+00 + MO Center= -1.9D-07, -1.2D-13, -4.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.598999 1 O s 2 -1.710417 1 O s 9 -1.269029 1 O pz 17 -1.195788 2 H s 19 -1.195788 3 H s 10 -0.521758 1 O dxx 15 -0.489108 1 O dzz 5 0.407507 1 O pz - 13 -0.406657 1 O dyy 18 -0.170036 3 H s + 13 -0.406657 1 O dyy 16 -0.170036 2 H s Vector 12 Occ=0.000000D+00 E= 1.526636D+00 - MO Center= 8.1D-08, 3.0D-15, -1.5D-01, r^2= 1.2D+00 + MO Center= 8.1D-08, 2.3D-16, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.386730 3 H s 17 -1.386730 2 H s + 17 -1.386730 2 H s 19 1.386730 3 H s 7 -1.302368 1 O px 3 1.016320 1 O px 12 0.482466 1 O dxz 16 0.361913 2 H s 18 -0.361912 3 H s Vector 13 Occ=0.000000D+00 E= 1.635607D+00 - MO Center= 9.9D-08, 1.1D-13, -1.1D-01, r^2= 6.8D-01 + MO Center= 9.9D-08, 1.5D-13, -1.1D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.797251 3 H s 16 0.797250 2 H s + 16 0.797250 2 H s 18 0.797251 3 H s 6 -0.614230 1 O s 13 -0.524793 1 O dyy 5 0.512669 1 O pz 9 0.388249 1 O pz 15 0.268522 1 O dzz 2 -0.231515 1 O s 10 0.216342 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.922747D+00 - MO Center= 3.4D-09, -3.0D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.4D-09, 4.8D-17, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.894094 1 O dxx 15 -0.832760 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.000572D+00 - MO Center= -5.1D-09, 2.5D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -5.1D-09, 2.4D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729470 1 O dyz @@ -158310,13 +159190,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.897364159529 0.000000000000 -0.000000112981 - 0.000000000000 3.691380391736 0.000000000000 - -0.000000112981 0.000000000000 1.794016232207 + 1.897364160342 0.000000000000 -0.000000112985 + 0.000000000000 3.691380392574 0.000000000000 + -0.000000112985 0.000000000000 1.794016232232 Mulliken analysis of the total density -------------------------------------- @@ -158334,15 +159214,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.884926 0.000000 0.047610 2 2 0 0 -3.766413 0.000000 1.780087 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.017474 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.039839 0.000000 1.696130 NWChem Property Module @@ -158355,21 +159235,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8849257055 A.U. + Dipole moment 0.8849257056 A.U. DMX -0.0000000186 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8849257055 DMZEFC 0.0000000000 + DMZ -0.8849257056 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8849257055 A.U. + Total dipole 0.8849257056 A.U. - Dipole moment 2.2492737877 Debye(s) + Dipole moment 2.2492737880 Debye(s) DMX -0.0000000472 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2492737877 DMZEFC 0.0000000000 + DMZ -2.2492737880 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2492737877 DEBYE(S) + Total dipole 2.2492737880 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -158387,8 +159267,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -158402,7 +159282,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 89.7s + Forming initial guess at 174.7s Loading old vectors from job with title : @@ -158410,7 +159290,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 89.7s + Starting SCF solution at 174.7s @@ -158425,99 +159305,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8174684214 1.36D-01 7.12D-02 84.2 - 2 -75.8186706806 6.02D-03 3.47D-03 84.2 - 3 -75.8186732964 9.14D-06 4.04D-06 84.2 - 4 -75.8186732964 8.27D-08 5.28D-08 84.3 + 1 -75.8174684215 1.36D-01 7.12D-02 171.5 + 2 -75.8186706807 6.02D-03 3.47D-03 171.5 + 3 -75.8186732966 9.14D-06 4.04D-06 171.6 + 4 -75.8186732966 8.27D-08 5.28D-08 171.7 Final RHF results ------------------ - Total SCF energy = -75.818673296444 - One-electron energy = -127.836517324535 - Two-electron energy = 39.898167580896 - Nuclear repulsion energy = 12.119676447195 + Total SCF energy = -75.818673296562 + One-electron energy = -127.836517322930 + Two-electron energy = 39.898167580189 + Nuclear repulsion energy = 12.119676446179 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5190 - 2 -1.5198 - 3 -0.8165 - 4 -0.6390 - 5 -0.5259 - 6 0.2392 - 7 0.3528 - 8 1.0711 - 9 1.1013 - 10 1.1609 - 11 1.4690 - 12 1.5439 - 13 1.6310 - 14 1.9269 - 15 1.9947 + 1 -20.5190 + 2 -1.5198 + 3 -0.8165 + 4 -0.6390 + 5 -0.5259 + 6 0.2392 + 7 0.3528 + 8 1.0711 + 9 1.1013 + 10 1.1609 + 11 1.4690 + 12 1.5439 + 13 1.6310 + 14 1.9269 + 15 1.9947 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.519760D+00 - MO Center= 1.7D-08, -6.1D-16, -1.4D-01, r^2= 4.1D-01 + MO Center= 1.7D-08, 7.2D-14, -1.4D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467183 1 O s 6 0.278003 1 O s - 1 -0.205701 1 O s 18 0.199723 3 H s - 16 0.199723 2 H s 5 -0.179233 1 O pz + 1 -0.205701 1 O s 16 0.199723 2 H s + 18 0.199723 3 H s 5 -0.179233 1 O pz Vector 3 Occ=2.000000D+00 E=-8.164825D-01 - MO Center= -2.8D-08, -2.0D-14, -7.4D-02, r^2= 5.7D-01 + MO Center= -2.8D-08, -1.6D-14, -7.4D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.561305 1 O px 7 0.257200 1 O px - 18 0.254061 3 H s 16 -0.254061 2 H s + 16 -0.254061 2 H s 18 0.254061 3 H s Vector 4 Occ=2.000000D+00 E=-6.389599D-01 - MO Center= 3.0D-09, 2.4D-14, 2.9D-01, r^2= 5.4D-01 + MO Center= 3.0D-09, -5.5D-15, 2.9D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.566984 1 O pz 6 0.397240 1 O s 9 0.359514 1 O pz 2 0.199627 1 O s Vector 5 Occ=2.000000D+00 E=-5.258641D-01 - MO Center= 2.8D-09, -1.2D-13, 7.7D-02, r^2= 6.0D-01 + MO Center= 2.8D-09, -1.4D-13, 7.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643395 1 O py 8 0.506479 1 O py Vector 6 Occ=0.000000D+00 E= 2.392065D-01 - MO Center= -3.4D-08, -2.0D-14, -7.5D-01, r^2= 2.4D+00 + MO Center= -3.4D-08, -3.0D-14, -7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.899082 1 O s 19 -1.217856 3 H s - 17 -1.217856 2 H s 9 -0.471165 1 O pz + 6 1.899082 1 O s 17 -1.217856 2 H s + 19 -1.217856 3 H s 9 -0.471165 1 O pz Vector 7 Occ=0.000000D+00 E= 3.528351D-01 - MO Center= 2.6D-08, 1.5D-16, -6.6D-01, r^2= 2.8D+00 + MO Center= 2.6D-08, 4.7D-16, -6.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.093141 3 H s 17 -2.093140 2 H s + 17 -2.093140 2 H s 19 2.093141 3 H s 7 -0.906304 1 O px 3 -0.260707 1 O px Vector 8 Occ=0.000000D+00 E= 1.071118D+00 - MO Center= -1.9D-07, 5.7D-15, 2.4D-01, r^2= 1.2D+00 + MO Center= -1.9D-07, 9.8D-15, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.548492 1 O px 18 -0.781611 3 H s - 16 0.781611 2 H s 19 -0.515013 3 H s - 17 0.515013 2 H s 3 -0.197980 1 O px + 7 1.548492 1 O px 16 0.781611 2 H s + 18 -0.781611 3 H s 17 0.515013 2 H s + 19 -0.515013 3 H s 3 -0.197980 1 O px 12 0.176926 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.101298D+00 - MO Center= 1.7D-07, 3.4D-14, 5.6D-01, r^2= 1.1D+00 + MO Center= 1.7D-07, 6.2D-15, 5.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.184084 1 O pz 5 -0.749003 1 O pz @@ -158527,49 +159407,49 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.220952 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.160926D+00 - MO Center= 1.3D-09, 1.0D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-09, 6.1D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038678 1 O py 4 -0.959672 1 O py Vector 11 Occ=0.000000D+00 E= 1.469036D+00 - MO Center= -1.1D-07, -1.5D-13, -4.0D-01, r^2= 1.6D+00 + MO Center= -1.1D-07, -1.2D-13, -4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.741727 1 O s 2 -1.710844 1 O s 17 -1.212076 2 H s 19 -1.212076 3 H s 9 -1.202362 1 O pz 10 -0.584684 1 O dxx 15 -0.476355 1 O dzz 13 -0.375220 1 O dyy - 5 0.317266 1 O pz 18 -0.239800 3 H s + 5 0.317266 1 O pz 16 -0.239800 2 H s Vector 12 Occ=0.000000D+00 E= 1.543855D+00 - MO Center= -9.8D-08, 3.4D-15, -1.5D-01, r^2= 1.1D+00 + MO Center= -9.8D-08, 4.5D-16, -1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.333529 3 H s 17 -1.333529 2 H s + 17 -1.333529 2 H s 19 1.333529 3 H s 7 -1.287901 1 O px 3 1.014212 1 O px 12 0.539274 1 O dxz 16 0.356248 2 H s 18 -0.356248 3 H s Vector 13 Occ=0.000000D+00 E= 1.631019D+00 - MO Center= 2.0D-07, 1.0D-13, -1.6D-01, r^2= 6.9D-01 + MO Center= 2.0D-07, 1.3D-13, -1.6D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.774914 3 H s 16 0.774913 2 H s + 16 0.774913 2 H s 18 0.774914 3 H s 13 -0.550666 1 O dyy 5 0.529594 1 O pz 2 -0.440846 1 O s 10 0.330108 1 O dxx - 19 -0.220987 3 H s 17 -0.220986 2 H s + 17 -0.220986 2 H s 19 -0.220987 3 H s 9 0.202750 1 O pz Vector 14 Occ=0.000000D+00 E= 1.926940D+00 - MO Center= 1.8D-09, 1.1D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.8D-09, 1.6D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.948050 1 O dzz 10 -0.739201 1 O dxx 6 -0.184218 1 O s 13 -0.182949 1 O dyy Vector 15 Occ=0.000000D+00 E= 1.994654D+00 - MO Center= -9.3D-10, 1.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -9.3D-10, 6.1D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -158581,9 +159461,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.604101997173 0.000000000000 -0.000000107483 - 0.000000000000 3.619653694277 0.000000000000 - -0.000000107483 0.000000000000 2.015551697104 + 1.604101997939 0.000000000000 -0.000000107487 + 0.000000000000 3.619653694863 0.000000000000 + -0.000000107487 0.000000000000 2.015551696924 Mulliken analysis of the total density -------------------------------------- @@ -158601,15 +159481,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.832768 0.000000 0.120634 2 2 0 0 -3.587235 0.000000 1.999902 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.993072 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.167040 0.000000 1.435234 NWChem Property Module @@ -158624,19 +159504,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8327683425 A.U. + Dipole moment 0.8327683426 A.U. DMX -0.0000000194 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8327683425 DMZEFC 0.0000000000 + DMZ -0.8327683426 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8327683425 A.U. + Total dipole 0.8327683426 A.U. - Dipole moment 2.1167019923 Debye(s) - DMX -0.0000000492 DMXEFC 0.0000000000 + Dipole moment 2.1167019926 Debye(s) + DMX -0.0000000493 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1167019923 DMZEFC 0.0000000000 + DMZ -2.1167019926 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1167019923 DEBYE(S) + Total dipole 2.1167019926 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -158654,8 +159534,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -158669,7 +159549,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 89.9s + Forming initial guess at 175.0s Loading old vectors from job with title : @@ -158677,7 +159557,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 89.9s + Starting SCF solution at 175.0s @@ -158692,99 +159572,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8121989189 1.33D-01 6.10D-02 84.3 - 2 -75.8132929420 6.37D-03 3.55D-03 84.3 - 3 -75.8132957466 7.56D-06 3.14D-06 84.4 - 4 -75.8132957466 6.51D-08 2.68D-08 84.4 + 1 -75.8121989189 1.33D-01 6.10D-02 171.8 + 2 -75.8132929421 6.37D-03 3.55D-03 171.8 + 3 -75.8132957467 7.56D-06 3.14D-06 171.9 + 4 -75.8132957467 6.51D-08 2.68D-08 172.0 Final RHF results ------------------ - Total SCF energy = -75.813295746607 - One-electron energy = -127.979287936378 - Two-electron energy = 39.968177580768 - Nuclear repulsion energy = 12.197814609002 + Total SCF energy = -75.813295746678 + One-electron energy = -127.979287935454 + Two-electron energy = 39.968177580351 + Nuclear repulsion energy = 12.197814608424 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5155 - 2 -1.5104 - 3 -0.8486 - 4 -0.6222 - 5 -0.5248 - 6 0.2448 - 7 0.3497 - 8 1.0991 - 9 1.1055 - 10 1.1614 - 11 1.4642 - 12 1.5595 - 13 1.5930 - 14 1.9535 - 15 1.9817 + 1 -20.5155 + 2 -1.5104 + 3 -0.8486 + 4 -0.6222 + 5 -0.5248 + 6 0.2448 + 7 0.3497 + 8 1.0991 + 9 1.1055 + 10 1.1614 + 11 1.4642 + 12 1.5595 + 13 1.5930 + 14 1.9535 + 15 1.9817 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.510439D+00 - MO Center= 1.9D-08, 2.0D-15, -1.3D-01, r^2= 4.2D-01 + MO Center= 1.9D-08, 7.4D-14, -1.3D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471247 1 O s 6 0.287767 1 O s - 1 -0.208449 1 O s 18 0.197224 3 H s - 16 0.197224 2 H s 5 -0.166967 1 O pz + 1 -0.208449 1 O s 16 0.197224 2 H s + 18 0.197224 3 H s 5 -0.166967 1 O pz Vector 3 Occ=2.000000D+00 E=-8.485663D-01 - MO Center= -2.9D-08, -1.9D-14, -7.0D-02, r^2= 5.7D-01 + MO Center= -2.9D-08, -1.6D-14, -7.0D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.559645 1 O px 18 0.260235 3 H s - 16 -0.260235 2 H s 7 0.239440 1 O px + 3 0.559645 1 O px 16 -0.260235 2 H s + 18 0.260235 3 H s 7 0.239440 1 O px Vector 4 Occ=2.000000D+00 E=-6.221957D-01 - MO Center= 1.9D-09, 1.4D-14, 2.8D-01, r^2= 5.4D-01 + MO Center= 1.9D-09, -1.7D-14, 2.8D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.578131 1 O pz 9 0.377032 1 O pz 6 0.372141 1 O s 2 0.184579 1 O s Vector 5 Occ=2.000000D+00 E=-5.247753D-01 - MO Center= 2.9D-09, -1.2D-13, 7.4D-02, r^2= 6.0D-01 + MO Center= 2.9D-09, -1.4D-13, 7.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643392 1 O py 8 0.506690 1 O py Vector 6 Occ=0.000000D+00 E= 2.447935D-01 - MO Center= -3.6D-08, -1.8D-14, -6.9D-01, r^2= 2.5D+00 + MO Center= -3.6D-08, -2.9D-14, -6.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.945866 1 O s 19 -1.241689 3 H s - 17 -1.241689 2 H s 9 -0.437854 1 O pz + 6 1.945866 1 O s 17 -1.241689 2 H s + 19 -1.241689 3 H s 9 -0.437854 1 O pz Vector 7 Occ=0.000000D+00 E= 3.497404D-01 - MO Center= 2.8D-08, 1.1D-16, -6.2D-01, r^2= 2.8D+00 + MO Center= 2.8D-08, 3.4D-16, -6.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.039319 3 H s 17 -2.039319 2 H s + 17 -2.039319 2 H s 19 2.039319 3 H s 7 -0.927362 1 O px 3 -0.255087 1 O px Vector 8 Occ=0.000000D+00 E= 1.099060D+00 - MO Center= -7.9D-07, 6.6D-15, 2.8D-01, r^2= 1.2D+00 + MO Center= -7.9D-07, 1.1D-14, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.707740 1 O px 18 -0.774380 3 H s - 16 0.774379 2 H s 19 -0.657149 3 H s - 17 0.657149 2 H s 3 -0.221928 1 O px + 7 1.707740 1 O px 16 0.774379 2 H s + 18 -0.774380 3 H s 17 0.657149 2 H s + 19 -0.657149 3 H s 3 -0.221928 1 O px 12 0.179258 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.105516D+00 - MO Center= 7.7D-07, 7.5D-15, 5.0D-01, r^2= 1.1D+00 + MO Center= 7.7D-07, -1.8D-14, 5.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.187817 1 O pz 5 -0.765049 1 O pz @@ -158794,23 +159674,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.204605 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.161367D+00 - MO Center= 1.2D-09, 1.4D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.2D-09, 9.9D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038634 1 O py 4 -0.959726 1 O py Vector 11 Occ=0.000000D+00 E= 1.464174D+00 - MO Center= 9.1D-09, -1.4D-13, -3.2D-01, r^2= 1.6D+00 + MO Center= 9.1D-09, -1.0D-13, -3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.689783 1 O s 2 -1.584778 1 O s - 19 -1.140829 3 H s 17 -1.140829 2 H s + 17 -1.140829 2 H s 19 -1.140829 3 H s 9 -1.087491 1 O pz 10 -0.672937 1 O dxx - 15 -0.414847 1 O dzz 18 -0.395856 3 H s - 16 -0.395856 2 H s 13 -0.290634 1 O dyy + 15 -0.414847 1 O dzz 16 -0.395856 2 H s + 18 -0.395856 3 H s 13 -0.290634 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.559535D+00 - MO Center= -8.3D-07, 3.2D-15, -1.4D-01, r^2= 1.1D+00 + MO Center= -8.3D-07, 2.5D-16, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.277063 2 H s 19 -1.277062 3 H s @@ -158819,24 +159699,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.356627 3 H s Vector 13 Occ=0.000000D+00 E= 1.592983D+00 - MO Center= 8.1D-07, 7.3D-14, -2.2D-01, r^2= 8.1D-01 + MO Center= 8.1D-07, 8.9D-14, -2.2D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.087730 1 O s 2 -0.856646 1 O s - 18 0.694929 3 H s 16 0.694929 2 H s + 16 0.694929 2 H s 18 0.694929 3 H s 5 0.566486 1 O pz 13 -0.557472 1 O dyy - 19 -0.521552 3 H s 17 -0.521549 2 H s + 17 -0.521549 2 H s 19 -0.521552 3 H s 10 0.246581 1 O dxx 15 -0.237005 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.953491D+00 - MO Center= 1.2D-09, 2.5D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.2D-09, 3.2D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.987632 1 O dzz 10 -0.583384 1 O dxx 13 -0.383592 1 O dyy 6 -0.250768 1 O s Vector 15 Occ=0.000000D+00 E= 1.981674D+00 - MO Center= 9.8D-10, 1.0D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 9.8D-10, 4.9D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -158848,9 +159728,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.335444970262 0.000000000000 -0.000000102122 - 0.000000000000 3.585425858050 0.000000000000 - -0.000000102122 0.000000000000 2.249980887787 + 1.335444970978 0.000000000000 -0.000000102126 + 0.000000000000 3.585425858357 0.000000000000 + -0.000000102126 0.000000000000 2.249980887379 Mulliken analysis of the total density -------------------------------------- @@ -158868,15 +159748,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.779692 0.000000 0.193658 2 2 0 0 -3.416313 0.000000 2.232511 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.975833 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.291601 0.000000 1.197398 NWChem Property Module @@ -158891,19 +159771,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7796915726 A.U. + Dipole moment 0.7796915727 A.U. DMX -0.0000000203 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7796915726 DMZEFC 0.0000000000 + DMZ -0.7796915727 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7796915726 A.U. + Total dipole 0.7796915727 A.U. - Dipole moment 1.9817932802 Debye(s) + Dipole moment 1.9817932805 Debye(s) DMX -0.0000000515 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9817932802 DMZEFC 0.0000000000 + DMZ -1.9817932805 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9817932802 DEBYE(S) + Total dipole 1.9817932805 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -158921,8 +159801,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -158936,7 +159816,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 90.0s + Forming initial guess at 175.3s Loading old vectors from job with title : @@ -158944,7 +159824,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 90.0s + Starting SCF solution at 175.3s @@ -158959,125 +159839,125 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8103356785 1.35D-01 4.98D-02 84.4 - 2 -75.8114131257 5.73D-03 2.70D-03 84.4 - 3 -75.8114152151 6.83D-06 3.83D-06 84.5 - 4 -75.8114152152 4.04D-08 2.57D-08 84.5 + 1 -75.8103356785 1.35D-01 4.98D-02 172.0 + 2 -75.8114131257 5.73D-03 2.70D-03 172.1 + 3 -75.8114152152 6.83D-06 3.83D-06 172.2 + 4 -75.8114152152 4.04D-08 2.57D-08 172.2 Final RHF results ------------------ - Total SCF energy = -75.811415215153 - One-electron energy = -128.024370241346 - Two-electron energy = 39.996025905709 - Nuclear repulsion energy = 12.216929120484 + Total SCF energy = -75.811415215166 + One-electron energy = -128.024370241188 + Two-electron energy = 39.996025905633 + Nuclear repulsion energy = 12.216929120389 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5127 - 2 -1.4992 - 3 -0.8762 - 4 -0.6048 - 5 -0.5232 - 6 0.2496 - 7 0.3460 - 8 1.1101 - 9 1.1367 - 10 1.1619 - 11 1.4276 - 12 1.5606 - 13 1.5736 - 14 1.9694 - 15 1.9854 + 1 -20.5127 + 2 -1.4992 + 3 -0.8762 + 4 -0.6048 + 5 -0.5232 + 6 0.2496 + 7 0.3460 + 8 1.1101 + 9 1.1367 + 10 1.1619 + 11 1.4276 + 12 1.5606 + 13 1.5736 + 14 1.9694 + 15 1.9854 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.499182D+00 - MO Center= 2.1D-08, 4.8D-15, -1.1D-01, r^2= 4.3D-01 + MO Center= 2.1D-08, 7.7D-14, -1.1D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474566 1 O s 6 0.301686 1 O s - 1 -0.210879 1 O s 18 0.193264 3 H s - 16 0.193264 2 H s 5 -0.152461 1 O pz + 1 -0.210879 1 O s 16 0.193264 2 H s + 18 0.193264 3 H s 5 -0.152461 1 O pz Vector 3 Occ=2.000000D+00 E=-8.762140D-01 - MO Center= -2.9D-08, -1.9D-14, -6.4D-02, r^2= 5.6D-01 + MO Center= -2.9D-08, -1.5D-14, -6.4D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.557877 1 O px 18 0.266161 3 H s - 16 -0.266161 2 H s 7 0.222069 1 O px + 3 0.557877 1 O px 16 -0.266161 2 H s + 18 0.266161 3 H s 7 0.222069 1 O px Vector 4 Occ=2.000000D+00 E=-6.048351D-01 - MO Center= 1.1D-09, 3.6D-15, 2.7D-01, r^2= 5.5D-01 + MO Center= 1.1D-09, -3.1D-14, 2.7D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.588171 1 O pz 9 0.395018 1 O pz 6 0.345271 1 O s 2 0.168852 1 O s Vector 5 Occ=2.000000D+00 E=-5.232399D-01 - MO Center= 2.9D-09, -1.2D-13, 7.1D-02, r^2= 6.0D-01 + MO Center= 2.9D-09, -1.3D-13, 7.1D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643163 1 O py 8 0.507155 1 O py Vector 6 Occ=0.000000D+00 E= 2.495811D-01 - MO Center= -4.0D-08, -1.6D-14, -6.1D-01, r^2= 2.6D+00 + MO Center= -4.0D-08, -2.9D-14, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.980300 1 O s 17 -1.260095 2 H s 19 -1.260095 3 H s 9 -0.402653 1 O pz Vector 7 Occ=0.000000D+00 E= 3.459601D-01 - MO Center= 3.2D-08, 8.1D-17, -5.8D-01, r^2= 2.9D+00 + MO Center= 3.2D-08, 2.6D-16, -5.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.989488 3 H s 17 -1.989488 2 H s + 17 -1.989488 2 H s 19 1.989488 3 H s 7 -0.948333 1 O px 3 -0.250061 1 O px Vector 8 Occ=0.000000D+00 E= 1.110106D+00 - MO Center= -1.7D-07, -1.8D-14, 4.2D-01, r^2= 1.2D+00 + MO Center= -1.7D-07, -3.8D-14, 4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.189835 1 O pz 5 -0.777117 1 O pz - 2 -0.450506 1 O s 18 0.355874 3 H s - 16 0.355873 2 H s 6 0.338708 1 O s + 2 -0.450506 1 O s 16 0.355873 2 H s + 18 0.355874 3 H s 6 0.338708 1 O s 15 -0.213750 1 O dzz 10 -0.190767 1 O dxx 13 -0.187152 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.136714D+00 - MO Center= 1.5D-07, 7.9D-15, 3.1D-01, r^2= 1.3D+00 + MO Center= 1.5D-07, 1.3D-14, 3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.866262 1 O px 19 -0.791815 3 H s - 17 0.791815 2 H s 16 0.761240 2 H s + 7 1.866262 1 O px 17 0.791815 2 H s + 19 -0.791815 3 H s 16 0.761240 2 H s 18 -0.761240 3 H s 3 -0.258592 1 O px 12 0.199984 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.161907D+00 - MO Center= 1.0D-09, 1.8D-13, 9.7D-02, r^2= 1.1D+00 + MO Center= 1.0D-09, 1.5D-13, 9.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038454 1 O py 4 -0.959954 1 O py Vector 11 Occ=0.000000D+00 E= 1.427587D+00 - MO Center= 5.4D-08, -9.9D-14, -1.9D-01, r^2= 1.3D+00 + MO Center= 5.4D-08, -5.9D-14, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.037552 1 O s 2 -1.205775 1 O s - 19 -0.881377 3 H s 17 -0.881376 2 H s + 17 -0.881376 2 H s 19 -0.881377 3 H s 9 -0.827590 1 O pz 10 -0.708899 1 O dxx 16 -0.592478 2 H s 18 -0.592478 3 H s 15 -0.270870 1 O dzz 13 -0.153300 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.560601D+00 - MO Center= -2.7D-06, 9.3D-15, -3.0D-01, r^2= 1.1D+00 + MO Center= -2.7D-06, 1.3D-14, -3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.699309 1 O s 2 -1.377254 1 O s @@ -159087,27 +159967,27 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.476275 1 O pz 15 -0.425549 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.573581D+00 - MO Center= 2.6D-06, 3.3D-15, -1.4D-01, r^2= 1.1D+00 + MO Center= 2.6D-06, 1.8D-16, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.214094 3 H s 17 -1.214089 2 H s - 7 -1.213677 1 O px 3 0.999737 1 O px - 12 0.644937 1 O dxz 18 -0.365275 3 H s - 16 0.365273 2 H s + 7 -1.213677 1 O px 17 -1.214089 2 H s + 19 1.214094 3 H s 3 0.999737 1 O px + 12 0.644937 1 O dxz 16 0.365273 2 H s + 18 -0.365275 3 H s Vector 14 Occ=0.000000D+00 E= 1.969379D+00 - MO Center= 1.4D-09, 9.2D-15, 9.7D-02, r^2= 6.1D-01 + MO Center= 1.4D-09, 3.4D-15, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 1.985428D+00 - MO Center= 1.1D-09, 3.3D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.1D-09, 3.9D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.992344 1 O dzz 13 -0.522685 1 O dyy 10 -0.459205 1 O dxx 6 -0.238419 1 O s - 18 0.150963 3 H s 16 0.150963 2 H s + 16 0.150963 2 H s 18 0.150963 3 H s center of mass @@ -159116,9 +159996,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.091393078797 0.000000000000 -0.000000096896 - 0.000000000000 3.588696883055 0.000000000000 - -0.000000096896 0.000000000000 2.497303804258 + 1.091393079063 0.000000000000 -0.000000096900 + 0.000000000000 3.588696883095 0.000000000000 + -0.000000096900 0.000000000000 2.497303804032 Mulliken analysis of the total density -------------------------------------- @@ -159136,15 +160016,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.725044 0.000000 0.266682 2 2 0 0 -3.253121 0.000000 2.477914 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.966611 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.413796 0.000000 0.982621 NWChem Property Module @@ -159159,19 +160039,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7250435769 A.U. + Dipole moment 0.7250435770 A.U. DMX -0.0000000212 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7250435769 DMZEFC 0.0000000000 + DMZ -0.7250435770 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7250435769 A.U. + Total dipole 0.7250435770 A.U. - Dipole moment 1.8428908803 Debye(s) + Dipole moment 1.8428908804 Debye(s) DMX -0.0000000539 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8428908803 DMZEFC 0.0000000000 + DMZ -1.8428908804 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8428908803 DEBYE(S) + Total dipole 1.8428908804 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -159189,8 +160069,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -159204,7 +160084,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 90.1s + Forming initial guess at 175.5s Loading old vectors from job with title : @@ -159212,7 +160092,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 90.1s + Starting SCF solution at 175.5s @@ -159227,124 +160107,124 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8130908187 1.40D-01 5.76D-02 84.6 - 2 -75.8142191784 3.05D-03 1.52D-03 84.6 - 3 -75.8142198470 5.08D-06 2.74D-06 84.6 - 4 -75.8142198470 6.84D-08 3.38D-08 84.6 + 1 -75.8130908187 1.40D-01 5.76D-02 172.3 + 2 -75.8142191784 3.05D-03 1.52D-03 172.3 + 3 -75.8142198470 5.08D-06 2.74D-06 172.4 + 4 -75.8142198470 6.84D-08 3.38D-08 172.5 Final RHF results ------------------ - Total SCF energy = -75.814219847045 - One-electron energy = -127.970581702677 - Two-electron energy = 39.981808099869 - Nuclear repulsion energy = 12.174553755763 + Total SCF energy = -75.814219847003 + One-electron energy = -127.970581703188 + Two-electron energy = 39.981808100076 + Nuclear repulsion energy = 12.174553756109 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5105 - 2 -1.4863 - 3 -0.8982 - 4 -0.5873 - 5 -0.5212 - 6 0.2535 - 7 0.3418 - 8 1.1143 - 9 1.1626 - 10 1.1833 - 11 1.3624 - 12 1.5459 - 13 1.5862 - 14 1.9583 - 15 2.0142 + 1 -20.5105 + 2 -1.4863 + 3 -0.8982 + 4 -0.5873 + 5 -0.5212 + 6 0.2535 + 7 0.3418 + 8 1.1143 + 9 1.1626 + 10 1.1833 + 11 1.3624 + 12 1.5459 + 13 1.5862 + 14 1.9583 + 15 2.0142 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.486321D+00 - MO Center= 2.3D-08, 7.7D-15, -8.9D-02, r^2= 4.4D-01 + MO Center= 2.3D-08, 8.0D-14, -8.9D-02, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477259 1 O s 6 0.318423 1 O s - 1 -0.212874 1 O s 18 0.187759 3 H s - 16 0.187759 2 H s + 1 -0.212874 1 O s 16 0.187759 2 H s + 18 0.187759 3 H s Vector 3 Occ=2.000000D+00 E=-8.982350D-01 - MO Center= -3.0D-08, -1.9D-14, -5.6D-02, r^2= 5.6D-01 + MO Center= -3.0D-08, -1.5D-14, -5.6D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.555805 1 O px 18 0.271672 3 H s - 16 -0.271672 2 H s 7 0.205891 1 O px + 3 0.555805 1 O px 16 -0.271672 2 H s + 18 0.271672 3 H s 7 0.205891 1 O px Vector 4 Occ=2.000000D+00 E=-5.872523D-01 - MO Center= 5.4D-10, -9.6D-15, 2.5D-01, r^2= 5.6D-01 + MO Center= 5.4D-10, -4.7D-14, 2.5D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.597204 1 O pz 9 0.413600 1 O pz 6 0.316196 1 O s 2 0.152392 1 O s Vector 5 Occ=2.000000D+00 E=-5.211966D-01 - MO Center= 2.9D-09, -1.1D-13, 6.9D-02, r^2= 6.0D-01 + MO Center= 2.9D-09, -1.2D-13, 6.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642648 1 O py 8 0.507929 1 O py Vector 6 Occ=0.000000D+00 E= 2.534635D-01 - MO Center= -4.6D-08, -1.5D-14, -5.4D-01, r^2= 2.8D+00 + MO Center= -4.6D-08, -3.0D-14, -5.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.001929 1 O s 17 -1.272508 2 H s 19 -1.272508 3 H s 9 -0.365892 1 O pz Vector 7 Occ=0.000000D+00 E= 3.418386D-01 - MO Center= 3.8D-08, 6.3D-17, -5.2D-01, r^2= 3.0D+00 + MO Center= 3.8D-08, 2.0D-16, -5.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.942447 3 H s 17 -1.942447 2 H s + 17 -1.942447 2 H s 19 1.942447 3 H s 7 -0.968361 1 O px 3 -0.245796 1 O px Vector 8 Occ=0.000000D+00 E= 1.114290D+00 - MO Center= -5.4D-08, -3.5D-14, 3.3D-01, r^2= 1.2D+00 + MO Center= -5.4D-08, -4.6D-14, 3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.189965 1 O pz 5 -0.780799 1 O pz - 18 0.387475 3 H s 16 0.387474 2 H s + 16 0.387474 2 H s 18 0.387475 3 H s 2 -0.381021 1 O s 15 -0.186541 1 O dzz 13 -0.167558 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.162634D+00 - MO Center= 9.6D-10, 2.3D-13, 9.2D-02, r^2= 1.1D+00 + MO Center= 9.6D-10, 2.1D-13, 9.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038113 1 O py 4 -0.960387 1 O py Vector 10 Occ=0.000000D+00 E= 1.183283D+00 - MO Center= 2.5D-08, 9.5D-15, 3.3D-01, r^2= 1.3D+00 + MO Center= 2.5D-08, 1.5D-14, 3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.020159 1 O px 19 -0.917474 3 H s - 17 0.917474 2 H s 16 0.740500 2 H s + 7 2.020159 1 O px 17 0.917474 2 H s + 19 -0.917474 3 H s 16 0.740500 2 H s 18 -0.740500 3 H s 3 -0.309890 1 O px 12 0.236433 1 O dxz Vector 11 Occ=0.000000D+00 E= 1.362444D+00 - MO Center= 4.1D-08, -8.1D-14, -9.1D-02, r^2= 1.1D+00 + MO Center= 4.1D-08, -5.1D-14, -9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.243294 1 O s 2 -0.852037 1 O s - 18 -0.677894 3 H s 16 -0.677894 2 H s - 10 -0.653649 1 O dxx 19 -0.609101 3 H s - 17 -0.609100 2 H s 9 -0.516051 1 O pz + 16 -0.677894 2 H s 18 -0.677894 3 H s + 10 -0.653649 1 O dxx 17 -0.609100 2 H s + 19 -0.609101 3 H s 9 -0.516051 1 O pz 5 -0.271036 1 O pz 15 -0.154143 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.545930D+00 - MO Center= -8.2D-07, -4.6D-14, -3.2D-01, r^2= 1.4D+00 + MO Center= -8.2D-07, -4.5D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.630168 1 O s 2 -1.646747 1 O s @@ -159354,22 +160234,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.376677 2 H s 18 0.376677 3 H s Vector 13 Occ=0.000000D+00 E= 1.586167D+00 - MO Center= 7.8D-07, 3.0D-15, -1.3D-01, r^2= 1.0D+00 + MO Center= 7.8D-07, 4.6D-16, -1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.139958 3 H s 17 -1.139957 2 H s - 7 -1.139585 1 O px 3 0.986477 1 O px - 12 0.690910 1 O dxz 18 -0.384804 3 H s - 16 0.384803 2 H s + 7 -1.139585 1 O px 17 -1.139957 2 H s + 19 1.139958 3 H s 3 0.986477 1 O px + 12 0.690910 1 O dxz 16 0.384803 2 H s + 18 -0.384804 3 H s Vector 14 Occ=0.000000D+00 E= 1.958306D+00 - MO Center= 1.6D-09, 7.9D-15, 9.2D-02, r^2= 6.1D-01 + MO Center= 1.6D-09, 1.4D-15, 9.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.014176D+00 - MO Center= 1.2D-09, 3.6D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.2D-09, 4.0D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.982644 1 O dzz 13 -0.623159 1 O dyy @@ -159382,9 +160262,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.871946322776 0.000000000000 -0.000000091808 - 0.000000000000 3.629466769292 0.000000000000 - -0.000000091808 0.000000000000 2.757520446516 + 0.871946323028 0.000000000000 -0.000000091812 + 0.000000000000 3.629466769064 0.000000000000 + -0.000000091812 0.000000000000 2.757520446036 Mulliken analysis of the total density -------------------------------------- @@ -159400,17 +160280,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.667859 0.000000 0.339706 2 2 0 0 -3.096086 0.000000 2.736110 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.966110 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.533484 0.000000 0.790903 NWChem Property Module @@ -159425,19 +160305,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6678594287 A.U. + Dipole moment 0.6678594288 A.U. DMX -0.0000000222 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6678594287 DMZEFC 0.0000000000 + DMZ -0.6678594288 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6678594287 A.U. + Total dipole 0.6678594288 A.U. - Dipole moment 1.6975421750 Debye(s) + Dipole moment 1.6975421752 Debye(s) DMX -0.0000000565 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.6975421750 DMZEFC 0.0000000000 + DMZ -1.6975421752 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6975421750 DEBYE(S) + Total dipole 1.6975421752 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -159455,8 +160335,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -159470,7 +160350,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 90.3s + Forming initial guess at 175.8s Loading old vectors from job with title : @@ -159478,7 +160358,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 90.3s + Starting SCF solution at 175.8s @@ -159493,104 +160373,104 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8209504827 1.46D-01 5.99D-02 84.7 - 2 -75.8221668419 6.13D-03 4.11D-03 84.7 - 3 -75.8221692683 8.11D-06 4.78D-06 84.7 - 4 -75.8221692683 9.70D-08 4.90D-08 84.8 + 1 -75.8209504826 1.46D-01 5.99D-02 172.5 + 2 -75.8221668418 6.13D-03 4.11D-03 172.6 + 3 -75.8221692682 8.11D-06 4.78D-06 172.7 + 4 -75.8221692682 9.70D-08 4.90D-08 172.8 Final RHF results ------------------ - Total SCF energy = -75.822169268311 - One-electron energy = -127.820879379846 - Two-electron energy = 39.927346858342 - Nuclear repulsion energy = 12.071363253193 + Total SCF energy = -75.822169268216 + One-electron energy = -127.820879381063 + Two-electron energy = 39.927346858844 + Nuclear repulsion energy = 12.071363254002 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5087 - 2 -1.4722 - 3 -0.9138 - 4 -0.5699 - 5 -0.5186 - 6 0.2563 - 7 0.3377 - 8 1.1164 - 9 1.1636 - 10 1.2373 - 11 1.2905 - 12 1.5364 - 13 1.5978 - 14 1.9490 - 15 2.0375 + 1 -20.5087 + 2 -1.4722 + 3 -0.9138 + 4 -0.5699 + 5 -0.5186 + 6 0.2563 + 7 0.3377 + 8 1.1164 + 9 1.1636 + 10 1.2373 + 11 1.2905 + 12 1.5364 + 13 1.5978 + 14 1.9490 + 15 2.0375 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.472159D+00 - MO Center= 2.4D-08, 1.1D-14, -7.0D-02, r^2= 4.5D-01 + MO Center= 2.4D-08, 8.3D-14, -7.0D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479415 1 O s 6 0.336412 1 O s - 1 -0.214353 1 O s 18 0.180752 3 H s - 16 0.180752 2 H s + 1 -0.214353 1 O s 16 0.180752 2 H s + 18 0.180752 3 H s Vector 3 Occ=2.000000D+00 E=-9.137666D-01 - MO Center= -3.0D-08, -1.9D-14, -4.6D-02, r^2= 5.6D-01 + MO Center= -3.0D-08, -1.5D-14, -4.6D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.553329 1 O px 18 0.276333 3 H s - 16 -0.276333 2 H s 7 0.192188 1 O px + 3 0.553329 1 O px 16 -0.276333 2 H s + 18 0.276333 3 H s 7 0.192188 1 O px Vector 4 Occ=2.000000D+00 E=-5.698821D-01 - MO Center= 2.7D-10, -2.6D-14, 2.3D-01, r^2= 5.7D-01 + MO Center= 2.7D-10, -6.8D-14, 2.3D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.605270 1 O pz 9 0.432583 1 O pz 6 0.284711 1 O s Vector 5 Occ=2.000000D+00 E=-5.185727D-01 - MO Center= 2.9D-09, -1.0D-13, 6.6D-02, r^2= 6.0D-01 + MO Center= 2.9D-09, -1.1D-13, 6.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641808 1 O py 8 0.509045 1 O py Vector 6 Occ=0.000000D+00 E= 2.562710D-01 - MO Center= -5.6D-08, -1.5D-14, -4.6D-01, r^2= 2.8D+00 + MO Center= -5.6D-08, -3.3D-14, -4.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.010815 1 O s 17 -1.278508 2 H s 19 -1.278508 3 H s 9 -0.327831 1 O pz Vector 7 Occ=0.000000D+00 E= 3.376719D-01 - MO Center= 4.8D-08, 5.3D-17, -4.7D-01, r^2= 3.1D+00 + MO Center= 4.8D-08, 1.6D-16, -4.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.896991 3 H s 17 -1.896991 2 H s + 17 -1.896991 2 H s 19 1.896991 3 H s 7 -0.986415 1 O px 3 -0.242426 1 O px Vector 8 Occ=0.000000D+00 E= 1.116437D+00 - MO Center= -2.4D-08, -2.2D-14, 1.9D-01, r^2= 1.2D+00 + MO Center= -2.4D-08, -9.0D-15, 1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.182072 1 O pz 5 -0.762019 1 O pz - 18 0.450141 3 H s 16 0.450141 2 H s + 16 0.450141 2 H s 18 0.450141 3 H s 2 -0.288746 1 O s 15 -0.156162 1 O dzz Vector 9 Occ=0.000000D+00 E= 1.163647D+00 - MO Center= 9.0D-10, 2.9D-13, 8.7D-02, r^2= 1.1D+00 + MO Center= 9.0D-10, 2.7D-13, 8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037598 1 O py 4 -0.961038 1 O py Vector 10 Occ=0.000000D+00 E= 1.237277D+00 - MO Center= -9.1D-08, 1.1D-14, 3.4D-01, r^2= 1.3D+00 + MO Center= -9.1D-08, 1.8D-14, 3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.168013 1 O px 17 1.034784 2 H s @@ -159602,14 +160482,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 MO Center= 1.1D-07, -1.2D-13, 1.8D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.700001 1 O s 18 -0.677876 3 H s - 16 -0.677875 2 H s 2 -0.660986 1 O s - 10 -0.582055 1 O dxx 19 -0.424007 3 H s - 17 -0.424006 2 H s 5 -0.410069 1 O pz + 6 2.700001 1 O s 16 -0.677875 2 H s + 18 -0.677876 3 H s 2 -0.660986 1 O s + 10 -0.582055 1 O dxx 17 -0.424006 2 H s + 19 -0.424007 3 H s 5 -0.410069 1 O pz 9 -0.215697 1 O pz Vector 12 Occ=0.000000D+00 E= 1.536413D+00 - MO Center= -4.8D-07, -7.6D-14, -2.9D-01, r^2= 1.6D+00 + MO Center= -4.8D-07, -7.5D-14, -2.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.021027 1 O s 2 -1.752194 1 O s @@ -159619,22 +160499,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.302567 2 H s 18 0.302566 3 H s Vector 13 Occ=0.000000D+00 E= 1.597797D+00 - MO Center= 4.6D-07, 2.4D-15, -1.1D-01, r^2= 9.9D-01 + MO Center= 4.6D-07, 1.3D-19, -1.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.047292 3 H s 17 -1.047291 2 H s + 17 -1.047291 2 H s 19 1.047292 3 H s 7 -1.023425 1 O px 3 0.965893 1 O px - 12 0.735473 1 O dxz 18 -0.418471 3 H s - 16 0.418471 2 H s + 12 0.735473 1 O dxz 16 0.418471 2 H s + 18 -0.418471 3 H s Vector 14 Occ=0.000000D+00 E= 1.948991D+00 - MO Center= 1.7D-09, 7.1D-15, 8.7D-02, r^2= 6.1D-01 + MO Center= 1.7D-09, 2.0D-16, 8.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.037493D+00 - MO Center= 1.3D-09, 3.6D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.3D-09, 3.9D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.965267 1 O dzz 13 -0.697774 1 O dyy @@ -159647,9 +160527,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.677104702201 0.000000000000 -0.000000086855 - 0.000000000000 3.707735516762 0.000000000000 - -0.000000086855 0.000000000000 3.030630814562 + 0.677104702435 0.000000000000 -0.000000086859 + 0.000000000000 3.707735516240 0.000000000000 + -0.000000086859 0.000000000000 3.030630813805 Mulliken analysis of the total density -------------------------------------- @@ -159667,15 +160547,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.606990 0.000000 0.412730 2 2 0 0 -2.942621 0.000000 3.007100 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.974824 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.650186 0.000000 0.622245 NWChem Property Module @@ -159690,19 +160570,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6069904115 A.U. + Dipole moment 0.6069904116 A.U. DMX -0.0000000234 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6069904115 DMZEFC 0.0000000000 + DMZ -0.6069904116 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6069904115 A.U. + Total dipole 0.6069904116 A.U. - Dipole moment 1.5428273960 Debye(s) + Dipole moment 1.5428273962 Debye(s) DMX -0.0000000595 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.5428273960 DMZEFC 0.0000000000 + DMZ -1.5428273962 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5428273960 DEBYE(S) + Total dipole 1.5428273962 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -159720,8 +160600,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -159735,7 +160615,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 90.4s + Forming initial guess at 176.1s Loading old vectors from job with title : @@ -159743,7 +160623,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 90.4s + Starting SCF solution at 176.1s @@ -159758,90 +160638,90 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8336112917 1.52D-01 5.72D-02 84.8 - 2 -75.8349365495 7.76D-03 5.28D-03 84.8 - 3 -75.8349407567 5.76D-05 2.60D-05 84.9 - 4 -75.8349407569 2.12D-08 1.03D-08 84.9 + 1 -75.8336112915 1.52D-01 5.72D-02 172.8 + 2 -75.8349365494 7.76D-03 5.28D-03 172.9 + 3 -75.8349407565 5.76D-05 2.60D-05 172.9 + 4 -75.8349407568 2.12D-08 1.03D-08 173.1 Final RHF results ------------------ - Total SCF energy = -75.834940756936 - One-electron energy = -127.581854125394 - Two-electron energy = 39.835886506032 - Nuclear repulsion energy = 11.911026862425 + Total SCF energy = -75.834940756794 + One-electron energy = -127.581854127324 + Two-electron energy = 39.835886506831 + Nuclear repulsion energy = 11.911026863698 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5073 - 2 -1.4569 - 3 -0.9223 - 4 -0.5532 - 5 -0.5153 - 6 0.2578 - 7 0.3337 - 8 1.1120 - 9 1.1650 - 10 1.2270 - 11 1.2964 - 12 1.5256 - 13 1.6096 - 14 1.9419 - 15 2.0556 + 1 -20.5073 + 2 -1.4569 + 3 -0.9223 + 4 -0.5532 + 5 -0.5153 + 6 0.2578 + 7 0.3337 + 8 1.1120 + 9 1.1650 + 10 1.2270 + 11 1.2964 + 12 1.5256 + 13 1.6096 + 14 1.9419 + 15 2.0556 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.456946D+00 - MO Center= 2.4D-08, 1.4D-14, -5.1D-02, r^2= 4.6D-01 + MO Center= 2.4D-08, 8.6D-14, -5.1D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481052 1 O s 6 0.354168 1 O s - 1 -0.215282 1 O s 18 0.172484 3 H s - 16 0.172484 2 H s + 1 -0.215282 1 O s 16 0.172484 2 H s + 18 0.172484 3 H s Vector 3 Occ=2.000000D+00 E=-9.223338D-01 - MO Center= -2.9D-08, -1.9D-14, -3.6D-02, r^2= 5.7D-01 + MO Center= -2.9D-08, -1.5D-14, -3.6D-02, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.550385 1 O px 18 0.279675 3 H s - 16 -0.279675 2 H s 7 0.182400 1 O px + 3 0.550385 1 O px 16 -0.279675 2 H s + 18 0.279675 3 H s 7 0.182400 1 O px Vector 4 Occ=2.000000D+00 E=-5.531734D-01 - MO Center= 2.3D-10, -4.7D-14, 2.1D-01, r^2= 5.8D-01 + MO Center= 2.3D-10, -9.5D-14, 2.1D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.612346 1 O pz 9 0.451482 1 O pz 6 0.250808 1 O s Vector 5 Occ=2.000000D+00 E=-5.153025D-01 - MO Center= 2.8D-09, -9.2D-14, 6.4D-02, r^2= 6.0D-01 + MO Center= 2.8D-09, -9.0D-14, 6.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640631 1 O py 8 0.510506 1 O py Vector 6 Occ=0.000000D+00 E= 2.577708D-01 - MO Center= -6.8D-08, -1.6D-14, -3.8D-01, r^2= 2.9D+00 + MO Center= -6.8D-08, -3.8D-14, -3.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.007407 1 O s 17 -1.277817 2 H s 19 -1.277817 3 H s 9 -0.288584 1 O pz Vector 7 Occ=0.000000D+00 E= 3.336828D-01 - MO Center= 6.1D-08, 5.0D-17, -4.0D-01, r^2= 3.2D+00 + MO Center= 6.1D-08, 1.4D-16, -4.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.852075 3 H s 17 -1.852075 2 H s + 17 -1.852075 2 H s 19 1.852075 3 H s 7 -1.001652 1 O px 3 -0.240108 1 O px Vector 8 Occ=0.000000D+00 E= 1.111989D+00 - MO Center= -1.5D-08, 7.6D-14, -3.6D-02, r^2= 1.2D+00 + MO Center= -1.5D-08, 1.4D-13, -3.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.127202 1 O pz 5 -0.672460 1 O pz @@ -159849,32 +160729,32 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.576997 3 H s Vector 9 Occ=0.000000D+00 E= 1.165029D+00 - MO Center= 8.8D-10, 3.4D-13, 8.2D-02, r^2= 1.1D+00 + MO Center= 8.8D-10, 3.1D-13, 8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036909 1 O py 4 -0.961905 1 O py Vector 10 Occ=0.000000D+00 E= 1.227010D+00 - MO Center= -1.1D-07, -2.4D-13, 2.1D-01, r^2= 9.6D-01 + MO Center= -1.1D-07, -2.8D-13, 2.1D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.235847 1 O s 16 -0.593680 2 H s - 18 -0.593680 3 H s 5 -0.590888 1 O pz + 6 2.235847 1 O s 5 -0.590888 1 O pz + 16 -0.593680 2 H s 18 -0.593680 3 H s 2 -0.561011 1 O s 10 -0.507096 1 O dxx 17 -0.279307 2 H s 19 -0.279307 3 H s 9 0.160874 1 O pz Vector 11 Occ=0.000000D+00 E= 1.296392D+00 - MO Center= 1.1D-07, 1.4D-14, 3.3D-01, r^2= 1.4D+00 + MO Center= 1.1D-07, 2.0D-14, 3.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.309166 1 O px 19 -1.146493 3 H s - 17 1.146493 2 H s 18 -0.667643 3 H s - 16 0.667642 2 H s 3 -0.471633 1 O px + 7 2.309166 1 O px 17 1.146493 2 H s + 19 -1.146493 3 H s 16 0.667642 2 H s + 18 -0.667643 3 H s 3 -0.471633 1 O px 12 0.320613 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.525605D+00 - MO Center= -3.1D-07, -9.6D-14, -2.5D-01, r^2= 1.7D+00 + MO Center= -3.1D-07, -9.4D-14, -2.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.200627 1 O s 2 -1.799920 1 O s @@ -159884,22 +160764,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.355412 1 O dxx 16 0.264120 2 H s Vector 13 Occ=0.000000D+00 E= 1.609608D+00 - MO Center= 3.0D-07, 1.5D-15, -9.0D-02, r^2= 9.4D-01 + MO Center= 3.0D-07, -4.0D-16, -9.0D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.930964 1 O px 19 0.923629 3 H s - 17 -0.923628 2 H s 7 -0.840543 1 O px - 12 0.785370 1 O dxz 18 -0.470915 3 H s - 16 0.470915 2 H s + 3 0.930964 1 O px 17 -0.923628 2 H s + 19 0.923629 3 H s 7 -0.840543 1 O px + 12 0.785370 1 O dxz 16 0.470915 2 H s + 18 -0.470915 3 H s Vector 14 Occ=0.000000D+00 E= 1.941935D+00 - MO Center= 1.7D-09, 6.2D-15, 8.2D-02, r^2= 6.1D-01 + MO Center= 1.7D-09, -1.0D-15, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.055602D+00 - MO Center= 1.4D-09, 3.5D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.4D-09, 3.6D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.944247 1 O dzz 13 -0.753136 1 O dyy @@ -159912,9 +160792,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.506868217070 0.000000000000 -0.000000082039 - 0.000000000000 3.823503125465 0.000000000000 - -0.000000082039 0.000000000000 3.316634908394 + 0.506868217283 0.000000000000 -0.000000082043 + 0.000000000000 3.823503124621 0.000000000000 + -0.000000082043 0.000000000000 3.316634907337 Mulliken analysis of the total density -------------------------------------- @@ -159932,15 +160812,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.541247 0.000000 0.485754 2 2 0 0 -2.789503 0.000000 3.290884 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -4.992849 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.763027 0.000000 0.476645 NWChem Property Module @@ -159955,19 +160835,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5412468112 A.U. + Dipole moment 0.5412468113 A.U. DMX -0.0000000247 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5412468112 DMZEFC 0.0000000000 + DMZ -0.5412468113 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5412468112 A.U. + Total dipole 0.5412468113 A.U. - Dipole moment 1.3757225691 Debye(s) + Dipole moment 1.3757225694 Debye(s) DMX -0.0000000627 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3757225691 DMZEFC 0.0000000000 + DMZ -1.3757225694 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3757225691 DEBYE(S) + Total dipole 1.3757225694 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -159985,8 +160865,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -160000,7 +160880,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 90.6s + Forming initial guess at 176.3s Loading old vectors from job with title : @@ -160008,7 +160888,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 90.6s + Starting SCF solution at 176.3s @@ -160023,90 +160903,90 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8500877302 1.57D-01 7.02D-02 84.9 - 2 -75.8515295667 8.86D-03 6.37D-03 85.0 - 3 -75.8515355827 1.89D-05 1.08D-05 85.0 - 4 -75.8515355827 4.46D-08 2.30D-08 85.1 + 1 -75.8500877300 1.57D-01 7.02D-02 173.1 + 2 -75.8515295665 8.86D-03 6.37D-03 173.1 + 3 -75.8515355825 1.89D-05 1.08D-05 173.2 + 4 -75.8515355825 4.46D-08 2.30D-08 173.3 Final RHF results ------------------ - Total SCF energy = -75.851535582703 - One-electron energy = -127.262936155100 - Two-electron energy = 39.711701820028 - Nuclear repulsion energy = 11.699698752369 + Total SCF energy = -75.851535582526 + One-electron energy = -127.262936157721 + Two-electron energy = 39.711701821110 + Nuclear repulsion energy = 11.699698754085 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5061 - 2 -1.4409 - 3 -0.9239 - 4 -0.5375 - 5 -0.5113 - 6 0.2577 - 7 0.3300 - 8 1.0900 - 9 1.1668 - 10 1.1873 - 11 1.3570 - 12 1.5120 - 13 1.6241 - 14 1.9376 - 15 2.0695 + 1 -20.5061 + 2 -1.4409 + 3 -0.9239 + 4 -0.5375 + 5 -0.5113 + 6 0.2577 + 7 0.3300 + 8 1.0900 + 9 1.1668 + 10 1.1873 + 11 1.3570 + 12 1.5120 + 13 1.6241 + 14 1.9376 + 15 2.0695 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.440869D+00 - MO Center= 2.4D-08, 1.6D-14, -3.2D-02, r^2= 4.7D-01 + MO Center= 2.4D-08, 8.8D-14, -3.2D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482116 1 O s 6 0.370547 1 O s - 1 -0.215689 1 O s 18 0.163467 3 H s - 16 0.163467 2 H s + 1 -0.215689 1 O s 16 0.163467 2 H s + 18 0.163467 3 H s Vector 3 Occ=2.000000D+00 E=-9.238617D-01 - MO Center= -2.8D-08, -1.9D-14, -2.4D-02, r^2= 5.9D-01 + MO Center= -2.8D-08, -1.5D-14, -2.4D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.546900 1 O px 18 0.281375 3 H s - 16 -0.281375 2 H s 7 0.177709 1 O px + 3 0.546900 1 O px 16 -0.281375 2 H s + 18 0.281375 3 H s 7 0.177709 1 O px Vector 4 Occ=2.000000D+00 E=-5.375424D-01 - MO Center= 3.9D-10, -7.3D-14, 1.9D-01, r^2= 5.9D-01 + MO Center= 3.9D-10, -1.3D-13, 1.9D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.618361 1 O pz 9 0.469567 1 O pz 6 0.214670 1 O s Vector 5 Occ=2.000000D+00 E=-5.113465D-01 - MO Center= 2.7D-09, -7.2D-14, 6.2D-02, r^2= 6.0D-01 + MO Center= 2.7D-09, -5.6D-14, 6.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639143 1 O py 8 0.512276 1 O py Vector 6 Occ=0.000000D+00 E= 2.576903D-01 - MO Center= -8.3D-08, -1.8D-14, -3.0D-01, r^2= 3.0D+00 + MO Center= -8.3D-08, -4.4D-14, -3.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.992276 1 O s 17 -1.270295 2 H s 19 -1.270295 3 H s 9 -0.248057 1 O pz Vector 7 Occ=0.000000D+00 E= 3.300146D-01 - MO Center= 7.7D-08, 5.6D-17, -3.4D-01, r^2= 3.3D+00 + MO Center= 7.7D-08, 1.5D-16, -3.4D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.806872 3 H s 17 -1.806872 2 H s + 17 -1.806872 2 H s 19 1.806872 3 H s 7 -1.013497 1 O px 3 -0.239021 1 O px Vector 8 Occ=0.000000D+00 E= 1.089969D+00 - MO Center= -2.5D-08, 2.4D-13, -2.7D-01, r^2= 9.7D-01 + MO Center= -2.5D-08, 3.8D-13, -2.7D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.193560 1 O s 9 -0.899648 1 O pz @@ -160114,28 +160994,28 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.431293 1 O pz 10 -0.185877 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.166840D+00 - MO Center= 8.8D-10, 2.9D-13, 7.7D-02, r^2= 1.1D+00 + MO Center= 8.8D-10, 2.3D-13, 7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036062 1 O py 4 -0.962964 1 O py Vector 10 Occ=0.000000D+00 E= 1.187331D+00 - MO Center= -4.3D-08, -3.3D-13, 4.1D-01, r^2= 9.3D-01 + MO Center= -4.3D-08, -4.1D-13, 4.1D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.606017 1 O s 5 -0.811016 1 O pz 9 0.624128 1 O pz 2 -0.470069 1 O s 10 -0.393060 1 O dxx 16 -0.371805 2 H s - 18 -0.371804 3 H s 19 -0.151176 3 H s - 17 -0.151176 2 H s + 18 -0.371804 3 H s 17 -0.151176 2 H s + 19 -0.151176 3 H s Vector 11 Occ=0.000000D+00 E= 1.356991D+00 - MO Center= 3.6D-08, 1.6D-14, 3.1D-01, r^2= 1.5D+00 + MO Center= 3.6D-08, 2.3D-14, 3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.436106 1 O px 19 -1.254453 3 H s - 17 1.254453 2 H s 18 -0.601211 3 H s - 16 0.601211 2 H s 3 -0.595935 1 O px + 7 2.436106 1 O px 17 1.254453 2 H s + 19 -1.254453 3 H s 16 0.601211 2 H s + 18 -0.601211 3 H s 3 -0.595935 1 O px 12 0.335504 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.511996D+00 @@ -160149,22 +161029,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.300792 1 O pz 16 0.240965 2 H s Vector 13 Occ=0.000000D+00 E= 1.624121D+00 - MO Center= 1.9D-07, 3.8D-16, -5.0D-02, r^2= 8.7D-01 + MO Center= 1.9D-07, -4.1D-16, -5.0D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.866788 1 O px 12 0.850445 1 O dxz - 19 0.747917 3 H s 17 -0.747917 2 H s - 7 -0.549995 1 O px 18 -0.548143 3 H s - 16 0.548143 2 H s + 17 -0.747917 2 H s 19 0.747917 3 H s + 7 -0.549995 1 O px 16 0.548143 2 H s + 18 -0.548143 3 H s Vector 14 Occ=0.000000D+00 E= 1.937568D+00 - MO Center= 1.6D-09, 5.7D-15, 7.7D-02, r^2= 6.1D-01 + MO Center= 1.6D-09, -2.2D-15, 7.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.069533D+00 - MO Center= 1.4D-09, 3.5D-14, 9.6D-02, r^2= 6.1D-01 + MO Center= 1.4D-09, 3.3D-14, 9.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.922854 1 O dzz 13 -0.793567 1 O dyy @@ -160176,9 +161056,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.361236867385 0.000000000000 -0.000000077359 - 0.000000000000 3.976769595399 0.000000000000 - -0.000000077359 0.000000000000 3.615532728014 + 0.361236867574 0.000000000000 -0.000000077363 + 0.000000000000 3.976769594207 0.000000000000 + -0.000000077363 0.000000000000 3.615532726633 Mulliken analysis of the total density -------------------------------------- @@ -160194,17 +161074,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.469657 0.000000 0.558778 2 2 0 0 -2.633671 0.000000 3.587461 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.019705 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.870481 0.000000 0.354104 NWChem Property Module @@ -160219,19 +161099,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4696568171 A.U. + Dipole moment 0.4696568172 A.U. DMX -0.0000000260 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4696568171 DMZEFC 0.0000000000 + DMZ -0.4696568172 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4696568171 A.U. + Total dipole 0.4696568172 A.U. - Dipole moment 1.1937575791 Debye(s) + Dipole moment 1.1937575795 Debye(s) DMX -0.0000000661 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1937575791 DMZEFC 0.0000000000 + DMZ -1.1937575795 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.1937575791 DEBYE(S) + Total dipole 1.1937575795 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -160249,8 +161129,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -160264,7 +161144,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 90.7s + Forming initial guess at 176.6s Loading old vectors from job with title : @@ -160272,7 +161152,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 90.7s + Starting SCF solution at 176.6s @@ -160287,90 +161167,90 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8689369252 1.60D-01 7.97D-02 85.1 - 2 -75.8704879386 9.78D-03 7.04D-03 85.1 - 3 -75.8704962115 2.97D-05 1.51D-05 85.1 - 4 -75.8704962116 9.88D-08 5.83D-08 85.2 + 1 -75.8689369251 1.60D-01 7.97D-02 173.4 + 2 -75.8704879384 9.78D-03 7.04D-03 173.4 + 3 -75.8704962113 2.97D-05 1.51D-05 173.5 + 4 -75.8704962114 9.88D-08 5.83D-08 173.6 Final RHF results ------------------ - Total SCF energy = -75.870496211572 - One-electron energy = -126.875426969948 - Two-electron energy = 39.559668491857 - Nuclear repulsion energy = 11.445262266519 + Total SCF energy = -75.870496211410 + One-electron energy = -126.875426972501 + Two-electron energy = 39.559668492919 + Nuclear repulsion energy = 11.445262268172 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5053 - 2 -1.4241 - 3 -0.9186 - 4 -0.5233 - 5 -0.5067 - 6 0.2558 - 7 0.3267 - 8 1.0492 - 9 1.1691 - 10 1.1745 - 11 1.4129 - 12 1.4957 - 13 1.6465 - 14 1.9362 - 15 2.0805 + 1 -20.5053 + 2 -1.4241 + 3 -0.9186 + 4 -0.5233 + 5 -0.5067 + 6 0.2558 + 7 0.3267 + 8 1.0492 + 9 1.1691 + 10 1.1745 + 11 1.4129 + 12 1.4957 + 13 1.6465 + 14 1.9362 + 15 2.0805 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.424051D+00 - MO Center= 2.3D-08, 1.8D-14, -1.4D-02, r^2= 4.8D-01 + MO Center= 2.3D-08, 8.9D-14, -1.4D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482523 1 O s 6 0.384920 1 O s - 1 -0.215657 1 O s 18 0.154474 3 H s - 16 0.154474 2 H s + 1 -0.215657 1 O s 16 0.154474 2 H s + 18 0.154474 3 H s Vector 3 Occ=2.000000D+00 E=-9.186487D-01 - MO Center= -2.7D-08, -1.8D-14, -1.1D-02, r^2= 6.0D-01 + MO Center= -2.7D-08, -1.5D-14, -1.1D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.542774 1 O px 18 0.281314 3 H s - 16 -0.281314 2 H s 7 0.178743 1 O px + 3 0.542774 1 O px 16 -0.281314 2 H s + 18 0.281314 3 H s 7 0.178743 1 O px Vector 4 Occ=2.000000D+00 E=-5.233318D-01 - MO Center= 7.0D-10, -1.1D-13, 1.6D-01, r^2= 6.0D-01 + MO Center= 7.0D-10, -1.8D-13, 1.6D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.623211 1 O pz 9 0.485962 1 O pz 6 0.176661 1 O s Vector 5 Occ=2.000000D+00 E=-5.067072D-01 - MO Center= 2.6D-09, -4.2D-14, 6.0D-02, r^2= 6.0D-01 + MO Center= 2.6D-09, 1.7D-16, 6.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637404 1 O py 8 0.514284 1 O py Vector 6 Occ=0.000000D+00 E= 2.557665D-01 - MO Center= -9.9D-08, -1.9D-14, -2.2D-01, r^2= 3.0D+00 + MO Center= -9.9D-08, -4.9D-14, -2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.965867 1 O s 17 -1.255955 2 H s 19 -1.255955 3 H s 9 -0.205978 1 O pz Vector 7 Occ=0.000000D+00 E= 3.267352D-01 - MO Center= 9.3D-08, 7.0D-17, -2.7D-01, r^2= 3.4D+00 + MO Center= 9.3D-08, 1.7D-16, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.760763 3 H s 17 -1.760763 2 H s + 17 -1.760763 2 H s 19 1.760763 3 H s 7 -1.021562 1 O px 3 -0.239346 1 O px Vector 8 Occ=0.000000D+00 E= 1.049150D+00 - MO Center= -3.8D-08, 2.7D-13, -2.8D-01, r^2= 9.0D-01 + MO Center= -3.8D-08, 4.1D-13, -2.8D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.397625 1 O s 16 -0.819765 2 H s @@ -160378,13 +161258,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.257906 1 O dxx 5 0.198157 1 O pz Vector 9 Occ=0.000000D+00 E= 1.169101D+00 - MO Center= 9.0D-10, -1.5D-13, 7.2D-02, r^2= 1.1D+00 + MO Center= 9.0D-10, -3.3D-13, 7.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035093 1 O py 4 -0.964168 1 O py Vector 10 Occ=0.000000D+00 E= 1.174478D+00 - MO Center= -1.8D-08, 9.5D-14, 4.0D-01, r^2= 9.9D-01 + MO Center= -1.8D-08, 1.3D-13, 4.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.006218 1 O s 5 -0.915523 1 O pz @@ -160393,40 +161273,40 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.166771 3 H s Vector 11 Occ=0.000000D+00 E= 1.412866D+00 - MO Center= -2.9D-08, 1.8D-14, 2.5D-01, r^2= 1.5D+00 + MO Center= -2.9D-08, 2.3D-14, 2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.513692 1 O px 17 1.347660 2 H s 19 -1.347660 3 H s 3 -0.754501 1 O px - 18 -0.491580 3 H s 16 0.491580 2 H s + 16 0.491580 2 H s 18 -0.491580 3 H s 12 0.298091 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.495663D+00 - MO Center= -4.7D-08, -1.3D-13, -1.6D-01, r^2= 1.8D+00 + MO Center= -4.7D-08, -1.2D-13, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.313636 1 O s 2 -1.829949 1 O s - 19 -1.203357 3 H s 17 -1.203357 2 H s + 17 -1.203357 2 H s 19 -1.203357 3 H s 13 -0.565522 1 O dyy 15 -0.556924 1 O dzz 10 -0.430151 1 O dxx 9 -0.387271 1 O pz 5 0.242280 1 O pz 16 0.224271 2 H s Vector 13 Occ=0.000000D+00 E= 1.646548D+00 - MO Center= 1.0D-07, -1.2D-16, 1.8D-02, r^2= 8.0D-01 + MO Center= 1.0D-07, 1.7D-15, 1.8D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.938487 1 O dxz 3 0.747399 1 O px - 18 -0.651349 3 H s 16 0.651349 2 H s - 19 0.494053 3 H s 17 -0.494053 2 H s + 16 0.651349 2 H s 18 -0.651349 3 H s + 17 -0.494053 2 H s 19 0.494053 3 H s Vector 14 Occ=0.000000D+00 E= 1.936219D+00 - MO Center= 1.6D-09, 5.5D-15, 7.2D-02, r^2= 6.1D-01 + MO Center= 1.6D-09, -3.0D-15, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.080453D+00 - MO Center= 1.5D-09, 3.4D-14, 8.6D-02, r^2= 6.1D-01 + MO Center= 1.5D-09, 2.9D-14, 8.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.903552 1 O dzz 13 -0.822379 1 O dyy @@ -160438,9 +161318,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.240210653146 0.000000000000 -0.000000072816 - 0.000000000000 4.167534926566 0.000000000000 - -0.000000072816 0.000000000000 3.927324273420 + 0.240210653121 0.000000000000 -0.000000072820 + 0.000000000000 4.167534925358 0.000000000000 + -0.000000072820 0.000000000000 3.927324272237 Mulliken analysis of the total density -------------------------------------- @@ -160456,17 +161336,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.391814 0.000000 0.631802 2 2 0 0 -2.473116 0.000000 3.896832 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.054299 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.970230 0.000000 0.254623 NWChem Property Module @@ -160511,8 +161391,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -160526,7 +161406,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 90.9s + Forming initial guess at 176.9s Loading old vectors from job with title : @@ -160534,7 +161414,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 90.9s + Starting SCF solution at 176.9s @@ -160549,88 +161429,88 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8885152014 1.62D-01 7.87D-02 85.2 - 2 -75.8901522832 1.08D-02 7.22D-03 85.2 - 3 -75.8901635089 4.03D-05 2.30D-05 85.3 - 4 -75.8901635090 1.73D-08 8.77D-09 85.3 + 1 -75.8885152013 1.62D-01 7.87D-02 173.7 + 2 -75.8901522830 1.08D-02 7.22D-03 173.7 + 3 -75.8901635087 4.03D-05 2.30D-05 173.8 + 4 -75.8901635088 1.73D-08 8.77D-09 173.9 Final RHF results ------------------ - Total SCF energy = -75.890163509010 - One-electron energy = -126.431453052666 - Two-electron energy = 39.384802449282 - Nuclear repulsion energy = 11.156487094374 + Total SCF energy = -75.890163508847 + One-electron energy = -126.431453055718 + Two-electron energy = 39.384802450541 + Nuclear repulsion energy = 11.156487096330 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5048 - 2 -1.4066 - 3 -0.9073 - 4 -0.5108 - 5 -0.5014 - 6 0.2518 - 7 0.3238 - 8 1.0055 - 9 1.1718 - 10 1.1731 - 11 1.4550 - 12 1.4772 - 13 1.6849 - 14 1.9381 - 15 2.0894 + 1 -20.5048 + 2 -1.4066 + 3 -0.9073 + 4 -0.5108 + 5 -0.5014 + 6 0.2518 + 7 0.3238 + 8 1.0055 + 9 1.1718 + 10 1.1731 + 11 1.4550 + 12 1.4772 + 13 1.6849 + 14 1.9381 + 15 2.0894 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.406580D+00 - MO Center= 2.1D-08, 7.0D-15, 3.2D-03, r^2= 4.9D-01 + MO Center= 2.1D-08, 7.9D-14, 3.2D-03, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.482243 1 O s 6 0.397227 1 O s 1 -0.215311 1 O s Vector 3 Occ=2.000000D+00 E=-9.073181D-01 - MO Center= -2.5D-08, -1.8D-14, 2.8D-03, r^2= 6.2D-01 + MO Center= -2.5D-08, -1.4D-14, 2.8D-03, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.537909 1 O px 18 0.279545 3 H s - 16 -0.279545 2 H s 7 0.185468 1 O px + 3 0.537909 1 O px 16 -0.279545 2 H s + 18 0.279545 3 H s 7 0.185468 1 O px Vector 4 Occ=2.000000D+00 E=-5.107770D-01 - MO Center= 1.1D-09, -1.7D-13, 1.4D-01, r^2= 6.0D-01 + MO Center= 1.1D-09, -2.7D-13, 1.4D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.626812 1 O pz 9 0.499827 1 O pz Vector 5 Occ=2.000000D+00 E=-5.014435D-01 - MO Center= 2.5D-09, 2.5D-14, 5.8D-02, r^2= 6.1D-01 + MO Center= 2.5D-09, 9.9D-14, 5.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635508 1 O py 8 0.516426 1 O py Vector 6 Occ=0.000000D+00 E= 2.518068D-01 - MO Center= -1.1D-07, -1.8D-14, -1.5D-01, r^2= 3.1D+00 + MO Center= -1.1D-07, -5.1D-14, -1.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928402 1 O s 17 -1.235036 2 H s 19 -1.235036 3 H s 9 -0.162053 1 O pz Vector 7 Occ=0.000000D+00 E= 3.238430D-01 - MO Center= 1.1D-07, 6.8D-17, -1.9D-01, r^2= 3.4D+00 + MO Center= 1.1D-07, 2.0D-16, -1.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.713301 3 H s 17 -1.713301 2 H s + 17 -1.713301 2 H s 19 1.713301 3 H s 7 -1.025576 1 O px 3 -0.241242 1 O px Vector 8 Occ=0.000000D+00 E= 1.005513D+00 - MO Center= -4.5D-08, 2.3D-13, -2.0D-01, r^2= 9.6D-01 + MO Center= -4.5D-08, 3.6D-13, -2.0D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.319941 1 O s 16 -0.831915 2 H s @@ -160638,13 +161518,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.265059 1 O dxx 2 -0.152498 1 O s Vector 9 Occ=0.000000D+00 E= 1.171791D+00 - MO Center= 9.3D-10, -2.1D-12, 6.7D-02, r^2= 1.1D+00 + MO Center= 9.3D-10, -2.7D-12, 6.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034050 1 O py 4 -0.965455 1 O py Vector 10 Occ=0.000000D+00 E= 1.173130D+00 - MO Center= -7.7D-09, 2.2D-12, 3.1D-01, r^2= 1.1D+00 + MO Center= -7.7D-09, 2.5D-12, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.980502 1 O pz 5 -0.946539 1 O pz @@ -160652,41 +161532,41 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.174090 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.454993D+00 - MO Center= -4.0D-07, 1.8D-14, 1.7D-01, r^2= 1.6D+00 + MO Center= -4.0D-07, 2.0D-14, 1.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.466488 1 O px 17 1.385339 2 H s 19 -1.385338 3 H s 3 -0.917411 1 O px - 18 -0.327071 3 H s 16 0.327071 2 H s + 16 0.327071 2 H s 18 -0.327071 3 H s 12 0.197087 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.477176D+00 - MO Center= 3.7D-07, -1.4D-13, -1.1D-01, r^2= 1.9D+00 + MO Center= 3.7D-07, -1.3D-13, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.306093 1 O s 2 -1.827292 1 O s - 19 -1.182667 3 H s 17 -1.182666 2 H s + 17 -1.182666 2 H s 19 -1.182667 3 H s 13 -0.564785 1 O dyy 15 -0.559957 1 O dzz 10 -0.455759 1 O dxx 9 -0.297630 1 O pz 16 0.209977 2 H s 18 0.209977 3 H s Vector 13 Occ=0.000000D+00 E= 1.684889D+00 - MO Center= 4.5D-08, 1.2D-15, 1.2D-01, r^2= 7.6D-01 + MO Center= 4.5D-08, 7.7D-15, 1.2D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.038657 1 O dxz 18 -0.758875 3 H s - 16 0.758875 2 H s 3 0.557363 1 O px - 7 0.471116 1 O px 19 0.173887 3 H s - 17 -0.173887 2 H s + 12 1.038657 1 O dxz 16 0.758875 2 H s + 18 -0.758875 3 H s 3 0.557363 1 O px + 7 0.471116 1 O px 17 -0.173887 2 H s + 19 0.173887 3 H s Vector 14 Occ=0.000000D+00 E= 1.938067D+00 - MO Center= 1.5D-09, 6.3D-15, 6.7D-02, r^2= 6.1D-01 + MO Center= 1.5D-09, -4.1D-15, 6.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.089373D+00 - MO Center= 1.5D-09, 3.0D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 1.5D-09, 2.5D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.887878 1 O dzz 13 -0.842199 1 O dyy @@ -160698,9 +161578,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.143789574351 0.000000000000 -0.000000068409 - 0.000000000000 4.395799118965 0.000000000000 - -0.000000068409 0.000000000000 4.252009544614 + 0.143789574337 0.000000000000 -0.000000068413 + 0.000000000000 4.395799117420 0.000000000000 + -0.000000068413 0.000000000000 4.252009543083 Mulliken analysis of the total density -------------------------------------- @@ -160716,17 +161596,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.308169 0.000000 0.704826 2 2 0 0 -2.307358 0.000000 4.218996 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.095086 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.059487 0.000000 0.178200 NWChem Property Module @@ -160771,8 +161651,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -160786,7 +161666,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 91.0s + Forming initial guess at 177.2s Loading old vectors from job with title : @@ -160794,7 +161674,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 91.0s + Starting SCF solution at 177.3s @@ -160809,88 +161689,88 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9072141214 1.61D-01 7.43D-02 85.4 - 2 -75.9089077609 1.14D-02 7.05D-03 85.4 - 3 -75.9089225428 4.77D-05 2.94D-05 85.4 - 4 -75.9089225430 2.25D-08 1.02D-08 85.5 + 1 -75.9072141212 1.61D-01 7.43D-02 174.0 + 2 -75.9089077607 1.14D-02 7.05D-03 174.0 + 3 -75.9089225426 4.77D-05 2.94D-05 174.1 + 4 -75.9089225428 2.25D-08 1.02D-08 174.2 Final RHF results ------------------ - Total SCF energy = -75.908922542975 - One-electron energy = -125.942993993943 - Two-electron energy = 39.191823285407 - Nuclear repulsion energy = 10.842248165562 + Total SCF energy = -75.908922542823 + One-electron energy = -125.942993997440 + Two-electron energy = 39.191823286839 + Nuclear repulsion energy = 10.842248167779 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5047 - 2 -1.3886 - 3 -0.8907 - 4 -0.5000 - 5 -0.4957 - 6 0.2457 - 7 0.3213 - 8 0.9671 - 9 1.1748 - 10 1.1752 - 11 1.4572 - 12 1.4772 - 13 1.7439 - 14 1.9431 - 15 2.0970 + 1 -20.5047 + 2 -1.3886 + 3 -0.8907 + 4 -0.5000 + 5 -0.4957 + 6 0.2457 + 7 0.3213 + 8 0.9671 + 9 1.1748 + 10 1.1752 + 11 1.4572 + 12 1.4772 + 13 1.7439 + 14 1.9431 + 15 2.0970 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.388553D+00 - MO Center= 1.9D-08, 4.8D-15, 1.9D-02, r^2= 5.0D-01 + MO Center= 1.9D-08, 1.4D-14, 1.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481370 1 O s 6 0.407863 1 O s 1 -0.214782 1 O s Vector 3 Occ=2.000000D+00 E=-8.907491D-01 - MO Center= -2.3D-08, -1.8D-14, 1.7D-02, r^2= 6.4D-01 + MO Center= -2.3D-08, -1.4D-14, 1.7D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.532246 1 O px 18 0.276242 3 H s - 16 -0.276242 2 H s 7 0.197210 1 O px + 3 0.532246 1 O px 16 -0.276242 2 H s + 18 0.276242 3 H s 7 0.197210 1 O px Vector 4 Occ=2.000000D+00 E=-4.999836D-01 - MO Center= 1.5D-09, -1.5D-13, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.5D-09, -1.8D-13, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.629123 1 O pz 9 0.510574 1 O pz Vector 5 Occ=2.000000D+00 E=-4.956773D-01 - MO Center= 2.4D-09, 6.0D-14, 5.6D-02, r^2= 6.1D-01 + MO Center= 2.4D-09, 5.0D-14, 5.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633569 1 O py 8 0.518577 1 O py Vector 6 Occ=0.000000D+00 E= 2.457424D-01 - MO Center= -1.2D-07, -1.9D-14, -8.8D-02, r^2= 3.1D+00 + MO Center= -1.2D-07, -3.5D-14, -8.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.880040 1 O s 17 -1.208097 2 H s 19 -1.208097 3 H s Vector 7 Occ=0.000000D+00 E= 3.212679D-01 - MO Center= 1.1D-07, 4.6D-17, -1.2D-01, r^2= 3.5D+00 + MO Center= 1.1D-07, 8.2D-17, -1.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.664204 3 H s 17 -1.664204 2 H s + 17 -1.664204 2 H s 19 1.664204 3 H s 7 -1.025380 1 O px 3 -0.244841 1 O px Vector 8 Occ=0.000000D+00 E= 9.671408D-01 - MO Center= -4.9D-08, 1.4D-13, -1.2D-01, r^2= 1.0D+00 + MO Center= -4.9D-08, 2.6D-13, -1.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.164214 1 O s 16 -0.829898 2 H s @@ -160898,51 +161778,51 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.215504 1 O pz Vector 9 Occ=0.000000D+00 E= 1.174837D+00 - MO Center= 9.8D-10, -5.7D-12, 6.2D-02, r^2= 1.1D+00 + MO Center= 9.8D-10, -1.8D-12, 6.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032993 1 O py 4 -0.966751 1 O py Vector 10 Occ=0.000000D+00 E= 1.175154D+00 - MO Center= -2.9D-09, 5.8D-12, 2.2D-01, r^2= 1.1D+00 + MO Center= -2.9D-09, 1.8D-12, 2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.013990 1 O pz 5 -0.959163 1 O pz 6 0.397691 1 O s 2 -0.171632 1 O s Vector 11 Occ=0.000000D+00 E= 1.457212D+00 - MO Center= -6.4D-07, -1.2D-13, -6.6D-02, r^2= 1.9D+00 + MO Center= -6.4D-07, -1.4D-13, -6.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.271707 1 O s 2 -1.816895 1 O s 17 -1.154479 2 H s 19 -1.154478 3 H s 13 -0.562989 1 O dyy 15 -0.560703 1 O dzz 10 -0.476564 1 O dxx 9 -0.208006 1 O pz - 18 0.196102 3 H s 16 0.196102 2 H s + 16 0.196102 2 H s 18 0.196102 3 H s Vector 12 Occ=0.000000D+00 E= 1.477237D+00 - MO Center= 6.4D-07, 9.7D-15, 9.2D-02, r^2= 1.5D+00 + MO Center= 6.4D-07, 1.3D-14, 9.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.272587 1 O px 19 -1.338354 3 H s - 17 1.338353 2 H s 3 -1.029514 1 O px + 7 2.272587 1 O px 17 1.338353 2 H s + 19 -1.338354 3 H s 3 -1.029514 1 O px Vector 13 Occ=0.000000D+00 E= 1.743867D+00 - MO Center= 1.5D-08, 4.3D-15, 2.0D-01, r^2= 7.8D-01 + MO Center= 1.5D-08, 9.2D-15, 2.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.122200 1 O dxz 7 1.002157 1 O px - 18 -0.837467 3 H s 16 0.837467 2 H s + 16 0.837467 2 H s 18 -0.837467 3 H s 3 0.343382 1 O px Vector 14 Occ=0.000000D+00 E= 1.943102D+00 - MO Center= 1.4D-09, 1.3D-14, 6.2D-02, r^2= 6.1D-01 + MO Center= 1.4D-09, -2.9D-15, 6.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.097043D+00 - MO Center= 1.5D-09, 1.2D-14, 6.9D-02, r^2= 6.1D-01 + MO Center= 1.5D-09, 5.5D-15, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.876504 1 O dzz 13 -0.855071 1 O dyy @@ -160954,9 +161834,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.071973631001 0.000000000000 -0.000000064139 - 0.000000000000 4.661562172597 0.000000000000 - -0.000000064139 0.000000000000 4.589588541595 + 0.071973630995 0.000000000000 -0.000000064143 + 0.000000000000 4.661562170688 0.000000000000 + -0.000000064143 0.000000000000 4.589588539692 Mulliken analysis of the total density -------------------------------------- @@ -160972,17 +161852,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.220048 0.000000 0.777850 2 2 0 0 -2.137248 0.000000 4.553954 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.140417 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.135811 0.000000 0.124837 NWChem Property Module @@ -161004,12 +161884,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.2200484959 A.U. - Dipole moment 0.5593117148 Debye(s) + Dipole moment 0.5593117149 Debye(s) DMX -0.0000000742 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5593117148 DMZEFC 0.0000000000 + DMZ -0.5593117149 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.5593117148 DEBYE(S) + Total dipole 0.5593117149 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -161027,8 +161907,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -161042,7 +161922,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 91.2s + Forming initial guess at 177.6s Loading old vectors from job with title : @@ -161050,7 +161930,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 91.2s + Starting SCF solution at 177.6s @@ -161065,66 +161945,66 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.5781021154 2.02D+00 1.25D+00 85.5 - 2 -75.8347095450 6.80D-01 3.04D-01 85.5 - 3 -75.8617654263 2.19D-01 1.17D-01 85.5 - 4 -75.8644628006 4.40D-02 1.78D-02 85.5 - 5 -75.8646423217 1.07D-03 4.67D-04 85.6 - 6 -75.8646424358 2.33D-07 1.63D-07 85.6 + 1 -75.5781021154 2.02D+00 1.25D+00 174.3 + 2 -75.8347095450 6.80D-01 3.04D-01 174.3 + 3 -75.8617654264 2.19D-01 1.17D-01 174.3 + 4 -75.8644628007 4.40D-02 1.78D-02 174.3 + 5 -75.8646423218 1.07D-03 4.67D-04 174.4 + 6 -75.8646424359 2.33D-07 1.63D-07 174.5 Final RHF results ------------------ - Total SCF energy = -75.864642435849 - One-electron energy = -124.797227760861 - Two-electron energy = 38.514364998061 - Nuclear repulsion energy = 10.418220326951 + Total SCF energy = -75.864642435942 + One-electron energy = -124.797227758118 + Two-electron energy = 38.514364996874 + Nuclear repulsion energy = 10.418220325302 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5628 - 2 -1.4835 - 3 -0.7107 - 4 -0.6065 - 5 -0.5208 - 6 0.1911 - 7 0.3362 - 8 1.0699 - 9 1.0894 - 10 1.1554 - 11 1.1577 - 12 1.3658 - 13 1.4099 - 14 1.9875 - 15 2.0534 + 1 -20.5628 + 2 -1.4835 + 3 -0.7107 + 4 -0.6065 + 5 -0.5208 + 6 0.1911 + 7 0.3362 + 8 1.0699 + 9 1.0894 + 10 1.1554 + 11 1.1577 + 12 1.3658 + 13 1.4099 + 14 1.9875 + 15 2.0534 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.483462D+00 - MO Center= 4.3D-09, -1.2D-14, -2.1D-01, r^2= 4.3D-01 + MO Center= 4.3D-09, 1.7D-14, -2.1D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.436521 1 O s 6 0.328999 1 O s - 18 0.192838 3 H s 16 0.192838 2 H s + 16 0.192838 2 H s 18 0.192838 3 H s 1 -0.191066 1 O s 5 -0.175005 1 O pz Vector 3 Occ=2.000000D+00 E=-7.106842D-01 - MO Center= -4.0D-09, 7.6D-14, 2.0D-01, r^2= 6.5D-01 + MO Center= -4.0D-09, 7.5D-14, 2.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.515994 1 O s 5 0.467371 1 O pz 2 0.265827 1 O s 9 0.247833 1 O pz - 18 -0.207278 3 H s 16 -0.207278 2 H s + 16 -0.207278 2 H s 18 -0.207278 3 H s Vector 4 Occ=2.000000D+00 E=-6.064580D-01 - MO Center= -8.8D-09, -2.1D-14, -4.1D-02, r^2= 6.9D-01 + MO Center= -8.8D-09, -1.6D-14, -4.1D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.579595 1 O px 7 0.365873 1 O px @@ -161132,13 +162012,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.190693 2 H s 18 0.190693 3 H s Vector 5 Occ=2.000000D+00 E=-5.208326D-01 - MO Center= 2.2D-09, -1.2D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= 2.2D-09, -1.9D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643032 1 O py 8 0.506672 1 O py Vector 6 Occ=0.000000D+00 E= 1.911116D-01 - MO Center= -3.6D-08, -4.7D-14, -9.8D-01, r^2= 1.9D+00 + MO Center= -3.6D-08, -7.2D-14, -9.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.373604 1 O s 17 -0.977648 2 H s @@ -161146,14 +162026,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.254476 1 O pz Vector 7 Occ=0.000000D+00 E= 3.361516D-01 - MO Center= 3.4D-08, 3.8D-16, -8.2D-01, r^2= 2.3D+00 + MO Center= 3.4D-08, 8.6D-16, -8.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.367452 3 H s 17 -2.367452 2 H s + 17 -2.367452 2 H s 19 2.367452 3 H s 7 -0.736831 1 O px 3 -0.288800 1 O px Vector 8 Occ=0.000000D+00 E= 1.069891D+00 - MO Center= 7.7D-09, 3.1D-14, 3.2D-01, r^2= 1.5D+00 + MO Center= 7.7D-09, 5.0D-14, 3.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.095198 1 O s 9 0.951855 1 O pz @@ -161163,56 +162043,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.302968 3 H s 15 -0.166179 1 O dzz Vector 9 Occ=0.000000D+00 E= 1.089398D+00 - MO Center= -2.8D-07, 1.3D-15, -1.0D-01, r^2= 1.3D+00 + MO Center= -2.8D-07, 2.5D-15, -1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.836730 3 H s 16 -0.836729 2 H s - 7 -0.768401 1 O px 19 -0.429315 3 H s - 17 0.429315 2 H s 12 -0.370028 1 O dxz + 16 -0.836729 2 H s 18 0.836730 3 H s + 7 -0.768401 1 O px 17 0.429315 2 H s + 19 -0.429315 3 H s 12 -0.370028 1 O dxz 3 0.229838 1 O px Vector 10 Occ=0.000000D+00 E= 1.155410D+00 - MO Center= 2.4D-07, 1.3D-11, 1.0D-01, r^2= 9.4D-01 + MO Center= 2.4D-07, 2.0D-11, 1.0D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.510497 1 O s 5 -0.803627 1 O pz - 2 -0.544226 1 O s 18 -0.536766 3 H s - 16 -0.536766 2 H s 15 -0.410151 1 O dzz + 2 -0.544226 1 O s 16 -0.536766 2 H s + 18 -0.536766 3 H s 15 -0.410151 1 O dzz 10 -0.165973 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.157672D+00 - MO Center= 1.9D-09, -1.2D-11, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.9D-09, -2.0D-11, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037924 1 O py 4 -0.960307 1 O py Vector 12 Occ=0.000000D+00 E= 1.365752D+00 - MO Center= -2.3D-07, -1.4D-13, -3.6D-01, r^2= 1.5D+00 + MO Center= -2.3D-07, -1.5D-13, -3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.439342 1 O s 9 -1.546762 1 O pz 2 -1.341867 1 O s 17 -0.844870 2 H s 19 -0.844869 3 H s 5 0.655283 1 O pz 15 -0.467488 1 O dzz 10 -0.350596 1 O dxx - 13 -0.333506 1 O dyy 18 -0.210098 3 H s + 13 -0.333506 1 O dyy 16 -0.210097 2 H s Vector 13 Occ=0.000000D+00 E= 1.409878D+00 - MO Center= 2.5D-07, 1.8D-15, -1.3D-01, r^2= 1.3D+00 + MO Center= 2.5D-07, 1.2D-15, -1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.573782 3 H s 17 -1.573782 2 H s + 17 -1.573782 2 H s 19 1.573782 3 H s 7 -1.280010 1 O px 3 0.978303 1 O px 16 0.411930 2 H s 18 -0.411930 3 H s 12 0.242423 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.987511D+00 - MO Center= 1.9D-09, 9.4D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.9D-09, 1.2D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729211 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.053421D+00 - MO Center= 1.8D-09, 5.6D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.8D-09, 1.2D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.978116 1 O dxx 13 -0.693395 1 O dyy @@ -161221,13 +162101,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.943477140831 0.000000000000 -0.000000129544 - 0.000000000000 4.968122460299 0.000000000000 - -0.000000129544 0.000000000000 1.024645319468 + 3.943477142140 0.000000000000 -0.000000129547 + 0.000000000000 4.968122461883 0.000000000000 + -0.000000129547 0.000000000000 1.024645319742 Mulliken analysis of the total density -------------------------------------- @@ -161243,17 +162123,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.112138 0.000000 -0.352920 2 2 0 0 -4.693698 0.000000 1.016690 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.237233 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.367979 0.000000 3.537216 NWChem Property Module @@ -161266,21 +162146,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.1121376194 A.U. + Dipole moment 1.1121376195 A.U. DMX -0.0000000151 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1121376194 DMZEFC 0.0000000000 + DMZ -1.1121376195 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.1121376194 A.U. + Total dipole 1.1121376195 A.U. - Dipole moment 2.8267932325 Debye(s) + Dipole moment 2.8267932326 Debye(s) DMX -0.0000000383 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8267932325 DMZEFC 0.0000000000 + DMZ -2.8267932326 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8267932325 DEBYE(S) + Total dipole 2.8267932326 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -161298,8 +162178,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -161313,7 +162193,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 91.3s + Forming initial guess at 177.9s Loading old vectors from job with title : @@ -161321,7 +162201,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 91.3s + Starting SCF solution at 177.9s @@ -161336,64 +162216,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8750525051 1.91D-01 9.88D-02 85.7 - 2 -75.8777724797 1.28D-02 6.49D-03 85.7 - 3 -75.8777890980 3.75D-05 2.55D-05 85.7 - 4 -75.8777890981 9.49D-08 5.19D-08 85.8 + 1 -75.8750525052 1.91D-01 9.88D-02 174.6 + 2 -75.8777724798 1.28D-02 6.49D-03 174.6 + 3 -75.8777890981 3.75D-05 2.55D-05 174.7 + 4 -75.8777890982 9.49D-08 5.19D-08 174.8 Final RHF results ------------------ - Total SCF energy = -75.877789098112 - One-electron energy = -125.271622456102 - Two-electron energy = 38.736160602979 - Nuclear repulsion energy = 10.657672755012 + Total SCF energy = -75.877789098193 + One-electron energy = -125.271622453488 + Two-electron energy = 38.736160601836 + Nuclear repulsion energy = 10.657672753459 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5549 - 2 -1.4905 - 3 -0.6987 - 4 -0.6341 - 5 -0.5215 - 6 0.1993 - 7 0.3406 - 8 1.0585 - 9 1.0964 - 10 1.1588 - 11 1.2499 - 12 1.3824 - 13 1.4241 - 14 1.9874 - 15 2.0345 + 1 -20.5549 + 2 -1.4905 + 3 -0.6987 + 4 -0.6341 + 5 -0.5215 + 6 0.1993 + 7 0.3406 + 8 1.0585 + 9 1.0964 + 10 1.1588 + 11 1.2499 + 12 1.3824 + 13 1.4241 + 14 1.9874 + 15 2.0345 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.490484D+00 - MO Center= 5.9D-09, -9.6D-15, -2.0D-01, r^2= 4.3D-01 + MO Center= 5.9D-09, 1.9D-14, -2.0D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.441736 1 O s 6 0.321794 1 O s - 1 -0.193113 1 O s 18 0.190925 3 H s - 16 0.190925 2 H s 5 -0.180730 1 O pz + 1 -0.193113 1 O s 16 0.190925 2 H s + 18 0.190925 3 H s 5 -0.180730 1 O pz Vector 3 Occ=2.000000D+00 E=-6.986835D-01 - MO Center= -6.0D-09, 7.2D-14, 2.3D-01, r^2= 6.2D-01 + MO Center= -6.0D-09, 6.9D-14, 2.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.497880 1 O s 5 0.488855 1 O pz 9 0.270552 1 O pz 2 0.255764 1 O s - 18 -0.190262 3 H s 16 -0.190262 2 H s + 16 -0.190262 2 H s 18 -0.190262 3 H s Vector 4 Occ=2.000000D+00 E=-6.340807D-01 - MO Center= -8.6D-09, -2.1D-14, -5.6D-02, r^2= 6.7D-01 + MO Center= -8.6D-09, -1.6D-14, -5.6D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.571783 1 O px 7 0.348994 1 O px @@ -161401,13 +162281,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.175246 2 H s 19 0.175246 3 H s Vector 5 Occ=2.000000D+00 E=-5.214535D-01 - MO Center= 2.2D-09, -1.2D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 2.2D-09, -1.8D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642328 1 O py 8 0.507372 1 O py Vector 6 Occ=0.000000D+00 E= 1.993216D-01 - MO Center= -3.5D-08, -4.6D-14, -9.7D-01, r^2= 2.0D+00 + MO Center= -3.5D-08, -6.9D-14, -9.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.462022 1 O s 17 -1.019568 2 H s @@ -161415,14 +162295,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.231901 1 O pz Vector 7 Occ=0.000000D+00 E= 3.405794D-01 - MO Center= 3.3D-08, 4.1D-16, -7.9D-01, r^2= 2.4D+00 + MO Center= 3.3D-08, 8.8D-16, -7.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.269461 3 H s 17 -2.269461 2 H s + 17 -2.269461 2 H s 19 2.269461 3 H s 7 -0.771027 1 O px 3 -0.290884 1 O px Vector 8 Occ=0.000000D+00 E= 1.058518D+00 - MO Center= -8.8D-08, 1.7D-15, -6.4D-02, r^2= 1.3D+00 + MO Center= -8.8D-08, 3.2D-15, -6.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.824720 2 H s 18 -0.824720 3 H s @@ -161431,57 +162311,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.187794 1 O px Vector 9 Occ=0.000000D+00 E= 1.096403D+00 - MO Center= -2.0D-08, 1.7D-13, 6.7D-01, r^2= 1.2D+00 + MO Center= -2.0D-08, 2.6D-13, 6.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.465914 1 O s 9 0.968323 1 O pz 2 -0.911470 1 O s 5 -0.505321 1 O pz - 18 0.407464 3 H s 16 0.407464 2 H s + 16 0.407464 2 H s 18 0.407464 3 H s 13 -0.356544 1 O dyy 10 -0.345039 1 O dxx 15 -0.304603 1 O dzz 17 -0.200994 2 H s Vector 10 Occ=0.000000D+00 E= 1.158780D+00 - MO Center= 1.8D-09, 1.0D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.8D-09, 1.2D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037666 1 O py 4 -0.960717 1 O py Vector 11 Occ=0.000000D+00 E= 1.249851D+00 - MO Center= 5.5D-08, -2.5D-14, -2.1D-01, r^2= 7.8D-01 + MO Center= 5.5D-08, -5.4D-14, -2.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.764451 3 H s 16 0.764451 2 H s + 16 0.764451 2 H s 18 0.764451 3 H s 5 0.711797 1 O pz 6 -0.619533 1 O s 15 0.309452 1 O dzz 17 -0.227987 2 H s 19 -0.227987 3 H s 9 0.223761 1 O pz Vector 12 Occ=0.000000D+00 E= 1.382400D+00 - MO Center= -2.2D-07, -1.5D-13, -3.6D-01, r^2= 1.5D+00 + MO Center= -2.2D-07, -1.7D-13, -3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.731302 1 O s 9 -1.549780 1 O pz 2 -1.421043 1 O s 17 -0.900869 2 H s 19 -0.900868 3 H s 5 0.563517 1 O pz 15 -0.510695 1 O dzz 10 -0.373346 1 O dxx - 13 -0.336217 1 O dyy 18 -0.268034 3 H s + 13 -0.336217 1 O dyy 16 -0.268034 2 H s Vector 13 Occ=0.000000D+00 E= 1.424077D+00 - MO Center= 2.4D-07, 1.8D-15, -1.2D-01, r^2= 1.3D+00 + MO Center= 2.4D-07, 1.4D-15, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.503543 3 H s 17 -1.503542 2 H s + 17 -1.503542 2 H s 19 1.503543 3 H s 7 -1.308756 1 O px 3 0.995878 1 O px - 18 -0.378501 3 H s 16 0.378501 2 H s + 16 0.378501 2 H s 18 -0.378501 3 H s 12 0.250885 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.987398D+00 - MO Center= 1.6D-09, 8.6D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.6D-09, 1.5D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729187 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.034474D+00 - MO Center= 1.9D-09, 6.1D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.9D-09, 1.0D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.997983 1 O dxx 13 -0.628252 1 O dyy @@ -161490,13 +162370,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.515257769996 0.000000000000 -0.000000123598 - 0.000000000000 4.708901456678 0.000000000000 - -0.000000123598 0.000000000000 1.193643686682 + 3.515257771260 0.000000000000 -0.000000123601 + 0.000000000000 4.708901458079 0.000000000000 + -0.000000123601 0.000000000000 1.193643686818 Mulliken analysis of the total density -------------------------------------- @@ -161512,17 +162392,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.082825 0.000000 -0.279896 2 2 0 0 -4.517721 0.000000 1.184376 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.206236 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.505563 0.000000 3.149843 NWChem Property Module @@ -161535,21 +162415,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0828251541 A.U. + Dipole moment 1.0828251542 A.U. DMX -0.0000000140 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0828251541 DMZEFC 0.0000000000 + DMZ -1.0828251542 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0828251541 A.U. + Total dipole 1.0828251542 A.U. - Dipole moment 2.7522878142 Debye(s) + Dipole moment 2.7522878144 Debye(s) DMX -0.0000000356 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7522878142 DMZEFC 0.0000000000 + DMZ -2.7522878144 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7522878142 DEBYE(S) + Total dipole 2.7522878144 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -161567,8 +162447,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -161582,7 +162462,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 91.5s + Forming initial guess at 178.2s Loading old vectors from job with title : @@ -161590,7 +162470,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 91.5s + Starting SCF solution at 178.2s @@ -161605,64 +162485,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8836458915 1.79D-01 9.71D-02 85.8 - 2 -75.8859289309 1.04D-02 5.29D-03 85.8 - 3 -75.8859388946 2.84D-05 1.44D-05 85.9 - 4 -75.8859388946 7.57D-08 4.10D-08 85.9 + 1 -75.8836458916 1.79D-01 9.71D-02 174.9 + 2 -75.8859289310 1.04D-02 5.29D-03 174.9 + 3 -75.8859388946 2.84D-05 1.44D-05 175.0 + 4 -75.8859388947 7.57D-08 4.10D-08 175.1 Final RHF results ------------------ - Total SCF energy = -75.885938894639 - One-electron energy = -125.718172285425 - Two-electron energy = 38.943291694433 - Nuclear repulsion energy = 10.888941696352 + Total SCF energy = -75.885938894711 + One-electron energy = -125.718172283030 + Two-electron energy = 38.943291693379 + Nuclear repulsion energy = 10.888941694940 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5476 - 2 -1.4949 - 3 -0.6866 - 4 -0.6647 - 5 -0.5219 - 6 0.2076 - 7 0.3445 - 8 1.0388 - 9 1.1019 - 10 1.1597 - 11 1.3525 - 12 1.4084 - 13 1.4401 - 14 1.9895 - 15 2.0099 + 1 -20.5476 + 2 -1.4949 + 3 -0.6866 + 4 -0.6647 + 5 -0.5219 + 6 0.2076 + 7 0.3445 + 8 1.0388 + 9 1.1019 + 10 1.1597 + 11 1.3525 + 12 1.4084 + 13 1.4401 + 14 1.9895 + 15 2.0099 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.494902D+00 - MO Center= 7.7D-09, -7.4D-15, -1.9D-01, r^2= 4.2D-01 + MO Center= 7.7D-09, 2.2D-14, -1.9D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.447516 1 O s 6 0.314721 1 O s - 1 -0.195353 1 O s 18 0.189998 3 H s - 16 0.189998 2 H s 5 -0.183668 1 O pz + 1 -0.195353 1 O s 16 0.189998 2 H s + 18 0.189998 3 H s 5 -0.183668 1 O pz Vector 3 Occ=2.000000D+00 E=-6.866245D-01 - MO Center= -1.7D-08, 6.8D-14, 2.5D-01, r^2= 6.0D-01 + MO Center= -1.7D-08, 6.3D-14, 2.5D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.507752 1 O pz 6 0.477316 1 O s 9 0.292417 1 O pz 2 0.245213 1 O s - 18 -0.175277 3 H s 16 -0.175277 2 H s + 16 -0.175277 2 H s 18 -0.175277 3 H s Vector 4 Occ=2.000000D+00 E=-6.646867D-01 - MO Center= 9.8D-10, -2.0D-14, -6.8D-02, r^2= 6.6D-01 + MO Center= 9.8D-10, -1.5D-14, -6.8D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.565570 1 O px 7 0.332325 1 O px @@ -161670,13 +162550,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.151695 2 H s 19 0.151694 3 H s Vector 5 Occ=2.000000D+00 E=-5.219385D-01 - MO Center= 2.3D-09, -1.1D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= 2.3D-09, -1.8D-13, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641938 1 O py 8 0.507787 1 O py Vector 6 Occ=0.000000D+00 E= 2.076305D-01 - MO Center= -3.4D-08, -4.5D-14, -9.5D-01, r^2= 2.0D+00 + MO Center= -3.4D-08, -6.6D-14, -9.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.546978 1 O s 17 -1.059490 2 H s @@ -161684,14 +162564,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.211775 1 O pz Vector 7 Occ=0.000000D+00 E= 3.444881D-01 - MO Center= 3.2D-08, 3.8D-16, -7.7D-01, r^2= 2.4D+00 + MO Center= 3.2D-08, 8.3D-16, -7.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.190107 3 H s 17 -2.190107 2 H s + 17 -2.190107 2 H s 19 2.190107 3 H s 7 -0.801203 1 O px 3 -0.290099 1 O px Vector 8 Occ=0.000000D+00 E= 1.038793D+00 - MO Center= -8.1D-08, 1.9D-15, -1.3D-02, r^2= 1.2D+00 + MO Center= -8.1D-08, 3.6D-15, -1.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.900293 1 O px 16 0.812930 2 H s @@ -161700,23 +162580,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.162155 1 O px Vector 9 Occ=0.000000D+00 E= 1.101928D+00 - MO Center= 1.7D-08, 1.9D-13, 7.0D-01, r^2= 1.1D+00 + MO Center= 1.7D-08, 3.1D-13, 7.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.378678 1 O s 9 0.996057 1 O pz 2 -0.851202 1 O s 5 -0.615591 1 O pz 13 -0.327346 1 O dyy 16 0.327006 2 H s - 18 0.327006 3 H s 15 -0.324415 1 O dzz - 10 -0.323508 1 O dxx + 18 0.327006 3 H s 10 -0.323508 1 O dxx + 15 -0.324415 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.159717D+00 - MO Center= 1.7D-09, -2.6D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.7D-09, -1.0D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037567 1 O py 4 -0.960918 1 O py Vector 11 Occ=0.000000D+00 E= 1.352489D+00 - MO Center= -9.5D-08, 6.9D-14, -3.5D-01, r^2= 8.1D-01 + MO Center= -9.5D-08, 9.7D-14, -3.5D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.800789 1 O s 5 0.764660 1 O pz @@ -161726,32 +162606,32 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.188991 1 O dxx 9 -0.154140 1 O pz Vector 12 Occ=0.000000D+00 E= 1.408412D+00 - MO Center= -9.3D-08, -1.4D-13, -2.4D-01, r^2= 1.5D+00 + MO Center= -9.3D-08, -1.5D-13, -2.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.879417 1 O s 9 -1.543625 1 O pz 2 -1.362274 1 O s 17 -0.853427 2 H s 19 -0.853426 3 H s 15 -0.601270 1 O dzz - 18 -0.496493 3 H s 16 -0.496493 2 H s + 16 -0.496493 2 H s 18 -0.496493 3 H s 10 -0.358178 1 O dxx 5 0.309126 1 O pz Vector 13 Occ=0.000000D+00 E= 1.440135D+00 - MO Center= 2.2D-07, 1.8D-15, -1.2D-01, r^2= 1.3D+00 + MO Center= 2.2D-07, 1.5D-15, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.449877 3 H s 17 -1.449876 2 H s + 17 -1.449876 2 H s 19 1.449877 3 H s 7 -1.327390 1 O px 3 1.008427 1 O px - 18 -0.358957 3 H s 16 0.358957 2 H s + 16 0.358957 2 H s 18 -0.358957 3 H s 12 0.274403 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.989510D+00 - MO Center= 1.3D-09, 7.2D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.3D-09, 1.9D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729234 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.009860D+00 - MO Center= 2.1D-09, 7.3D-15, 1.2D-01, r^2= 6.2D-01 + MO Center= 2.1D-09, 7.4D-15, 1.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.011145 1 O dxx 13 -0.539723 1 O dyy @@ -161760,13 +162640,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.111643534607 0.000000000000 -0.000000117788 - 0.000000000000 4.487179314289 0.000000000000 - -0.000000117788 0.000000000000 1.375535779682 + 3.111643535822 0.000000000000 -0.000000117792 + 0.000000000000 4.487179315481 0.000000000000 + -0.000000117792 0.000000000000 1.375535779658 Mulliken analysis of the total density -------------------------------------- @@ -161782,17 +162662,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.044271 0.000000 -0.206872 2 2 0 0 -4.328666 0.000000 1.364856 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.172080 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.646463 0.000000 2.785530 NWChem Property Module @@ -161805,21 +162685,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0442710501 A.U. + Dipole moment 1.0442710502 A.U. DMX -0.0000000136 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0442710501 DMZEFC 0.0000000000 + DMZ -1.0442710502 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0442710501 A.U. + Total dipole 1.0442710502 A.U. - Dipole moment 2.6542923157 Debye(s) + Dipole moment 2.6542923160 Debye(s) DMX -0.0000000345 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6542923157 DMZEFC 0.0000000000 + DMZ -2.6542923160 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6542923157 DEBYE(S) + Total dipole 2.6542923160 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -161837,8 +162717,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -161852,7 +162732,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 91.6s + Forming initial guess at 178.5s Loading old vectors from job with title : @@ -161860,7 +162740,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 91.6s + Starting SCF solution at 178.5s @@ -161875,63 +162755,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8878885658 1.64D-01 8.93D-02 85.9 - 2 -75.8897662211 8.24D-03 4.04D-03 86.0 - 3 -75.8897719321 2.07D-05 1.01D-05 86.0 - 4 -75.8897719321 6.02D-08 3.22D-08 86.0 + 1 -75.8878885659 1.64D-01 8.93D-02 175.1 + 2 -75.8897662212 8.24D-03 4.04D-03 175.2 + 3 -75.8897719322 2.07D-05 1.01D-05 175.3 + 4 -75.8897719322 6.02D-08 3.22D-08 175.4 Final RHF results ------------------ - Total SCF energy = -75.889771932141 - One-electron energy = -126.124462407649 - Two-electron energy = 39.130984597781 - Nuclear repulsion energy = 11.103705877727 + Total SCF energy = -75.889771932207 + One-electron energy = -126.124462406236 + Two-electron energy = 39.130984597166 + Nuclear repulsion energy = 11.103705876864 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5410 - 2 -1.4967 - 3 -0.6973 - 4 -0.6741 - 5 -0.5222 - 6 0.2157 - 7 0.3474 - 8 1.0296 - 9 1.1040 - 10 1.1605 - 11 1.4072 - 12 1.4571 - 13 1.4725 - 14 1.9800 - 15 1.9938 + 1 -20.5410 + 2 -1.4967 + 3 -0.6973 + 4 -0.6741 + 5 -0.5222 + 6 0.2157 + 7 0.3474 + 8 1.0296 + 9 1.1040 + 10 1.1605 + 11 1.4072 + 12 1.4571 + 13 1.4725 + 14 1.9800 + 15 1.9938 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.496738D+00 - MO Center= 9.4D-09, -5.4D-15, -1.8D-01, r^2= 4.2D-01 + MO Center= 9.4D-09, 2.4D-14, -1.8D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.453445 1 O s 6 0.308557 1 O s - 1 -0.197730 1 O s 18 0.189813 3 H s - 16 0.189813 2 H s 5 -0.183664 1 O pz + 1 -0.197730 1 O s 16 0.189813 2 H s + 18 0.189813 3 H s 5 -0.183664 1 O pz Vector 3 Occ=2.000000D+00 E=-6.973081D-01 - MO Center= -3.4D-08, -2.0D-14, -7.6D-02, r^2= 6.4D-01 + MO Center= -3.4D-08, -1.5D-14, -7.6D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.560817 1 O px 7 0.316004 1 O px - 18 0.227232 3 H s 16 -0.227232 2 H s + 16 -0.227232 2 H s 18 0.227232 3 H s Vector 4 Occ=2.000000D+00 E=-6.740675D-01 - MO Center= 1.6D-08, 6.4D-14, 2.7D-01, r^2= 5.8D-01 + MO Center= 1.6D-08, 5.6D-14, 2.7D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.524416 1 O pz 6 0.455736 1 O s @@ -161939,13 +162819,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.162790 2 H s 18 -0.162790 3 H s Vector 5 Occ=2.000000D+00 E=-5.221723D-01 - MO Center= 2.3D-09, -1.1D-13, 9.2D-02, r^2= 6.0D-01 + MO Center= 2.3D-09, -1.7D-13, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641761 1 O py 8 0.508022 1 O py Vector 6 Occ=0.000000D+00 E= 2.156726D-01 - MO Center= -3.3D-08, -4.3D-14, -9.1D-01, r^2= 2.1D+00 + MO Center= -3.3D-08, -6.3D-14, -9.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.627068 1 O s 17 -1.097169 2 H s @@ -161953,37 +162833,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.193925 1 O pz Vector 7 Occ=0.000000D+00 E= 3.473548D-01 - MO Center= 3.1D-08, 3.4D-16, -7.5D-01, r^2= 2.5D+00 + MO Center= 3.1D-08, 7.3D-16, -7.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.123629 3 H s 17 -2.123629 2 H s + 17 -2.123629 2 H s 19 2.123629 3 H s 7 -0.827632 1 O px 3 -0.287034 1 O px Vector 8 Occ=0.000000D+00 E= 1.029562D+00 - MO Center= -7.7D-08, 2.4D-15, 4.4D-02, r^2= 1.2D+00 + MO Center= -7.7D-08, 4.5D-15, 4.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.004819 1 O px 16 0.803946 2 H s 18 -0.803946 3 H s 12 0.263089 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.104017D+00 - MO Center= 3.0D-08, 1.7D-13, 6.9D-01, r^2= 1.0D+00 + MO Center= 3.0D-08, 2.8D-13, 6.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.240810 1 O s 9 1.034402 1 O pz 2 -0.786552 1 O s 5 -0.669058 1 O pz - 15 -0.321190 1 O dzz 16 0.303743 2 H s - 18 0.303743 3 H s 10 -0.303041 1 O dxx + 15 -0.321190 1 O dzz 10 -0.303041 1 O dxx + 16 0.303743 2 H s 18 0.303743 3 H s 13 -0.301928 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.160533D+00 - MO Center= 1.5D-09, -2.8D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.5D-09, -1.1D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037561 1 O py 4 -0.960985 1 O py Vector 11 Occ=0.000000D+00 E= 1.407165D+00 - MO Center= -3.5D-07, -7.2D-14, -5.3D-01, r^2= 1.3D+00 + MO Center= -3.5D-07, -8.5D-14, -5.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.359967 1 O s 2 -1.445058 1 O s @@ -161993,33 +162873,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.296444 1 O dzz 16 0.201691 2 H s Vector 12 Occ=0.000000D+00 E= 1.457058D+00 - MO Center= 4.9D-07, 1.9D-15, -1.2D-01, r^2= 1.3D+00 + MO Center= 4.9D-07, 1.5D-15, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.405441 3 H s 17 -1.405439 2 H s + 17 -1.405439 2 H s 19 1.405441 3 H s 7 -1.339013 1 O px 3 1.017683 1 O px 16 0.346908 2 H s 18 -0.346907 3 H s 12 0.308523 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.472503D+00 - MO Center= -1.2D-07, 2.5D-14, -5.1D-02, r^2= 9.4D-01 + MO Center= -1.2D-07, 6.3D-14, -5.1D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.423954 1 O s 9 -1.051513 1 O pz - 18 -0.827266 3 H s 16 -0.827266 2 H s + 16 -0.827266 2 H s 18 -0.827266 3 H s 2 -0.589842 1 O s 15 -0.559422 1 O dzz 17 -0.348992 2 H s 19 -0.348989 3 H s 5 -0.251252 1 O pz 10 -0.183143 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.980050D+00 - MO Center= 2.4D-09, -5.2D-15, 1.2D-01, r^2= 6.2D-01 + MO Center= 2.4D-09, 1.7D-14, 1.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.008177 1 O dxx 15 -0.553356 1 O dzz 13 -0.419271 1 O dyy 6 -0.204155 1 O s Vector 15 Occ=0.000000D+00 E= 1.993818D+00 - MO Center= 8.1D-10, 1.8D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 8.1D-10, 8.0D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729344 1 O dyz @@ -162027,13 +162907,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.732634434663 0.000000000000 -0.000000112115 - 0.000000000000 4.302956033133 0.000000000000 - -0.000000112115 0.000000000000 1.570321598470 + 2.732634435199 0.000000000000 -0.000000112119 + 0.000000000000 4.302956033805 0.000000000000 + -0.000000112119 0.000000000000 1.570321598606 Mulliken analysis of the total density -------------------------------------- @@ -162049,17 +162929,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.999851 0.000000 -0.133848 2 2 0 0 -4.134048 0.000000 1.558129 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.137666 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.787025 0.000000 2.444276 NWChem Property Module @@ -162072,21 +162952,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9998506566 A.U. + Dipole moment 0.9998506567 A.U. DMX -0.0000000137 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9998506566 DMZEFC 0.0000000000 + DMZ -0.9998506567 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9998506566 A.U. + Total dipole 0.9998506567 A.U. - Dipole moment 2.5413860842 Debye(s) + Dipole moment 2.5413860843 Debye(s) DMX -0.0000000348 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.5413860842 DMZEFC 0.0000000000 + DMZ -2.5413860843 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.5413860842 DEBYE(S) + Total dipole 2.5413860843 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -162104,8 +162984,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -162119,7 +162999,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 91.8s + Forming initial guess at 178.8s Loading old vectors from job with title : @@ -162127,7 +163007,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 91.8s + Starting SCF solution at 178.8s @@ -162142,63 +163022,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8886159529 1.49D-01 7.52D-02 86.1 - 2 -75.8901423533 6.52D-03 2.81D-03 86.1 - 3 -75.8901458074 1.23D-05 6.81D-06 86.1 - 4 -75.8901458074 2.96D-08 1.51D-08 86.2 + 1 -75.8886159529 1.49D-01 7.52D-02 175.4 + 2 -75.8901423533 6.52D-03 2.81D-03 175.5 + 3 -75.8901458074 1.23D-05 6.81D-06 175.6 + 4 -75.8901458074 2.96D-08 1.51D-08 175.6 Final RHF results ------------------ - Total SCF energy = -75.890145807371 - One-electron energy = -126.477976685383 - Two-electron energy = 39.294323691745 - Nuclear repulsion energy = 11.293507186267 + Total SCF energy = -75.890145807415 + One-electron energy = -126.477976684312 + Two-electron energy = 39.294323691273 + Nuclear repulsion energy = 11.293507185623 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5350 - 2 -1.4960 - 3 -0.7308 - 4 -0.6607 - 5 -0.5221 - 6 0.2232 - 7 0.3489 - 8 1.0302 - 9 1.1058 - 10 1.1613 - 11 1.4316 - 12 1.4741 - 13 1.5419 - 14 1.9497 - 15 2.0001 + 1 -20.5350 + 2 -1.4960 + 3 -0.7308 + 4 -0.6607 + 5 -0.5221 + 6 0.2232 + 7 0.3489 + 8 1.0302 + 9 1.1058 + 10 1.1613 + 11 1.4316 + 12 1.4741 + 13 1.5419 + 14 1.9497 + 15 2.0001 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.496049D+00 - MO Center= 1.1D-08, -3.2D-15, -1.6D-01, r^2= 4.2D-01 + MO Center= 1.1D-08, 2.6D-14, -1.6D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.459113 1 O s 6 0.304567 1 O s - 1 -0.200197 1 O s 18 0.189832 3 H s - 16 0.189832 2 H s 5 -0.180705 1 O pz + 1 -0.200197 1 O s 16 0.189832 2 H s + 18 0.189832 3 H s 5 -0.180705 1 O pz Vector 3 Occ=2.000000D+00 E=-7.308458D-01 - MO Center= -2.4D-08, -2.0D-14, -8.0D-02, r^2= 6.3D-01 + MO Center= -2.4D-08, -1.5D-14, -8.0D-02, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.557278 1 O px 7 0.300059 1 O px - 18 0.235526 3 H s 16 -0.235526 2 H s + 16 -0.235526 2 H s 18 0.235526 3 H s Vector 4 Occ=2.000000D+00 E=-6.607107D-01 - MO Center= 5.1D-09, 5.9D-14, 2.7D-01, r^2= 5.7D-01 + MO Center= 5.1D-09, 4.8D-14, 2.7D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.539175 1 O pz 6 0.434023 1 O s @@ -162206,13 +163086,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.152907 2 H s 18 -0.152907 3 H s Vector 5 Occ=2.000000D+00 E=-5.220883D-01 - MO Center= 2.4D-09, -1.1D-13, 8.8D-02, r^2= 6.0D-01 + MO Center= 2.4D-09, -1.7D-13, 8.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641702 1 O py 8 0.508175 1 O py Vector 6 Occ=0.000000D+00 E= 2.231954D-01 - MO Center= -3.3D-08, -4.2D-14, -8.7D-01, r^2= 2.2D+00 + MO Center= -3.3D-08, -5.9D-14, -8.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.700595 1 O s 17 -1.132087 2 H s @@ -162220,21 +163100,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.178162 1 O pz Vector 7 Occ=0.000000D+00 E= 3.488813D-01 - MO Center= 3.0D-08, 2.9D-16, -7.3D-01, r^2= 2.6D+00 + MO Center= 3.0D-08, 6.2D-16, -7.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.065885 3 H s 17 -2.065885 2 H s + 17 -2.065885 2 H s 19 2.065885 3 H s 7 -0.851061 1 O px 3 -0.282385 1 O px Vector 8 Occ=0.000000D+00 E= 1.030231D+00 - MO Center= -7.7D-08, 2.8D-15, 1.0D-01, r^2= 1.2D+00 + MO Center= -7.7D-08, 5.2D-15, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.127208 1 O px 16 0.798158 2 H s 18 -0.798158 3 H s 12 0.235180 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.105763D+00 - MO Center= 3.9D-08, 1.4D-13, 6.6D-01, r^2= 1.0D+00 + MO Center= 3.9D-08, 2.4D-13, 6.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.104191 1 O s 9 1.067640 1 O pz @@ -162244,13 +163124,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.280522 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.161262D+00 - MO Center= 1.4D-09, -7.5D-15, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.4D-09, -7.8D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037592 1 O py 4 -0.960988 1 O py Vector 11 Occ=0.000000D+00 E= 1.431611D+00 - MO Center= -3.7D-07, -1.1D-13, -5.0D-01, r^2= 1.4D+00 + MO Center= -3.7D-07, -1.4D-13, -5.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.954803 1 O s 2 -1.600116 1 O s @@ -162260,26 +163140,26 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.409977 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.474072D+00 - MO Center= 3.5D-07, 2.1D-15, -1.3D-01, r^2= 1.2D+00 + MO Center= 3.5D-07, 1.7D-15, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.365671 3 H s 17 -1.365670 2 H s + 17 -1.365670 2 H s 19 1.365671 3 H s 7 -1.344469 1 O px 3 1.024146 1 O px 12 0.350062 1 O dxz 16 0.339346 2 H s 18 -0.339346 3 H s Vector 13 Occ=0.000000D+00 E= 1.541888D+00 - MO Center= 3.1D-08, 7.9D-14, -7.8D-02, r^2= 7.9D-01 + MO Center= 3.1D-08, 1.3D-13, -7.8D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.709526 1 O s 18 -0.853485 3 H s - 16 -0.853485 2 H s 9 -0.781132 1 O pz + 6 1.709526 1 O s 16 -0.853485 2 H s + 18 -0.853485 3 H s 9 -0.781132 1 O pz 15 -0.454443 1 O dzz 5 -0.377664 1 O pz 13 0.308654 1 O dyy 2 -0.255720 1 O s 10 -0.194927 1 O dxx 17 -0.165983 2 H s Vector 14 Occ=0.000000D+00 E= 1.949749D+00 - MO Center= 2.7D-09, -2.5D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 2.7D-09, 6.9D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.972587 1 O dxx 15 -0.698851 1 O dzz @@ -162294,13 +163174,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.378230470164 0.000000000000 -0.000000106578 - 0.000000000000 4.156231613209 0.000000000000 - -0.000000106578 0.000000000000 1.778001143045 + 2.378230470687 0.000000000000 -0.000000106582 + 0.000000000000 4.156231613683 0.000000000000 + -0.000000106582 0.000000000000 1.778001142996 Mulliken analysis of the total density -------------------------------------- @@ -162316,17 +163196,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.952044 0.000000 -0.060824 2 2 0 0 -3.939728 0.000000 1.764196 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.105501 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.924998 0.000000 2.126081 NWChem Property Module @@ -162339,7 +163219,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9520444886 A.U. DMX -0.0000000141 DMXEFC 0.0000000000 @@ -162348,12 +163228,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9520444886 A.U. - Dipole moment 2.4198740069 Debye(s) + Dipole moment 2.4198740070 Debye(s) DMX -0.0000000360 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4198740069 DMZEFC 0.0000000000 + DMZ -2.4198740070 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4198740069 DEBYE(S) + Total dipole 2.4198740070 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -162371,8 +163251,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -162386,7 +163266,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 91.9s + Forming initial guess at 179.0s Loading old vectors from job with title : @@ -162394,7 +163274,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 91.9s + Starting SCF solution at 179.0s @@ -162409,76 +163289,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8869110717 1.35D-01 7.13D-02 86.2 - 2 -75.8881589650 5.62D-03 2.80D-03 86.2 - 3 -75.8881614745 1.14D-05 6.20D-06 86.3 - 4 -75.8881614745 2.66D-08 1.15D-08 86.3 + 1 -75.8869110717 1.35D-01 7.13D-02 175.7 + 2 -75.8881589651 5.62D-03 2.80D-03 175.7 + 3 -75.8881614745 1.14D-05 6.20D-06 175.8 + 4 -75.8881614745 2.66D-08 1.15D-08 175.9 Final RHF results ------------------ - Total SCF energy = -75.888161474487 - One-electron energy = -126.766930615768 - Two-electron energy = 39.428667315315 - Nuclear repulsion energy = 11.450101825966 + Total SCF energy = -75.888161474508 + One-electron energy = -126.766930615142 + Two-electron energy = 39.428667315032 + Nuclear repulsion energy = 11.450101825602 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5297 - 2 -1.4929 - 3 -0.7641 - 4 -0.6464 - 5 -0.5217 - 6 0.2301 - 7 0.3490 - 8 1.0405 - 9 1.1081 - 10 1.1619 - 11 1.4505 - 12 1.4905 - 13 1.5754 - 14 1.9311 - 15 2.0081 + 1 -20.5297 + 2 -1.4929 + 3 -0.7641 + 4 -0.6464 + 5 -0.5217 + 6 0.2301 + 7 0.3490 + 8 1.0405 + 9 1.1081 + 10 1.1619 + 11 1.4505 + 12 1.4905 + 13 1.5754 + 14 1.9311 + 15 2.0081 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.492926D+00 - MO Center= 1.3D-08, -9.0D-16, -1.5D-01, r^2= 4.3D-01 + MO Center= 1.3D-08, 2.9D-14, -1.5D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.464212 1 O s 6 0.304006 1 O s - 1 -0.202697 1 O s 18 0.189455 3 H s - 16 0.189455 2 H s 5 -0.174894 1 O pz + 1 -0.202697 1 O s 16 0.189455 2 H s + 18 0.189455 3 H s 5 -0.174894 1 O pz Vector 3 Occ=2.000000D+00 E=-7.640892D-01 - MO Center= -2.3D-08, -1.9D-14, -8.1D-02, r^2= 6.1D-01 + MO Center= -2.3D-08, -1.5D-14, -8.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.554651 1 O px 7 0.284449 1 O px - 18 0.242533 3 H s 16 -0.242533 2 H s + 16 -0.242533 2 H s 18 0.242533 3 H s Vector 4 Occ=2.000000D+00 E=-6.464055D-01 - MO Center= 2.7D-09, 5.4D-14, 2.7D-01, r^2= 5.6D-01 + MO Center= 2.7D-09, 4.0D-14, 2.7D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.552315 1 O pz 6 0.412324 1 O s 9 0.349061 1 O pz 2 0.209237 1 O s Vector 5 Occ=2.000000D+00 E=-5.216513D-01 - MO Center= 2.4D-09, -1.1D-13, 8.4D-02, r^2= 6.0D-01 + MO Center= 2.4D-09, -1.6D-13, 8.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641673 1 O py 8 0.508333 1 O py Vector 6 Occ=0.000000D+00 E= 2.300513D-01 - MO Center= -3.3D-08, -4.0D-14, -8.1D-01, r^2= 2.3D+00 + MO Center= -3.3D-08, -5.6D-14, -8.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.765874 1 O s 17 -1.163584 2 H s @@ -162486,22 +163366,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.164284 1 O pz Vector 7 Occ=0.000000D+00 E= 3.489904D-01 - MO Center= 3.0D-08, 2.5D-16, -7.0D-01, r^2= 2.7D+00 + MO Center= 3.0D-08, 5.3D-16, -7.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.014193 3 H s 17 -2.014193 2 H s + 17 -2.014193 2 H s 19 2.014193 3 H s 7 -0.872543 1 O px 3 -0.276844 1 O px Vector 8 Occ=0.000000D+00 E= 1.040457D+00 - MO Center= -8.2D-08, 3.5D-15, 1.6D-01, r^2= 1.2D+00 + MO Center= -8.2D-08, 6.3D-15, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.263199 1 O px 16 0.794650 2 H s 18 -0.794650 3 H s 12 0.215155 1 O dxz - 19 -0.172613 3 H s 17 0.172613 2 H s + 17 0.172613 2 H s 19 -0.172613 3 H s Vector 9 Occ=0.000000D+00 E= 1.108073D+00 - MO Center= 4.9D-08, 1.1D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 4.9D-08, 1.9D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.093349 1 O pz 6 0.973986 1 O s @@ -162511,13 +163391,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.261786 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.161935D+00 - MO Center= 1.3D-09, 2.1D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-09, -3.2D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037610 1 O py 4 -0.960992 1 O py Vector 11 Occ=0.000000D+00 E= 1.450539D+00 - MO Center= -3.4D-07, -1.3D-13, -4.8D-01, r^2= 1.5D+00 + MO Center= -3.4D-07, -1.6D-13, -4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.248404 1 O s 2 -1.669948 1 O s @@ -162527,31 +163407,31 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.440322 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.490503D+00 - MO Center= 2.8D-07, 2.0D-15, -1.3D-01, r^2= 1.2D+00 + MO Center= 2.8D-07, 1.7D-15, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.343374 1 O px 19 -1.327555 3 H s - 17 1.327554 2 H s 3 -1.027959 1 O px + 7 1.343374 1 O px 17 1.327554 2 H s + 19 -1.327555 3 H s 3 -1.027959 1 O px 12 -0.395882 1 O dxz 16 -0.335234 2 H s 18 0.335234 3 H s Vector 13 Occ=0.000000D+00 E= 1.575406D+00 - MO Center= 7.0D-08, 9.8D-14, -1.2D-01, r^2= 7.4D-01 + MO Center= 7.0D-08, 1.6D-13, -1.2D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.321536 1 O s 18 -0.859613 3 H s - 16 -0.859612 2 H s 9 -0.611446 1 O pz + 6 1.321536 1 O s 16 -0.859612 2 H s + 18 -0.859613 3 H s 9 -0.611446 1 O pz 5 -0.425520 1 O pz 13 0.401043 1 O dyy 10 -0.299793 1 O dxx 15 -0.296433 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.931142D+00 - MO Center= 2.4D-09, -1.7D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 2.4D-09, 2.7D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.881337 1 O dxx 15 -0.847916 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.008126D+00 - MO Center= -9.6D-09, 1.5D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -9.6D-09, 1.7D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729707 1 O dyz @@ -162559,13 +163439,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.048431641110 0.000000000000 -0.000000101178 - 0.000000000000 4.047006054517 0.000000000000 - -0.000000101178 0.000000000000 1.998574413407 + 2.048431641617 0.000000000000 -0.000000101182 + 0.000000000000 4.047006054765 0.000000000000 + -0.000000101182 0.000000000000 1.998574413149 Mulliken analysis of the total density -------------------------------------- @@ -162583,15 +163463,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.902407 0.000000 0.012200 2 2 0 0 -3.749495 0.000000 1.983057 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.077564 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.059526 0.000000 1.830945 NWChem Property Module @@ -162604,21 +163484,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9024072112 A.U. + Dipole moment 0.9024072113 A.U. DMX -0.0000000148 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9024072112 DMZEFC 0.0000000000 + DMZ -0.9024072113 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9024072112 A.U. + Total dipole 0.9024072113 A.U. - Dipole moment 2.2937076788 Debye(s) + Dipole moment 2.2937076790 Debye(s) DMX -0.0000000377 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2937076788 DMZEFC 0.0000000000 + DMZ -2.2937076790 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2937076788 DEBYE(S) + Total dipole 2.2937076790 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -162636,8 +163516,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -162651,7 +163531,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 92.1s + Forming initial guess at 179.3s Loading old vectors from job with title : @@ -162659,7 +163539,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 92.1s + Starting SCF solution at 179.3s @@ -162674,76 +163554,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8840614414 1.26D-01 6.71D-02 86.4 - 2 -75.8851157056 5.58D-03 3.13D-03 86.4 - 3 -75.8851180637 9.95D-06 5.00D-06 86.4 - 4 -75.8851180637 2.01D-08 9.92D-09 86.5 + 1 -75.8840614414 1.26D-01 6.71D-02 176.0 + 2 -75.8851157056 5.58D-03 3.13D-03 176.0 + 3 -75.8851180637 9.95D-06 5.00D-06 176.1 + 4 -75.8851180637 2.01D-08 9.92D-09 176.2 Final RHF results ------------------ - Total SCF energy = -75.885118063724 - One-electron energy = -126.981157091579 - Two-electron energy = 39.530073155759 - Nuclear repulsion energy = 11.565965872095 + Total SCF energy = -75.885118063714 + One-electron energy = -126.981157091492 + Two-electron energy = 39.530073155706 + Nuclear repulsion energy = 11.565965872072 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5252 - 2 -1.4875 - 3 -0.7958 - 4 -0.6312 - 5 -0.5208 - 6 0.2362 - 7 0.3478 - 8 1.0601 - 9 1.1111 - 10 1.1626 - 11 1.4633 - 12 1.5058 - 13 1.5625 - 14 1.9363 - 15 2.0005 + 1 -20.5252 + 2 -1.4875 + 3 -0.7958 + 4 -0.6312 + 5 -0.5208 + 6 0.2362 + 7 0.3478 + 8 1.0601 + 9 1.1111 + 10 1.1626 + 11 1.4633 + 12 1.5058 + 13 1.5625 + 14 1.9363 + 15 2.0005 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.487507D+00 - MO Center= 1.5D-08, 1.5D-15, -1.3D-01, r^2= 4.3D-01 + MO Center= 1.5D-08, 3.1D-14, -1.3D-01, r^2= 4.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468577 1 O s 6 0.307618 1 O s - 1 -0.205154 1 O s 18 0.188218 3 H s - 16 0.188218 2 H s 5 -0.166433 1 O pz + 1 -0.205154 1 O s 16 0.188218 2 H s + 18 0.188218 3 H s 5 -0.166433 1 O pz Vector 3 Occ=2.000000D+00 E=-7.957565D-01 - MO Center= -2.3D-08, -1.9D-14, -7.9D-02, r^2= 6.0D-01 + MO Center= -2.3D-08, -1.5D-14, -7.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.552604 1 O px 7 0.269097 1 O px - 18 0.248717 3 H s 16 -0.248717 2 H s + 16 -0.248717 2 H s 18 0.248717 3 H s Vector 4 Occ=2.000000D+00 E=-6.311533D-01 - MO Center= 1.5D-09, 4.8D-14, 2.7D-01, r^2= 5.6D-01 + MO Center= 1.5D-09, 3.2D-14, 2.7D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.564079 1 O pz 6 0.390225 1 O s 9 0.365867 1 O pz 2 0.195772 1 O s Vector 5 Occ=2.000000D+00 E=-5.208409D-01 - MO Center= 2.5D-09, -1.1D-13, 8.0D-02, r^2= 6.0D-01 + MO Center= 2.5D-09, -1.6D-13, 8.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641599 1 O py 8 0.508568 1 O py Vector 6 Occ=0.000000D+00 E= 2.361601D-01 - MO Center= -3.4D-08, -3.8D-14, -7.5D-01, r^2= 2.4D+00 + MO Center= -3.4D-08, -5.3D-14, -7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.821406 1 O s 17 -1.190958 2 H s @@ -162751,23 +163631,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.152077 1 O pz Vector 7 Occ=0.000000D+00 E= 3.477899D-01 - MO Center= 3.1D-08, 2.0D-16, -6.7D-01, r^2= 2.7D+00 + MO Center= 3.1D-08, 4.3D-16, -6.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.966964 3 H s 17 -1.966964 2 H s + 17 -1.966964 2 H s 19 1.966964 3 H s 7 -0.893100 1 O px 3 -0.271019 1 O px Vector 8 Occ=0.000000D+00 E= 1.060143D+00 - MO Center= -9.7D-08, 4.2D-15, 2.1D-01, r^2= 1.2D+00 + MO Center= -9.7D-08, 7.3D-15, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.408413 1 O px 18 -0.791577 3 H s - 16 0.791577 2 H s 19 -0.311453 3 H s - 17 0.311453 2 H s 12 0.206744 1 O dxz + 7 1.408413 1 O px 16 0.791577 2 H s + 18 -0.791577 3 H s 17 0.311453 2 H s + 19 -0.311453 3 H s 12 0.206744 1 O dxz 3 -0.159186 1 O px Vector 9 Occ=0.000000D+00 E= 1.111141D+00 - MO Center= 6.8D-08, 7.4D-14, 5.7D-01, r^2= 1.1D+00 + MO Center= 6.8D-08, 1.4D-13, 5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.113049 1 O pz 6 0.844720 1 O s @@ -162777,13 +163657,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.244413 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.162586D+00 - MO Center= 1.2D-09, 5.6D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.2D-09, 2.5D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037576 1 O py 4 -0.961049 1 O py Vector 11 Occ=0.000000D+00 E= 1.463330D+00 - MO Center= -2.3D-07, -1.4D-13, -4.3D-01, r^2= 1.6D+00 + MO Center= -2.3D-07, -1.7D-13, -4.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.505187 1 O s 2 -1.704566 1 O s @@ -162793,32 +163673,32 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.406157 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.505792D+00 - MO Center= 1.9D-08, 2.1D-15, -1.4D-01, r^2= 1.2D+00 + MO Center= 1.9D-08, 2.0D-15, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.334289 1 O px 19 -1.288865 3 H s - 17 1.288864 2 H s 3 -1.029248 1 O px + 7 1.334289 1 O px 17 1.288864 2 H s + 19 -1.288865 3 H s 3 -1.029248 1 O px 12 -0.442569 1 O dxz 16 -0.334885 2 H s 18 0.334884 3 H s Vector 13 Occ=0.000000D+00 E= 1.562512D+00 - MO Center= 2.1D-07, 1.0D-13, -1.7D-01, r^2= 7.0D-01 + MO Center= 2.1D-07, 1.7D-13, -1.7D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.844024 3 H s 16 0.844024 2 H s + 16 0.844024 2 H s 18 0.844024 3 H s 6 -0.672418 1 O s 5 0.486173 1 O pz 13 -0.439439 1 O dyy 9 0.368142 1 O pz 10 0.356181 1 O dxx 2 -0.190989 1 O s Vector 14 Occ=0.000000D+00 E= 1.936274D+00 - MO Center= 1.5D-09, 4.7D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.5D-09, 7.1D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.950475 1 O dzz 10 -0.739550 1 O dxx 6 -0.198926 1 O s 13 -0.178141 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.000478D+00 - MO Center= -1.3D-09, 1.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.3D-09, 5.3D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -162830,9 +163710,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.743237947502 0.000000000000 -0.000000095914 - 0.000000000000 3.975279357058 0.000000000000 - -0.000000095914 0.000000000000 2.232041409556 + 1.743237947988 0.000000000000 -0.000000095918 + 0.000000000000 3.975279357054 0.000000000000 + -0.000000095918 0.000000000000 2.232041409066 Mulliken analysis of the total density -------------------------------------- @@ -162850,15 +163730,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.851619 0.000000 0.085224 2 2 0 0 -3.565290 0.000000 2.214711 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.055291 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.190680 0.000000 1.558868 NWChem Property Module @@ -162873,19 +163753,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8516189725 A.U. + Dipole moment 0.8516189726 A.U. DMX -0.0000000156 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8516189725 DMZEFC 0.0000000000 + DMZ -0.8516189726 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8516189725 A.U. + Total dipole 0.8516189726 A.U. - Dipole moment 2.1646158767 Debye(s) + Dipole moment 2.1646158769 Debye(s) DMX -0.0000000398 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1646158767 DMZEFC 0.0000000000 + DMZ -2.1646158769 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1646158767 DEBYE(S) + Total dipole 2.1646158769 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -162903,8 +163783,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -162918,7 +163798,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 92.2s + Forming initial guess at 179.6s Loading old vectors from job with title : @@ -162926,7 +163806,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 92.2s + Starting SCF solution at 179.6s @@ -162941,99 +163821,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8814277374 1.22D-01 5.99D-02 86.5 - 2 -75.8823758302 5.95D-03 3.40D-03 86.5 - 3 -75.8823782494 7.72D-06 3.54D-06 86.6 - 4 -75.8823782494 5.96D-08 3.56D-08 86.6 + 1 -75.8814277373 1.22D-01 5.99D-02 176.3 + 2 -75.8823758302 5.95D-03 3.40D-03 176.3 + 3 -75.8823782493 7.72D-06 3.54D-06 176.4 + 4 -75.8823782493 5.96D-08 3.56D-08 176.5 Final RHF results ------------------ - Total SCF energy = -75.882378249392 - One-electron energy = -127.112956385248 - Two-electron energy = 39.595696431672 - Nuclear repulsion energy = 11.634881704184 + Total SCF energy = -75.882378249345 + One-electron energy = -127.112956385784 + Two-electron energy = 39.595696431884 + Nuclear repulsion energy = 11.634881704555 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5215 - 2 -1.4800 - 3 -0.8246 - 4 -0.6151 - 5 -0.5196 - 6 0.2415 - 7 0.3455 - 8 1.0893 - 9 1.1148 - 10 1.1633 - 11 1.4587 - 12 1.5195 - 13 1.5240 - 14 1.9602 - 15 1.9885 + 1 -20.5215 + 2 -1.4800 + 3 -0.8246 + 4 -0.6151 + 5 -0.5196 + 6 0.2415 + 7 0.3455 + 8 1.0893 + 9 1.1148 + 10 1.1633 + 11 1.4587 + 12 1.5195 + 13 1.5240 + 14 1.9602 + 15 1.9885 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.479980D+00 - MO Center= 1.6D-08, 4.1D-15, -1.2D-01, r^2= 4.4D-01 + MO Center= 1.6D-08, 3.3D-14, -1.2D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472179 1 O s 6 0.315423 1 O s - 1 -0.207475 1 O s 18 0.185837 3 H s - 16 0.185837 2 H s 5 -0.155602 1 O pz + 1 -0.207475 1 O s 16 0.185837 2 H s + 18 0.185837 3 H s 5 -0.155602 1 O pz Vector 3 Occ=2.000000D+00 E=-8.245629D-01 - MO Center= -2.4D-08, -1.9D-14, -7.5D-02, r^2= 5.9D-01 + MO Center= -2.4D-08, -1.4D-14, -7.5D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.550816 1 O px 18 0.254454 3 H s - 16 -0.254454 2 H s 7 0.253993 1 O px + 3 0.550816 1 O px 7 0.253993 1 O px + 16 -0.254454 2 H s 18 0.254454 3 H s Vector 4 Occ=2.000000D+00 E=-6.150882D-01 - MO Center= 7.6D-10, 4.1D-14, 2.7D-01, r^2= 5.6D-01 + MO Center= 7.6D-10, 2.1D-14, 2.7D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.574667 1 O pz 9 0.382605 1 O pz 6 0.367114 1 O s 2 0.181644 1 O s Vector 5 Occ=2.000000D+00 E=-5.196329D-01 - MO Center= 2.5D-09, -1.1D-13, 7.7D-02, r^2= 6.0D-01 + MO Center= 2.5D-09, -1.6D-13, 7.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641414 1 O py 8 0.508943 1 O py Vector 6 Occ=0.000000D+00 E= 2.414639D-01 - MO Center= -3.7D-08, -3.6D-14, -6.9D-01, r^2= 2.5D+00 + MO Center= -3.7D-08, -5.1D-14, -6.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.865988 1 O s 17 -1.213521 2 H s 19 -1.213521 3 H s 9 -0.455533 1 O pz Vector 7 Occ=0.000000D+00 E= 3.455147D-01 - MO Center= 3.3D-08, 1.7D-16, -6.3D-01, r^2= 2.8D+00 + MO Center= 3.3D-08, 3.6D-16, -6.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.923217 3 H s 17 -1.923217 2 H s + 17 -1.923217 2 H s 19 1.923217 3 H s 7 -0.913358 1 O px 3 -0.265384 1 O px Vector 8 Occ=0.000000D+00 E= 1.089304D+00 - MO Center= -1.6D-07, 5.1D-15, 2.5D-01, r^2= 1.2D+00 + MO Center= -1.6D-07, 8.7D-15, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.558113 1 O px 18 -0.786635 3 H s - 16 0.786635 2 H s 19 -0.445955 3 H s - 17 0.445954 2 H s 12 0.213505 1 O dxz + 7 1.558113 1 O px 16 0.786635 2 H s + 18 -0.786635 3 H s 17 0.445954 2 H s + 19 -0.445955 3 H s 12 0.213505 1 O dxz 3 -0.181161 1 O px Vector 9 Occ=0.000000D+00 E= 1.114784D+00 - MO Center= 1.3D-07, 4.1D-14, 5.1D-01, r^2= 1.1D+00 + MO Center= 1.3D-07, 8.5D-14, 5.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.129006 1 O pz 5 -0.763962 1 O pz @@ -163043,23 +163923,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.223134 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.163257D+00 - MO Center= 1.1D-09, 1.0D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 1.1D-09, 9.7D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037460 1 O py 4 -0.961203 1 O py Vector 11 Occ=0.000000D+00 E= 1.458712D+00 - MO Center= 2.7D-08, -1.3D-13, -3.1D-01, r^2= 1.5D+00 + MO Center= 2.7D-08, -1.5D-13, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.464566 1 O s 2 -1.517621 1 O s - 9 -1.111357 1 O pz 19 -1.048638 3 H s - 17 -1.048638 2 H s 10 -0.680965 1 O dxx + 9 -1.111357 1 O pz 17 -1.048638 2 H s + 19 -1.048638 3 H s 10 -0.680965 1 O dxx 16 -0.444084 2 H s 18 -0.444084 3 H s 15 -0.402076 1 O dzz 13 -0.257270 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.519535D+00 - MO Center= -5.5D-06, 2.2D-15, -1.4D-01, r^2= 1.2D+00 + MO Center= -5.5D-06, 2.0D-15, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.314505 1 O px 17 1.247583 2 H s @@ -163068,24 +163948,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.339569 3 H s Vector 13 Occ=0.000000D+00 E= 1.524003D+00 - MO Center= 5.5D-06, 7.6D-14, -2.7D-01, r^2= 8.7D-01 + MO Center= 5.5D-06, 1.1D-13, -2.7D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.226843 1 O s 2 -0.876854 1 O s - 18 0.715469 3 H s 16 0.715465 2 H s - 5 0.596691 1 O pz 19 -0.582693 3 H s - 17 -0.582677 2 H s 13 -0.514857 1 O dyy + 16 0.715465 2 H s 18 0.715469 3 H s + 5 0.596691 1 O pz 17 -0.582677 2 H s + 19 -0.582693 3 H s 13 -0.514857 1 O dyy 15 -0.231160 1 O dzz 9 -0.167456 1 O pz Vector 14 Occ=0.000000D+00 E= 1.960210D+00 - MO Center= 1.0D-09, 1.3D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 1.0D-09, 1.6D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.992675 1 O dzz 10 -0.596881 1 O dxx 13 -0.360241 1 O dyy 6 -0.275136 1 O s Vector 15 Occ=0.000000D+00 E= 1.988473D+00 - MO Center= 4.7D-10, 1.2D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 4.7D-10, 4.0D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -163097,9 +163977,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.462649389338 0.000000000000 -0.000000090787 - 0.000000000000 3.941051520831 0.000000000000 - -0.000000090787 0.000000000000 2.478402131493 + 1.462649389802 0.000000000000 -0.000000090790 + 0.000000000000 3.941051520548 0.000000000000 + -0.000000090790 0.000000000000 2.478402130747 Mulliken analysis of the total density -------------------------------------- @@ -163117,15 +163997,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.799664 0.000000 0.158247 2 2 0 0 -3.387679 0.000000 2.459159 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.039697 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.318797 0.000000 1.309850 NWChem Property Module @@ -163140,19 +164020,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7996637847 A.U. + Dipole moment 0.7996637848 A.U. DMX -0.0000000165 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7996637847 DMZEFC 0.0000000000 + DMZ -0.7996637848 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7996637847 A.U. + Total dipole 0.7996637848 A.U. - Dipole moment 2.0325579634 Debye(s) + Dipole moment 2.0325579636 Debye(s) DMX -0.0000000419 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0325579634 DMZEFC 0.0000000000 + DMZ -2.0325579636 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0325579634 DEBYE(S) + Total dipole 2.0325579636 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -163170,8 +164050,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -163185,7 +164065,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 92.3s + Forming initial guess at 179.9s Loading old vectors from job with title : @@ -163193,7 +164073,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 92.3s + Starting SCF solution at 179.9s @@ -163208,125 +164088,125 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8802555143 1.24D-01 4.77D-02 86.6 - 2 -75.8811764620 5.28D-03 2.49D-03 86.6 - 3 -75.8811782650 5.76D-06 2.30D-06 86.7 - 4 -75.8811782650 1.99D-08 9.94D-09 86.7 + 1 -75.8802555142 1.24D-01 4.77D-02 176.5 + 2 -75.8811764619 5.28D-03 2.49D-03 176.6 + 3 -75.8811782649 5.76D-06 2.30D-06 176.7 + 4 -75.8811782649 1.99D-08 9.94D-09 176.7 Final RHF results ------------------ - Total SCF energy = -75.881178265033 - One-electron energy = -127.157767934037 - Two-electron energy = 39.624088211417 - Nuclear repulsion energy = 11.652501457586 + Total SCF energy = -75.881178264947 + One-electron energy = -127.157767935265 + Two-electron energy = 39.624088211937 + Nuclear repulsion energy = 11.652501458381 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5185 - 2 -1.4706 - 3 -0.8493 - 4 -0.5985 - 5 -0.5180 - 6 0.2459 - 7 0.3425 - 8 1.1185 - 9 1.1278 - 10 1.1640 - 11 1.4083 - 12 1.5075 - 13 1.5315 - 14 1.9772 - 15 1.9898 + 1 -20.5185 + 2 -1.4706 + 3 -0.8493 + 4 -0.5985 + 5 -0.5180 + 6 0.2459 + 7 0.3425 + 8 1.1185 + 9 1.1278 + 10 1.1640 + 11 1.4083 + 12 1.5075 + 13 1.5315 + 14 1.9772 + 15 1.9898 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.470571D+00 - MO Center= 1.8D-08, 6.9D-15, -1.0D-01, r^2= 4.4D-01 + MO Center= 1.8D-08, 3.6D-14, -1.0D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475070 1 O s 6 0.326769 1 O s - 1 -0.209558 1 O s 18 0.182180 3 H s - 16 0.182180 2 H s + 1 -0.209558 1 O s 16 0.182180 2 H s + 18 0.182180 3 H s Vector 3 Occ=2.000000D+00 E=-8.493140D-01 - MO Center= -2.4D-08, -1.9D-14, -6.9D-02, r^2= 5.9D-01 + MO Center= -2.4D-08, -1.4D-14, -6.9D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.549013 1 O px 18 0.259896 3 H s - 16 -0.259896 2 H s 7 0.239371 1 O px + 3 0.549013 1 O px 16 -0.259896 2 H s + 18 0.259896 3 H s 7 0.239371 1 O px Vector 4 Occ=2.000000D+00 E=-5.984556D-01 - MO Center= 2.5D-10, 3.3D-14, 2.6D-01, r^2= 5.6D-01 + MO Center= 2.5D-10, 8.9D-15, 2.6D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.584235 1 O pz 9 0.399668 1 O pz 6 0.342434 1 O s 2 0.166865 1 O s Vector 5 Occ=2.000000D+00 E=-5.179872D-01 - MO Center= 2.5D-09, -1.0D-13, 7.4D-02, r^2= 6.0D-01 + MO Center= 2.5D-09, -1.6D-13, 7.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641055 1 O py 8 0.509516 1 O py Vector 6 Occ=0.000000D+00 E= 2.458853D-01 - MO Center= -4.1D-08, -3.5D-14, -6.2D-01, r^2= 2.7D+00 + MO Center= -4.1D-08, -4.9D-14, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.898795 1 O s 17 -1.230649 2 H s 19 -1.230649 3 H s 9 -0.421452 1 O pz Vector 7 Occ=0.000000D+00 E= 3.424642D-01 - MO Center= 3.7D-08, 1.4D-16, -5.9D-01, r^2= 2.9D+00 + MO Center= 3.7D-08, 3.0D-16, -5.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.882154 3 H s 17 -1.882154 2 H s + 17 -1.882154 2 H s 19 1.882154 3 H s 7 -0.933323 1 O px 3 -0.260263 1 O px Vector 8 Occ=0.000000D+00 E= 1.118522D+00 - MO Center= -3.3D-07, 6.2D-15, 4.4D-01, r^2= 1.2D+00 + MO Center= -3.3D-07, 3.0D-14, 4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.143030 1 O pz 5 -0.774086 1 O pz 6 0.542885 1 O s 2 -0.504065 1 O s - 18 0.342682 3 H s 16 0.342681 2 H s + 16 0.342681 2 H s 18 0.342682 3 H s 15 -0.229535 1 O dzz 13 -0.209309 1 O dyy 10 -0.190091 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.127815D+00 - MO Center= 3.0D-07, 6.2D-15, 2.9D-01, r^2= 1.2D+00 + MO Center= 3.0D-07, 1.0D-14, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.707835 1 O px 16 0.777705 2 H s - 18 -0.777705 3 H s 19 -0.573795 3 H s - 17 0.573795 2 H s 12 0.237181 1 O dxz + 18 -0.777705 3 H s 17 0.573795 2 H s + 19 -0.573795 3 H s 12 0.237181 1 O dxz 3 -0.213714 1 O px Vector 10 Occ=0.000000D+00 E= 1.164013D+00 - MO Center= 9.9D-10, 1.6D-13, 9.9D-02, r^2= 1.1D+00 + MO Center= 9.9D-10, 1.9D-13, 9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037235 1 O py 4 -0.961489 1 O py Vector 11 Occ=0.000000D+00 E= 1.408316D+00 - MO Center= 3.7D-08, -5.0D-14, -1.7D-01, r^2= 1.1D+00 + MO Center= 3.7D-08, -3.9D-14, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.308038 1 O s 2 -0.915247 1 O s 9 -0.736355 1 O pz 16 -0.710765 2 H s 18 -0.710765 3 H s 10 -0.666193 1 O dxx - 19 -0.619179 3 H s 17 -0.619178 2 H s + 17 -0.619178 2 H s 19 -0.619179 3 H s 15 -0.196743 1 O dzz 5 -0.180740 1 O pz Vector 12 Occ=0.000000D+00 E= 1.507549D+00 - MO Center= -1.1D-06, -3.2D-14, -3.7D-01, r^2= 1.3D+00 + MO Center= -1.1D-06, -3.8D-14, -3.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.308320 1 O s 2 -1.532094 1 O s @@ -163336,22 +164216,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.416222 2 H s 18 0.416221 3 H s Vector 13 Occ=0.000000D+00 E= 1.531496D+00 - MO Center= 1.1D-06, 2.4D-15, -1.4D-01, r^2= 1.1D+00 + MO Center= 1.1D-06, 2.1D-15, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.279513 1 O px 19 -1.201322 3 H s - 17 1.201320 2 H s 3 -1.024693 1 O px - 12 -0.526364 1 O dxz 18 0.351238 3 H s - 16 -0.351237 2 H s + 7 1.279513 1 O px 17 1.201320 2 H s + 19 -1.201322 3 H s 3 -1.024693 1 O px + 12 -0.526364 1 O dxz 16 -0.351237 2 H s + 18 0.351238 3 H s Vector 14 Occ=0.000000D+00 E= 1.977214D+00 - MO Center= 9.3D-10, 1.1D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= 9.3D-10, 2.7D-15, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 1.989831D+00 - MO Center= 9.4D-10, 1.8D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 9.4D-10, 2.1D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000848 1 O dzz 13 -0.497265 1 O dyy @@ -163364,9 +164244,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.206665966620 0.000000000000 -0.000000085795 - 0.000000000000 3.944322545836 0.000000000000 - -0.000000085795 0.000000000000 2.737656579216 + 1.206665966640 0.000000000000 -0.000000085799 + 0.000000000000 3.944322545286 0.000000000000 + -0.000000085799 0.000000000000 2.737656578646 Mulliken analysis of the total density -------------------------------------- @@ -163382,17 +164262,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.746067 0.000000 0.231271 2 2 0 0 -3.216197 0.000000 2.716401 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.031547 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.444012 0.000000 1.083891 NWChem Property Module @@ -163407,12 +164287,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7460674902 A.U. + Dipole moment 0.7460674903 A.U. DMX -0.0000000174 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7460674902 DMZEFC 0.0000000000 + DMZ -0.7460674903 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7460674902 A.U. + Total dipole 0.7460674903 A.U. Dipole moment 1.8963287417 Debye(s) DMX -0.0000000442 DMXEFC 0.0000000000 @@ -163437,8 +164317,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -163452,7 +164332,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 92.5s + Forming initial guess at 180.1s Loading old vectors from job with title : @@ -163460,7 +164340,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 92.5s + Starting SCF solution at 180.1s @@ -163475,124 +164355,124 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8814755143 1.29D-01 5.46D-02 86.7 - 2 -75.8824296059 2.73D-03 1.31D-03 86.8 - 3 -75.8824301817 3.18D-06 1.42D-06 86.8 - 4 -75.8824301817 3.15D-08 1.79D-08 86.8 + 1 -75.8814755142 1.29D-01 5.46D-02 176.8 + 2 -75.8824296058 2.73D-03 1.31D-03 176.8 + 3 -75.8824301815 3.18D-06 1.42D-06 176.9 + 4 -75.8824301815 3.15D-08 1.79D-08 177.0 Final RHF results ------------------ - Total SCF energy = -75.882430181661 - One-electron energy = -127.114521847194 - Two-electron energy = 39.615320098926 - Nuclear repulsion energy = 11.616771566608 + Total SCF energy = -75.882430181538 + One-electron energy = -127.114521849002 + Two-electron energy = 39.615320099688 + Nuclear repulsion energy = 11.616771567776 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5160 - 2 -1.4595 - 3 -0.8690 - 4 -0.5816 - 5 -0.5158 - 6 0.2493 - 7 0.3389 - 8 1.1214 - 9 1.1649 - 10 1.1752 - 11 1.3348 - 12 1.5047 - 13 1.5416 - 14 1.9672 - 15 2.0174 + 1 -20.5160 + 2 -1.4595 + 3 -0.8690 + 4 -0.5816 + 5 -0.5158 + 6 0.2493 + 7 0.3389 + 8 1.1214 + 9 1.1649 + 10 1.1752 + 11 1.3348 + 12 1.5047 + 13 1.5416 + 14 1.9672 + 15 2.0174 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.459519D+00 - MO Center= 1.9D-08, 2.1D-14, -8.4D-02, r^2= 4.5D-01 + MO Center= 1.9D-08, 9.3D-15, -8.4D-02, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477333 1 O s 6 0.340552 1 O s - 1 -0.211311 1 O s 18 0.177231 3 H s - 16 0.177231 2 H s + 1 -0.211311 1 O s 16 0.177231 2 H s + 18 0.177231 3 H s Vector 3 Occ=2.000000D+00 E=-8.690049D-01 - MO Center= -2.4D-08, -1.8D-14, -6.1D-02, r^2= 5.9D-01 + MO Center= -2.4D-08, -1.4D-14, -6.1D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.546998 1 O px 18 0.264903 3 H s - 16 -0.264903 2 H s 7 0.225867 1 O px + 3 0.546998 1 O px 16 -0.264903 2 H s + 18 0.264903 3 H s 7 0.225867 1 O px Vector 4 Occ=2.000000D+00 E=-5.815842D-01 - MO Center= -6.0D-11, 2.0D-14, 2.4D-01, r^2= 5.7D-01 + MO Center= -6.0D-11, -2.4D-14, 2.4D-01, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.592887 1 O pz 9 0.417175 1 O pz 6 0.315804 1 O s 2 0.151426 1 O s Vector 5 Occ=2.000000D+00 E=-5.158455D-01 - MO Center= 2.4D-09, -8.5D-14, 7.2D-02, r^2= 6.0D-01 + MO Center= 2.4D-09, 7.3D-14, 7.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640472 1 O py 8 0.510332 1 O py Vector 6 Occ=0.000000D+00 E= 2.493008D-01 - MO Center= -4.7D-08, -4.3D-14, -5.4D-01, r^2= 2.8D+00 + MO Center= -4.7D-08, -8.0D-14, -5.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.919452 1 O s 17 -1.241816 2 H s 19 -1.241816 3 H s 9 -0.385648 1 O pz Vector 7 Occ=0.000000D+00 E= 3.389465D-01 - MO Center= 4.3D-08, 1.4D-16, -5.4D-01, r^2= 3.0D+00 + MO Center= 4.3D-08, -1.2D-16, -5.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.842928 3 H s 17 -1.842928 2 H s + 17 -1.842928 2 H s 19 1.842928 3 H s 7 -0.952450 1 O px 3 -0.255877 1 O px Vector 8 Occ=0.000000D+00 E= 1.121372D+00 - MO Center= -4.8D-08, -3.1D-14, 3.3D-01, r^2= 1.2D+00 + MO Center= -4.8D-08, 2.1D-14, 3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.155019 1 O pz 5 -0.771784 1 O pz - 2 -0.428299 1 O s 18 0.387522 3 H s - 16 0.387522 2 H s 6 0.324482 1 O s + 2 -0.428299 1 O s 16 0.387522 2 H s + 18 0.387522 3 H s 6 0.324482 1 O s 15 -0.203290 1 O dzz 13 -0.189286 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.164933D+00 - MO Center= 9.2D-10, 1.8D-13, 9.4D-02, r^2= 1.1D+00 + MO Center= 9.2D-10, 8.6D-15, 9.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036881 1 O py 4 -0.961935 1 O py Vector 10 Occ=0.000000D+00 E= 1.175170D+00 - MO Center= 3.8D-09, 7.3D-15, 3.2D-01, r^2= 1.2D+00 + MO Center= 3.8D-09, 4.4D-15, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.854704 1 O px 16 0.763210 2 H s - 18 -0.763210 3 H s 19 -0.694047 3 H s - 17 0.694047 2 H s 12 0.276213 1 O dxz + 18 -0.763210 3 H s 17 0.694047 2 H s + 19 -0.694047 3 H s 12 0.276213 1 O dxz 3 -0.258729 1 O px Vector 11 Occ=0.000000D+00 E= 1.334820D+00 - MO Center= 2.6D-08, -3.5D-14, -9.0D-02, r^2= 9.4D-01 + MO Center= 2.6D-08, -3.1D-14, -9.0D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.639811 1 O s 18 -0.739781 3 H s - 16 -0.739781 2 H s 2 -0.647494 1 O s + 6 2.639811 1 O s 16 -0.739781 2 H s + 18 -0.739781 3 H s 2 -0.647494 1 O s 10 -0.594265 1 O dxx 9 -0.427212 1 O pz - 19 -0.394766 3 H s 17 -0.394766 2 H s + 17 -0.394766 2 H s 19 -0.394766 3 H s 5 -0.334269 1 O pz Vector 12 Occ=0.000000D+00 E= 1.504669D+00 - MO Center= -6.6D-07, -5.9D-14, -3.6D-01, r^2= 1.5D+00 + MO Center= -6.6D-07, -6.2D-15, -3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.888531 1 O s 2 -1.692151 1 O s @@ -163602,22 +164482,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.325143 1 O dxx 16 0.293190 2 H s Vector 13 Occ=0.000000D+00 E= 1.541594D+00 - MO Center= 6.5D-07, 1.9D-15, -1.3D-01, r^2= 1.1D+00 + MO Center= 6.5D-07, 4.1D-16, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.221859 1 O px 19 -1.146635 3 H s - 17 1.146634 2 H s 3 -1.018087 1 O px - 12 -0.560898 1 O dxz 18 0.372439 3 H s - 16 -0.372438 2 H s + 7 1.221859 1 O px 17 1.146634 2 H s + 19 -1.146635 3 H s 3 -1.018087 1 O px + 12 -0.560898 1 O dxz 16 -0.372438 2 H s + 18 0.372439 3 H s Vector 14 Occ=0.000000D+00 E= 1.967192D+00 - MO Center= 1.1D-09, 1.1D-14, 9.4D-02, r^2= 6.1D-01 + MO Center= 1.1D-09, 9.5D-15, 9.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.017407D+00 - MO Center= 9.8D-10, 2.0D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 9.8D-10, 2.2D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.992192 1 O dzz 13 -0.601147 1 O dyy @@ -163630,9 +164510,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.975287679347 0.000000000000 -0.000000080941 - 0.000000000000 3.985092432074 0.000000000000 - -0.000000080941 0.000000000000 3.009804752727 + 0.975287679380 0.000000000000 -0.000000080944 + 0.000000000000 3.985092431255 0.000000000000 + -0.000000080944 0.000000000000 3.009804751876 Mulliken analysis of the total density -------------------------------------- @@ -163648,14 +164528,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.690078 0.000000 0.304295 2 2 0 0 -3.049437 0.000000 2.986436 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.031448 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -163673,19 +164553,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6900775816 A.U. + Dipole moment 0.6900775817 A.U. DMX -0.0000000183 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6900775816 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6900775817 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6900775816 A.U. + Total dipole 0.6900775817 A.U. - Dipole moment 1.7540155135 Debye(s) + Dipole moment 1.7540155136 Debye(s) DMX -0.0000000466 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7540155135 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.7540155136 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7540155135 DEBYE(S) + Total dipole 1.7540155136 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -163703,8 +164583,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -163718,7 +164598,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 92.6s + Forming initial guess at 180.4s Loading old vectors from job with title : @@ -163726,7 +164606,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 92.6s + Starting SCF solution at 180.4s @@ -163741,105 +164621,105 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8855469451 1.34D-01 5.68D-02 86.9 - 2 -75.8865699588 5.65D-03 3.81D-03 86.9 - 3 -75.8865721137 6.90D-06 2.96D-06 86.9 - 4 -75.8865721137 8.83D-08 4.98D-08 87.0 + 1 -75.8855469449 1.34D-01 5.68D-02 177.0 + 2 -75.8865699587 5.65D-03 3.81D-03 177.1 + 3 -75.8865721135 6.90D-06 2.96D-06 177.2 + 4 -75.8865721135 8.83D-08 4.98D-08 177.3 Final RHF results ------------------ - Total SCF energy = -75.886572113681 - One-electron energy = -126.985595544212 - Two-electron energy = 39.570902312638 - Nuclear repulsion energy = 11.528121117893 + Total SCF energy = -75.886572113527 + One-electron energy = -126.985595546619 + Two-electron energy = 39.570902313648 + Nuclear repulsion energy = 11.528121119444 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5139 - 2 -1.4471 - 3 -0.8829 - 4 -0.5649 - 5 -0.5131 - 6 0.2515 - 7 0.3352 - 8 1.1208 - 9 1.1661 - 10 1.2303 - 11 1.2630 - 12 1.5005 - 13 1.5499 - 14 1.9589 - 15 2.0404 + 1 -20.5139 + 2 -1.4471 + 3 -0.8829 + 4 -0.5649 + 5 -0.5131 + 6 0.2515 + 7 0.3352 + 8 1.1208 + 9 1.1661 + 10 1.2303 + 11 1.2630 + 12 1.5005 + 13 1.5499 + 14 1.9589 + 15 2.0404 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.447052D+00 - MO Center= 1.9D-08, 2.4D-14, -6.7D-02, r^2= 4.6D-01 + MO Center= 1.9D-08, 9.2D-15, -6.7D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479041 1 O s 6 0.355484 1 O s - 1 -0.212664 1 O s 18 0.171088 3 H s - 16 0.171088 2 H s + 1 -0.212664 1 O s 16 0.171088 2 H s + 18 0.171088 3 H s Vector 3 Occ=2.000000D+00 E=-8.829026D-01 - MO Center= -2.4D-08, -1.8D-14, -5.2D-02, r^2= 5.9D-01 + MO Center= -2.4D-08, -1.4D-14, -5.2D-02, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.544646 1 O px 18 0.269119 3 H s - 16 -0.269119 2 H s 7 0.214508 1 O px + 3 0.544646 1 O px 16 -0.269119 2 H s + 18 0.269119 3 H s 7 0.214508 1 O px Vector 4 Occ=2.000000D+00 E=-5.648542D-01 - MO Center= -1.9D-10, 9.2D-15, 2.3D-01, r^2= 5.8D-01 + MO Center= -1.9D-10, -3.0D-14, 2.3D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.600679 1 O pz 9 0.434972 1 O pz 6 0.287014 1 O s Vector 5 Occ=2.000000D+00 E=-5.131398D-01 - MO Center= 2.4D-09, -8.5D-14, 6.9D-02, r^2= 6.0D-01 + MO Center= 2.4D-09, 7.6D-14, 6.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639629 1 O py 8 0.511424 1 O py Vector 6 Occ=0.000000D+00 E= 2.515288D-01 - MO Center= -5.6D-08, -4.2D-14, -4.7D-01, r^2= 2.8D+00 + MO Center= -5.6D-08, -7.8D-14, -4.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.928011 1 O s 17 -1.246624 2 H s 19 -1.246624 3 H s 9 -0.348375 1 O pz Vector 7 Occ=0.000000D+00 E= 3.352388D-01 - MO Center= 5.2D-08, 1.3D-16, -4.8D-01, r^2= 3.1D+00 + MO Center= 5.2D-08, -1.1D-16, -4.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.804643 3 H s 17 -1.804643 2 H s + 17 -1.804643 2 H s 19 1.804643 3 H s 7 -0.969933 1 O px 3 -0.252396 1 O px Vector 8 Occ=0.000000D+00 E= 1.120845D+00 - MO Center= -2.0D-08, -1.5D-14, 1.7D-01, r^2= 1.2D+00 + MO Center= -2.0D-08, 1.3D-14, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.153983 1 O pz 5 -0.733033 1 O pz - 18 0.478812 3 H s 16 0.478812 2 H s + 16 0.478812 2 H s 18 0.478812 3 H s 2 -0.321351 1 O s 15 -0.171746 1 O dzz 13 -0.164000 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.166106D+00 - MO Center= 8.7D-10, 2.6D-13, 8.9D-02, r^2= 1.1D+00 + MO Center= 8.7D-10, 4.1D-14, 8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036385 1 O py 4 -0.962557 1 O py Vector 10 Occ=0.000000D+00 E= 1.230348D+00 - MO Center= -1.9D-07, 8.9D-15, 3.4D-01, r^2= 1.2D+00 + MO Center= -1.9D-07, 5.3D-15, 3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.998734 1 O px 17 0.808261 2 H s @@ -163848,16 +164728,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.319889 1 O px Vector 11 Occ=0.000000D+00 E= 1.262970D+00 - MO Center= 1.9D-07, -1.1D-13, 3.8D-02, r^2= 9.4D-01 + MO Center= 1.9D-07, -4.9D-14, 3.8D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.275926 1 O s 18 -0.694582 3 H s - 16 -0.694581 2 H s 2 -0.552084 1 O s + 6 2.275926 1 O s 16 -0.694581 2 H s + 18 -0.694582 3 H s 2 -0.552084 1 O s 10 -0.534334 1 O dxx 5 -0.474436 1 O pz - 19 -0.266864 3 H s 17 -0.266863 2 H s + 17 -0.266863 2 H s 19 -0.266864 3 H s Vector 12 Occ=0.000000D+00 E= 1.500465D+00 - MO Center= -4.5D-07, -7.8D-14, -3.2D-01, r^2= 1.6D+00 + MO Center= -4.5D-07, -1.0D-14, -3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.099013 1 O s 2 -1.750599 1 O s @@ -163867,22 +164747,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.381273 1 O dxx 16 0.246531 2 H s Vector 13 Occ=0.000000D+00 E= 1.549946D+00 - MO Center= 4.5D-07, 1.7D-15, -1.2D-01, r^2= 1.1D+00 + MO Center= 4.5D-07, 2.3D-16, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.128378 1 O px 19 -1.077643 3 H s - 17 1.077642 2 H s 3 -1.005977 1 O px - 12 -0.592998 1 O dxz 18 0.406937 3 H s - 16 -0.406936 2 H s + 7 1.128378 1 O px 17 1.077642 2 H s + 19 -1.077643 3 H s 3 -1.005977 1 O px + 12 -0.592998 1 O dxz 16 -0.406936 2 H s + 18 0.406937 3 H s Vector 14 Occ=0.000000D+00 E= 1.958891D+00 - MO Center= 1.2D-09, 9.9D-15, 8.9D-02, r^2= 6.1D-01 + MO Center= 1.2D-09, 8.9D-15, 8.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.040356D+00 - MO Center= 1.1D-09, 2.0D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.1D-09, 1.8D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.974457 1 O dzz 13 -0.680165 1 O dyy @@ -163895,9 +164775,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.768514527519 0.000000000000 -0.000000076222 - 0.000000000000 4.063361179544 0.000000000000 - -0.000000076222 0.000000000000 3.294846652025 + 0.768514527561 0.000000000000 -0.000000076226 + 0.000000000000 4.063361178431 0.000000000000 + -0.000000076226 0.000000000000 3.294846650870 Mulliken analysis of the total density -------------------------------------- @@ -163915,12 +164795,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.630760 0.000000 0.377319 2 2 0 0 -2.885096 0.000000 3.269265 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.039810 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -163938,19 +164818,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6307598603 A.U. + Dipole moment 0.6307598604 A.U. DMX -0.0000000193 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6307598603 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6307598604 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6307598603 A.U. + Total dipole 0.6307598604 A.U. - Dipole moment 1.6032437653 Debye(s) - DMX -0.0000000490 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.6032437653 DMZEFC 0.0000000000 + Dipole moment 1.6032437654 Debye(s) + DMX -0.0000000491 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.6032437654 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6032437653 DEBYE(S) + Total dipole 1.6032437654 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -163968,8 +164848,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -163983,7 +164863,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 92.8s + Forming initial guess at 180.7s Loading old vectors from job with title : @@ -163991,7 +164871,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 92.8s + Starting SCF solution at 180.7s @@ -164006,90 +164886,90 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8923954297 1.39D-01 5.40D-02 87.0 - 2 -75.8935093873 7.34D-03 5.16D-03 87.0 - 3 -75.8935133620 1.38D-05 6.98D-06 87.1 - 4 -75.8935133621 2.62D-08 1.48D-08 87.1 + 1 -75.8923954296 1.39D-01 5.40D-02 177.3 + 2 -75.8935093871 7.34D-03 5.16D-03 177.4 + 3 -75.8935133619 1.38D-05 6.98D-06 177.4 + 4 -75.8935133619 2.62D-08 1.48D-08 177.5 Final RHF results ------------------ - Total SCF energy = -75.893513362062 - One-electron energy = -126.776418711999 - Two-electron energy = 39.493539149364 - Nuclear repulsion energy = 11.389366200573 + Total SCF energy = -75.893513361884 + One-electron energy = -126.776418715000 + Two-electron energy = 39.493539150617 + Nuclear repulsion energy = 11.389366202499 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5122 - 2 -1.4334 - 3 -0.8906 - 4 -0.5487 - 5 -0.5098 - 6 0.2523 - 7 0.3316 - 8 1.1093 - 9 1.1676 - 10 1.2069 - 11 1.2917 - 12 1.4927 - 13 1.5571 - 14 1.9528 - 15 2.0585 + 1 -20.5122 + 2 -1.4334 + 3 -0.8906 + 4 -0.5487 + 5 -0.5098 + 6 0.2523 + 7 0.3316 + 8 1.1093 + 9 1.1676 + 10 1.2069 + 11 1.2917 + 12 1.4927 + 13 1.5571 + 14 1.9528 + 15 2.0585 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.433371D+00 - MO Center= 1.9D-08, 2.8D-14, -4.9D-02, r^2= 4.7D-01 + MO Center= 1.9D-08, 8.9D-15, -4.9D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480228 1 O s 6 0.370360 1 O s - 1 -0.213587 1 O s 18 0.163997 3 H s - 16 0.163997 2 H s + 1 -0.213587 1 O s 16 0.163997 2 H s + 18 0.163997 3 H s Vector 3 Occ=2.000000D+00 E=-8.905945D-01 - MO Center= -2.3D-08, -1.8D-14, -4.1D-02, r^2= 6.0D-01 + MO Center= -2.3D-08, -1.4D-14, -4.1D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.541865 1 O px 18 0.272149 3 H s - 16 -0.272149 2 H s 7 0.206466 1 O px + 3 0.541865 1 O px 16 -0.272149 2 H s + 18 0.272149 3 H s 7 0.206466 1 O px Vector 4 Occ=2.000000D+00 E=-5.486600D-01 - MO Center= -1.5D-10, -3.6D-15, 2.1D-01, r^2= 5.9D-01 + MO Center= -1.5D-10, -3.7D-14, 2.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.607615 1 O pz 9 0.452666 1 O pz 6 0.256005 1 O s Vector 5 Occ=2.000000D+00 E=-5.098088D-01 - MO Center= 2.3D-09, -8.3D-14, 6.7D-02, r^2= 6.0D-01 + MO Center= 2.3D-09, 8.1D-14, 6.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638511 1 O py 8 0.512797 1 O py Vector 6 Occ=0.000000D+00 E= 2.523354D-01 - MO Center= -6.6D-08, -4.2D-14, -3.9D-01, r^2= 2.9D+00 + MO Center= -6.6D-08, -7.6D-14, -3.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.924828 1 O s 17 -1.244804 2 H s 19 -1.244804 3 H s 9 -0.309746 1 O pz Vector 7 Occ=0.000000D+00 E= 3.315620D-01 - MO Center= 6.2D-08, 1.3D-16, -4.2D-01, r^2= 3.2D+00 + MO Center= 6.2D-08, -1.0D-16, -4.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.766452 3 H s 17 -1.766452 2 H s + 17 -1.766452 2 H s 19 1.766452 3 H s 7 -0.984991 1 O px 3 -0.249980 1 O px Vector 8 Occ=0.000000D+00 E= 1.109302D+00 - MO Center= -1.9D-08, 1.0D-13, -1.1D-01, r^2= 1.1D+00 + MO Center= -1.9D-08, 2.8D-14, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.063740 1 O pz 16 0.651446 2 H s @@ -164097,13 +164977,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.578264 1 O pz Vector 9 Occ=0.000000D+00 E= 1.167613D+00 - MO Center= 8.4D-10, 3.5D-13, 8.4D-02, r^2= 1.1D+00 + MO Center= 8.4D-10, 7.6D-14, 8.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035743 1 O py 4 -0.963356 1 O py Vector 10 Occ=0.000000D+00 E= 1.206864D+00 - MO Center= -9.5D-08, -2.9D-13, 2.8D-01, r^2= 9.5D-01 + MO Center= -9.5D-08, -9.2D-14, 2.8D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.896426 1 O s 5 -0.687364 1 O pz @@ -164113,16 +164993,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.166162 3 H s Vector 11 Occ=0.000000D+00 E= 1.291676D+00 - MO Center= 8.8D-08, 1.1D-14, 3.5D-01, r^2= 1.3D+00 + MO Center= 8.8D-08, 6.2D-15, 3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.143192 1 O px 19 -0.922025 3 H s - 17 0.922025 2 H s 18 -0.707914 3 H s - 16 0.707914 2 H s 3 -0.405145 1 O px + 7 2.143192 1 O px 17 0.922025 2 H s + 19 -0.922025 3 H s 16 0.707914 2 H s + 18 -0.707914 3 H s 3 -0.405145 1 O px 12 0.372580 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.492700D+00 - MO Center= -3.1D-07, -9.2D-14, -2.8D-01, r^2= 1.7D+00 + MO Center= -3.1D-07, -1.4D-14, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.197500 1 O s 2 -1.780143 1 O s @@ -164132,22 +165012,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.375304 1 O pz 16 0.223399 2 H s Vector 13 Occ=0.000000D+00 E= 1.557105D+00 - MO Center= 3.2D-07, 1.2D-15, -1.1D-01, r^2= 1.0D+00 + MO Center= 3.2D-07, 8.1D-17, -1.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.982698 3 H s 17 -0.982698 2 H s - 3 0.982056 1 O px 7 -0.973079 1 O px - 12 0.629288 1 O dxz 18 -0.461379 3 H s - 16 0.461379 2 H s + 3 0.982056 1 O px 17 -0.982698 2 H s + 19 0.982698 3 H s 7 -0.973079 1 O px + 12 0.629288 1 O dxz 16 0.461379 2 H s + 18 -0.461379 3 H s Vector 14 Occ=0.000000D+00 E= 1.952756D+00 - MO Center= 1.2D-09, 9.3D-15, 8.4D-02, r^2= 6.1D-01 + MO Center= 1.2D-09, 8.0D-15, 8.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.058549D+00 - MO Center= 1.1D-09, 2.0D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.1D-09, 1.5D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.952518 1 O dzz 13 -0.739505 1 O dyy @@ -164160,9 +165040,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.586346511136 0.000000000000 -0.000000071640 - 0.000000000000 4.179128788246 0.000000000000 - -0.000000071640 0.000000000000 3.592782277110 + 0.586346511184 0.000000000000 -0.000000071644 + 0.000000000000 4.179128786812 0.000000000000 + -0.000000071644 0.000000000000 3.592782275628 Mulliken analysis of the total density -------------------------------------- @@ -164180,12 +165060,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.567104 0.000000 0.450343 2 2 0 0 -2.720297 0.000000 3.564887 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.056697 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -164205,17 +165085,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.5671042709 A.U. DMX -0.0000000203 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.5671042709 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.5671042709 A.U. - Dipole moment 1.4414461727 Debye(s) + Dipole moment 1.4414461728 Debye(s) DMX -0.0000000517 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4414461727 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.4414461728 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4414461727 DEBYE(S) + Total dipole 1.4414461728 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -164233,8 +165113,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -164248,7 +165128,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 92.9s + Forming initial guess at 180.9s Loading old vectors from job with title : @@ -164256,7 +165136,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 92.9s + Starting SCF solution at 180.9s @@ -164271,90 +165151,90 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9014663658 1.43D-01 6.75D-02 87.1 - 2 -75.9026823083 8.47D-03 6.15D-03 87.2 - 3 -75.9026882440 2.31D-05 1.14D-05 87.2 - 4 -75.9026882440 5.57D-08 3.45D-08 87.2 + 1 -75.9014663657 1.43D-01 6.75D-02 177.6 + 2 -75.9026823081 8.47D-03 6.15D-03 177.6 + 3 -75.9026882438 2.31D-05 1.14D-05 177.7 + 4 -75.9026882438 5.57D-08 3.45D-08 177.8 Final RHF results ------------------ - Total SCF energy = -75.902688244037 - One-electron energy = -126.494839208828 - Two-electron energy = 39.386802941116 - Nuclear repulsion energy = 11.205348023675 + Total SCF energy = -75.902688243848 + One-electron energy = -126.494839212399 + Two-electron energy = 39.386802942597 + Nuclear repulsion energy = 11.205348025954 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5108 - 2 -1.4186 - 3 -0.8920 - 4 -0.5334 - 5 -0.5058 - 6 0.2515 - 7 0.3281 - 8 1.0754 - 9 1.1695 - 10 1.1804 - 11 1.3562 - 12 1.4814 - 13 1.5649 - 14 1.9492 - 15 2.0728 + 1 -20.5108 + 2 -1.4186 + 3 -0.8920 + 4 -0.5334 + 5 -0.5058 + 6 0.2515 + 7 0.3281 + 8 1.0754 + 9 1.1695 + 10 1.1804 + 11 1.3562 + 12 1.4814 + 13 1.5649 + 14 1.9492 + 15 2.0728 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.418643D+00 - MO Center= 1.9D-08, 3.2D-14, -3.2D-02, r^2= 4.8D-01 + MO Center= 1.9D-08, 8.4D-15, -3.2D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480889 1 O s 6 0.384265 1 O s - 1 -0.214094 1 O s 18 0.156386 3 H s - 16 0.156386 2 H s + 1 -0.214094 1 O s 16 0.156386 2 H s + 18 0.156386 3 H s Vector 3 Occ=2.000000D+00 E=-8.920011D-01 - MO Center= -2.2D-08, -1.8D-14, -2.9D-02, r^2= 6.2D-01 + MO Center= -2.2D-08, -1.4D-14, -2.9D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.538557 1 O px 18 0.273710 3 H s - 16 -0.273710 2 H s 7 0.202719 1 O px + 3 0.538557 1 O px 16 -0.273710 2 H s + 18 0.273710 3 H s 7 0.202719 1 O px Vector 4 Occ=2.000000D+00 E=-5.333728D-01 - MO Center= 3.4D-11, -2.0D-14, 1.9D-01, r^2= 5.9D-01 + MO Center= 3.4D-11, -4.8D-14, 1.9D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.613655 1 O pz 9 0.469665 1 O pz 6 0.222852 1 O s Vector 5 Occ=2.000000D+00 E=-5.058150D-01 - MO Center= 2.3D-09, -7.7D-14, 6.4D-02, r^2= 6.1D-01 + MO Center= 2.3D-09, 9.1D-14, 6.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637136 1 O py 8 0.514426 1 O py Vector 6 Occ=0.000000D+00 E= 2.514609D-01 - MO Center= -7.7D-08, -4.2D-14, -3.1D-01, r^2= 3.0D+00 + MO Center= -7.7D-08, -7.4D-14, -3.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.910349 1 O s 17 -1.236223 2 H s 19 -1.236223 3 H s 9 -0.269686 1 O pz Vector 7 Occ=0.000000D+00 E= 3.280705D-01 - MO Center= 7.4D-08, 1.4D-16, -3.6D-01, r^2= 3.3D+00 + MO Center= 7.4D-08, -1.1D-16, -3.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.727632 3 H s 17 -1.727632 2 H s + 17 -1.727632 2 H s 19 1.727632 3 H s 7 -0.997005 1 O px 3 -0.248795 1 O px Vector 8 Occ=0.000000D+00 E= 1.075377D+00 - MO Center= -3.3D-08, 2.2D-13, -3.0D-01, r^2= 9.3D-01 + MO Center= -3.3D-08, 4.5D-14, -3.0D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.101900 1 O s 16 -0.795159 2 H s @@ -164362,13 +165242,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.301953 1 O pz 10 -0.221665 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.169516D+00 - MO Center= 8.3D-10, 3.7D-13, 7.9D-02, r^2= 1.1D+00 + MO Center= 8.3D-10, 8.3D-14, 7.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034969 1 O py 4 -0.964316 1 O py Vector 10 Occ=0.000000D+00 E= 1.180438D+00 - MO Center= -3.4D-08, -4.2D-13, 4.4D-01, r^2= 9.4D-01 + MO Center= -3.4D-08, -1.1D-13, 4.4D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.340820 1 O s 5 -0.867771 1 O pz @@ -164377,16 +165257,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.276061 3 H s Vector 11 Occ=0.000000D+00 E= 1.356194D+00 - MO Center= 3.7D-08, 1.3D-14, 3.4D-01, r^2= 1.3D+00 + MO Center= 3.7D-08, 7.5D-15, 3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.290578 1 O px 19 -1.046456 3 H s - 17 1.046456 2 H s 18 -0.648216 3 H s - 16 0.648216 2 H s 3 -0.531632 1 O px + 7 2.290578 1 O px 17 1.046456 2 H s + 19 -1.046456 3 H s 16 0.648216 2 H s + 18 -0.648216 3 H s 3 -0.531632 1 O px 12 0.398037 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.481426D+00 - MO Center= -2.1D-07, -1.1D-13, -2.3D-01, r^2= 1.8D+00 + MO Center= -2.1D-07, -1.8D-14, -2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.241283 1 O s 2 -1.795155 1 O s @@ -164396,22 +165276,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.318820 1 O pz 16 0.208804 2 H s Vector 13 Occ=0.000000D+00 E= 1.564851D+00 - MO Center= 2.1D-07, 3.3D-16, -7.9D-02, r^2= 9.6D-01 + MO Center= 2.1D-07, -3.4D-17, -7.9D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.929045 1 O px 19 0.835017 3 H s - 17 -0.835017 2 H s 7 -0.698473 1 O px - 12 0.683092 1 O dxz 18 -0.548480 3 H s - 16 0.548480 2 H s + 3 0.929045 1 O px 17 -0.835017 2 H s + 19 0.835017 3 H s 7 -0.698473 1 O px + 12 0.683092 1 O dxz 16 0.548480 2 H s + 18 -0.548480 3 H s Vector 14 Occ=0.000000D+00 E= 1.949160D+00 - MO Center= 1.2D-09, 8.6D-15, 7.9D-02, r^2= 6.1D-01 + MO Center= 1.2D-09, 7.1D-15, 7.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.072798D+00 - MO Center= 1.2D-09, 2.1D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 1.2D-09, 1.0D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.930054 1 O dzz 13 -0.783165 1 O dyy @@ -164423,9 +165303,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.428783630198 0.000000000000 -0.000000067195 - 0.000000000000 4.332395258180 0.000000000000 - -0.000000067195 0.000000000000 3.903611627982 + 0.428783630249 0.000000000000 -0.000000067198 + 0.000000000000 4.332395256398 0.000000000000 + -0.000000067198 0.000000000000 3.903611626150 Mulliken analysis of the total density -------------------------------------- @@ -164441,14 +165321,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.498227 0.000000 0.523367 2 2 0 0 -2.552244 0.000000 3.873303 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.081689 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -164468,17 +165348,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.4982274646 A.U. DMX -0.0000000213 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.4982274646 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.4982274646 A.U. - Dipole moment 1.2663774703 Debye(s) + Dipole moment 1.2663774705 Debye(s) DMX -0.0000000543 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.2663774703 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.2663774705 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.2663774703 DEBYE(S) + Total dipole 1.2663774705 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -164496,8 +165376,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -164511,7 +165391,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 93.1s + Forming initial guess at 181.2s Loading old vectors from job with title : @@ -164519,7 +165399,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 93.1s + Starting SCF solution at 181.2s @@ -164534,89 +165414,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9118653144 1.46D-01 7.35D-02 87.3 - 2 -75.9131837092 9.46D-03 6.62D-03 87.3 - 3 -75.9131921663 3.14D-05 1.49D-05 87.3 - 4 -75.9131921663 9.67D-08 5.85D-08 87.4 + 1 -75.9118653143 1.46D-01 7.35D-02 177.8 + 2 -75.9131837091 9.46D-03 6.62D-03 177.9 + 3 -75.9131921661 3.14D-05 1.49D-05 178.0 + 4 -75.9131921662 9.67D-08 5.85D-08 178.1 Final RHF results ------------------ - Total SCF energy = -75.913192166338 - One-electron energy = -126.150345971312 - Two-electron energy = 39.254772703887 - Nuclear repulsion energy = 10.982381101087 + Total SCF energy = -75.913192166168 + One-electron energy = -126.150345974772 + Two-electron energy = 39.254772705330 + Nuclear repulsion energy = 10.982381103274 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5096 - 2 -1.4030 - 3 -0.8874 - 4 -0.5193 - 5 -0.5012 - 6 0.2487 - 7 0.3248 - 8 1.0293 - 9 1.1718 - 10 1.1746 - 11 1.4172 - 12 1.4672 - 13 1.5786 - 14 1.9484 - 15 2.0841 + 1 -20.5096 + 2 -1.4030 + 3 -0.8874 + 4 -0.5193 + 5 -0.5012 + 6 0.2487 + 7 0.3248 + 8 1.0293 + 9 1.1718 + 10 1.1746 + 11 1.4172 + 12 1.4672 + 13 1.5786 + 14 1.9484 + 15 2.0841 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.403002D+00 - MO Center= 1.8D-08, 3.5D-14, -1.5D-02, r^2= 4.9D-01 + MO Center= 1.8D-08, 6.7D-15, -1.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481010 1 O s 6 0.396713 1 O s 1 -0.214245 1 O s Vector 3 Occ=2.000000D+00 E=-8.873596D-01 - MO Center= -2.1D-08, -1.8D-14, -1.7D-02, r^2= 6.3D-01 + MO Center= -2.1D-08, -1.4D-14, -1.7D-02, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.534616 1 O px 18 0.273694 3 H s - 16 -0.273694 2 H s 7 0.203802 1 O px + 3 0.534616 1 O px 16 -0.273694 2 H s + 18 0.273694 3 H s 7 0.203802 1 O px Vector 4 Occ=2.000000D+00 E=-5.193064D-01 - MO Center= 3.2D-10, -4.1D-14, 1.6D-01, r^2= 6.0D-01 + MO Center= 3.2D-10, -6.4D-14, 1.6D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.618735 1 O pz 9 0.485262 1 O pz 6 0.187753 1 O s Vector 5 Occ=2.000000D+00 E=-5.011601D-01 - MO Center= 2.2D-09, -6.5D-14, 6.2D-02, r^2= 6.1D-01 + MO Center= 2.2D-09, 1.1D-13, 6.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635552 1 O py 8 0.516254 1 O py Vector 6 Occ=0.000000D+00 E= 2.486675D-01 - MO Center= -8.7D-08, -4.2D-14, -2.4D-01, r^2= 3.0D+00 + MO Center= -8.7D-08, -7.1D-14, -2.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.884922 1 O s 17 -1.220928 2 H s 19 -1.220928 3 H s 9 -0.227971 1 O pz Vector 7 Occ=0.000000D+00 E= 3.248492D-01 - MO Center= 8.5D-08, 1.6D-16, -2.9D-01, r^2= 3.4D+00 + MO Center= 8.5D-08, -1.3D-16, -2.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.687613 3 H s 17 -1.687613 2 H s + 17 -1.687613 2 H s 19 1.687613 3 H s 7 -1.005523 1 O px 3 -0.249002 1 O px Vector 8 Occ=0.000000D+00 E= 1.029309D+00 - MO Center= -4.1D-08, 2.4D-13, -2.8D-01, r^2= 9.3D-01 + MO Center= -4.1D-08, 4.1D-14, -2.8D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.187466 1 O s 16 -0.828989 2 H s @@ -164624,55 +165504,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.260117 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.171842D+00 - MO Center= 8.3D-10, -1.5D-14, 7.4D-02, r^2= 1.1D+00 + MO Center= 8.3D-10, -1.1D-13, 7.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034091 1 O py 4 -0.965400 1 O py Vector 10 Occ=0.000000D+00 E= 1.174566D+00 - MO Center= -1.4D-08, -2.9D-14, 4.0D-01, r^2= 1.0D+00 + MO Center= -1.4D-08, 9.2D-14, 4.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.926382 1 O pz 9 -0.918168 1 O pz - 6 -0.914208 1 O s 2 0.359228 1 O s + 5 0.926382 1 O pz 6 -0.914208 1 O s + 9 -0.918168 1 O pz 2 0.359228 1 O s 10 0.240635 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.417232D+00 - MO Center= -2.5D-08, 1.5D-14, 2.9D-01, r^2= 1.5D+00 + MO Center= -2.5D-08, 8.0D-15, 2.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.410209 1 O px 17 1.188033 2 H s 19 -1.188033 3 H s 3 -0.725867 1 O px - 18 -0.520750 3 H s 16 0.520750 2 H s + 16 0.520750 2 H s 18 -0.520750 3 H s 12 0.355447 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.467249D+00 - MO Center= -6.7D-08, -1.2D-13, -1.9D-01, r^2= 1.8D+00 + MO Center= -6.7D-08, -2.0D-14, -1.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.249617 1 O s 2 -1.800205 1 O s - 19 -1.166783 3 H s 17 -1.166783 2 H s + 17 -1.166783 2 H s 19 -1.166783 3 H s 13 -0.552534 1 O dyy 15 -0.542966 1 O dzz 10 -0.464378 1 O dxx 9 -0.425856 1 O pz 5 0.262823 1 O pz 16 0.197279 2 H s Vector 13 Occ=0.000000D+00 E= 1.578646D+00 - MO Center= 1.2D-07, 1.3D-16, -1.0D-02, r^2= 8.8D-01 + MO Center= 1.2D-07, 2.2D-16, -1.0D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.798661 1 O px 12 0.774686 1 O dxz - 18 -0.685110 3 H s 16 0.685110 2 H s - 19 0.573089 3 H s 17 -0.573089 2 H s + 16 0.685110 2 H s 18 -0.685110 3 H s + 17 -0.573089 2 H s 19 0.573089 3 H s 7 -0.183803 1 O px Vector 14 Occ=0.000000D+00 E= 1.948378D+00 - MO Center= 1.2D-09, 8.5D-15, 7.5D-02, r^2= 6.1D-01 + MO Center= 1.2D-09, 6.3D-15, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.084140D+00 - MO Center= 1.2D-09, 2.0D-14, 9.0D-02, r^2= 6.1D-01 + MO Center= 1.2D-09, 6.0D-15, 9.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.909650 1 O dzz 13 -0.814533 1 O dyy @@ -164684,9 +165564,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.295825884705 0.000000000000 -0.000000062885 - 0.000000000000 4.523160589347 0.000000000000 - -0.000000062885 0.000000000000 4.227334704642 + 0.295825884549 0.000000000000 -0.000000062889 + 0.000000000000 4.523160587549 0.000000000000 + -0.000000062889 0.000000000000 4.227334703000 Mulliken analysis of the total density -------------------------------------- @@ -164702,17 +165582,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.423652 0.000000 0.596391 2 2 0 0 -2.378955 0.000000 4.194513 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.113865 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.008553 0.000000 0.299983 NWChem Property Module @@ -164727,19 +165607,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4236524595 A.U. + Dipole moment 0.4236524594 A.U. DMX -0.0000000223 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4236524595 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4236524594 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4236524595 A.U. + Total dipole 0.4236524594 A.U. - Dipole moment 1.0768252818 Debye(s) + Dipole moment 1.0768252816 Debye(s) DMX -0.0000000567 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0768252818 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0768252816 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.0768252818 DEBYE(S) + Total dipole 1.0768252816 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -164757,8 +165637,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -164772,7 +165652,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 93.2s + Forming initial guess at 181.5s Loading old vectors from job with title : @@ -164780,7 +165660,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 93.2s + Starting SCF solution at 181.5s @@ -164795,89 +165675,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9225321563 1.48D-01 7.18D-02 87.4 - 2 -75.9239431024 1.03D-02 6.76D-03 87.4 - 3 -75.9239548607 3.97D-05 2.25D-05 87.5 - 4 -75.9239548608 1.74D-08 7.86D-09 87.5 + 1 -75.9225321562 1.48D-01 7.18D-02 178.1 + 2 -75.9239431022 1.03D-02 6.76D-03 178.2 + 3 -75.9239548605 3.97D-05 2.25D-05 178.3 + 4 -75.9239548606 1.74D-08 7.86D-09 178.4 Final RHF results ------------------ - Total SCF energy = -75.923954860784 - One-electron energy = -125.753230415522 - Two-electron energy = 39.101655962161 - Nuclear repulsion energy = 10.727619592578 + Total SCF energy = -75.923954860626 + One-electron energy = -125.753230419369 + Two-electron energy = 39.101655963752 + Nuclear repulsion energy = 10.727619594991 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5086 - 2 -1.3866 - 3 -0.8772 - 4 -0.5067 - 5 -0.4959 - 6 0.2438 - 7 0.3219 - 8 0.9854 - 9 1.1746 - 10 1.1753 - 11 1.4509 - 12 1.4604 - 13 1.6115 - 14 1.9505 - 15 2.0935 + 1 -20.5086 + 2 -1.3866 + 3 -0.8772 + 4 -0.5067 + 5 -0.4959 + 6 0.2438 + 7 0.3219 + 8 0.9854 + 9 1.1746 + 10 1.1753 + 11 1.4509 + 12 1.4604 + 13 1.6115 + 14 1.9505 + 15 2.0935 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.386573D+00 - MO Center= 1.7D-08, 6.0D-15, 1.0D-03, r^2= 5.0D-01 + MO Center= 1.7D-08, -1.2D-14, 1.0D-03, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480609 1 O s 6 0.407656 1 O s 1 -0.214130 1 O s Vector 3 Occ=2.000000D+00 E=-8.771862D-01 - MO Center= -2.0D-08, -1.8D-14, -3.4D-03, r^2= 6.5D-01 + MO Center= -2.0D-08, -1.4D-14, -3.4D-03, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.529945 1 O px 18 0.272146 3 H s - 16 -0.272146 2 H s 7 0.209688 1 O px + 3 0.529945 1 O px 16 -0.272146 2 H s + 18 0.272146 3 H s 7 0.209688 1 O px Vector 4 Occ=2.000000D+00 E=-5.066882D-01 - MO Center= 6.6D-10, -1.0D-13, 1.4D-01, r^2= 6.1D-01 + MO Center= 6.6D-10, -1.1D-13, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.622784 1 O pz 9 0.498768 1 O pz 6 0.151007 1 O s Vector 5 Occ=2.000000D+00 E=-4.958973D-01 - MO Center= 2.0D-09, -2.8D-14, 6.0D-02, r^2= 6.1D-01 + MO Center= 2.0D-09, 1.5D-13, 6.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633833 1 O py 8 0.518198 1 O py Vector 6 Occ=0.000000D+00 E= 2.437974D-01 - MO Center= -9.5D-08, -3.4D-14, -1.7D-01, r^2= 3.0D+00 + MO Center= -9.5D-08, -6.3D-14, -1.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.848765 1 O s 17 -1.199227 2 H s 19 -1.199227 3 H s 9 -0.184369 1 O pz Vector 7 Occ=0.000000D+00 E= 3.219144D-01 - MO Center= 9.3D-08, 1.1D-16, -2.2D-01, r^2= 3.4D+00 + MO Center= 9.3D-08, -2.1D-16, -2.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.645983 3 H s 17 -1.645983 2 H s + 17 -1.645983 2 H s 19 1.645983 3 H s 7 -1.010234 1 O px 3 -0.250746 1 O px Vector 8 Occ=0.000000D+00 E= 9.854185D-01 - MO Center= -4.3D-08, 2.4D-13, -2.1D-01, r^2= 1.0D+00 + MO Center= -4.3D-08, 3.6D-14, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.099485 1 O s 16 -0.830562 2 H s @@ -164885,13 +165765,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.259647 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.174582D+00 - MO Center= 8.4D-10, -2.9D-12, 6.9D-02, r^2= 1.1D+00 + MO Center= 8.4D-10, -1.6D-12, 6.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033148 1 O py 4 -0.966558 1 O py Vector 10 Occ=0.000000D+00 E= 1.175253D+00 - MO Center= -6.4D-09, 3.0D-12, 3.2D-01, r^2= 1.1D+00 + MO Center= -6.4D-09, 1.6D-12, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.982596 1 O pz 5 -0.947057 1 O pz @@ -164899,41 +165779,41 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.168155 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.450916D+00 - MO Center= -8.1D-07, -1.6D-13, -1.4D-01, r^2= 1.9D+00 + MO Center= -8.1D-07, -2.8D-14, -1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.231507 1 O s 2 -1.797464 1 O s 17 -1.143640 2 H s 19 -1.143638 3 H s 13 -0.553871 1 O dyy 15 -0.548120 1 O dzz 10 -0.481957 1 O dxx 9 -0.335810 1 O pz - 5 0.207343 1 O pz 18 0.186462 3 H s + 5 0.207343 1 O pz 16 0.186461 2 H s Vector 12 Occ=0.000000D+00 E= 1.460353D+00 - MO Center= 7.9D-07, 1.5D-14, 1.7D-01, r^2= 1.5D+00 + MO Center= 7.9D-07, 7.3D-15, 1.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.341595 1 O px 19 -1.278163 3 H s - 17 1.278162 2 H s 3 -0.952641 1 O px + 7 2.341595 1 O px 17 1.278162 2 H s + 19 -1.278163 3 H s 3 -0.952641 1 O px 16 0.273639 2 H s 18 -0.273639 3 H s 12 0.197203 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.611523D+00 - MO Center= 4.6D-08, 7.6D-16, 1.2D-01, r^2= 8.3D-01 + MO Center= 4.6D-08, 1.1D-15, 1.2D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.890516 1 O dxz 18 -0.839047 3 H s - 16 0.839047 2 H s 7 0.618745 1 O px - 3 0.525428 1 O px 19 0.155963 3 H s - 17 -0.155963 2 H s + 12 0.890516 1 O dxz 16 0.839047 2 H s + 18 -0.839047 3 H s 7 0.618745 1 O px + 3 0.525428 1 O px 17 -0.155963 2 H s + 19 0.155963 3 H s Vector 14 Occ=0.000000D+00 E= 1.950550D+00 - MO Center= 1.1D-09, 8.0D-15, 7.0D-02, r^2= 6.1D-01 + MO Center= 1.1D-09, 4.5D-15, 7.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.093512D+00 - MO Center= 1.2D-09, 1.6D-14, 8.1D-02, r^2= 6.1D-01 + MO Center= 1.2D-09, 8.2D-16, 8.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.892825 1 O dzz 13 -0.836420 1 O dyy @@ -164945,9 +165825,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.187473274658 0.000000000000 -0.000000058712 - 0.000000000000 4.751424781746 0.000000000000 - -0.000000058712 0.000000000000 4.563951507088 + 0.187473274540 0.000000000000 -0.000000058716 + 0.000000000000 4.751424779611 0.000000000000 + -0.000000058716 0.000000000000 4.563951505071 Mulliken analysis of the total density -------------------------------------- @@ -164963,17 +165843,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.343547 0.000000 0.669415 2 2 0 0 -2.199717 0.000000 4.528516 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.151937 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.099846 0.000000 0.212379 NWChem Property Module @@ -164988,19 +165868,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.3435471379 A.U. + Dipole moment 0.3435471378 A.U. DMX -0.0000000231 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.3435471379 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.3435471378 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.3435471379 A.U. + Total dipole 0.3435471378 A.U. - Dipole moment 0.8732163246 Debye(s) + Dipole moment 0.8732163244 Debye(s) DMX -0.0000000587 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8732163246 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8732163244 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.8732163246 DEBYE(S) + Total dipole 0.8732163244 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -165018,8 +165898,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -165033,7 +165913,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 93.4s + Forming initial guess at 181.8s Loading old vectors from job with title : @@ -165041,7 +165921,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 93.4s + Starting SCF solution at 181.8s @@ -165056,88 +165936,88 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9324083724 1.48D-01 6.87D-02 87.6 - 2 -75.9338954740 1.12D-02 6.63D-03 87.6 - 3 -75.9339112929 5.07D-05 3.02D-05 87.6 - 4 -75.9339112931 2.95D-08 1.34D-08 87.7 + 1 -75.9324083722 1.48D-01 6.87D-02 178.4 + 2 -75.9338954739 1.12D-02 6.63D-03 178.5 + 3 -75.9339112928 5.07D-05 3.02D-05 178.6 + 4 -75.9339112930 2.95D-08 1.34D-08 178.7 Final RHF results ------------------ - Total SCF energy = -75.933911293131 - One-electron energy = -125.313788993414 - Two-electron energy = 38.931429461475 - Nuclear repulsion energy = 10.448448238807 + Total SCF energy = -75.933911293000 + One-electron energy = -125.313788997603 + Two-electron energy = 38.931429463190 + Nuclear repulsion energy = 10.448448241412 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5080 - 2 -1.3695 - 3 -0.8622 - 4 -0.4956 - 5 -0.4901 - 6 0.2368 - 7 0.3192 - 8 0.9481 - 9 1.1777 - 10 1.1779 - 11 1.4331 - 12 1.4751 - 13 1.6719 - 14 1.9557 - 15 2.1016 + 1 -20.5080 + 2 -1.3695 + 3 -0.8622 + 4 -0.4956 + 5 -0.4901 + 6 0.2368 + 7 0.3192 + 8 0.9481 + 9 1.1777 + 10 1.1779 + 11 1.4331 + 12 1.4751 + 13 1.6719 + 14 1.9557 + 15 2.1016 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.369500D+00 - MO Center= 1.5D-08, 5.3D-14, 1.6D-02, r^2= 5.0D-01 + MO Center= 1.5D-08, 6.7D-16, 1.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479778 1 O s 6 0.417390 1 O s 1 -0.213848 1 O s Vector 3 Occ=2.000000D+00 E=-8.622194D-01 - MO Center= -1.8D-08, -1.8D-14, 1.0D-02, r^2= 6.7D-01 + MO Center= -1.8D-08, -1.4D-14, 1.0D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.524489 1 O px 18 0.269223 3 H s - 16 -0.269223 2 H s 7 0.219808 1 O px + 3 0.524489 1 O px 16 -0.269223 2 H s + 18 0.269223 3 H s 7 0.219808 1 O px Vector 4 Occ=2.000000D+00 E=-4.956434D-01 - MO Center= 1.0D-09, -9.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.0D-09, -1.3D-13, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.625747 1 O pz 9 0.509652 1 O pz Vector 5 Occ=2.000000D+00 E=-4.901383D-01 - MO Center= 1.9D-09, -8.1D-15, 5.8D-02, r^2= 6.1D-01 + MO Center= 1.9D-09, 2.2D-13, 5.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632078 1 O py 8 0.520150 1 O py Vector 6 Occ=0.000000D+00 E= 2.368225D-01 - MO Center= -9.7D-08, -4.3D-14, -1.1D-01, r^2= 3.0D+00 + MO Center= -9.7D-08, -6.5D-14, -1.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.802117 1 O s 17 -1.171772 2 H s 19 -1.171772 3 H s Vector 7 Occ=0.000000D+00 E= 3.192154D-01 - MO Center= 9.6D-08, 2.9D-16, -1.5D-01, r^2= 3.5D+00 + MO Center= 9.6D-08, -2.6D-16, -1.5D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.602482 3 H s 17 -1.602482 2 H s + 17 -1.602482 2 H s 19 1.602482 3 H s 7 -1.010971 1 O px 3 -0.254140 1 O px Vector 8 Occ=0.000000D+00 E= 9.481191D-01 - MO Center= -4.5D-08, 1.9D-13, -1.4D-01, r^2= 1.1D+00 + MO Center= -4.5D-08, -1.2D-14, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.962369 1 O s 16 -0.825374 2 H s @@ -165146,20 +166026,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.213806 3 H s Vector 9 Occ=0.000000D+00 E= 1.177679D+00 - MO Center= 8.6D-10, -7.9D-12, 6.4D-02, r^2= 1.1D+00 + MO Center= 8.6D-10, -5.3D-12, 6.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032192 1 O py 4 -0.967725 1 O py Vector 10 Occ=0.000000D+00 E= 1.177876D+00 - MO Center= -2.7D-09, 7.9D-12, 2.4D-01, r^2= 1.1D+00 + MO Center= -2.7D-09, 5.3D-12, 2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.010415 1 O pz 5 -0.958086 1 O pz 6 0.439844 1 O s 2 -0.199456 1 O s Vector 11 Occ=0.000000D+00 E= 1.433149D+00 - MO Center= -2.6D-07, -1.3D-13, -8.9D-02, r^2= 1.9D+00 + MO Center= -2.6D-07, 2.0D-14, -8.9D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.192574 1 O s 2 -1.788393 1 O s @@ -165169,29 +166049,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.175240 2 H s 18 0.175240 3 H s Vector 12 Occ=0.000000D+00 E= 1.475089D+00 - MO Center= 2.7D-07, 7.7D-15, 6.4D-02, r^2= 1.5D+00 + MO Center= 2.7D-07, 2.3D-15, 6.4D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.036849 1 O px 19 -1.227947 3 H s - 17 1.227946 2 H s 3 -1.071256 1 O px + 7 2.036849 1 O px 17 1.227946 2 H s + 19 -1.227947 3 H s 3 -1.071256 1 O px Vector 13 Occ=0.000000D+00 E= 1.671904D+00 - MO Center= 1.0D-08, 1.4D-14, 2.4D-01, r^2= 8.8D-01 + MO Center= 1.0D-08, 4.3D-15, 2.4D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.297034 1 O px 12 0.958924 1 O dxz - 18 -0.921388 3 H s 16 0.921388 2 H s + 16 0.921388 2 H s 18 -0.921388 3 H s 3 0.226961 1 O px 17 0.208118 2 H s 19 -0.208118 3 H s Vector 14 Occ=0.000000D+00 E= 1.955651D+00 - MO Center= 1.1D-09, 1.1D-14, 6.5D-02, r^2= 6.1D-01 + MO Center= 1.1D-09, 5.1D-15, 6.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.101624D+00 - MO Center= 1.2D-09, 1.8D-14, 7.3D-02, r^2= 6.1D-01 + MO Center= 1.2D-09, -9.4D-15, 7.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.880207 1 O dzz 13 -0.851046 1 O dyy @@ -165203,9 +166083,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.103725800056 0.000000000000 -0.000000054676 - 0.000000000000 5.017187835378 0.000000000000 - -0.000000054676 0.000000000000 4.913462035322 + 0.103725799973 0.000000000000 -0.000000054680 + 0.000000000000 5.017187832879 0.000000000000 + -0.000000054680 0.000000000000 4.913462032906 Mulliken analysis of the total density -------------------------------------- @@ -165221,17 +166101,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.258780 0.000000 0.742439 2 2 0 0 -2.015097 0.000000 4.875313 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.194498 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.179267 0.000000 0.147834 NWChem Property Module @@ -165246,19 +166126,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.2587797898 A.U. + Dipole moment 0.2587797897 A.U. DMX -0.0000000236 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.2587797898 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.2587797897 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.2587797898 A.U. + Total dipole 0.2587797897 A.U. - Dipole moment 0.6577575884 Debye(s) + Dipole moment 0.6577575882 Debye(s) DMX -0.0000000600 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6577575884 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6577575882 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.6577575884 DEBYE(S) + Total dipole 0.6577575882 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -165276,8 +166156,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -165291,7 +166171,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 93.5s + Forming initial guess at 182.1s Loading old vectors from job with title : @@ -165299,7 +166179,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 93.5s + Starting SCF solution at 182.1s @@ -165314,66 +166194,66 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.6459593106 1.85D+00 1.15D+00 87.7 - 2 -75.8669444390 6.37D-01 2.85D-01 87.7 - 3 -75.8915821725 2.15D-01 1.13D-01 87.7 - 4 -75.8943338601 4.65D-02 1.96D-02 87.7 - 5 -75.8945562733 1.21D-03 4.88D-04 87.8 - 6 -75.8945564201 3.38D-07 1.71D-07 87.8 + 1 -75.6459593105 1.85D+00 1.15D+00 178.7 + 2 -75.8669444390 6.37D-01 2.85D-01 178.7 + 3 -75.8915821726 2.15D-01 1.13D-01 178.8 + 4 -75.8943338602 4.65D-02 1.96D-02 178.8 + 5 -75.8945562734 1.21D-03 4.88D-04 178.8 + 6 -75.8945564202 3.38D-07 1.71D-07 178.9 Final RHF results ------------------ - Total SCF energy = -75.894556420076 - One-electron energy = -124.181923762884 - Two-electron energy = 38.254091891852 - Nuclear repulsion energy = 10.033275450955 + Total SCF energy = -75.894556420161 + One-electron energy = -124.181923759854 + Two-electron energy = 38.254091890545 + Nuclear repulsion energy = 10.033275449149 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5681 - 2 -1.4503 - 3 -0.6992 - 4 -0.6019 - 5 -0.5174 - 6 0.1878 - 7 0.3259 - 8 1.0617 - 9 1.0717 - 10 1.1407 - 11 1.1580 - 12 1.3747 - 13 1.3855 - 14 1.9976 - 15 2.0541 + 1 -20.5681 + 2 -1.4503 + 3 -0.6992 + 4 -0.6019 + 5 -0.5174 + 6 0.1878 + 7 0.3259 + 8 1.0617 + 9 1.0717 + 10 1.1407 + 11 1.1580 + 12 1.3747 + 13 1.3855 + 14 1.9976 + 15 2.0541 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.450255D+00 - MO Center= 4.4D-09, 3.3D-14, -1.9D-01, r^2= 4.5D-01 + MO Center= 4.4D-09, 1.7D-14, -1.9D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.442502 1 O s 6 0.356035 1 O s - 1 -0.193795 1 O s 18 0.180467 3 H s - 16 0.180467 2 H s 5 -0.160645 1 O pz + 1 -0.193795 1 O s 16 0.180467 2 H s + 18 0.180467 3 H s 5 -0.160645 1 O pz Vector 3 Occ=2.000000D+00 E=-6.991991D-01 - MO Center= -3.4D-09, 6.5D-14, 1.8D-01, r^2= 6.8D-01 + MO Center= -3.4D-09, 8.2D-15, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.496245 1 O s 5 0.468696 1 O pz 9 0.259631 1 O pz 2 0.256568 1 O s - 18 -0.207040 3 H s 16 -0.207040 2 H s + 16 -0.207040 2 H s 18 -0.207040 3 H s Vector 4 Occ=2.000000D+00 E=-6.018758D-01 - MO Center= -9.0D-09, -2.1D-14, -4.8D-02, r^2= 7.0D-01 + MO Center= -9.0D-09, -1.6D-14, -4.8D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.572847 1 O px 7 0.366452 1 O px @@ -165381,13 +166261,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.189549 2 H s 18 0.189549 3 H s Vector 5 Occ=2.000000D+00 E=-5.174434D-01 - MO Center= 1.9D-09, -1.4D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= 1.9D-09, 5.3D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643105 1 O py 8 0.506817 1 O py Vector 6 Occ=0.000000D+00 E= 1.878373D-01 - MO Center= -3.5D-08, -6.2D-14, -9.7D-01, r^2= 1.9D+00 + MO Center= -3.5D-08, -8.5D-14, -9.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.314923 1 O s 17 -0.955586 2 H s @@ -165395,14 +166275,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.267050 1 O pz Vector 7 Occ=0.000000D+00 E= 3.259027D-01 - MO Center= 3.5D-08, 1.2D-15, -8.1D-01, r^2= 2.3D+00 + MO Center= 3.5D-08, -2.1D-16, -8.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.166672 3 H s 17 -2.166672 2 H s + 17 -2.166672 2 H s 19 2.166672 3 H s 7 -0.722623 1 O px 3 -0.297161 1 O px Vector 8 Occ=0.000000D+00 E= 1.061676D+00 - MO Center= -2.9D-07, 1.8D-15, -1.9D-01, r^2= 1.3D+00 + MO Center= -2.9D-07, 1.2D-15, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.850471 2 H s 18 -0.850469 3 H s @@ -165411,58 +166291,58 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.164995 1 O px Vector 9 Occ=0.000000D+00 E= 1.071689D+00 - MO Center= 9.5D-08, 1.3D-14, 1.4D-01, r^2= 1.6D+00 + MO Center= 9.5D-08, -1.2D-14, 1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.236786 1 O s 2 -0.838624 1 O s - 9 0.780833 1 O pz 18 0.706784 3 H s - 16 0.706782 2 H s 19 -0.397799 3 H s - 17 -0.397798 2 H s 13 -0.358250 1 O dyy + 9 0.780833 1 O pz 16 0.706782 2 H s + 18 0.706784 3 H s 17 -0.397798 2 H s + 19 -0.397799 3 H s 13 -0.358250 1 O dyy 10 -0.318747 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.140722D+00 - MO Center= 1.6D-07, 2.1D-12, 2.0D-01, r^2= 9.9D-01 + MO Center= 1.6D-07, 8.3D-13, 2.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.503270 1 O s 5 -0.815727 1 O pz - 2 -0.603784 1 O s 18 -0.468645 3 H s - 16 -0.468644 2 H s 15 -0.406397 1 O dzz + 2 -0.603784 1 O s 16 -0.468644 2 H s + 18 -0.468645 3 H s 15 -0.406397 1 O dzz 9 0.211573 1 O pz 10 -0.197987 1 O dxx 13 -0.154511 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.157999D+00 - MO Center= 1.6D-09, -1.9D-12, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.6D-09, -8.2D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037837 1 O py 4 -0.960334 1 O py Vector 12 Occ=0.000000D+00 E= 1.374747D+00 - MO Center= -5.5D-07, -1.2D-13, -2.8D-01, r^2= 1.5D+00 + MO Center= -5.5D-07, 3.2D-14, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.288188 1 O s 9 -1.571844 1 O pz 2 -1.276736 1 O s 17 -0.775948 2 H s 19 -0.775946 3 H s 5 0.650785 1 O pz 15 -0.498609 1 O dzz 10 -0.327314 1 O dxx - 13 -0.292461 1 O dyy 18 -0.273042 3 H s + 13 -0.292461 1 O dyy 16 -0.273041 2 H s Vector 13 Occ=0.000000D+00 E= 1.385524D+00 - MO Center= 5.7D-07, 1.1D-15, -7.9D-02, r^2= 1.4D+00 + MO Center= 5.7D-07, 4.6D-16, -7.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.432312 3 H s 17 -1.432311 2 H s + 17 -1.432311 2 H s 19 1.432312 3 H s 7 -1.316614 1 O px 3 0.990050 1 O px 16 0.342909 2 H s 18 -0.342908 3 H s 12 0.177553 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.997565D+00 - MO Center= 1.5D-09, 2.0D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= 1.5D-09, 1.2D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729468 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.054073D+00 - MO Center= 1.5D-09, 6.1D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.5D-09, -4.4D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.986012 1 O dxx 13 -0.673333 1 O dyy @@ -165471,13 +166351,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.159988121161 0.000000000000 -0.000000115084 - 0.000000000000 5.340575106070 0.000000000000 - -0.000000115084 0.000000000000 1.180586984908 + 4.159988122585 0.000000000000 -0.000000115087 + 0.000000000000 5.340575107981 0.000000000000 + -0.000000115087 0.000000000000 1.180586985396 Mulliken analysis of the total density -------------------------------------- @@ -165493,14 +166373,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.119391 0.000000 -0.388331 2 2 0 0 -4.683437 0.000000 1.171421 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.284954 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -165516,21 +166396,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1193905104 A.U. DMX -0.0000000110 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1193905104 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1193905104 A.U. - Dipole moment 2.8452283818 Debye(s) + Dipole moment 2.8452283819 Debye(s) DMX -0.0000000281 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8452283818 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8452283819 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8452283818 DEBYE(S) + Total dipole 2.8452283819 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -165548,8 +166428,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -165563,7 +166443,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 93.7s + Forming initial guess at 182.3s Loading old vectors from job with title : @@ -165571,7 +166451,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 93.7s + Starting SCF solution at 182.3s @@ -165586,64 +166466,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9069171444 1.77D-01 9.20D-02 87.9 - 2 -75.9093794995 1.27D-02 6.44D-03 87.9 - 3 -75.9093977707 3.96D-05 2.73D-05 87.9 - 4 -75.9093977708 9.15D-08 4.55D-08 88.0 + 1 -75.9069171445 1.77D-01 9.20D-02 179.0 + 2 -75.9093794995 1.27D-02 6.44D-03 179.0 + 3 -75.9093977708 3.96D-05 2.73D-05 179.1 + 4 -75.9093977709 9.15D-08 4.55D-08 179.2 Final RHF results ------------------ - Total SCF energy = -75.909397770828 - One-electron energy = -124.617152696042 - Two-electron energy = 38.457183602188 - Nuclear repulsion energy = 10.250571323027 + Total SCF energy = -75.909397770903 + One-electron energy = -124.617152693111 + Two-electron energy = 38.457183600912 + Nuclear repulsion energy = 10.250571321296 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5609 - 2 -1.4570 - 3 -0.6879 - 4 -0.6278 - 5 -0.5178 - 6 0.1963 - 7 0.3308 - 8 1.0348 - 9 1.1017 - 10 1.1591 - 11 1.2203 - 12 1.3936 - 13 1.3993 - 14 1.9974 - 15 2.0351 + 1 -20.5609 + 2 -1.4570 + 3 -0.6879 + 4 -0.6278 + 5 -0.5178 + 6 0.1963 + 7 0.3308 + 8 1.0348 + 9 1.1017 + 10 1.1591 + 11 1.2203 + 12 1.3936 + 13 1.3993 + 14 1.9974 + 15 2.0351 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.456994D+00 - MO Center= 5.8D-09, 3.4D-14, -1.8D-01, r^2= 4.5D-01 + MO Center= 5.8D-09, 1.7D-14, -1.8D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.446698 1 O s 6 0.349545 1 O s - 1 -0.195370 1 O s 18 0.179115 3 H s - 16 0.179115 2 H s 5 -0.165903 1 O pz + 1 -0.195370 1 O s 16 0.179115 2 H s + 18 0.179115 3 H s 5 -0.165903 1 O pz Vector 3 Occ=2.000000D+00 E=-6.879365D-01 - MO Center= -4.4D-09, 6.1D-14, 2.1D-01, r^2= 6.5D-01 + MO Center= -4.4D-09, 3.5D-15, 2.1D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.489354 1 O pz 6 0.479942 1 O s 9 0.281138 1 O pz 2 0.247456 1 O s - 18 -0.190727 3 H s 16 -0.190727 2 H s + 16 -0.190727 2 H s 18 -0.190727 3 H s Vector 4 Occ=2.000000D+00 E=-6.277541D-01 - MO Center= -9.3D-09, -2.0D-14, -6.4D-02, r^2= 6.9D-01 + MO Center= -9.3D-09, -1.6D-14, -6.4D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.564702 1 O px 7 0.350643 1 O px @@ -165651,13 +166531,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.175761 2 H s 19 0.175761 3 H s Vector 5 Occ=2.000000D+00 E=-5.178484D-01 - MO Center= 2.0D-09, -1.4D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= 2.0D-09, 5.8D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642240 1 O py 8 0.507696 1 O py Vector 6 Occ=0.000000D+00 E= 1.962672D-01 - MO Center= -3.4D-08, -6.0D-14, -9.6D-01, r^2= 2.0D+00 + MO Center= -3.4D-08, -8.6D-14, -9.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.399877 1 O s 17 -0.996980 2 H s @@ -165665,14 +166545,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.244650 1 O pz Vector 7 Occ=0.000000D+00 E= 3.308221D-01 - MO Center= 3.4D-08, 1.2D-15, -7.9D-01, r^2= 2.4D+00 + MO Center= 3.4D-08, -1.8D-16, -7.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.088442 3 H s 17 -2.088442 2 H s + 17 -2.088442 2 H s 19 2.088442 3 H s 7 -0.756720 1 O px 3 -0.299782 1 O px Vector 8 Occ=0.000000D+00 E= 1.034763D+00 - MO Center= -8.4D-08, 2.4D-15, -1.4D-01, r^2= 1.3D+00 + MO Center= -8.4D-08, 1.3D-15, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.834388 2 H s 18 -0.834388 3 H s @@ -165680,57 +166560,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.504674 3 H s 12 0.329524 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.101664D+00 - MO Center= -2.5D-08, 1.4D-13, 6.2D-01, r^2= 1.3D+00 + MO Center= -2.5D-08, 9.3D-15, 6.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.719177 1 O s 2 -0.994781 1 O s 9 0.840847 1 O pz 5 -0.474070 1 O pz - 13 -0.385136 1 O dyy 18 0.384550 3 H s - 16 0.384550 2 H s 10 -0.364003 1 O dxx + 13 -0.385136 1 O dyy 16 0.384550 2 H s + 18 0.384550 3 H s 10 -0.364003 1 O dxx 15 -0.315602 1 O dzz 17 -0.272149 2 H s Vector 10 Occ=0.000000D+00 E= 1.159136D+00 - MO Center= 1.5D-09, 1.9D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.5D-09, 1.1D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037474 1 O py 4 -0.960871 1 O py Vector 11 Occ=0.000000D+00 E= 1.220271D+00 - MO Center= 5.3D-08, -1.1D-13, -2.6D-01, r^2= 8.3D-01 + MO Center= 5.3D-08, -1.0D-13, -2.6D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.745832 1 O pz 18 0.740636 3 H s - 16 0.740636 2 H s 17 -0.331570 2 H s + 5 0.745832 1 O pz 16 0.740636 2 H s + 18 0.740636 3 H s 17 -0.331570 2 H s 19 -0.331570 3 H s 6 -0.292090 1 O s 15 0.258130 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.393584D+00 - MO Center= -8.2D-07, -1.3D-13, -2.8D-01, r^2= 1.5D+00 + MO Center= -8.2D-07, 2.6D-14, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.548063 1 O s 9 -1.579032 1 O pz 2 -1.337541 1 O s 17 -0.814098 2 H s - 19 -0.814095 3 H s 15 -0.547166 1 O dzz - 5 0.546082 1 O pz 18 -0.353458 3 H s - 16 -0.353457 2 H s 10 -0.347448 1 O dxx + 19 -0.814095 3 H s 5 0.546082 1 O pz + 15 -0.547166 1 O dzz 16 -0.353457 2 H s + 18 -0.353458 3 H s 10 -0.347448 1 O dxx Vector 13 Occ=0.000000D+00 E= 1.399304D+00 - MO Center= 8.5D-07, 1.2D-15, -7.7D-02, r^2= 1.3D+00 + MO Center= 8.5D-07, 3.1D-16, -7.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.382391 3 H s 17 -1.382389 2 H s + 17 -1.382389 2 H s 19 1.382391 3 H s 7 -1.339196 1 O px 3 1.003143 1 O px 16 0.322331 2 H s 18 -0.322331 3 H s 12 0.190767 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.997443D+00 - MO Center= 1.2D-09, 1.9D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.2D-09, 1.4D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729448 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.035115D+00 - MO Center= 1.5D-09, 5.4D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.5D-09, -4.2D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004798 1 O dxx 13 -0.603248 1 O dyy @@ -165739,13 +166619,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.719837219074 0.000000000000 -0.000000109372 - 0.000000000000 5.081354102449 0.000000000000 - -0.000000109372 0.000000000000 1.361516883374 + 3.719837220449 0.000000000000 -0.000000109375 + 0.000000000000 5.081354104177 0.000000000000 + -0.000000109375 0.000000000000 1.361516883728 Mulliken analysis of the total density -------------------------------------- @@ -165761,14 +166641,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.091349 0.000000 -0.315307 2 2 0 0 -4.505738 0.000000 1.350946 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.255738 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -165784,21 +166664,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0913491748 A.U. + Dipole moment 1.0913491749 A.U. DMX -0.0000000103 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0913491748 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0913491749 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0913491748 A.U. + Total dipole 1.0913491749 A.U. - Dipole moment 2.7739538774 Debye(s) + Dipole moment 2.7739538776 Debye(s) DMX -0.0000000262 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7739538774 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.7739538776 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7739538774 DEBYE(S) + Total dipole 2.7739538776 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -165816,8 +166696,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -165831,7 +166711,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 93.8s + Forming initial guess at 182.6s Loading old vectors from job with title : @@ -165839,7 +166719,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 93.8s + Starting SCF solution at 182.6s @@ -165854,64 +166734,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9182905757 1.65D-01 9.30D-02 88.0 - 2 -75.9203393639 1.03D-02 5.20D-03 88.0 - 3 -75.9203502343 3.03D-05 1.82D-05 88.1 - 4 -75.9203502344 8.11D-08 4.06D-08 88.1 + 1 -75.9182905757 1.65D-01 9.30D-02 179.3 + 2 -75.9203393640 1.03D-02 5.20D-03 179.3 + 3 -75.9203502343 3.03D-05 1.82D-05 179.4 + 4 -75.9203502344 8.11D-08 4.06D-08 179.5 Final RHF results ------------------ - Total SCF energy = -75.920350234352 - One-electron energy = -125.025475205780 - Two-electron energy = 38.646437286603 - Nuclear repulsion energy = 10.458687684825 + Total SCF energy = -75.920350234421 + One-electron energy = -125.025475203029 + Two-electron energy = 38.646437285398 + Nuclear repulsion energy = 10.458687683209 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5540 - 2 -1.4615 - 3 -0.6765 - 4 -0.6561 - 5 -0.5181 - 6 0.2047 - 7 0.3353 - 8 1.0186 - 9 1.1081 - 10 1.1602 - 11 1.3086 - 12 1.4141 - 13 1.4223 - 14 1.9993 - 15 2.0110 + 1 -20.5540 + 2 -1.4615 + 3 -0.6765 + 4 -0.6561 + 5 -0.5181 + 6 0.2047 + 7 0.3353 + 8 1.0186 + 9 1.1081 + 10 1.1602 + 11 1.3086 + 12 1.4141 + 13 1.4223 + 14 1.9993 + 15 2.0110 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.461513D+00 - MO Center= 7.1D-09, 3.5D-14, -1.7D-01, r^2= 4.4D-01 + MO Center= 7.1D-09, 1.7D-14, -1.7D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.451482 1 O s 6 0.343162 1 O s - 1 -0.197128 1 O s 18 0.178548 3 H s - 16 0.178548 2 H s 5 -0.168667 1 O pz + 1 -0.197128 1 O s 16 0.178548 2 H s + 18 0.178548 3 H s 5 -0.168667 1 O pz Vector 3 Occ=2.000000D+00 E=-6.765011D-01 - MO Center= -1.1D-08, 5.6D-14, 2.3D-01, r^2= 6.3D-01 + MO Center= -1.1D-08, -9.3D-16, 2.3D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.507420 1 O pz 6 0.461574 1 O s 9 0.301670 1 O pz 2 0.237830 1 O s - 18 -0.176445 3 H s 16 -0.176445 2 H s + 16 -0.176445 2 H s 18 -0.176445 3 H s Vector 4 Occ=2.000000D+00 E=-6.561450D-01 - MO Center= -4.1D-09, -2.0D-14, -7.5D-02, r^2= 6.8D-01 + MO Center= -4.1D-09, -1.5D-14, -7.5D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.558212 1 O px 7 0.335316 1 O px @@ -165919,13 +166799,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.154320 2 H s 19 0.154320 3 H s Vector 5 Occ=2.000000D+00 E=-5.181173D-01 - MO Center= 2.0D-09, -1.4D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 2.0D-09, 6.2D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641645 1 O py 8 0.508328 1 O py Vector 6 Occ=0.000000D+00 E= 2.046525D-01 - MO Center= -3.3D-08, -5.8D-14, -9.4D-01, r^2= 2.0D+00 + MO Center= -3.3D-08, -8.6D-14, -9.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.481355 1 O s 17 -1.036179 2 H s @@ -165933,14 +166813,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.224620 1 O pz Vector 7 Occ=0.000000D+00 E= 3.353239D-01 - MO Center= 3.3D-08, 1.2D-15, -7.7D-01, r^2= 2.4D+00 + MO Center= 3.3D-08, -1.7D-16, -7.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 2.025783 3 H s 17 -2.025783 2 H s + 17 -2.025783 2 H s 19 2.025783 3 H s 7 -0.787058 1 O px 3 -0.299508 1 O px Vector 8 Occ=0.000000D+00 E= 1.018597D+00 - MO Center= -6.8D-08, 3.0D-15, -7.7D-02, r^2= 1.3D+00 + MO Center= -6.8D-08, 1.6D-15, -7.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.821148 2 H s 18 -0.821148 3 H s @@ -165948,7 +166828,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.390686 3 H s 12 0.299405 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.108062D+00 - MO Center= -2.1D-09, 1.9D-13, 6.7D-01, r^2= 1.1D+00 + MO Center= -2.1D-09, 3.3D-14, 6.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.624746 1 O s 2 -0.929590 1 O s @@ -165958,48 +166838,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.294118 3 H s 17 -0.200752 2 H s Vector 10 Occ=0.000000D+00 E= 1.160163D+00 - MO Center= 1.4D-09, -6.8D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.4D-09, -2.3D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037252 1 O py 4 -0.961228 1 O py Vector 11 Occ=0.000000D+00 E= 1.308635D+00 - MO Center= -4.3D-08, 7.6D-14, -3.8D-01, r^2= 8.5D-01 + MO Center= -4.3D-08, 2.3D-15, -3.8D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.781053 1 O s 5 0.761099 1 O pz - 18 0.694524 3 H s 16 0.694524 2 H s + 16 0.694524 2 H s 18 0.694524 3 H s 2 -0.569280 1 O s 17 -0.529976 2 H s 19 -0.529976 3 H s 13 -0.314289 1 O dyy 9 -0.180661 1 O pz 10 -0.162553 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.414082D+00 - MO Center= -1.0D-07, 1.3D-15, -8.2D-02, r^2= 1.3D+00 + MO Center= -1.0D-07, 2.8D-16, -8.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.356133 1 O px 17 1.345399 2 H s 19 -1.345399 3 H s 3 -1.013668 1 O px - 18 0.311210 3 H s 16 -0.311209 2 H s + 16 -0.311209 2 H s 18 0.311210 3 H s 12 -0.214253 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.422273D+00 - MO Center= 1.9D-07, -1.1D-13, -2.0D-01, r^2= 1.5D+00 + MO Center= 1.9D-07, 2.2D-14, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.661654 1 O s 9 -1.552010 1 O pz - 2 -1.300564 1 O s 19 -0.784504 3 H s - 17 -0.784503 2 H s 15 -0.605988 1 O dzz + 2 -1.300564 1 O s 17 -0.784503 2 H s + 19 -0.784504 3 H s 15 -0.605988 1 O dzz 16 -0.513936 2 H s 18 -0.513936 3 H s 5 0.359183 1 O pz 10 -0.350204 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.999305D+00 - MO Center= 9.1D-10, 1.5D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 9.1D-10, 2.3D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729492 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.010968D+00 - MO Center= 1.6D-09, 8.8D-15, 1.3D-01, r^2= 6.2D-01 + MO Center= 1.6D-09, -4.5D-14, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.015413 1 O dxx 13 -0.508623 1 O dyy @@ -166008,13 +166888,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.304291452432 0.000000000000 -0.000000103797 - 0.000000000000 4.859631960060 0.000000000000 - -0.000000103797 0.000000000000 1.555340507628 + 3.304291453755 0.000000000000 -0.000000103799 + 0.000000000000 4.859631961579 0.000000000000 + -0.000000103799 0.000000000000 1.555340507824 Mulliken analysis of the total density -------------------------------------- @@ -166030,14 +166910,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.054627 0.000000 -0.242283 2 2 0 0 -4.315311 0.000000 1.543264 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.223791 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -166053,21 +166933,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0546265836 A.U. + Dipole moment 1.0546265837 A.U. DMX -0.0000000101 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0546265836 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0546265837 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0546265836 A.U. + Total dipole 1.0546265837 A.U. - Dipole moment 2.6806136555 Debye(s) + Dipole moment 2.6806136558 Debye(s) DMX -0.0000000257 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6806136555 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6806136558 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6806136555 DEBYE(S) + Total dipole 2.6806136558 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -166085,8 +166965,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -166100,7 +166980,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 94.0s + Forming initial guess at 182.9s Loading old vectors from job with title : @@ -166108,7 +166988,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 94.0s + Starting SCF solution at 182.9s @@ -166123,63 +167003,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9259818225 1.52D-01 8.50D-02 88.1 - 2 -75.9276589748 8.05D-03 3.91D-03 88.1 - 3 -75.9276651985 2.21D-05 9.51D-06 88.2 - 4 -75.9276651985 6.62D-08 3.45D-08 88.2 + 1 -75.9259818226 1.52D-01 8.50D-02 179.5 + 2 -75.9276589749 8.05D-03 3.91D-03 179.6 + 3 -75.9276651985 2.21D-05 9.51D-06 179.7 + 4 -75.9276651986 6.62D-08 3.45D-08 179.8 Final RHF results ------------------ - Total SCF energy = -75.927665198519 - One-electron energy = -125.396057337693 - Two-electron energy = 38.817764199155 - Nuclear repulsion energy = 10.650627940019 + Total SCF energy = -75.927665198594 + One-electron energy = -125.396057335815 + Two-electron energy = 38.817764198341 + Nuclear repulsion energy = 10.650627938880 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5477 - 2 -1.4638 - 3 -0.6861 - 4 -0.6645 - 5 -0.5181 - 6 0.2127 - 7 0.3389 - 8 1.0123 - 9 1.1110 - 10 1.1611 - 11 1.3710 - 12 1.4293 - 13 1.4660 - 14 1.9827 - 15 2.0031 + 1 -20.5477 + 2 -1.4638 + 3 -0.6861 + 4 -0.6645 + 5 -0.5181 + 6 0.2127 + 7 0.3389 + 8 1.0123 + 9 1.1110 + 10 1.1611 + 11 1.3710 + 12 1.4293 + 13 1.4660 + 14 1.9827 + 15 2.0031 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.463804D+00 - MO Center= 8.5D-09, 3.7D-14, -1.6D-01, r^2= 4.4D-01 + MO Center= 8.5D-09, 1.8D-14, -1.6D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.456484 1 O s 6 0.337558 1 O s - 1 -0.199022 1 O s 18 0.178531 3 H s - 16 0.178531 2 H s 5 -0.168815 1 O pz + 1 -0.199022 1 O s 16 0.178531 2 H s + 18 0.178531 3 H s 5 -0.168815 1 O pz Vector 3 Occ=2.000000D+00 E=-6.861414D-01 - MO Center= -2.4D-08, -1.9D-14, -8.2D-02, r^2= 6.7D-01 + MO Center= -2.4D-08, -1.5D-14, -8.2D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.553209 1 O px 7 0.320565 1 O px - 18 0.223886 3 H s 16 -0.223886 2 H s + 16 -0.223886 2 H s 18 0.223886 3 H s Vector 4 Occ=2.000000D+00 E=-6.645129D-01 - MO Center= 8.5D-09, 5.2D-14, 2.4D-01, r^2= 6.1D-01 + MO Center= 8.5D-09, -5.5D-15, 2.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.523287 1 O pz 6 0.442270 1 O s @@ -166187,13 +167067,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.164481 2 H s 18 -0.164481 3 H s Vector 5 Occ=2.000000D+00 E=-5.181468D-01 - MO Center= 2.0D-09, -1.3D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= 2.0D-09, 6.7D-14, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641237 1 O py 8 0.508800 1 O py Vector 6 Occ=0.000000D+00 E= 2.126603D-01 - MO Center= -3.2D-08, -5.7D-14, -9.0D-01, r^2= 2.1D+00 + MO Center= -3.2D-08, -8.7D-14, -9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.558047 1 O s 17 -1.072960 2 H s @@ -166201,14 +167081,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.206830 1 O pz Vector 7 Occ=0.000000D+00 E= 3.388873D-01 - MO Center= 3.2D-08, 1.1D-15, -7.5D-01, r^2= 2.5D+00 + MO Center= 3.2D-08, -2.0D-16, -7.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.973792 3 H s 17 -1.973792 2 H s + 17 -1.973792 2 H s 19 1.973792 3 H s 7 -0.813833 1 O px 3 -0.296922 1 O px Vector 8 Occ=0.000000D+00 E= 1.012338D+00 - MO Center= -6.1D-08, 3.7D-15, -1.3D-02, r^2= 1.3D+00 + MO Center= -6.1D-08, 1.8D-15, -1.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.887244 1 O px 16 0.811772 2 H s @@ -166216,7 +167096,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.266114 2 H s 19 0.266114 3 H s Vector 9 Occ=0.000000D+00 E= 1.110989D+00 - MO Center= 7.7D-09, 1.7D-13, 6.7D-01, r^2= 1.1D+00 + MO Center= 7.7D-09, 3.4D-14, 6.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.482006 1 O s 9 0.930015 1 O pz @@ -166226,13 +167106,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.270981 3 H s 17 -0.157706 2 H s Vector 10 Occ=0.000000D+00 E= 1.161117D+00 - MO Center= 1.3D-09, -8.4D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.3D-09, -4.1D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037118 1 O py 4 -0.961464 1 O py Vector 11 Occ=0.000000D+00 E= 1.371032D+00 - MO Center= -2.1D-07, 2.6D-14, -4.9D-01, r^2= 1.0D+00 + MO Center= -2.1D-07, 1.3D-14, -4.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.144649 1 O s 2 -1.071910 1 O s @@ -166242,33 +167122,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.435449 1 O dyy 10 -0.276914 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.429263D+00 - MO Center= 2.9D-07, 1.4D-15, -9.1D-02, r^2= 1.3D+00 + MO Center= 2.9D-07, 3.6D-16, -9.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.368765 1 O px 19 -1.315464 3 H s - 17 1.315463 2 H s 3 -1.022370 1 O px - 18 0.305244 3 H s 16 -0.305243 2 H s + 7 1.368765 1 O px 17 1.315463 2 H s + 19 -1.315464 3 H s 3 -1.022370 1 O px + 16 -0.305243 2 H s 18 0.305244 3 H s 12 -0.244937 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.465991D+00 - MO Center= -4.8D-08, -2.2D-14, -1.1D-01, r^2= 1.2D+00 + MO Center= -4.8D-08, 2.3D-14, -1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.298462 1 O s 9 -1.378539 1 O pz - 2 -1.040601 1 O s 18 -0.719087 3 H s - 16 -0.719087 2 H s 17 -0.616642 2 H s + 2 -1.040601 1 O s 16 -0.719087 2 H s + 18 -0.719087 3 H s 17 -0.616642 2 H s 19 -0.616641 3 H s 15 -0.613554 1 O dzz 10 -0.326451 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.982709D+00 - MO Center= 1.8D-09, -6.7D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.8D-09, -1.9D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.007358 1 O dxx 15 -0.582751 1 O dzz 13 -0.382101 1 O dyy 6 -0.196224 1 O s Vector 15 Occ=0.000000D+00 E= 2.003141D+00 - MO Center= 4.1D-10, 2.9D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 4.1D-10, 5.3D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729589 1 O dyz @@ -166276,13 +167156,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.913350821236 0.000000000000 -0.000000098357 - 0.000000000000 4.675408678904 0.000000000000 - -0.000000098357 0.000000000000 1.762057857668 + 2.913350821855 0.000000000000 -0.000000098360 + 0.000000000000 4.675408679904 0.000000000000 + -0.000000098360 0.000000000000 1.762057858049 Mulliken analysis of the total density -------------------------------------- @@ -166298,14 +167178,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.012268 0.000000 -0.169259 2 2 0 0 -4.118999 0.000000 1.748377 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.191783 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -166321,21 +167201,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0122684597 A.U. + Dipole moment 1.0122684598 A.U. DMX -0.0000000103 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0122684597 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0122684598 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0122684597 A.U. + Total dipole 1.0122684598 A.U. - Dipole moment 2.5729492299 Debye(s) + Dipole moment 2.5729492300 Debye(s) DMX -0.0000000262 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.5729492299 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.5729492300 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.5729492299 DEBYE(S) + Total dipole 2.5729492300 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -166353,8 +167233,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -166368,7 +167248,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 94.1s + Forming initial guess at 183.2s Loading old vectors from job with title : @@ -166376,7 +167256,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 94.1s + Starting SCF solution at 183.2s @@ -166391,63 +167271,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9304187002 1.38D-01 6.87D-02 88.3 - 2 -75.9317799842 6.34D-03 2.70D-03 88.3 - 3 -75.9317836888 1.25D-05 6.20D-06 88.3 - 4 -75.9317836888 3.22D-08 1.52D-08 88.4 + 1 -75.9304187003 1.38D-01 6.87D-02 179.8 + 2 -75.9317799843 6.34D-03 2.70D-03 179.9 + 3 -75.9317836889 1.25D-05 6.20D-06 180.0 + 4 -75.9317836889 3.22D-08 1.52D-08 180.0 Final RHF results ------------------ - Total SCF energy = -75.931783688833 - One-electron energy = -125.718092503572 - Two-electron energy = 38.966971036130 - Nuclear repulsion energy = 10.819337778609 + Total SCF energy = -75.931783688893 + One-electron energy = -125.718092501981 + Two-electron energy = 38.966971035436 + Nuclear repulsion energy = 10.819337777651 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5418 - 2 -1.4639 - 3 -0.7167 - 4 -0.6517 - 5 -0.5179 - 6 0.2201 - 7 0.3412 - 8 1.0154 - 9 1.1134 - 10 1.1620 - 11 1.4071 - 12 1.4443 - 13 1.5105 - 14 1.9557 - 15 2.0088 + 1 -20.5418 + 2 -1.4639 + 3 -0.7167 + 4 -0.6517 + 5 -0.5179 + 6 0.2201 + 7 0.3412 + 8 1.0154 + 9 1.1134 + 10 1.1620 + 11 1.4071 + 12 1.4443 + 13 1.5105 + 14 1.9557 + 15 2.0088 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.463887D+00 - MO Center= 9.8D-09, 3.9D-14, -1.5D-01, r^2= 4.4D-01 + MO Center= 9.8D-09, 1.8D-14, -1.5D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.461337 1 O s 6 0.333779 1 O s - 1 -0.201011 1 O s 18 0.178606 3 H s - 16 0.178606 2 H s 5 -0.166336 1 O pz + 1 -0.201011 1 O s 16 0.178606 2 H s + 18 0.178606 3 H s 5 -0.166336 1 O pz Vector 3 Occ=2.000000D+00 E=-7.167455D-01 - MO Center= -1.9D-08, -1.9D-14, -8.6D-02, r^2= 6.5D-01 + MO Center= -1.9D-08, -1.5D-14, -8.6D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.549431 1 O px 7 0.306382 1 O px - 18 0.231678 3 H s 16 -0.231678 2 H s + 16 -0.231678 2 H s 18 0.231678 3 H s Vector 4 Occ=2.000000D+00 E=-6.517239D-01 - MO Center= 2.2D-09, 4.6D-14, 2.5D-01, r^2= 6.0D-01 + MO Center= 2.2D-09, -1.0D-14, 2.5D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537315 1 O pz 6 0.422707 1 O s @@ -166455,13 +167335,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.154834 2 H s 18 -0.154834 3 H s Vector 5 Occ=2.000000D+00 E=-5.178763D-01 - MO Center= 2.0D-09, -1.3D-13, 9.2D-02, r^2= 6.0D-01 + MO Center= 2.0D-09, 7.1D-14, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640939 1 O py 8 0.509192 1 O py Vector 6 Occ=0.000000D+00 E= 2.200659D-01 - MO Center= -3.2D-08, -5.5D-14, -8.6D-01, r^2= 2.2D+00 + MO Center= -3.2D-08, -8.6D-14, -8.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.628344 1 O s 17 -1.106835 2 H s @@ -166469,21 +167349,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.191112 1 O pz Vector 7 Occ=0.000000D+00 E= 3.412006D-01 - MO Center= 3.2D-08, 9.8D-16, -7.3D-01, r^2= 2.6D+00 + MO Center= 3.2D-08, -1.6D-16, -7.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.928830 3 H s 17 -1.928830 2 H s + 17 -1.928830 2 H s 19 1.928830 3 H s 7 -0.837617 1 O px 3 -0.292687 1 O px Vector 8 Occ=0.000000D+00 E= 1.015386D+00 - MO Center= -5.9D-08, 4.6D-15, 5.2D-02, r^2= 1.3D+00 + MO Center= -5.9D-08, 2.2D-15, 5.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.002620 1 O px 16 0.806085 2 H s 18 -0.806085 3 H s 12 0.251563 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.113354D+00 - MO Center= 1.4D-08, 1.4D-13, 6.5D-01, r^2= 1.1D+00 + MO Center= 1.4D-08, 2.8D-14, 6.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.340206 1 O s 9 0.973780 1 O pz @@ -166493,13 +167373,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.267162 3 H s Vector 10 Occ=0.000000D+00 E= 1.162022D+00 - MO Center= 1.2D-09, -6.1D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.2D-09, -3.9D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037025 1 O py 4 -0.961635 1 O py Vector 11 Occ=0.000000D+00 E= 1.407063D+00 - MO Center= -3.9D-07, -4.0D-14, -5.1D-01, r^2= 1.2D+00 + MO Center= -3.9D-07, 9.3D-15, -5.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.035073 1 O s 2 -1.364991 1 O s @@ -166509,33 +167389,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.323995 2 H s 18 0.323994 3 H s Vector 12 Occ=0.000000D+00 E= 1.444306D+00 - MO Center= 4.3D-07, 1.6D-15, -1.0D-01, r^2= 1.3D+00 + MO Center= 4.3D-07, 3.2D-16, -1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.377289 1 O px 19 -1.289043 3 H s - 17 1.289042 2 H s 3 -1.029421 1 O px - 18 0.302442 3 H s 16 -0.302442 2 H s + 7 1.377289 1 O px 17 1.289042 2 H s + 19 -1.289043 3 H s 3 -1.029421 1 O px + 16 -0.302442 2 H s 18 0.302442 3 H s 12 -0.280386 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.510528D+00 - MO Center= -2.2D-08, 5.5D-14, -9.7D-02, r^2= 1.0D+00 + MO Center= -2.2D-08, 2.1D-14, -9.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.767450 1 O s 9 -1.142241 1 O pz - 18 -0.823059 3 H s 16 -0.823059 2 H s + 16 -0.823059 2 H s 18 -0.823059 3 H s 2 -0.751332 1 O s 15 -0.528960 1 O dzz 17 -0.446625 2 H s 19 -0.446624 3 H s 10 -0.347504 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.955687D+00 - MO Center= 1.9D-09, -5.1D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.9D-09, -1.1D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.964138 1 O dxx 15 -0.723930 1 O dzz 13 -0.217468 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.008803D+00 - MO Center= -7.7D-10, 2.6D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -7.7D-10, 9.8D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729730 1 O dyz @@ -166543,13 +167423,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.547015325484 0.000000000000 -0.000000093055 - 0.000000000000 4.528684258980 0.000000000000 - -0.000000093055 0.000000000000 1.981668933496 + 2.547015326087 0.000000000000 -0.000000093058 + 0.000000000000 4.528684259781 0.000000000000 + -0.000000093058 0.000000000000 1.981668933694 Mulliken analysis of the total density -------------------------------------- @@ -166565,14 +167445,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.966473 0.000000 -0.096235 2 2 0 0 -3.922080 0.000000 1.966283 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.161998 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -166588,21 +167468,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9664725989 A.U. + Dipole moment 0.9664725990 A.U. DMX -0.0000000108 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9664725989 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9664725990 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9664725989 A.U. + Total dipole 0.9664725990 A.U. - Dipole moment 2.4565468825 Debye(s) + Dipole moment 2.4565468827 Debye(s) DMX -0.0000000274 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4565468825 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.4565468827 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4565468825 DEBYE(S) + Total dipole 2.4565468827 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -166620,8 +167500,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -166635,7 +167515,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 94.3s + Forming initial guess at 183.4s Loading old vectors from job with title : @@ -166643,7 +167523,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 94.3s + Starting SCF solution at 183.4s @@ -166658,76 +167538,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9322562177 1.26D-01 5.91D-02 88.4 - 2 -75.9333677614 5.42D-03 2.58D-03 88.4 - 3 -75.9333703440 1.33D-05 7.05D-06 88.5 - 4 -75.9333703440 3.35D-08 1.49D-08 88.5 + 1 -75.9322562178 1.26D-01 5.91D-02 180.1 + 2 -75.9333677614 5.42D-03 2.58D-03 180.1 + 3 -75.9333703441 1.33D-05 7.05D-06 180.2 + 4 -75.9333703441 3.35D-08 1.49D-08 180.3 Final RHF results ------------------ - Total SCF energy = -75.933370344039 - One-electron energy = -125.981500243607 - Two-electron energy = 39.090127306172 - Nuclear repulsion energy = 10.958002593396 + Total SCF energy = -75.933370344084 + One-electron energy = -125.981500242397 + Two-electron energy = 39.090127305640 + Nuclear repulsion energy = 10.958002592672 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5366 - 2 -1.4618 - 3 -0.7469 - 4 -0.6380 - 5 -0.5173 - 6 0.2267 - 7 0.3422 - 8 1.0274 - 9 1.1160 - 10 1.1629 - 11 1.4310 - 12 1.4587 - 13 1.5272 - 14 1.9409 - 15 2.0160 + 1 -20.5366 + 2 -1.4618 + 3 -0.7469 + 4 -0.6380 + 5 -0.5173 + 6 0.2267 + 7 0.3422 + 8 1.0274 + 9 1.1160 + 10 1.1629 + 11 1.4310 + 12 1.4587 + 13 1.5272 + 14 1.9409 + 15 2.0160 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.461809D+00 - MO Center= 1.1D-08, 4.1D-14, -1.4D-01, r^2= 4.4D-01 + MO Center= 1.1D-08, 1.8D-14, -1.4D-01, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465750 1 O s 6 0.332848 1 O s - 1 -0.203049 1 O s 18 0.178279 3 H s - 16 0.178279 2 H s 5 -0.161315 1 O pz + 1 -0.203049 1 O s 16 0.178279 2 H s + 18 0.178279 3 H s 5 -0.161315 1 O pz Vector 3 Occ=2.000000D+00 E=-7.468830D-01 - MO Center= -1.9D-08, -1.9D-14, -8.6D-02, r^2= 6.4D-01 + MO Center= -1.9D-08, -1.5D-14, -8.6D-02, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.546578 1 O px 7 0.292703 1 O px - 18 0.238273 3 H s 16 -0.238273 2 H s + 16 -0.238273 2 H s 18 0.238273 3 H s Vector 4 Occ=2.000000D+00 E=-6.380215D-01 - MO Center= 8.9D-10, 4.1D-14, 2.6D-01, r^2= 5.9D-01 + MO Center= 8.9D-10, -1.4D-14, 2.6D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.549803 1 O pz 6 0.403002 1 O s 9 0.355262 1 O pz 2 0.204693 1 O s Vector 5 Occ=2.000000D+00 E=-5.172710D-01 - MO Center= 2.0D-09, -1.3D-13, 8.8D-02, r^2= 6.0D-01 + MO Center= 2.0D-09, 7.5D-14, 8.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640682 1 O py 8 0.509571 1 O py Vector 6 Occ=0.000000D+00 E= 2.267357D-01 - MO Center= -3.3D-08, -5.3D-14, -8.1D-01, r^2= 2.3D+00 + MO Center= -3.3D-08, -8.6D-14, -8.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.690632 1 O s 17 -1.137172 2 H s @@ -166735,21 +167615,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.177275 1 O pz Vector 7 Occ=0.000000D+00 E= 3.421558D-01 - MO Center= 3.2D-08, 8.6D-16, -7.0D-01, r^2= 2.6D+00 + MO Center= 3.2D-08, -1.5D-16, -7.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.888463 3 H s 17 -1.888463 2 H s + 17 -1.888463 2 H s 19 1.888463 3 H s 7 -0.859246 1 O px 3 -0.287461 1 O px Vector 8 Occ=0.000000D+00 E= 1.027432D+00 - MO Center= -5.9D-08, 5.6D-15, 1.1D-01, r^2= 1.2D+00 + MO Center= -5.9D-08, 2.5D-15, 1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.129133 1 O px 16 0.803142 2 H s 18 -0.803142 3 H s 12 0.237803 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.115973D+00 - MO Center= 2.0D-08, 1.1D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 2.0D-08, 1.8D-14, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.203438 1 O s 9 1.010318 1 O pz @@ -166759,13 +167639,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.271630 3 H s Vector 10 Occ=0.000000D+00 E= 1.162895D+00 - MO Center= 1.1D-09, -2.3D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.1D-09, -2.9D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036931 1 O py 4 -0.961791 1 O py Vector 11 Occ=0.000000D+00 E= 1.431040D+00 - MO Center= -5.4D-07, -7.4D-14, -5.0D-01, r^2= 1.3D+00 + MO Center= -5.4D-07, 5.1D-15, -5.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.478027 1 O s 2 -1.503739 1 O s @@ -166775,32 +167655,32 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.353984 1 O dzz 16 0.236559 2 H s Vector 12 Occ=0.000000D+00 E= 1.458689D+00 - MO Center= 5.5D-07, 1.7D-15, -1.1D-01, r^2= 1.3D+00 + MO Center= 5.5D-07, 4.4D-16, -1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.381236 1 O px 19 -1.263843 3 H s - 17 1.263842 2 H s 3 -1.034846 1 O px + 7 1.381236 1 O px 17 1.263842 2 H s + 19 -1.263843 3 H s 3 -1.034846 1 O px 12 -0.318064 1 O dxz 16 -0.302155 2 H s 18 0.302155 3 H s Vector 13 Occ=0.000000D+00 E= 1.527243D+00 - MO Center= 2.0D-09, 8.6D-14, -1.3D-01, r^2= 9.1D-01 + MO Center= 2.0D-09, 1.4D-14, -1.3D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.448463 1 O s 9 -0.963306 1 O pz - 18 -0.859590 3 H s 16 -0.859590 2 H s + 16 -0.859590 2 H s 18 -0.859590 3 H s 2 -0.583270 1 O s 10 -0.434179 1 O dxx 15 -0.388854 1 O dzz 17 -0.353056 2 H s 19 -0.353056 3 H s 13 0.215584 1 O dyy Vector 14 Occ=0.000000D+00 E= 1.940859D+00 - MO Center= 1.7D-09, -1.5D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.7D-09, 1.9D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.869991 1 O dxx 15 -0.859931 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.016030D+00 - MO Center= -1.9D-08, 2.7D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.9D-08, 1.1D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729907 1 O dyz @@ -166808,13 +167688,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.205284965178 0.000000000000 -0.000000087888 - 0.000000000000 4.419458700288 0.000000000000 - -0.000000087888 0.000000000000 2.214173735111 + 2.205284965760 0.000000000000 -0.000000087891 + 0.000000000000 4.419458700864 0.000000000000 + -0.000000087891 0.000000000000 2.214173735104 Mulliken analysis of the total density -------------------------------------- @@ -166832,12 +167712,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.918618 0.000000 -0.023211 2 2 0 0 -3.727980 0.000000 2.196982 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.136232 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -166853,21 +167733,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9186178355 A.U. + Dipole moment 0.9186178356 A.U. DMX -0.0000000114 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9186178355 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9186178356 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9186178355 A.U. + Total dipole 0.9186178356 A.U. - Dipole moment 2.3349112873 Debye(s) + Dipole moment 2.3349112874 Debye(s) DMX -0.0000000290 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3349112873 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3349112874 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3349112873 DEBYE(S) + Total dipole 2.3349112874 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -166885,8 +167765,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -166900,7 +167780,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 94.4s + Forming initial guess at 183.7s Loading old vectors from job with title : @@ -166908,7 +167788,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 94.4s + Starting SCF solution at 183.7s @@ -166923,76 +167803,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9323364620 1.17D-01 5.68D-02 88.5 - 2 -75.9332711660 5.30D-03 2.87D-03 88.6 - 3 -75.9332734499 1.17D-05 6.43D-06 88.6 - 4 -75.9332734499 2.79D-08 1.38D-08 88.6 + 1 -75.9323364621 1.17D-01 5.68D-02 180.4 + 2 -75.9332711660 5.30D-03 2.87D-03 180.4 + 3 -75.9332734500 1.17D-05 6.43D-06 180.5 + 4 -75.9332734500 2.79D-08 1.38D-08 180.6 Final RHF results ------------------ - Total SCF energy = -75.933273449947 - One-electron energy = -126.177641784172 - Two-electron energy = 39.183918861373 - Nuclear repulsion energy = 11.060449472852 + Total SCF energy = -75.933273449971 + One-electron energy = -126.177641783430 + Two-electron energy = 39.183918861040 + Nuclear repulsion energy = 11.060449472419 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5321 - 2 -1.4577 - 3 -0.7754 - 4 -0.6234 - 5 -0.5163 - 6 0.2326 - 7 0.3418 - 8 1.0484 - 9 1.1190 - 10 1.1638 - 11 1.4488 - 12 1.4719 - 13 1.5034 - 14 1.9466 - 15 2.0070 + 1 -20.5321 + 2 -1.4577 + 3 -0.7754 + 4 -0.6234 + 5 -0.5163 + 6 0.2326 + 7 0.3418 + 8 1.0484 + 9 1.1190 + 10 1.1638 + 11 1.4488 + 12 1.4719 + 13 1.5034 + 14 1.9466 + 15 2.0070 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.457653D+00 - MO Center= 1.2D-08, 4.4D-14, -1.2D-01, r^2= 4.5D-01 + MO Center= 1.2D-08, 1.8D-14, -1.2D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469552 1 O s 6 0.335378 1 O s - 1 -0.205075 1 O s 18 0.177168 3 H s - 16 0.177168 2 H s 5 -0.153925 1 O pz + 1 -0.205075 1 O s 16 0.177168 2 H s + 18 0.177168 3 H s 5 -0.153925 1 O pz Vector 3 Occ=2.000000D+00 E=-7.754374D-01 - MO Center= -1.9D-08, -1.8D-14, -8.4D-02, r^2= 6.3D-01 + MO Center= -1.9D-08, -1.4D-14, -8.4D-02, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.544339 1 O px 7 0.279454 1 O px - 18 0.244069 3 H s 16 -0.244069 2 H s + 16 -0.244069 2 H s 18 0.244069 3 H s Vector 4 Occ=2.000000D+00 E=-6.234210D-01 - MO Center= 2.2D-10, 3.5D-14, 2.6D-01, r^2= 5.8D-01 + MO Center= 2.2D-10, -1.9D-14, 2.6D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.560997 1 O pz 6 0.382844 1 O s 9 0.371317 1 O pz 2 0.192178 1 O s Vector 5 Occ=2.000000D+00 E=-5.163064D-01 - MO Center= 2.1D-09, -1.3D-13, 8.4D-02, r^2= 6.0D-01 + MO Center= 2.1D-09, 7.8D-14, 8.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640403 1 O py 8 0.510000 1 O py Vector 6 Occ=0.000000D+00 E= 2.325897D-01 - MO Center= -3.4D-08, -5.2D-14, -7.5D-01, r^2= 2.4D+00 + MO Center= -3.4D-08, -8.5D-14, -7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.743501 1 O s 17 -1.163297 2 H s @@ -167000,21 +167880,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.165102 1 O pz Vector 7 Occ=0.000000D+00 E= 3.418177D-01 - MO Center= 3.3D-08, 7.5D-16, -6.7D-01, r^2= 2.7D+00 + MO Center= 3.3D-08, -1.5D-16, -6.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.851213 3 H s 17 -1.851213 2 H s + 17 -1.851213 2 H s 19 1.851213 3 H s 7 -0.879579 1 O px 3 -0.281832 1 O px Vector 8 Occ=0.000000D+00 E= 1.048405D+00 - MO Center= -6.3D-08, 6.6D-15, 1.7D-01, r^2= 1.2D+00 + MO Center= -6.3D-08, 3.0D-15, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.263060 1 O px 16 0.801432 2 H s 18 -0.801432 3 H s 12 0.234794 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.119048D+00 - MO Center= 2.7D-08, 6.9D-14, 5.8D-01, r^2= 1.1D+00 + MO Center= 2.7D-08, 8.1D-15, 5.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.066469 1 O s 9 1.040920 1 O pz @@ -167024,13 +167904,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.255507 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.163761D+00 - MO Center= 1.1D-09, 2.5D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.1D-09, -1.6D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036804 1 O py 4 -0.961977 1 O py Vector 11 Occ=0.000000D+00 E= 1.448800D+00 - MO Center= -6.4D-07, -9.4D-14, -4.8D-01, r^2= 1.4D+00 + MO Center= -6.4D-07, 1.4D-15, -4.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.754106 1 O s 2 -1.589706 1 O s @@ -167040,26 +167920,26 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.404155 1 O dzz 16 0.189025 2 H s Vector 12 Occ=0.000000D+00 E= 1.471931D+00 - MO Center= 6.0D-07, 1.8D-15, -1.2D-01, r^2= 1.3D+00 + MO Center= 6.0D-07, 2.2D-16, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.379526 1 O px 19 -1.238245 3 H s - 17 1.238243 2 H s 3 -1.038703 1 O px + 7 1.379526 1 O px 17 1.238243 2 H s + 19 -1.238245 3 H s 3 -1.038703 1 O px 12 -0.355176 1 O dxz 16 -0.304653 2 H s 18 0.304652 3 H s Vector 13 Occ=0.000000D+00 E= 1.503416D+00 - MO Center= 5.8D-08, 8.8D-14, -1.7D-01, r^2= 8.5D-01 + MO Center= 5.8D-08, 6.0D-15, -1.7D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.224857 1 O s 18 -0.866181 3 H s - 16 -0.866181 2 H s 9 -0.800618 1 O pz + 6 2.224857 1 O s 16 -0.866181 2 H s + 18 -0.866181 3 H s 9 -0.800618 1 O pz 10 -0.511737 1 O dxx 2 -0.475612 1 O s 17 -0.285440 2 H s 19 -0.285439 3 H s 5 -0.266553 1 O pz 15 -0.232321 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.946648D+00 - MO Center= 1.2D-09, 9.0D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.2D-09, 1.4D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.953249 1 O dzz 10 -0.737665 1 O dxx @@ -167074,13 +167954,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 1.888159740316 0.000000000000 -0.000000082858 - 0.000000000000 4.347732002829 0.000000000000 - -0.000000082858 0.000000000000 2.459572262513 + 1.888159740876 0.000000000000 -0.000000082862 + 0.000000000000 4.347732003152 0.000000000000 + -0.000000082862 0.000000000000 2.459572262277 Mulliken analysis of the total density -------------------------------------- @@ -167098,12 +167978,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.869343 0.000000 0.049813 2 2 0 0 -3.538472 0.000000 2.440476 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.115798 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -167119,21 +167999,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8693427999 A.U. + Dipole moment 0.8693428000 A.U. DMX -0.0000000121 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8693427999 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8693428000 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8693427999 A.U. + Total dipole 0.8693428000 A.U. - Dipole moment 2.2096656929 Debye(s) + Dipole moment 2.2096656931 Debye(s) DMX -0.0000000308 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2096656929 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2096656931 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2096656929 DEBYE(S) + Total dipole 2.2096656931 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -167151,8 +168031,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -167166,7 +168046,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 94.5s + Forming initial guess at 184.0s Loading old vectors from job with title : @@ -167174,7 +168054,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 94.5s + Starting SCF solution at 184.0s @@ -167189,76 +168069,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9315932711 1.14D-01 5.34D-02 88.7 - 2 -75.9324248549 5.47D-03 2.81D-03 88.7 - 3 -75.9324271420 9.28D-06 4.74D-06 88.7 - 4 -75.9324271420 1.73D-08 8.87D-09 88.8 + 1 -75.9315932711 1.14D-01 5.34D-02 180.6 + 2 -75.9324248549 5.47D-03 2.81D-03 180.7 + 3 -75.9324271420 9.28D-06 4.74D-06 180.8 + 4 -75.9324271420 1.73D-08 8.87D-09 180.9 Final RHF results ------------------ - Total SCF energy = -75.932427142011 - One-electron energy = -126.299990175725 - Two-electron energy = 39.245964596026 - Nuclear repulsion energy = 11.121598437687 + Total SCF energy = -75.932427142014 + One-electron energy = -126.299990175534 + Two-electron energy = 39.245964595927 + Nuclear repulsion energy = 11.121598437594 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5282 - 2 -1.4515 - 3 -0.8013 - 4 -0.6081 - 5 -0.5150 - 6 0.2376 - 7 0.3404 - 8 1.0783 - 9 1.1224 - 10 1.1647 - 11 1.4472 - 12 1.4616 - 13 1.4836 - 14 1.9684 - 15 1.9961 + 1 -20.5282 + 2 -1.4515 + 3 -0.8013 + 4 -0.6081 + 5 -0.5150 + 6 0.2376 + 7 0.3404 + 8 1.0783 + 9 1.1224 + 10 1.1647 + 11 1.4472 + 12 1.4616 + 13 1.4836 + 14 1.9684 + 15 1.9961 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.451538D+00 - MO Center= 1.3D-08, 4.7D-14, -1.1D-01, r^2= 4.5D-01 + MO Center= 1.3D-08, 1.8D-14, -1.1D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472685 1 O s 6 0.341399 1 O s - 1 -0.207013 1 O s 18 0.175051 3 H s - 16 0.175051 2 H s + 1 -0.207013 1 O s 16 0.175051 2 H s + 18 0.175051 3 H s Vector 3 Occ=2.000000D+00 E=-8.013051D-01 - MO Center= -1.9D-08, -1.8D-14, -8.0D-02, r^2= 6.2D-01 + MO Center= -1.9D-08, -1.4D-14, -8.0D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.542417 1 O px 7 0.266628 1 O px - 18 0.249368 3 H s 16 -0.249368 2 H s + 16 -0.249368 2 H s 18 0.249368 3 H s Vector 4 Occ=2.000000D+00 E=-6.080504D-01 - MO Center= -1.9D-10, 2.8D-14, 2.5D-01, r^2= 5.8D-01 + MO Center= -1.9D-10, -2.3D-14, 2.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.571097 1 O pz 9 0.387261 1 O pz 6 0.361751 1 O s 2 0.179001 1 O s Vector 5 Occ=2.000000D+00 E=-5.149548D-01 - MO Center= 2.0D-09, -1.3D-13, 8.1D-02, r^2= 6.0D-01 + MO Center= 2.0D-09, 8.2D-14, 8.1D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640046 1 O py 8 0.510530 1 O py Vector 6 Occ=0.000000D+00 E= 2.375600D-01 - MO Center= -3.6D-08, -5.1D-14, -6.9D-01, r^2= 2.6D+00 + MO Center= -3.6D-08, -8.4D-14, -6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.785849 1 O s 17 -1.184559 2 H s @@ -167266,22 +168146,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.154346 1 O pz Vector 7 Occ=0.000000D+00 E= 3.403734D-01 - MO Center= 3.5D-08, 6.4D-16, -6.4D-01, r^2= 2.8D+00 + MO Center= 3.5D-08, -1.4D-16, -6.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.816207 3 H s 17 -1.816207 2 H s + 17 -1.816207 2 H s 19 1.816207 3 H s 7 -0.899221 1 O px 3 -0.276277 1 O px Vector 8 Occ=0.000000D+00 E= 1.078348D+00 - MO Center= -7.9D-08, 7.7D-15, 2.2D-01, r^2= 1.2D+00 + MO Center= -7.9D-08, 3.3D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.400317 1 O px 16 0.799203 2 H s - 18 -0.799203 3 H s 19 -0.247197 3 H s - 17 0.247197 2 H s 12 0.245595 1 O dxz + 18 -0.799203 3 H s 17 0.247197 2 H s + 19 -0.247197 3 H s 12 0.245595 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.122423D+00 - MO Center= 4.3D-08, 2.8D-14, 5.3D-01, r^2= 1.1D+00 + MO Center= 4.3D-08, -2.6D-15, 5.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.067827 1 O pz 6 0.918838 1 O s @@ -167291,23 +168171,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.228177 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.164655D+00 - MO Center= 9.7D-10, 8.9D-14, 1.0D-01, r^2= 1.1D+00 + MO Center= 9.7D-10, -1.6D-16, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036616 1 O py 4 -0.962230 1 O py Vector 11 Occ=0.000000D+00 E= 1.447245D+00 - MO Center= -1.8D-08, 4.4D-14, -1.8D-01, r^2= 8.9D-01 + MO Center= -1.8D-08, -1.4D-15, -1.8D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.496891 1 O s 16 -0.829409 2 H s 18 -0.829409 3 H s 9 -0.746342 1 O pz 2 -0.595286 1 O s 10 -0.583431 1 O dxx - 19 -0.356462 3 H s 17 -0.356461 2 H s + 17 -0.356461 2 H s 19 -0.356462 3 H s 5 -0.241558 1 O pz 15 -0.167587 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.461642D+00 - MO Center= -7.7D-07, -8.2D-14, -4.4D-01, r^2= 1.4D+00 + MO Center= -7.7D-07, -4.9D-16, -4.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.675987 1 O s 2 -1.591631 1 O s @@ -167317,23 +168197,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.361891 1 O dxx 16 0.261638 2 H s Vector 13 Occ=0.000000D+00 E= 1.483619D+00 - MO Center= 8.0D-07, 2.3D-15, -1.2D-01, r^2= 1.2D+00 + MO Center= 8.0D-07, 4.9D-16, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.370325 1 O px 19 -1.210898 3 H s - 17 1.210897 2 H s 3 -1.041105 1 O px - 12 -0.388961 1 O dxz 18 0.310863 3 H s - 16 -0.310862 2 H s + 7 1.370325 1 O px 17 1.210897 2 H s + 19 -1.210898 3 H s 3 -1.041105 1 O px + 12 -0.388961 1 O dxz 16 -0.310862 2 H s + 18 0.310863 3 H s Vector 14 Occ=0.000000D+00 E= 1.968390D+00 - MO Center= 8.6D-10, 2.0D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 8.6D-10, 1.9D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.996142 1 O dzz 10 -0.604625 1 O dxx 13 -0.345445 1 O dyy 6 -0.282213 1 O s Vector 15 Occ=0.000000D+00 E= 1.996056D+00 - MO Center= 1.4D-10, 9.8D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.4D-10, 1.0D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -167345,9 +168225,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.595639650900 0.000000000000 -0.000000077965 - 0.000000000000 4.313504166602 0.000000000000 - -0.000000077965 0.000000000000 2.717864515702 + 1.595639651433 0.000000000000 -0.000000077968 + 0.000000000000 4.313504166647 0.000000000000 + -0.000000077968 0.000000000000 2.717864515214 Mulliken analysis of the total density -------------------------------------- @@ -167365,12 +168245,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.818702 0.000000 0.122837 2 2 0 0 -3.354083 0.000000 2.696762 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.101626 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -167388,19 +168268,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8187017919 A.U. + Dipole moment 0.8187017920 A.U. DMX -0.0000000129 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8187017919 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8187017920 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8187017919 A.U. + Total dipole 0.8187017920 A.U. - Dipole moment 2.0809481168 Debye(s) + Dipole moment 2.0809481170 Debye(s) DMX -0.0000000327 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0809481168 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0809481170 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0809481168 DEBYE(S) + Total dipole 2.0809481170 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -167418,8 +168298,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -167433,7 +168313,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 94.7s + Forming initial guess at 184.3s Loading old vectors from job with title : @@ -167441,7 +168321,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 94.7s + Starting SCF solution at 184.3s @@ -167456,99 +168336,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9309197973 1.15D-01 4.76D-02 88.8 - 2 -75.9317154511 5.03D-03 2.28D-03 88.8 - 3 -75.9317172189 7.00D-06 3.80D-06 88.9 - 4 -75.9317172189 3.25D-08 1.24D-08 88.9 + 1 -75.9309197972 1.15D-01 4.76D-02 180.9 + 2 -75.9317154510 5.03D-03 2.28D-03 181.0 + 3 -75.9317172189 7.00D-06 3.80D-06 181.0 + 4 -75.9317172189 3.25D-08 1.24D-08 181.1 Final RHF results ------------------ - Total SCF energy = -75.931717218909 - One-electron energy = -126.344654509790 - Two-electron energy = 39.275049124592 - Nuclear repulsion energy = 11.137888166290 + Total SCF energy = -75.931717218884 + One-electron energy = -126.344654510224 + Two-electron energy = 39.275049124774 + Nuclear repulsion energy = 11.137888166566 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5249 - 2 -1.4436 - 3 -0.8235 - 4 -0.5921 - 5 -0.5132 - 6 0.2416 - 7 0.3381 - 8 1.1172 - 9 1.1256 - 10 1.1656 - 11 1.3754 - 12 1.4693 - 13 1.4934 - 14 1.9858 - 15 1.9957 + 1 -20.5249 + 2 -1.4436 + 3 -0.8235 + 4 -0.5921 + 5 -0.5132 + 6 0.2416 + 7 0.3381 + 8 1.1172 + 9 1.1256 + 10 1.1656 + 11 1.3754 + 12 1.4693 + 13 1.4934 + 14 1.9858 + 15 1.9957 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.443617D+00 - MO Center= 1.4D-08, 5.1D-14, -9.4D-02, r^2= 4.6D-01 + MO Center= 1.4D-08, 1.8D-14, -9.4D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475171 1 O s 6 0.350401 1 O s - 1 -0.208781 1 O s 18 0.171839 3 H s - 16 0.171839 2 H s + 1 -0.208781 1 O s 16 0.171839 2 H s + 18 0.171839 3 H s Vector 3 Occ=2.000000D+00 E=-8.234694D-01 - MO Center= -1.9D-08, -1.8D-14, -7.4D-02, r^2= 6.2D-01 + MO Center= -1.9D-08, -1.4D-14, -7.4D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.540557 1 O px 7 0.254417 1 O px - 18 0.254294 3 H s 16 -0.254294 2 H s + 16 -0.254294 2 H s 18 0.254294 3 H s Vector 4 Occ=2.000000D+00 E=-5.921304D-01 - MO Center= -4.4D-10, 2.0D-14, 2.4D-01, r^2= 5.8D-01 + MO Center= -4.4D-10, -2.8D-14, 2.4D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.580256 1 O pz 9 0.403420 1 O pz 6 0.339264 1 O s 2 0.165196 1 O s Vector 5 Occ=2.000000D+00 E=-5.131757D-01 - MO Center= 2.0D-09, -1.4D-13, 7.8D-02, r^2= 6.0D-01 + MO Center= 2.0D-09, 8.5D-14, 7.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639560 1 O py 8 0.511211 1 O py Vector 6 Occ=0.000000D+00 E= 2.415553D-01 - MO Center= -4.0D-08, -5.1D-14, -6.2D-01, r^2= 2.7D+00 + MO Center= -4.0D-08, -8.4D-14, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.816950 1 O s 17 -1.200370 2 H s 19 -1.200370 3 H s 9 -0.438214 1 O pz Vector 7 Occ=0.000000D+00 E= 3.380781D-01 - MO Center= 3.8D-08, 5.6D-16, -5.9D-01, r^2= 2.9D+00 + MO Center= 3.8D-08, -1.3D-16, -5.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.782821 3 H s 17 -1.782821 2 H s + 17 -1.782821 2 H s 19 1.782821 3 H s 7 -0.918327 1 O px 3 -0.271149 1 O px Vector 8 Occ=0.000000D+00 E= 1.117221D+00 - MO Center= -2.5D-07, 9.1D-15, 2.7D-01, r^2= 1.2D+00 + MO Center= -2.5D-07, 4.0D-15, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.536971 1 O px 18 -0.794918 3 H s - 16 0.794918 2 H s 19 -0.364201 3 H s - 17 0.364201 2 H s 12 0.271993 1 O dxz + 7 1.536971 1 O px 16 0.794918 2 H s + 18 -0.794918 3 H s 17 0.364201 2 H s + 19 -0.364201 3 H s 12 0.271993 1 O dxz 3 -0.160642 1 O px Vector 9 Occ=0.000000D+00 E= 1.125568D+00 - MO Center= 2.1D-07, -1.3D-14, 4.5D-01, r^2= 1.1D+00 + MO Center= 2.1D-07, -1.1D-14, 4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.093126 1 O pz 5 -0.764953 1 O pz @@ -167558,23 +168438,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.190828 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165630D+00 - MO Center= 8.9D-10, 1.7D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 8.9D-10, 1.8D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036344 1 O py 4 -0.962581 1 O py Vector 11 Occ=0.000000D+00 E= 1.375401D+00 - MO Center= -1.2D-08, 2.3D-14, -1.6D-01, r^2= 8.5D-01 + MO Center= -1.2D-08, -6.8D-15, -1.6D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.121096 1 O s 16 -0.821864 2 H s 18 -0.821864 3 H s 10 -0.546605 1 O dxx 9 -0.514103 1 O pz 2 -0.452363 1 O s - 5 -0.331046 1 O pz 19 -0.230906 3 H s - 17 -0.230905 2 H s + 5 -0.331046 1 O pz 17 -0.230905 2 H s + 19 -0.230906 3 H s Vector 12 Occ=0.000000D+00 E= 1.469286D+00 - MO Center= -6.4D-07, -1.1D-13, -4.2D-01, r^2= 1.5D+00 + MO Center= -6.4D-07, -4.2D-15, -4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.968579 1 O s 2 -1.674210 1 O s @@ -167584,22 +168464,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.418231 1 O dxx 16 0.192829 2 H s Vector 13 Occ=0.000000D+00 E= 1.493417D+00 - MO Center= 6.7D-07, 2.3D-15, -1.2D-01, r^2= 1.2D+00 + MO Center= 6.7D-07, 2.8D-16, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.350716 1 O px 19 -1.180383 3 H s - 17 1.180381 2 H s 3 -1.042098 1 O px - 12 -0.417310 1 O dxz 18 0.322187 3 H s - 16 -0.322186 2 H s + 7 1.350716 1 O px 17 1.180381 2 H s + 19 -1.180383 3 H s 3 -1.042098 1 O px + 12 -0.417310 1 O dxz 16 -0.322186 2 H s + 18 0.322187 3 H s Vector 14 Occ=0.000000D+00 E= 1.985843D+00 - MO Center= 5.7D-10, 8.9D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= 5.7D-10, 9.7D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 1.995709D+00 - MO Center= 7.6D-10, 2.8D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 7.6D-10, 1.9D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006798 1 O dzz 10 -0.487487 1 O dxx @@ -167612,9 +168492,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.327724696929 0.000000000000 -0.000000073208 - 0.000000000000 4.316775191607 0.000000000000 - -0.000000073208 0.000000000000 2.989050494678 + 1.327724696995 0.000000000000 -0.000000073211 + 0.000000000000 4.316775191384 0.000000000000 + -0.000000073211 0.000000000000 2.989050494389 Mulliken analysis of the total density -------------------------------------- @@ -167632,12 +168512,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.766354 0.000000 0.195861 2 2 0 0 -3.174385 0.000000 2.965843 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.094401 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -167657,17 +168537,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7663537891 A.U. DMX -0.0000000136 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7663537891 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7663537891 A.U. - Dipole moment 1.9478917598 Debye(s) + Dipole moment 1.9478917599 Debye(s) DMX -0.0000000346 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9478917598 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9478917599 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9478917598 DEBYE(S) + Total dipole 1.9478917599 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -167685,8 +168565,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -167700,7 +168580,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 94.8s + Forming initial guess at 184.5s Loading old vectors from job with title : @@ -167708,7 +168588,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 94.8s + Starting SCF solution at 184.5s @@ -167723,124 +168603,124 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9310269654 1.19D-01 5.07D-02 88.9 - 2 -75.9318402027 2.51D-03 1.01D-03 89.0 - 3 -75.9318407061 4.71D-06 2.81D-06 89.0 - 4 -75.9318407061 6.78D-08 3.76D-08 89.0 + 1 -75.9310269654 1.19D-01 5.07D-02 181.2 + 2 -75.9318402027 2.51D-03 1.01D-03 181.2 + 3 -75.9318407061 4.71D-06 2.81D-06 181.3 + 4 -75.9318407061 6.78D-08 3.76D-08 181.4 Final RHF results ------------------ - Total SCF energy = -75.931840706120 - One-electron energy = -126.310656258548 - Two-electron energy = 39.271220479629 - Nuclear repulsion energy = 11.107595072799 + Total SCF energy = -75.931840706070 + One-electron energy = -126.310656259508 + Two-electron energy = 39.271220480031 + Nuclear repulsion energy = 11.107595073407 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5221 - 2 -1.4341 - 3 -0.8411 - 4 -0.5760 - 5 -0.5109 - 6 0.2444 - 7 0.3352 - 8 1.1272 - 9 1.1647 - 10 1.1668 - 11 1.3006 - 12 1.4720 - 13 1.5010 - 14 1.9769 - 15 2.0218 + 1 -20.5221 + 2 -1.4341 + 3 -0.8411 + 4 -0.5760 + 5 -0.5109 + 6 0.2444 + 7 0.3352 + 8 1.1272 + 9 1.1647 + 10 1.1668 + 11 1.3006 + 12 1.4720 + 13 1.5010 + 14 1.9769 + 15 2.0218 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.434060D+00 - MO Center= 1.5D-08, 5.5D-14, -7.8D-02, r^2= 4.6D-01 + MO Center= 1.5D-08, 1.7D-14, -7.8D-02, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477068 1 O s 6 0.361505 1 O s - 1 -0.210302 1 O s 18 0.167546 3 H s - 16 0.167546 2 H s + 1 -0.210302 1 O s 16 0.167546 2 H s + 18 0.167546 3 H s Vector 3 Occ=2.000000D+00 E=-8.410767D-01 - MO Center= -1.9D-08, -1.8D-14, -6.6D-02, r^2= 6.2D-01 + MO Center= -1.9D-08, -1.4D-14, -6.6D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.538560 1 O px 18 0.258743 3 H s - 16 -0.258743 2 H s 7 0.243323 1 O px + 3 0.538560 1 O px 16 -0.258743 2 H s + 18 0.258743 3 H s 7 0.243323 1 O px Vector 4 Occ=2.000000D+00 E=-5.759517D-01 - MO Center= -5.7D-10, 1.0D-14, 2.3D-01, r^2= 5.9D-01 + MO Center= -5.7D-10, -3.4D-14, 2.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.588585 1 O pz 9 0.419904 1 O pz 6 0.315038 1 O s 2 0.150779 1 O s Vector 5 Occ=2.000000D+00 E=-5.109139D-01 - MO Center= 2.0D-09, -1.4D-13, 7.5D-02, r^2= 6.0D-01 + MO Center= 2.0D-09, 8.9D-14, 7.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638899 1 O py 8 0.512083 1 O py Vector 6 Occ=0.000000D+00 E= 2.444391D-01 - MO Center= -4.5D-08, -5.1D-14, -5.5D-01, r^2= 2.7D+00 + MO Center= -4.5D-08, -8.3D-14, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.836485 1 O s 17 -1.210241 2 H s 19 -1.210241 3 H s 9 -0.403488 1 O pz Vector 7 Occ=0.000000D+00 E= 3.352056D-01 - MO Center= 4.3D-08, 5.0D-16, -5.5D-01, r^2= 3.0D+00 + MO Center= 4.3D-08, -1.3D-16, -5.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.750448 3 H s 17 -1.750448 2 H s + 17 -1.750448 2 H s 19 1.750448 3 H s 7 -0.936594 1 O px 3 -0.266707 1 O px Vector 8 Occ=0.000000D+00 E= 1.127169D+00 - MO Center= -3.8D-08, -3.9D-14, 3.3D-01, r^2= 1.2D+00 + MO Center= -3.8D-08, -1.1D-14, 3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.116285 1 O pz 5 -0.753674 1 O pz 6 0.493966 1 O s 2 -0.480268 1 O s - 18 0.397299 3 H s 16 0.397298 2 H s + 16 0.397298 2 H s 18 0.397299 3 H s 15 -0.219910 1 O dzz 13 -0.212485 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.164736D+00 - MO Center= -2.4D-08, 1.1D-14, 3.0D-01, r^2= 1.2D+00 + MO Center= -2.4D-08, 4.6D-15, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.670325 1 O px 16 0.787564 2 H s - 18 -0.787564 3 H s 19 -0.473070 3 H s - 17 0.473070 2 H s 12 0.313450 1 O dxz + 18 -0.787564 3 H s 17 0.473070 2 H s + 19 -0.473070 3 H s 12 0.313450 1 O dxz 3 -0.195177 1 O px Vector 10 Occ=0.000000D+00 E= 1.166757D+00 - MO Center= 8.3D-10, 2.9D-13, 9.5D-02, r^2= 1.1D+00 + MO Center= 8.3D-10, 3.5D-14, 9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035969 1 O py 4 -0.963055 1 O py Vector 11 Occ=0.000000D+00 E= 1.300625D+00 - MO Center= 2.0D-08, -5.7D-14, -9.5D-02, r^2= 8.8D-01 + MO Center= 2.0D-08, -2.0D-14, -9.5D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.003020 1 O s 18 -0.781048 3 H s - 16 -0.781048 2 H s 10 -0.518381 1 O dxx + 6 2.003020 1 O s 16 -0.781048 2 H s + 18 -0.781048 3 H s 10 -0.518381 1 O dxx 2 -0.439515 1 O s 5 -0.409606 1 O pz - 9 -0.299757 1 O pz 19 -0.175092 3 H s - 17 -0.175092 2 H s + 9 -0.299757 1 O pz 17 -0.175092 2 H s + 19 -0.175092 3 H s Vector 12 Occ=0.000000D+00 E= 1.472047D+00 - MO Center= -5.2D-07, -1.2D-13, -3.8D-01, r^2= 1.6D+00 + MO Center= -5.2D-07, -7.0D-15, -3.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.067946 1 O s 2 -1.710304 1 O s @@ -167850,22 +168730,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.436328 1 O dxx 16 0.183908 2 H s Vector 13 Occ=0.000000D+00 E= 1.501045D+00 - MO Center= 5.4D-07, 2.1D-15, -1.2D-01, r^2= 1.2D+00 + MO Center= 5.4D-07, 4.4D-16, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.315984 1 O px 19 -1.144795 3 H s - 17 1.144794 2 H s 3 -1.041383 1 O px - 12 -0.439455 1 O dxz 18 0.340517 3 H s - 16 -0.340517 2 H s + 7 1.315984 1 O px 17 1.144794 2 H s + 19 -1.144795 3 H s 3 -1.041383 1 O px + 12 -0.439455 1 O dxz 16 -0.340517 2 H s + 18 0.340517 3 H s Vector 14 Occ=0.000000D+00 E= 1.976852D+00 - MO Center= 7.4D-10, 7.7D-15, 9.7D-02, r^2= 6.1D-01 + MO Center= 7.4D-10, 9.1D-15, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.021834D+00 - MO Center= 7.8D-10, 3.2D-14, 1.4D-01, r^2= 6.2D-01 + MO Center= 7.8D-10, 1.6D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999411 1 O dzz 13 -0.583556 1 O dyy @@ -167878,9 +168758,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.084414878403 0.000000000000 -0.000000068587 - 0.000000000000 4.357545077845 0.000000000000 - -0.000000068587 0.000000000000 3.273130199441 + 1.084414878478 0.000000000000 -0.000000068590 + 0.000000000000 4.357545077354 0.000000000000 + -0.000000068590 0.000000000000 3.273130198876 Mulliken analysis of the total density -------------------------------------- @@ -167896,14 +168776,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.711706 0.000000 0.268885 2 2 0 0 -2.998089 0.000000 3.247717 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.094648 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -167923,17 +168803,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7117057287 A.U. DMX -0.0000000144 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7117057287 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7117057287 A.U. - Dipole moment 1.8089891955 Debye(s) + Dipole moment 1.8089891956 Debye(s) DMX -0.0000000365 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8089891955 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8089891956 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8089891955 DEBYE(S) + Total dipole 1.8089891956 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -167951,8 +168831,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -167966,7 +168846,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 95.0s + Forming initial guess at 184.8s Loading old vectors from job with title : @@ -167974,7 +168854,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 95.0s + Starting SCF solution at 184.8s @@ -167989,105 +168869,105 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9323284058 1.23D-01 5.28D-02 89.1 - 2 -75.9331933552 5.33D-03 3.52D-03 89.1 - 3 -75.9331953493 1.09D-05 4.91D-06 89.1 - 4 -75.9331953493 2.44D-08 1.12D-08 89.2 + 1 -75.9323284057 1.23D-01 5.28D-02 181.4 + 2 -75.9331933551 5.33D-03 3.52D-03 181.5 + 3 -75.9331953493 1.09D-05 4.91D-06 181.6 + 4 -75.9331953493 2.44D-08 1.12D-08 181.6 Final RHF results ------------------ - Total SCF energy = -75.933195349348 - One-electron energy = -126.199903847307 - Two-electron energy = 39.235730086504 - Nuclear repulsion energy = 11.030978411456 + Total SCF energy = -75.933195349277 + One-electron energy = -126.199903848822 + Two-electron energy = 39.235730087135 + Nuclear repulsion energy = 11.030978412410 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5197 - 2 -1.4230 - 3 -0.8535 - 4 -0.5598 - 5 -0.5081 - 6 0.2460 - 7 0.3320 - 8 1.1232 - 9 1.1681 - 10 1.2203 - 11 1.2337 - 12 1.4701 - 13 1.5063 - 14 1.9695 - 15 2.0441 + 1 -20.5197 + 2 -1.4230 + 3 -0.8535 + 4 -0.5598 + 5 -0.5081 + 6 0.2460 + 7 0.3320 + 8 1.1232 + 9 1.1681 + 10 1.2203 + 11 1.2337 + 12 1.4701 + 13 1.5063 + 14 1.9695 + 15 2.0441 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.423036D+00 - MO Center= 1.5D-08, 5.9D-14, -6.2D-02, r^2= 4.7D-01 + MO Center= 1.5D-08, 1.7D-14, -6.2D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478436 1 O s 6 0.373683 1 O s - 1 -0.211519 1 O s 18 0.162289 3 H s - 16 0.162289 2 H s + 1 -0.211519 1 O s 16 0.162289 2 H s + 18 0.162289 3 H s Vector 3 Occ=2.000000D+00 E=-8.535005D-01 - MO Center= -1.8D-08, -1.8D-14, -5.7D-02, r^2= 6.3D-01 + MO Center= -1.8D-08, -1.4D-14, -5.7D-02, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.536282 1 O px 18 0.262444 3 H s - 16 -0.262444 2 H s 7 0.234138 1 O px + 3 0.536282 1 O px 16 -0.262444 2 H s + 18 0.262444 3 H s 7 0.234138 1 O px Vector 4 Occ=2.000000D+00 E=-5.598483D-01 - MO Center= -5.8D-10, -1.4D-15, 2.2D-01, r^2= 5.9D-01 + MO Center= -5.8D-10, -4.1D-14, 2.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.596152 1 O pz 9 0.436598 1 O pz 6 0.288855 1 O s Vector 5 Occ=2.000000D+00 E=-5.081064D-01 - MO Center= 1.9D-09, -1.4D-13, 7.2D-02, r^2= 6.0D-01 + MO Center= 1.9D-09, 9.5D-14, 7.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638032 1 O py 8 0.513174 1 O py Vector 6 Occ=0.000000D+00 E= 2.460233D-01 - MO Center= -5.1D-08, -5.2D-14, -4.7D-01, r^2= 2.8D+00 + MO Center= -5.1D-08, -8.2D-14, -4.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.844497 1 O s 17 -1.213796 2 H s 19 -1.213796 3 H s 9 -0.367143 1 O pz Vector 7 Occ=0.000000D+00 E= 3.320123D-01 - MO Center= 5.0D-08, 4.7D-16, -5.0D-01, r^2= 3.1D+00 + MO Center= 5.0D-08, -1.2D-16, -5.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.718434 3 H s 17 -1.718434 2 H s + 17 -1.718434 2 H s 19 1.718434 3 H s 7 -0.953427 1 O px 3 -0.263147 1 O px Vector 8 Occ=0.000000D+00 E= 1.123163D+00 - MO Center= -1.5D-08, 1.8D-14, 1.2D-01, r^2= 1.2D+00 + MO Center= -1.5D-08, 1.7D-14, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.113632 1 O pz 5 -0.678937 1 O pz 16 0.532322 2 H s 18 0.532322 3 H s - 2 -0.351140 1 O s 15 -0.185074 1 O dzz - 13 -0.184694 1 O dyy + 2 -0.351140 1 O s 13 -0.184694 1 O dyy + 15 -0.185074 1 O dzz Vector 9 Occ=0.000000D+00 E= 1.168115D+00 - MO Center= 7.8D-10, 4.6D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= 7.8D-10, 4.2D-14, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035478 1 O py 4 -0.963670 1 O py Vector 10 Occ=0.000000D+00 E= 1.220269D+00 - MO Center= -5.1D-07, 1.3D-14, 3.3D-01, r^2= 1.2D+00 + MO Center= -5.1D-07, 5.2D-15, 3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.800402 1 O px 16 0.776282 2 H s @@ -168096,15 +168976,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.241113 1 O px Vector 11 Occ=0.000000D+00 E= 1.233719D+00 - MO Center= 4.9D-07, -2.7D-13, 8.1D-02, r^2= 9.4D-01 + MO Center= 4.9D-07, -4.8D-14, 8.1D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.883627 1 O s 18 -0.682400 3 H s - 16 -0.682399 2 H s 5 -0.559467 1 O pz + 6 1.883627 1 O s 16 -0.682399 2 H s + 18 -0.682400 3 H s 5 -0.559467 1 O pz 10 -0.484399 1 O dxx 2 -0.466810 1 O s Vector 12 Occ=0.000000D+00 E= 1.470078D+00 - MO Center= -4.0D-07, -1.4D-13, -3.4D-01, r^2= 1.7D+00 + MO Center= -4.0D-07, -9.6D-15, -3.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.130790 1 O s 2 -1.736137 1 O s @@ -168114,22 +168994,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.437956 1 O pz 16 0.179784 2 H s Vector 13 Occ=0.000000D+00 E= 1.506278D+00 - MO Center= 4.2D-07, 1.9D-15, -1.2D-01, r^2= 1.2D+00 + MO Center= 4.2D-07, 4.4D-16, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.257694 1 O px 19 -1.100971 3 H s - 17 1.100971 2 H s 3 -1.037773 1 O px - 12 -0.456671 1 O dxz 18 0.368800 3 H s - 16 -0.368800 2 H s + 7 1.257694 1 O px 17 1.100971 2 H s + 19 -1.100971 3 H s 3 -1.037773 1 O px + 12 -0.456671 1 O dxz 16 -0.368800 2 H s + 18 0.368800 3 H s Vector 14 Occ=0.000000D+00 E= 1.969519D+00 - MO Center= 8.2D-10, 7.0D-15, 9.2D-02, r^2= 6.1D-01 + MO Center= 8.2D-10, 8.6D-15, 9.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.044095D+00 - MO Center= 8.2D-10, 3.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 8.2D-10, 1.2D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.981912 1 O dzz 13 -0.665110 1 O dyy @@ -168142,9 +169022,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.865710195323 0.000000000000 -0.000000064103 - 0.000000000000 4.435813825315 0.000000000000 - -0.000000064103 0.000000000000 3.570103629992 + 0.865710195403 0.000000000000 -0.000000064106 + 0.000000000000 4.435813824529 0.000000000000 + -0.000000064106 0.000000000000 3.570103629126 Mulliken analysis of the total density -------------------------------------- @@ -168162,15 +169042,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.653993 0.000000 0.341909 2 2 0 0 -2.823118 0.000000 3.542384 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.102694 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.714428 0.000000 0.785480 NWChem Property Module @@ -168187,17 +169067,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6539927601 A.U. DMX -0.0000000151 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6539927601 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6539927601 A.U. - Dipole moment 1.6622963525 Debye(s) + Dipole moment 1.6622963526 Debye(s) DMX -0.0000000384 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.6622963525 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.6622963526 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6622963525 DEBYE(S) + Total dipole 1.6622963526 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -168215,8 +169095,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -168230,7 +169110,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 95.1s + Forming initial guess at 185.0s Loading old vectors from job with title : @@ -168238,7 +169118,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 95.1s + Starting SCF solution at 185.0s @@ -168253,90 +169133,90 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9348865711 1.27D-01 5.24D-02 89.2 - 2 -75.9358267231 7.01D-03 4.99D-03 89.2 - 3 -75.9358306347 1.72D-05 7.55D-06 89.3 - 4 -75.9358306347 4.00D-08 2.15D-08 89.3 + 1 -75.9348865710 1.27D-01 5.24D-02 181.7 + 2 -75.9358267230 7.01D-03 4.99D-03 181.7 + 3 -75.9358306346 1.72D-05 7.55D-06 181.8 + 4 -75.9358306346 4.00D-08 2.15D-08 181.9 Final RHF results ------------------ - Total SCF energy = -75.935830634713 - One-electron energy = -126.016889127829 - Two-electron energy = 39.170840861301 - Nuclear repulsion energy = 10.910217631815 + Total SCF energy = -75.935830634624 + One-electron energy = -126.016889129903 + Two-electron energy = 39.170840862162 + Nuclear repulsion energy = 10.910217633117 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5177 - 2 -1.4107 - 3 -0.8604 - 4 -0.5442 - 5 -0.5047 - 6 0.2461 - 7 0.3287 - 8 1.1015 - 9 1.1698 - 10 1.1903 - 11 1.2828 - 12 1.4639 - 13 1.5090 - 14 1.9642 - 15 2.0621 + 1 -20.5177 + 2 -1.4107 + 3 -0.8604 + 4 -0.5442 + 5 -0.5047 + 6 0.2461 + 7 0.3287 + 8 1.1015 + 9 1.1698 + 10 1.1903 + 11 1.2828 + 12 1.4639 + 13 1.5090 + 14 1.9642 + 15 2.0621 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.410701D+00 - MO Center= 1.5D-08, 6.4D-14, -4.6D-02, r^2= 4.8D-01 + MO Center= 1.5D-08, 1.6D-14, -4.6D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479316 1 O s 6 0.385977 1 O s - 1 -0.212402 1 O s 18 0.156290 3 H s - 16 0.156290 2 H s + 1 -0.212402 1 O s 16 0.156290 2 H s + 18 0.156290 3 H s Vector 3 Occ=2.000000D+00 E=-8.603803D-01 - MO Center= -1.8D-08, -1.8D-14, -4.6D-02, r^2= 6.3D-01 + MO Center= -1.8D-08, -1.4D-14, -4.6D-02, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.533604 1 O px 18 0.265088 3 H s - 16 -0.265088 2 H s 7 0.227773 1 O px + 3 0.533604 1 O px 16 -0.265088 2 H s + 18 0.265088 3 H s 7 0.227773 1 O px Vector 4 Occ=2.000000D+00 E=-5.441680D-01 - MO Center= -4.7D-10, -1.6D-14, 2.0D-01, r^2= 6.0D-01 + MO Center= -4.7D-10, -5.0D-14, 2.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.602983 1 O pz 9 0.453190 1 O pz 6 0.260605 1 O s Vector 5 Occ=2.000000D+00 E=-5.046958D-01 - MO Center= 1.9D-09, -1.4D-13, 6.9D-02, r^2= 6.1D-01 + MO Center= 1.9D-09, 1.0D-13, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636944 1 O py 8 0.514493 1 O py Vector 6 Occ=0.000000D+00 E= 2.460788D-01 - MO Center= -5.9D-08, -5.3D-14, -4.0D-01, r^2= 2.9D+00 + MO Center= -5.9D-08, -8.0D-14, -4.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.841270 1 O s 17 -1.210784 2 H s 19 -1.210784 3 H s 9 -0.329288 1 O pz Vector 7 Occ=0.000000D+00 E= 3.287129D-01 - MO Center= 5.8D-08, 4.7D-16, -4.4D-01, r^2= 3.2D+00 + MO Center= 5.8D-08, -1.3D-16, -4.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.686116 3 H s 17 -1.686116 2 H s + 17 -1.686116 2 H s 19 1.686116 3 H s 7 -0.968156 1 O px 3 -0.260641 1 O px Vector 8 Occ=0.000000D+00 E= 1.101470D+00 - MO Center= -2.6D-08, 2.4D-13, -2.1D-01, r^2= 1.1D+00 + MO Center= -2.6D-08, 7.3D-14, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.950868 1 O pz 16 0.737516 2 H s @@ -168344,13 +169224,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.436667 1 O pz Vector 9 Occ=0.000000D+00 E= 1.169782D+00 - MO Center= 7.5D-10, 6.9D-13, 8.6D-02, r^2= 1.1D+00 + MO Center= 7.5D-10, -8.9D-15, 8.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034868 1 O py 4 -0.964428 1 O py Vector 10 Occ=0.000000D+00 E= 1.190278D+00 - MO Center= -7.5D-08, -7.0D-13, 3.8D-01, r^2= 9.4D-01 + MO Center= -7.5D-08, -4.8D-14, 3.8D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.591856 1 O s 5 -0.786755 1 O pz @@ -168359,16 +169239,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.409339 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.282833D+00 - MO Center= 7.1D-08, 1.5D-14, 3.5D-01, r^2= 1.2D+00 + MO Center= 7.1D-08, 6.1D-15, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.932216 1 O px 18 -0.758495 3 H s - 16 0.758495 2 H s 19 -0.674365 3 H s - 17 0.674365 2 H s 12 0.424394 1 O dxz + 7 1.932216 1 O px 16 0.758495 2 H s + 18 -0.758495 3 H s 17 0.674365 2 H s + 19 -0.674365 3 H s 12 0.424394 1 O dxz 3 -0.305128 1 O px Vector 12 Occ=0.000000D+00 E= 1.463857D+00 - MO Center= -3.1D-07, -1.5D-13, -3.0D-01, r^2= 1.7D+00 + MO Center= -3.1D-07, -1.2D-14, -3.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.167051 1 O s 2 -1.753920 1 O s @@ -168378,22 +169258,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.387612 1 O pz 16 0.176557 2 H s Vector 13 Occ=0.000000D+00 E= 1.509024D+00 - MO Center= 3.2D-07, 1.4D-15, -1.1D-01, r^2= 1.1D+00 + MO Center= 3.2D-07, 2.8D-16, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.157667 1 O px 19 -1.042152 3 H s - 17 1.042152 2 H s 3 -1.027747 1 O px - 12 -0.473702 1 O dxz 18 0.413026 3 H s - 16 -0.413026 2 H s + 7 1.157667 1 O px 17 1.042152 2 H s + 19 -1.042152 3 H s 3 -1.027747 1 O px + 12 -0.473702 1 O dxz 16 -0.413026 2 H s + 18 0.413026 3 H s Vector 14 Occ=0.000000D+00 E= 1.964239D+00 - MO Center= 8.5D-10, 5.8D-15, 8.7D-02, r^2= 6.1D-01 + MO Center= 8.5D-10, 7.6D-15, 8.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.062102D+00 - MO Center= 8.7D-10, 3.4D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 8.7D-10, 8.1D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.959661 1 O dzz 13 -0.727186 1 O dyy @@ -168406,9 +169286,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.671610647687 0.000000000000 -0.000000059755 - 0.000000000000 4.551581434017 0.000000000000 - -0.000000059755 0.000000000000 3.879970786330 + 0.671610647770 0.000000000000 -0.000000059758 + 0.000000000000 4.551581432910 0.000000000000 + -0.000000059758 0.000000000000 3.879970785140 Mulliken analysis of the total density -------------------------------------- @@ -168426,15 +169306,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.592361 0.000000 0.414933 2 2 0 0 -2.646876 0.000000 3.849846 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.118569 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.830240 0.000000 0.617516 NWChem Property Module @@ -168451,17 +169331,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.5923614133 A.U. DMX -0.0000000159 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.5923614133 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.5923614133 A.U. - Dipole moment 1.5056439105 Debye(s) + Dipole moment 1.5056439106 Debye(s) DMX -0.0000000403 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.5056439105 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.5056439106 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5056439105 DEBYE(S) + Total dipole 1.5056439106 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -168479,8 +169359,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -168494,7 +169374,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 95.3s + Forming initial guess at 185.3s Loading old vectors from job with title : @@ -168502,7 +169382,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 95.3s + Starting SCF solution at 185.3s @@ -168517,89 +169397,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9384358925 1.31D-01 6.47D-02 89.3 - 2 -75.9394657918 8.12D-03 5.81D-03 89.4 - 3 -75.9394718534 2.36D-05 1.10D-05 89.4 - 4 -75.9394718534 6.79D-08 4.02D-08 89.4 + 1 -75.9384358924 1.31D-01 6.47D-02 182.0 + 2 -75.9394657917 8.12D-03 5.81D-03 182.0 + 3 -75.9394718533 2.36D-05 1.10D-05 182.1 + 4 -75.9394718533 6.79D-08 4.02D-08 182.2 Final RHF results ------------------ - Total SCF energy = -75.939471853410 - One-electron energy = -125.768182851545 - Two-electron energy = 39.079558739121 - Nuclear repulsion energy = 10.749152259014 + Total SCF energy = -75.939471853311 + One-electron energy = -125.768182854165 + Two-electron energy = 39.079558740202 + Nuclear repulsion energy = 10.749152260653 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5158 - 2 -1.3972 - 3 -0.8616 - 4 -0.5292 - 5 -0.5006 - 6 0.2444 - 7 0.3255 - 8 1.0577 - 9 1.1718 - 10 1.1765 - 11 1.3508 - 12 1.4541 - 13 1.5097 - 14 1.9613 - 15 2.0765 + 1 -20.5158 + 2 -1.3972 + 3 -0.8616 + 4 -0.5292 + 5 -0.5006 + 6 0.2444 + 7 0.3255 + 8 1.0577 + 9 1.1718 + 10 1.1765 + 11 1.3508 + 12 1.4541 + 13 1.5097 + 14 1.9613 + 15 2.0765 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.397202D+00 - MO Center= 1.4D-08, 7.0D-14, -3.0D-02, r^2= 4.9D-01 + MO Center= 1.4D-08, 1.5D-14, -3.0D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479731 1 O s 6 0.397669 1 O s 1 -0.212958 1 O s Vector 3 Occ=2.000000D+00 E=-8.616348D-01 - MO Center= -1.7D-08, -1.7D-14, -3.5D-02, r^2= 6.5D-01 + MO Center= -1.7D-08, -1.4D-14, -3.5D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.530412 1 O px 18 0.266444 3 H s - 16 -0.266444 2 H s 7 0.225000 1 O px + 3 0.530412 1 O px 16 -0.266444 2 H s + 18 0.266444 3 H s 7 0.225000 1 O px Vector 4 Occ=2.000000D+00 E=-5.292421D-01 - MO Center= -2.7D-10, -3.4D-14, 1.8D-01, r^2= 6.0D-01 + MO Center= -2.7D-10, -6.3D-14, 1.8D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.609066 1 O pz 9 0.469205 1 O pz 6 0.230271 1 O s Vector 5 Occ=2.000000D+00 E=-5.006455D-01 - MO Center= 1.8D-09, -1.3D-13, 6.7D-02, r^2= 6.1D-01 + MO Center= 1.8D-09, 1.2D-13, 6.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635645 1 O py 8 0.516023 1 O py Vector 6 Occ=0.000000D+00 E= 2.443641D-01 - MO Center= -6.6D-08, -5.5D-14, -3.3D-01, r^2= 3.0D+00 + MO Center= -6.6D-08, -7.8D-14, -3.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.827164 1 O s 17 -1.201104 2 H s 19 -1.201104 3 H s 9 -0.289866 1 O pz Vector 7 Occ=0.000000D+00 E= 3.254665D-01 - MO Center= 6.6D-08, 4.9D-16, -3.8D-01, r^2= 3.3D+00 + MO Center= 6.6D-08, -1.4D-16, -3.8D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.652886 3 H s 17 -1.652886 2 H s + 17 -1.652886 2 H s 19 1.652886 3 H s 7 -0.980179 1 O px 3 -0.259349 1 O px Vector 8 Occ=0.000000D+00 E= 1.057680D+00 - MO Center= -3.7D-08, 3.4D-13, -3.1D-01, r^2= 9.4D-01 + MO Center= -3.7D-08, 8.1D-14, -3.1D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.952333 1 O s 16 -0.824075 2 H s @@ -168607,13 +169487,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.240211 1 O dxx 5 0.189350 1 O pz Vector 9 Occ=0.000000D+00 E= 1.171819D+00 - MO Center= 7.3D-10, 8.8D-13, 8.1D-02, r^2= 1.1D+00 + MO Center= 7.3D-10, -3.3D-13, 8.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034147 1 O py 4 -0.965320 1 O py Vector 10 Occ=0.000000D+00 E= 1.176485D+00 - MO Center= -2.5D-08, -9.6D-13, 4.5D-01, r^2= 9.6D-01 + MO Center= -2.5D-08, 2.7D-13, 4.5D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.169849 1 O s 5 -0.898012 1 O pz @@ -168622,16 +169502,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.193053 3 H s Vector 11 Occ=0.000000D+00 E= 1.350773D+00 - MO Center= 3.7D-08, 1.8D-14, 3.6D-01, r^2= 1.2D+00 + MO Center= 3.7D-08, 7.1D-15, 3.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.081288 1 O px 19 -0.789752 3 H s - 17 0.789752 2 H s 18 -0.722662 3 H s - 16 0.722662 2 H s 12 0.471467 1 O dxz + 7 2.081288 1 O px 17 0.789752 2 H s + 19 -0.789752 3 H s 16 0.722662 2 H s + 18 -0.722662 3 H s 12 0.471467 1 O dxz 3 -0.407947 1 O px Vector 12 Occ=0.000000D+00 E= 1.454062D+00 - MO Center= -2.4D-07, -1.7D-13, -2.5D-01, r^2= 1.8D+00 + MO Center= -2.4D-07, -1.4D-14, -2.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.180474 1 O s 2 -1.764506 1 O s @@ -168641,22 +169521,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.335808 1 O pz 16 0.172837 2 H s Vector 13 Occ=0.000000D+00 E= 1.509722D+00 - MO Center= 2.4D-07, 5.6D-16, -1.0D-01, r^2= 1.1D+00 + MO Center= 2.4D-07, 8.1D-17, -1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.999110 1 O px 7 -0.963775 1 O px - 19 0.948110 3 H s 17 -0.948110 2 H s - 12 0.504363 1 O dxz 18 -0.489315 3 H s - 16 0.489314 2 H s + 17 -0.948110 2 H s 19 0.948110 3 H s + 12 0.504363 1 O dxz 16 0.489314 2 H s + 18 -0.489315 3 H s Vector 14 Occ=0.000000D+00 E= 1.961337D+00 - MO Center= 8.5D-10, 5.3D-15, 8.2D-02, r^2= 6.1D-01 + MO Center= 8.5D-10, 6.8D-15, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.076463D+00 - MO Center= 9.0D-10, 3.4D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 9.0D-10, 3.6D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.936621 1 O dzz 13 -0.773314 1 O dyy @@ -168669,9 +169549,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.502116235497 0.000000000000 -0.000000055543 - 0.000000000000 4.704847903951 0.000000000000 - -0.000000055543 0.000000000000 4.202731668455 + 0.502116235579 0.000000000000 -0.000000055546 + 0.000000000000 4.704847902497 0.000000000000 + -0.000000055546 0.000000000000 4.202731666918 Mulliken analysis of the total density -------------------------------------- @@ -168687,17 +169567,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.526024 0.000000 0.487957 2 2 0 0 -2.466776 0.000000 4.170101 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.141906 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.940244 0.000000 0.472612 NWChem Property Module @@ -168712,19 +169592,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5260235124 A.U. + Dipole moment 0.5260235125 A.U. DMX -0.0000000166 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5260235124 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5260235125 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5260235124 A.U. + Total dipole 0.5260235125 A.U. - Dipole moment 1.3370285108 Debye(s) + Dipole moment 1.3370285109 Debye(s) DMX -0.0000000421 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3370285108 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.3370285109 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3370285108 DEBYE(S) + Total dipole 1.3370285109 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -168742,8 +169622,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -168757,7 +169637,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 95.4s + Forming initial guess at 185.6s Loading old vectors from job with title : @@ -168765,7 +169645,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 95.4s + Starting SCF solution at 185.6s @@ -168780,89 +169660,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9424681912 1.33D-01 6.70D-02 89.5 - 2 -75.9435942362 9.12D-03 6.22D-03 89.5 - 3 -75.9436030683 3.21D-05 1.54D-05 89.5 - 4 -75.9436030683 9.74D-08 5.82D-08 89.6 + 1 -75.9424681911 1.33D-01 6.70D-02 182.2 + 2 -75.9435942361 9.12D-03 6.22D-03 182.3 + 3 -75.9436030682 3.21D-05 1.54D-05 182.4 + 4 -75.9436030683 9.74D-08 5.82D-08 182.5 Final RHF results ------------------ - Total SCF energy = -75.943603068347 - One-electron energy = -125.461805028158 - Two-electron energy = 38.965327170825 - Nuclear repulsion energy = 10.552874788986 + Total SCF energy = -75.943603068254 + One-electron energy = -125.461805030727 + Two-electron energy = 38.965327171897 + Nuclear repulsion energy = 10.552874790576 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5141 - 2 -1.3827 - 3 -0.8575 - 4 -0.5154 - 5 -0.4960 - 6 0.2407 - 7 0.3224 - 8 1.0098 - 9 1.1743 - 10 1.1751 - 11 1.4193 - 12 1.4415 - 13 1.5118 - 14 1.9610 - 15 2.0881 + 1 -20.5141 + 2 -1.3827 + 3 -0.8575 + 4 -0.5154 + 5 -0.4960 + 6 0.2407 + 7 0.3224 + 8 1.0098 + 9 1.1743 + 10 1.1751 + 11 1.4193 + 12 1.4415 + 13 1.5118 + 14 1.9610 + 15 2.0881 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.382673D+00 - MO Center= 1.3D-08, 7.6D-14, -1.5D-02, r^2= 5.0D-01 + MO Center= 1.3D-08, -1.1D-14, -1.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479698 1 O s 6 0.408375 1 O s 1 -0.213229 1 O s Vector 3 Occ=2.000000D+00 E=-8.574512D-01 - MO Center= -1.6D-08, -1.7D-14, -2.2D-02, r^2= 6.6D-01 + MO Center= -1.6D-08, -1.4D-14, -2.2D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.526595 1 O px 18 0.266418 3 H s - 16 -0.266418 2 H s 7 0.226243 1 O px + 3 0.526595 1 O px 16 -0.266418 2 H s + 18 0.266418 3 H s 7 0.226243 1 O px Vector 4 Occ=2.000000D+00 E=-5.153573D-01 - MO Center= -5.1D-12, -5.8D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= -5.1D-12, -8.7D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.614363 1 O pz 9 0.484075 1 O pz 6 0.197923 1 O s Vector 5 Occ=2.000000D+00 E=-4.959539D-01 - MO Center= 1.7D-09, -1.2D-13, 6.4D-02, r^2= 6.1D-01 + MO Center= 1.7D-09, 1.2D-13, 6.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634171 1 O py 8 0.517721 1 O py Vector 6 Occ=0.000000D+00 E= 2.406727D-01 - MO Center= -7.2D-08, -5.7D-14, -2.6D-01, r^2= 3.0D+00 + MO Center= -7.2D-08, -6.7D-14, -2.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.802482 1 O s 17 -1.184863 2 H s 19 -1.184863 3 H s 9 -0.248698 1 O pz Vector 7 Occ=0.000000D+00 E= 3.223705D-01 - MO Center= 7.2D-08, 5.6D-16, -3.1D-01, r^2= 3.3D+00 + MO Center= 7.2D-08, -2.4D-16, -3.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.618242 3 H s 17 -1.618242 2 H s + 17 -1.618242 2 H s 19 1.618242 3 H s 7 -0.989021 1 O px 3 -0.259417 1 O px Vector 8 Occ=0.000000D+00 E= 1.009776D+00 - MO Center= -3.9D-08, 3.4D-13, -2.8D-01, r^2= 9.8D-01 + MO Center= -3.9D-08, 8.2D-14, -2.8D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.977235 1 O s 16 -0.833513 2 H s @@ -168870,13 +169750,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.257910 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.174260D+00 - MO Center= 7.1D-10, -1.2D-13, 7.6D-02, r^2= 1.1D+00 + MO Center= 7.1D-10, -1.6D-12, 7.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033336 1 O py 4 -0.966318 1 O py Vector 10 Occ=0.000000D+00 E= 1.175145D+00 - MO Center= -1.1D-08, 6.1D-14, 4.0D-01, r^2= 1.0D+00 + MO Center= -1.1D-08, 1.6D-12, 4.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.935229 1 O pz 5 -0.930129 1 O pz @@ -168884,16 +169764,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.222041 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.419281D+00 - MO Center= 6.4D-09, 2.2D-14, 3.3D-01, r^2= 1.3D+00 + MO Center= 6.4D-09, 7.9D-15, 3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.274266 1 O px 19 -0.980208 3 H s - 17 0.980208 2 H s 3 -0.628813 1 O px - 18 -0.603108 3 H s 16 0.603108 2 H s + 7 2.274266 1 O px 17 0.980208 2 H s + 19 -0.980208 3 H s 3 -0.628813 1 O px + 16 0.603108 2 H s 18 -0.603108 3 H s 12 0.447023 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.441471D+00 - MO Center= -1.4D-07, -1.9D-13, -2.1D-01, r^2= 1.8D+00 + MO Center= -1.4D-07, -3.7D-14, -2.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.173483 1 O s 2 -1.768504 1 O s @@ -168903,22 +169783,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.282954 1 O pz 16 0.167980 2 H s Vector 13 Occ=0.000000D+00 E= 1.511839D+00 - MO Center= 1.6D-07, 5.8D-17, -5.7D-02, r^2= 1.0D+00 + MO Center= 1.6D-07, -4.5D-17, -5.7D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.885495 1 O px 19 0.722958 3 H s - 17 -0.722958 2 H s 18 -0.653056 3 H s - 16 0.653055 2 H s 12 0.597816 1 O dxz + 3 0.885495 1 O px 17 -0.722958 2 H s + 19 0.722958 3 H s 16 0.653055 2 H s + 18 -0.653056 3 H s 12 0.597816 1 O dxz 7 -0.453897 1 O px Vector 14 Occ=0.000000D+00 E= 1.961046D+00 - MO Center= 8.2D-10, 4.9D-15, 7.7D-02, r^2= 6.1D-01 + MO Center= 8.2D-10, 5.0D-15, 7.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.088073D+00 - MO Center= 9.1D-10, 3.4D-14, 9.4D-02, r^2= 6.1D-01 + MO Center= 9.1D-10, -1.5D-15, 9.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.915483 1 O dzz 13 -0.806791 1 O dyy @@ -168930,9 +169810,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.357226958751 0.000000000000 -0.000000051468 - 0.000000000000 4.895613235118 0.000000000000 - -0.000000051468 0.000000000000 4.538386276367 + 0.357226958603 0.000000000000 -0.000000051471 + 0.000000000000 4.895613233647 0.000000000000 + -0.000000051471 0.000000000000 4.538386275045 Mulliken analysis of the total density -------------------------------------- @@ -168948,17 +169828,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.454471 0.000000 0.560981 2 2 0 0 -2.280853 0.000000 4.503149 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.171926 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.042902 0.000000 0.350767 NWChem Property Module @@ -168975,17 +169855,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.4544710241 A.U. DMX -0.0000000172 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.4544710241 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.4544710241 A.U. - Dipole moment 1.1551588517 Debye(s) + Dipole moment 1.1551588515 Debye(s) DMX -0.0000000436 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1551588517 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1551588515 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.1551588517 DEBYE(S) + Total dipole 1.1551588515 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -169003,8 +169883,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -169018,7 +169898,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 95.6s + Forming initial guess at 185.9s Loading old vectors from job with title : @@ -169026,7 +169906,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 95.6s + Starting SCF solution at 185.9s @@ -169041,89 +169921,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9463471516 1.35D-01 6.56D-02 89.6 - 2 -75.9475678181 1.00D-02 6.34D-03 89.6 - 3 -75.9475802559 4.21D-05 2.31D-05 89.7 - 4 -75.9475802560 2.13D-08 8.06D-09 89.7 + 1 -75.9463471515 1.35D-01 6.56D-02 182.5 + 2 -75.9475678180 1.00D-02 6.34D-03 182.6 + 3 -75.9475802558 4.21D-05 2.31D-05 182.7 + 4 -75.9475802560 2.13D-08 8.06D-09 182.8 Final RHF results ------------------ - Total SCF energy = -75.947580256047 - One-electron energy = -125.106536856366 - Two-electron energy = 38.831705725205 - Nuclear repulsion energy = 10.327250875114 + Total SCF energy = -75.947580255963 + One-electron energy = -125.106536859331 + Two-electron energy = 38.831705726430 + Nuclear repulsion energy = 10.327250876938 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5127 - 2 -1.3673 - 3 -0.8483 - 4 -0.5027 - 5 -0.4907 - 6 0.2349 - 7 0.3195 - 8 0.9669 - 9 1.1771 - 10 1.1772 - 11 1.4269 - 12 1.4631 - 13 1.5390 - 14 1.9635 - 15 2.0978 + 1 -20.5127 + 2 -1.3673 + 3 -0.8483 + 4 -0.5027 + 5 -0.4907 + 6 0.2349 + 7 0.3195 + 8 0.9669 + 9 1.1771 + 10 1.1772 + 11 1.4269 + 12 1.4631 + 13 1.5390 + 14 1.9635 + 15 2.0978 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.367256D+00 - MO Center= 1.2D-08, 8.7D-14, -3.2D-04, r^2= 5.0D-01 + MO Center= 1.2D-08, -6.3D-15, -3.2D-04, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479256 1 O s 6 0.418048 1 O s 1 -0.213278 1 O s Vector 3 Occ=2.000000D+00 E=-8.482560D-01 - MO Center= -1.4D-08, -1.7D-14, -9.5D-03, r^2= 6.8D-01 + MO Center= -1.4D-08, -1.4D-14, -9.5D-03, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.522063 1 O px 18 0.265047 3 H s - 16 -0.265047 2 H s 7 0.231469 1 O px + 3 0.522063 1 O px 16 -0.265047 2 H s + 18 0.265047 3 H s 7 0.231469 1 O px Vector 4 Occ=2.000000D+00 E=-5.027327D-01 - MO Center= 2.9D-10, -8.6D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 2.9D-10, -1.2D-13, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.618817 1 O pz 9 0.497227 1 O pz 6 0.163712 1 O s Vector 5 Occ=2.000000D+00 E=-4.906667D-01 - MO Center= 1.6D-09, -9.5D-14, 6.2D-02, r^2= 6.1D-01 + MO Center= 1.6D-09, 1.6D-13, 6.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632583 1 O py 8 0.519516 1 O py Vector 6 Occ=0.000000D+00 E= 2.348870D-01 - MO Center= -7.5D-08, -6.0D-14, -1.9D-01, r^2= 3.0D+00 + MO Center= -7.5D-08, -6.5D-14, -1.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.767482 1 O s 17 -1.162458 2 H s 19 -1.162458 3 H s 9 -0.205612 1 O pz Vector 7 Occ=0.000000D+00 E= 3.194576D-01 - MO Center= 7.5D-08, 6.6D-16, -2.5D-01, r^2= 3.4D+00 + MO Center= 7.5D-08, -2.6D-16, -2.5D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.581805 3 H s 17 -1.581805 2 H s + 17 -1.581805 2 H s 19 1.581805 3 H s 7 -0.994347 1 O px 3 -0.260976 1 O px Vector 8 Occ=0.000000D+00 E= 9.669369D-01 - MO Center= -3.9D-08, 3.2D-13, -2.2D-01, r^2= 1.1D+00 + MO Center= -3.9D-08, 5.9D-14, -2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.895034 1 O s 16 -0.828677 2 H s @@ -169132,13 +170012,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.219324 3 H s Vector 9 Occ=0.000000D+00 E= 1.177104D+00 - MO Center= 7.1D-10, -1.2D-11, 7.1D-02, r^2= 1.1D+00 + MO Center= 7.1D-10, -1.3D-11, 7.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032469 1 O py 4 -0.967380 1 O py Vector 10 Occ=0.000000D+00 E= 1.177249D+00 - MO Center= -5.0D-09, 1.2D-11, 3.3D-01, r^2= 1.1D+00 + MO Center= -5.0D-09, 1.3D-11, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.982367 1 O pz 5 -0.945654 1 O pz @@ -169146,7 +170026,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.163876 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.426861D+00 - MO Center= -2.0D-07, -2.1D-13, -1.6D-01, r^2= 1.9D+00 + MO Center= -2.0D-07, -2.5D-14, -1.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.148289 1 O s 2 -1.766530 1 O s @@ -169156,28 +170036,28 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.229657 1 O pz 16 0.161687 2 H s Vector 12 Occ=0.000000D+00 E= 1.463092D+00 - MO Center= 1.9D-07, 1.4D-14, 1.2D-01, r^2= 1.5D+00 + MO Center= 1.9D-07, 6.0D-15, 1.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.140176 1 O px 19 -1.191840 3 H s - 17 1.191840 2 H s 3 -1.022372 1 O px + 7 2.140176 1 O px 17 1.191840 2 H s + 19 -1.191840 3 H s 3 -1.022372 1 O px Vector 13 Occ=0.000000D+00 E= 1.539000D+00 - MO Center= 3.4D-08, 1.2D-14, 1.7D-01, r^2= 9.1D-01 + MO Center= 3.4D-08, 2.1D-15, 1.7D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.922915 1 O px 18 -0.905063 3 H s - 16 0.905063 2 H s 12 0.788389 1 O dxz + 7 0.922915 1 O px 16 0.905063 2 H s + 18 -0.905063 3 H s 12 0.788389 1 O dxz 3 0.382739 1 O px Vector 14 Occ=0.000000D+00 E= 1.963477D+00 - MO Center= 7.9D-10, 5.1D-15, 7.2D-02, r^2= 6.1D-01 + MO Center= 7.9D-10, 4.1D-15, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.097783D+00 - MO Center= 9.0D-10, 3.3D-14, 8.5D-02, r^2= 6.1D-01 + MO Center= 9.0D-10, -6.1D-15, 8.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.897777 1 O dzz 13 -0.830482 1 O dyy @@ -169189,9 +170069,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.236942817451 0.000000000000 -0.000000047529 - 0.000000000000 5.123877427517 0.000000000000 - -0.000000047529 0.000000000000 4.886934610066 + 0.236942817337 0.000000000000 -0.000000047532 + 0.000000000000 5.123877425709 0.000000000000 + -0.000000047532 0.000000000000 4.886934608372 Mulliken analysis of the total density -------------------------------------- @@ -169207,17 +170087,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.377669 0.000000 0.634005 2 2 0 0 -2.088205 0.000000 4.848991 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.207548 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.136369 0.000000 0.251981 NWChem Property Module @@ -169232,19 +170112,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.3776686776 A.U. + Dipole moment 0.3776686775 A.U. DMX -0.0000000176 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.3776686776 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.3776686775 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.3776686776 A.U. + Total dipole 0.3776686775 A.U. - Dipole moment 0.9599452832 Debye(s) + Dipole moment 0.9599452830 Debye(s) DMX -0.0000000448 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9599452832 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9599452830 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.9599452832 DEBYE(S) + Total dipole 0.9599452830 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -169262,8 +170142,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -169277,7 +170157,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 95.7s + Forming initial guess at 186.2s Loading old vectors from job with title : @@ -169285,7 +170165,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 95.7s + Starting SCF solution at 186.2s @@ -169300,110 +170180,110 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9494220703 1.36D-01 6.34D-02 89.8 - 2 -75.9507291833 1.09D-02 6.23D-03 89.8 - 3 -75.9507461457 5.02D-05 2.90D-05 89.8 - 4 -75.9507461458 2.81D-08 1.24D-08 89.9 + 1 -75.9494220703 1.36D-01 6.34D-02 182.8 + 2 -75.9507291832 1.09D-02 6.23D-03 182.9 + 3 -75.9507461456 5.02D-05 2.90D-05 183.0 + 4 -75.9507461458 2.81D-08 1.24D-08 183.1 Final RHF results ------------------ - Total SCF energy = -75.950746145848 - One-electron energy = -124.711249282862 - Two-electron energy = 38.682059862964 - Nuclear repulsion energy = 10.078443274050 + Total SCF energy = -75.950746145782 + One-electron energy = -124.711249286189 + Two-electron energy = 38.682059864324 + Nuclear repulsion energy = 10.078443276082 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5114 - 2 -1.3511 - 3 -0.8347 - 4 -0.4915 - 5 -0.4849 - 6 0.2270 - 7 0.3167 - 8 0.9313 - 9 1.1803 - 10 1.1804 - 11 1.4109 - 12 1.4623 - 13 1.6088 - 14 1.9686 - 15 2.1063 + 1 -20.5114 + 2 -1.3511 + 3 -0.8347 + 4 -0.4915 + 5 -0.4849 + 6 0.2270 + 7 0.3167 + 8 0.9313 + 9 1.1803 + 10 1.1804 + 11 1.4109 + 12 1.4623 + 13 1.6088 + 14 1.9686 + 15 2.1063 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.351119D+00 - MO Center= 1.1D-08, 1.0D-13, 1.3D-02, r^2= 5.1D-01 + MO Center= 1.1D-08, -1.3D-15, 1.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478486 1 O s 6 0.426892 1 O s 1 -0.213182 1 O s Vector 3 Occ=2.000000D+00 E=-8.346699D-01 - MO Center= -1.3D-08, -1.7D-14, 3.9D-03, r^2= 7.1D-01 + MO Center= -1.3D-08, -1.4D-14, 3.9D-03, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.516765 1 O px 18 0.262468 3 H s - 16 -0.262468 2 H s 7 0.240194 1 O px + 3 0.516765 1 O px 16 -0.262468 2 H s + 18 0.262468 3 H s 7 0.240194 1 O px Vector 4 Occ=2.000000D+00 E=-4.915067D-01 - MO Center= 5.8D-10, -1.1D-13, 1.2D-01, r^2= 6.2D-01 + MO Center= 5.8D-10, -1.5D-13, 1.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.622365 1 O pz 9 0.508185 1 O pz Vector 5 Occ=2.000000D+00 E=-4.848850D-01 - MO Center= 1.5D-09, -5.6D-14, 5.9D-02, r^2= 6.1D-01 + MO Center= 1.5D-09, 2.5D-13, 5.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.630964 1 O py 8 0.521321 1 O py Vector 6 Occ=0.000000D+00 E= 2.270224D-01 - MO Center= -7.4D-08, -6.4D-14, -1.3D-01, r^2= 3.0D+00 + MO Center= -7.4D-08, -6.3D-14, -1.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.722511 1 O s 17 -1.134644 2 H s 19 -1.134644 3 H s 9 -0.160614 1 O pz Vector 7 Occ=0.000000D+00 E= 3.166963D-01 - MO Center= 7.5D-08, 8.2D-16, -1.8D-01, r^2= 3.5D+00 + MO Center= 7.5D-08, -3.4D-16, -1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.543330 3 H s 17 -1.543330 2 H s + 17 -1.543330 2 H s 19 1.543330 3 H s 7 -0.995974 1 O px 3 -0.264126 1 O px Vector 8 Occ=0.000000D+00 E= 9.312762D-01 - MO Center= -3.8D-08, 3.0D-13, -1.6D-01, r^2= 1.2D+00 + MO Center= -3.8D-08, 1.6D-14, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.821314 2 H s 18 0.821314 3 H s 6 -0.777959 1 O s 17 -0.291105 2 H s - 19 -0.291105 3 H s 10 0.247474 1 O dxx + 19 -0.291104 3 H s 10 0.247474 1 O dxx 9 0.209624 1 O pz Vector 9 Occ=0.000000D+00 E= 1.180307D+00 - MO Center= 7.0D-10, -2.2D-11, 6.6D-02, r^2= 1.1D+00 + MO Center= 7.0D-10, -2.0D-11, 6.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031588 1 O py 4 -0.968452 1 O py Vector 10 Occ=0.000000D+00 E= 1.180400D+00 - MO Center= -2.2D-09, 2.2D-11, 2.6D-01, r^2= 1.1D+00 + MO Center= -2.2D-09, 1.9D-11, 2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.006318 1 O pz 5 -0.956062 1 O pz 6 0.488876 1 O s 2 -0.229508 1 O s Vector 11 Occ=0.000000D+00 E= 1.410937D+00 - MO Center= -1.6D-07, -2.1D-13, -1.1D-01, r^2= 1.9D+00 + MO Center= -1.6D-07, 2.0D-14, -1.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.107210 1 O s 2 -1.759271 1 O s @@ -169413,29 +170293,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.176522 1 O pz 16 0.153836 2 H s Vector 12 Occ=0.000000D+00 E= 1.462267D+00 - MO Center= 1.8D-07, 4.0D-15, 8.7D-03, r^2= 1.4D+00 + MO Center= 1.8D-07, 1.6D-15, 8.7D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.640791 1 O px 19 -1.097718 3 H s - 17 1.097718 2 H s 3 -1.094543 1 O px - 18 0.210756 3 H s 16 -0.210756 2 H s + 7 1.640791 1 O px 3 -1.094543 1 O px + 17 1.097718 2 H s 19 -1.097718 3 H s + 16 -0.210756 2 H s 18 0.210756 3 H s Vector 13 Occ=0.000000D+00 E= 1.608822D+00 - MO Center= 2.1D-09, 2.7D-14, 3.0D-01, r^2= 1.0D+00 + MO Center= 2.1D-09, 4.6D-15, 3.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.661413 1 O px 18 -0.932523 3 H s - 16 0.932523 2 H s 12 0.835094 1 O dxz + 7 1.661413 1 O px 16 0.932523 2 H s + 18 -0.932523 3 H s 12 0.835094 1 O dxz 17 0.371880 2 H s 19 -0.371880 3 H s Vector 14 Occ=0.000000D+00 E= 1.968599D+00 - MO Center= 7.5D-10, 6.8D-15, 6.7D-02, r^2= 6.1D-01 + MO Center= 7.5D-10, 4.0D-15, 6.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106252D+00 - MO Center= 8.8D-10, 3.0D-14, 7.6D-02, r^2= 6.1D-01 + MO Center= 8.8D-10, -1.5D-14, 7.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.884129 1 O dzz 13 -0.846696 1 O dyy @@ -169447,9 +170327,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.141263811596 0.000000000000 -0.000000043726 - 0.000000000000 5.389640481149 0.000000000000 - -0.000000043726 0.000000000000 5.248376669553 + 0.141263811514 0.000000000000 -0.000000043730 + 0.000000000000 5.389640478977 0.000000000000 + -0.000000043730 0.000000000000 5.248376667463 Mulliken analysis of the total density -------------------------------------- @@ -169465,17 +170345,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.296129 0.000000 0.707028 2 2 0 0 -1.889168 0.000000 5.207627 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.247565 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.218840 0.000000 0.176253 NWChem Property Module @@ -169490,19 +170370,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.2961286162 A.U. + Dipole moment 0.2961286161 A.U. DMX -0.0000000178 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.2961286162 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.2961286161 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.2961286162 A.U. + Total dipole 0.2961286161 A.U. - Dipole moment 0.7526895536 Debye(s) + Dipole moment 0.7526895534 Debye(s) DMX -0.0000000453 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7526895536 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7526895534 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.7526895536 DEBYE(S) + Total dipole 0.7526895534 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -169520,8 +170400,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -169535,7 +170415,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 95.9s + Forming initial guess at 186.7s Loading old vectors from job with title : @@ -169543,7 +170423,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 95.9s + Starting SCF solution at 186.7s @@ -169558,66 +170438,66 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.6984330196 1.70D+00 1.05D+00 89.9 - 2 -75.8896135803 5.99D-01 2.66D-01 89.9 - 3 -75.9122628243 2.12D-01 1.09D-01 89.9 - 4 -75.9150745442 4.96D-02 2.13D-02 89.9 - 5 -75.9153515522 1.34D-03 5.87D-04 90.0 - 6 -75.9153517373 6.04D-07 3.78D-07 90.0 + 1 -75.6984330196 1.70D+00 1.05D+00 183.1 + 2 -75.8896135803 5.99D-01 2.66D-01 183.1 + 3 -75.9122628243 2.12D-01 1.09D-01 183.2 + 4 -75.9150745443 4.96D-02 2.13D-02 183.2 + 5 -75.9153515523 1.34D-03 5.87D-04 183.2 + 6 -75.9153517374 6.04D-07 3.78D-07 183.4 Final RHF results ------------------ - Total SCF energy = -75.915351737301 - One-electron energy = -123.592818773436 - Two-electron energy = 38.002895549591 - Nuclear repulsion energy = 9.674571486544 + Total SCF energy = -75.915351737372 + One-electron energy = -123.592818770141 + Two-electron energy = 38.002895548167 + Nuclear repulsion energy = 9.674571484602 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5738 - 2 -1.4207 - 3 -0.6877 - 4 -0.5969 - 5 -0.5146 - 6 0.1842 - 7 0.3148 - 8 1.0354 - 9 1.0677 - 10 1.1285 - 11 1.1581 - 12 1.3661 - 13 1.3872 - 14 2.0073 - 15 2.0550 + 1 -20.5738 + 2 -1.4207 + 3 -0.6877 + 4 -0.5969 + 5 -0.5146 + 6 0.1842 + 7 0.3148 + 8 1.0354 + 9 1.0677 + 10 1.1285 + 11 1.1581 + 12 1.3661 + 13 1.3872 + 14 2.0073 + 15 2.0550 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.420664D+00 - MO Center= 4.2D-09, 8.3D-14, -1.7D-01, r^2= 4.7D-01 + MO Center= 4.2D-09, 1.7D-14, -1.7D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.448167 1 O s 6 0.380736 1 O s - 1 -0.196549 1 O s 18 0.168538 3 H s - 16 0.168538 2 H s + 1 -0.196549 1 O s 16 0.168538 2 H s + 18 0.168538 3 H s Vector 3 Occ=2.000000D+00 E=-6.876522D-01 - MO Center= -2.4D-09, 6.7D-14, 1.5D-01, r^2= 7.2D-01 + MO Center= -2.4D-09, 1.4D-14, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.476154 1 O s 5 0.469280 1 O pz 9 0.270636 1 O pz 2 0.247689 1 O s - 18 -0.206530 3 H s 16 -0.206530 2 H s + 16 -0.206530 2 H s 18 -0.206530 3 H s Vector 4 Occ=2.000000D+00 E=-5.968540D-01 - MO Center= -8.8D-09, -1.9D-14, -5.6D-02, r^2= 7.2D-01 + MO Center= -8.8D-09, -1.6D-14, -5.6D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.566441 1 O px 7 0.367170 1 O px @@ -169625,13 +170505,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.188385 2 H s 18 0.188385 3 H s Vector 5 Occ=2.000000D+00 E=-5.145813D-01 - MO Center= 1.6D-09, -2.1D-13, 1.2D-01, r^2= 6.0D-01 + MO Center= 1.6D-09, 4.4D-14, 1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643531 1 O py 8 0.506555 1 O py Vector 6 Occ=0.000000D+00 E= 1.841760D-01 - MO Center= -3.3D-08, -8.3D-14, -9.5D-01, r^2= 1.9D+00 + MO Center= -3.3D-08, -8.4D-14, -9.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.256630 1 O s 17 -0.933284 2 H s @@ -169639,14 +170519,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.279555 1 O pz Vector 7 Occ=0.000000D+00 E= 3.148200D-01 - MO Center= 3.4D-08, 2.4D-15, -8.1D-01, r^2= 2.3D+00 + MO Center= 3.4D-08, -2.2D-16, -8.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.990379 3 H s 17 -1.990379 2 H s + 17 -1.990379 2 H s 19 1.990379 3 H s 7 -0.708144 1 O px 3 -0.305593 1 O px Vector 8 Occ=0.000000D+00 E= 1.035358D+00 - MO Center= -2.1D-07, 2.5D-15, -2.7D-01, r^2= 1.3D+00 + MO Center= -2.1D-07, 1.0D-15, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.856955 2 H s 18 -0.856955 3 H s @@ -169654,57 +170534,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.534955 1 O px 12 0.354022 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.067725D+00 - MO Center= 8.5D-08, 4.2D-14, -8.9D-02, r^2= 1.6D+00 + MO Center= 8.5D-08, -4.2D-15, -8.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.258205 1 O s 2 -0.813205 1 O s - 18 0.742729 3 H s 16 0.742728 2 H s - 9 0.594185 1 O pz 19 -0.482870 3 H s - 17 -0.482869 2 H s 13 -0.353966 1 O dyy + 16 0.742728 2 H s 18 0.742729 3 H s + 9 0.594185 1 O pz 17 -0.482869 2 H s + 19 -0.482870 3 H s 13 -0.353966 1 O dyy 10 -0.298623 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.128462D+00 - MO Center= 8.7D-08, 1.6D-12, 3.4D-01, r^2= 1.0D+00 + MO Center= 8.7D-08, 4.6D-13, 3.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.628957 1 O s 5 -0.804441 1 O pz 2 -0.723095 1 O s 15 -0.412291 1 O dzz - 18 -0.367262 3 H s 16 -0.367262 2 H s + 16 -0.367262 2 H s 18 -0.367262 3 H s 9 0.342230 1 O pz 10 -0.248261 1 O dxx 13 -0.208564 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.158065D+00 - MO Center= 1.4D-09, -1.4D-12, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.4D-09, -4.5D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037970 1 O py 4 -0.960097 1 O py Vector 12 Occ=0.000000D+00 E= 1.366117D+00 - MO Center= -1.4D-07, 7.7D-16, -2.9D-02, r^2= 1.4D+00 + MO Center= -1.4D-07, 5.8D-16, -2.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.339158 1 O px 17 1.298129 2 H s 19 -1.298128 3 H s 3 -0.995802 1 O px - 18 0.281663 3 H s 16 -0.281663 2 H s + 16 -0.281663 2 H s 18 0.281663 3 H s Vector 13 Occ=0.000000D+00 E= 1.387249D+00 - MO Center= 1.5D-07, -1.2D-13, -2.2D-01, r^2= 1.4D+00 + MO Center= 1.5D-07, 3.6D-14, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.114904 1 O s 9 -1.575515 1 O pz - 2 -1.209016 1 O s 19 -0.704519 3 H s - 17 -0.704518 2 H s 5 0.651162 1 O pz + 2 -1.209016 1 O s 17 -0.704518 2 H s + 19 -0.704519 3 H s 5 0.651162 1 O pz 15 -0.524082 1 O dzz 16 -0.323166 2 H s 18 -0.323166 3 H s 10 -0.306675 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.007270D+00 - MO Center= 1.2D-09, 3.3D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= 1.2D-09, 4.2D-15, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729703 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.055012D+00 - MO Center= 1.2D-09, 1.6D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.2D-09, -3.3D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.992959 1 O dxx 13 -0.653273 1 O dyy @@ -169713,13 +170593,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.382284943978 0.000000000000 -0.000000099137 - 0.000000000000 5.729854734831 0.000000000000 - -0.000000099137 0.000000000000 1.347569790852 + 4.382284945520 0.000000000000 -0.000000099140 + 0.000000000000 5.729854737100 0.000000000000 + -0.000000099140 0.000000000000 1.347569791580 Mulliken analysis of the total density -------------------------------------- @@ -169735,14 +170615,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.125183 0.000000 -0.423742 2 2 0 0 -4.670705 0.000000 1.337107 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.332815 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -169758,21 +170638,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1251834724 A.U. DMX -0.0000000077 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1251834724 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1251834724 A.U. - Dipole moment 2.8599527338 Debye(s) + Dipole moment 2.8599527339 Debye(s) DMX -0.0000000196 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8599527338 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8599527339 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8599527338 DEBYE(S) + Total dipole 2.8599527339 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -169790,8 +170670,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -169805,7 +170685,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 96.0s + Forming initial guess at 187.0s Loading old vectors from job with title : @@ -169813,7 +170693,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 96.0s + Starting SCF solution at 187.0s @@ -169828,64 +170708,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9291518159 1.63D-01 8.55D-02 90.0 - 2 -75.9313777409 1.26D-02 6.33D-03 90.1 - 3 -75.9313978614 4.21D-05 3.12D-05 90.1 - 4 -75.9313978616 8.67D-08 4.26D-08 90.2 + 1 -75.9291518160 1.63D-01 8.55D-02 183.4 + 2 -75.9313777410 1.26D-02 6.33D-03 183.5 + 3 -75.9313978615 4.21D-05 3.12D-05 183.5 + 4 -75.9313978617 8.67D-08 4.26D-08 183.6 Final RHF results ------------------ - Total SCF energy = -75.931397861598 - One-electron energy = -123.992928731221 - Two-electron energy = 38.189449928282 - Nuclear repulsion energy = 9.872080941341 + Total SCF energy = -75.931397861660 + One-electron energy = -123.992928727998 + Two-electron energy = 38.189449926881 + Nuclear repulsion energy = 9.872080939458 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5671 - 2 -1.4270 - 3 -0.6771 - 4 -0.6210 - 5 -0.5148 - 6 0.1928 - 7 0.3202 - 8 1.0124 - 9 1.1038 - 10 1.1592 - 11 1.1901 - 12 1.3790 - 13 1.4081 - 14 2.0072 - 15 2.0363 + 1 -20.5671 + 2 -1.4270 + 3 -0.6771 + 4 -0.6210 + 5 -0.5148 + 6 0.1928 + 7 0.3202 + 8 1.0124 + 9 1.1038 + 10 1.1592 + 11 1.1901 + 12 1.3790 + 13 1.4081 + 14 2.0072 + 15 2.0363 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.427040D+00 - MO Center= 5.2D-09, 8.3D-14, -1.6D-01, r^2= 4.6D-01 + MO Center= 5.2D-09, 1.8D-14, -1.6D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.451399 1 O s 6 0.374968 1 O s - 1 -0.197716 1 O s 18 0.167673 3 H s - 16 0.167673 2 H s 5 -0.151454 1 O pz + 1 -0.197716 1 O s 16 0.167673 2 H s + 18 0.167673 3 H s 5 -0.151454 1 O pz Vector 3 Occ=2.000000D+00 E=-6.771414D-01 - MO Center= -2.4D-09, 5.9D-14, 1.8D-01, r^2= 6.8D-01 + MO Center= -2.4D-09, 8.1D-15, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.489199 1 O pz 6 0.461656 1 O s 9 0.290933 1 O pz 2 0.239484 1 O s - 18 -0.190968 3 H s 16 -0.190968 2 H s + 16 -0.190968 2 H s 18 -0.190968 3 H s Vector 4 Occ=2.000000D+00 E=-6.209688D-01 - MO Center= -9.6D-09, -1.9D-14, -7.1D-02, r^2= 7.1D-01 + MO Center= -9.6D-09, -1.5D-14, -7.1D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.558008 1 O px 7 0.352336 1 O px @@ -169893,13 +170773,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.177027 2 H s 19 0.177027 3 H s Vector 5 Occ=2.000000D+00 E=-5.147685D-01 - MO Center= 1.7D-09, -2.0D-13, 1.1D-01, r^2= 6.0D-01 + MO Center= 1.7D-09, 5.0D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642535 1 O py 8 0.507582 1 O py Vector 6 Occ=0.000000D+00 E= 1.927785D-01 - MO Center= -3.2D-08, -8.0D-14, -9.5D-01, r^2= 2.0D+00 + MO Center= -3.2D-08, -8.5D-14, -9.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.338026 1 O s 17 -0.974029 2 H s @@ -169907,14 +170787,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.257475 1 O pz Vector 7 Occ=0.000000D+00 E= 3.202225D-01 - MO Center= 3.4D-08, 2.5D-15, -7.8D-01, r^2= 2.3D+00 + MO Center= 3.4D-08, -1.8D-16, -7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.927832 3 H s 17 -1.927832 2 H s + 17 -1.927832 2 H s 19 1.927832 3 H s 7 -0.742041 1 O px 3 -0.308746 1 O px Vector 8 Occ=0.000000D+00 E= 1.012390D+00 - MO Center= -7.9D-08, 3.3D-15, -2.1D-01, r^2= 1.3D+00 + MO Center= -7.9D-08, 1.3D-15, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.839560 2 H s 18 -0.839560 3 H s @@ -169922,56 +170802,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.596916 1 O px 12 0.326745 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.103819D+00 - MO Center= -2.4D-08, 1.5D-13, 5.5D-01, r^2= 1.4D+00 + MO Center= -2.4D-08, -1.3D-15, 5.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.921041 1 O s 2 -1.066561 1 O s 9 0.724815 1 O pz 5 -0.420943 1 O pz - 13 -0.411148 1 O dyy 18 0.384342 3 H s - 16 0.384342 2 H s 10 -0.379133 1 O dxx + 13 -0.411148 1 O dyy 16 0.384342 2 H s + 18 0.384342 3 H s 10 -0.379133 1 O dxx 17 -0.341536 2 H s 19 -0.341536 3 H s Vector 10 Occ=0.000000D+00 E= 1.159220D+00 - MO Center= 1.3D-09, 5.8D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.3D-09, 2.5D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037519 1 O py 4 -0.960738 1 O py Vector 11 Occ=0.000000D+00 E= 1.190082D+00 - MO Center= 5.3D-08, -4.8D-13, -2.8D-01, r^2= 8.9D-01 + MO Center= 5.3D-08, -2.4D-13, -2.8D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.771453 1 O pz 18 0.712979 3 H s - 16 0.712979 2 H s 17 -0.382436 2 H s + 5 0.771453 1 O pz 16 0.712979 2 H s + 18 0.712979 3 H s 17 -0.382436 2 H s 19 -0.382436 3 H s 15 0.236912 1 O dzz 6 -0.189067 1 O s Vector 12 Occ=0.000000D+00 E= 1.378966D+00 - MO Center= -5.4D-08, 9.9D-16, -3.4D-02, r^2= 1.4D+00 + MO Center= -5.4D-08, 7.4D-16, -3.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.359077 1 O px 17 1.265833 2 H s 19 -1.265833 3 H s 3 -1.006249 1 O px - 18 0.270545 3 H s 16 -0.270544 2 H s + 16 -0.270544 2 H s 18 0.270545 3 H s Vector 13 Occ=0.000000D+00 E= 1.408146D+00 - MO Center= 8.1D-08, -1.2D-13, -2.1D-01, r^2= 1.5D+00 + MO Center= 8.1D-08, 3.0D-14, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.337322 1 O s 9 -1.578333 1 O pz - 2 -1.258011 1 O s 19 -0.732311 3 H s - 17 -0.732310 2 H s 15 -0.568925 1 O dzz + 2 -1.258011 1 O s 17 -0.732310 2 H s + 19 -0.732311 3 H s 15 -0.568925 1 O dzz 5 0.550517 1 O pz 16 -0.404187 2 H s 18 -0.404187 3 H s 10 -0.328322 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.007210D+00 - MO Center= 9.1D-10, 3.3D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 9.1D-10, 7.0D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729685 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.036332D+00 - MO Center= 1.2D-09, 6.0D-16, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.2D-09, -3.2D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.010208 1 O dxx 13 -0.578754 1 O dyy @@ -169980,13 +170860,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.930202510639 0.000000000000 -0.000000093660 - 0.000000000000 5.470633731210 0.000000000000 - -0.000000093660 0.000000000000 1.540431220571 + 3.930202512128 0.000000000000 -0.000000093662 + 0.000000000000 5.470633733296 0.000000000000 + -0.000000093662 0.000000000000 1.540431221168 Mulliken analysis of the total density -------------------------------------- @@ -170002,14 +170882,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.098480 0.000000 -0.350718 2 2 0 0 -4.490986 0.000000 1.528471 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.305132 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -170025,21 +170905,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0984804828 A.U. + Dipole moment 1.0984804829 A.U. DMX -0.0000000072 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0984804828 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0984804829 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0984804828 A.U. + Total dipole 1.0984804829 A.U. - Dipole moment 2.7920799914 Debye(s) + Dipole moment 2.7920799915 Debye(s) DMX -0.0000000184 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7920799914 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.7920799915 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7920799914 DEBYE(S) + Total dipole 2.7920799915 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -170057,8 +170937,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -170072,7 +170952,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 96.2s + Forming initial guess at 187.2s Loading old vectors from job with title : @@ -170080,7 +170960,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 96.2s + Starting SCF solution at 187.2s @@ -170095,64 +170975,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9424651358 1.52D-01 8.69D-02 90.2 - 2 -75.9443045336 1.02D-02 5.07D-03 90.2 - 3 -75.9443164727 3.21D-05 2.07D-05 90.3 - 4 -75.9443164728 8.05D-08 3.66D-08 90.3 + 1 -75.9424651358 1.52D-01 8.69D-02 183.7 + 2 -75.9443045336 1.02D-02 5.07D-03 183.7 + 3 -75.9443164727 3.21D-05 2.07D-05 183.8 + 4 -75.9443164728 8.05D-08 3.66D-08 183.9 Final RHF results ------------------ - Total SCF energy = -75.944316472767 - One-electron energy = -124.367226330360 - Two-electron energy = 38.363033259010 - Nuclear repulsion energy = 10.059876598584 + Total SCF energy = -75.944316472825 + One-electron energy = -124.367226327285 + Two-electron energy = 38.363033257665 + Nuclear repulsion energy = 10.059876596794 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5607 - 2 -1.4315 - 3 -0.6664 - 4 -0.6472 - 5 -0.5148 - 6 0.2012 - 7 0.3253 - 8 0.9995 - 9 1.1115 - 10 1.1603 - 11 1.2659 - 12 1.3923 - 13 1.4369 - 14 2.0089 - 15 2.0130 + 1 -20.5607 + 2 -1.4315 + 3 -0.6664 + 4 -0.6472 + 5 -0.5148 + 6 0.2012 + 7 0.3253 + 8 0.9995 + 9 1.1115 + 10 1.1603 + 11 1.2659 + 12 1.3923 + 13 1.4369 + 14 2.0089 + 15 2.0130 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.431513D+00 - MO Center= 6.2D-09, 8.5D-14, -1.5D-01, r^2= 4.6D-01 + MO Center= 6.2D-09, 1.8D-14, -1.5D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.455223 1 O s 6 0.369292 1 O s - 1 -0.199057 1 O s 18 0.167418 3 H s - 16 0.167418 2 H s 5 -0.154102 1 O pz + 1 -0.199057 1 O s 16 0.167418 2 H s + 18 0.167418 3 H s 5 -0.154102 1 O pz Vector 3 Occ=2.000000D+00 E=-6.663551D-01 - MO Center= -4.0D-09, 5.3D-14, 2.1D-01, r^2= 6.6D-01 + MO Center= -4.0D-09, 3.7D-15, 2.1D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.506540 1 O pz 6 0.445429 1 O s 9 0.310165 1 O pz 2 0.230740 1 O s - 18 -0.177400 3 H s 16 -0.177400 2 H s + 16 -0.177400 2 H s 18 -0.177400 3 H s Vector 4 Occ=2.000000D+00 E=-6.472016D-01 - MO Center= -8.8D-09, -1.9D-14, -8.2D-02, r^2= 7.0D-01 + MO Center= -8.8D-09, -1.5D-14, -8.2D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.551271 1 O px 7 0.338184 1 O px @@ -170160,13 +171040,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.157521 2 H s 19 0.157521 3 H s Vector 5 Occ=2.000000D+00 E=-5.148152D-01 - MO Center= 1.7D-09, -2.0D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 1.7D-09, 5.4D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641766 1 O py 8 0.508400 1 O py Vector 6 Occ=0.000000D+00 E= 2.012105D-01 - MO Center= -3.1D-08, -7.7D-14, -9.3D-01, r^2= 2.1D+00 + MO Center= -3.1D-08, -8.6D-14, -9.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.415938 1 O s 17 -1.012405 2 H s @@ -170174,14 +171054,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.237660 1 O pz Vector 7 Occ=0.000000D+00 E= 3.253024D-01 - MO Center= 3.3D-08, 2.5D-15, -7.6D-01, r^2= 2.4D+00 + MO Center= 3.3D-08, -1.8D-16, -7.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.878571 3 H s 17 -1.878571 2 H s + 17 -1.878571 2 H s 19 1.878571 3 H s 7 -0.772443 1 O px 3 -0.309001 1 O px Vector 8 Occ=0.000000D+00 E= 9.994748D-01 - MO Center= -6.0D-08, 4.2D-15, -1.4D-01, r^2= 1.3D+00 + MO Center= -6.0D-08, 1.5D-15, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.826341 2 H s 18 -0.826341 3 H s @@ -170189,7 +171069,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.523268 3 H s 12 0.302552 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.111534D+00 - MO Center= -9.3D-09, 2.5D-13, 6.4D-01, r^2= 1.2D+00 + MO Center= -9.3D-09, 2.9D-14, 6.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.830735 1 O s 2 -1.000207 1 O s @@ -170199,48 +171079,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.271855 3 H s 17 -0.256008 2 H s Vector 10 Occ=0.000000D+00 E= 1.160319D+00 - MO Center= 1.2D-09, -1.2D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 1.2D-09, -8.9D-15, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037191 1 O py 4 -0.961225 1 O py Vector 11 Occ=0.000000D+00 E= 1.265871D+00 - MO Center= -7.7D-09, 8.8D-14, -4.0D-01, r^2= 8.9D-01 + MO Center= -7.7D-09, -1.0D-14, -4.0D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.756234 1 O pz 6 0.711173 1 O s - 18 0.702186 3 H s 16 0.702186 2 H s + 16 0.702186 2 H s 18 0.702186 3 H s 17 -0.539226 2 H s 19 -0.539226 3 H s 2 -0.508817 1 O s 13 -0.285419 1 O dyy 9 -0.200890 1 O pz Vector 12 Occ=0.000000D+00 E= 1.392293D+00 - MO Center= 3.7D-08, 1.1D-15, -4.4D-02, r^2= 1.4D+00 + MO Center= 3.7D-08, 4.6D-16, -4.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.376225 1 O px 19 -1.242882 3 H s - 17 1.242882 2 H s 3 -1.015503 1 O px - 18 0.265375 3 H s 16 -0.265375 2 H s + 7 1.376225 1 O px 17 1.242882 2 H s + 19 -1.242882 3 H s 3 -1.015503 1 O px + 16 -0.265375 2 H s 18 0.265375 3 H s 12 -0.161700 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.436886D+00 - MO Center= 1.9D-08, -9.6D-14, -1.8D-01, r^2= 1.4D+00 + MO Center= 1.9D-08, 2.6D-14, -1.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.455340 1 O s 9 -1.547718 1 O pz - 2 -1.246029 1 O s 19 -0.721004 3 H s - 17 -0.721004 2 H s 15 -0.608840 1 O dzz + 2 -1.246029 1 O s 17 -0.721004 2 H s + 19 -0.721004 3 H s 15 -0.608840 1 O dzz 16 -0.520326 2 H s 18 -0.520326 3 H s 5 0.410257 1 O pz 10 -0.347254 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.008915D+00 - MO Center= 6.0D-10, 1.1D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 6.0D-10, 3.3D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729721 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.013048D+00 - MO Center= 1.2D-09, 2.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.2D-09, -5.2D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.017738 1 O dxx 15 -0.485510 1 O dzz @@ -170249,13 +171129,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.502725212744 0.000000000000 -0.000000088318 - 0.000000000000 5.248911588821 0.000000000000 - -0.000000088318 0.000000000000 1.746186376077 + 3.502725214177 0.000000000000 -0.000000088320 + 0.000000000000 5.248911590698 0.000000000000 + -0.000000088320 0.000000000000 1.746186376521 Mulliken analysis of the total density -------------------------------------- @@ -170271,14 +171151,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.063588 0.000000 -0.277694 2 2 0 0 -4.298775 0.000000 1.732629 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.275114 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -170294,21 +171174,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0635879425 A.U. DMX -0.0000000072 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0635879425 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0635879425 A.U. - Dipole moment 2.7033913298 Debye(s) + Dipole moment 2.7033913300 Debye(s) DMX -0.0000000182 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7033913298 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.7033913300 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7033913298 DEBYE(S) + Total dipole 2.7033913300 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -170326,8 +171206,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -170341,7 +171221,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 96.3s + Forming initial guess at 187.5s Loading old vectors from job with title : @@ -170349,7 +171229,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 96.3s + Starting SCF solution at 187.5s @@ -170364,63 +171244,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9525623150 1.40D-01 8.03D-02 90.3 - 2 -75.9540634384 7.96D-03 3.92D-03 90.3 - 3 -75.9540703976 2.37D-05 1.25D-05 90.4 - 4 -75.9540703977 7.24D-08 3.53D-08 90.4 + 1 -75.9525623151 1.40D-01 8.03D-02 183.9 + 2 -75.9540634384 7.96D-03 3.92D-03 184.0 + 3 -75.9540703977 2.37D-05 1.25D-05 184.1 + 4 -75.9540703977 7.24D-08 3.53D-08 184.2 Final RHF results ------------------ - Total SCF energy = -75.954070397666 - One-electron energy = -124.706235045060 - Two-electron energy = 38.520123015893 - Nuclear repulsion energy = 10.232041631501 + Total SCF energy = -75.954070397736 + One-electron energy = -124.706235042761 + Two-electron energy = 38.520123014898 + Nuclear repulsion energy = 10.232041630128 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5546 - 2 -1.4341 - 3 -0.6747 - 4 -0.6550 - 5 -0.5146 - 6 0.2092 - 7 0.3295 - 8 0.9958 - 9 1.1154 - 10 1.1614 - 11 1.3246 - 12 1.4057 - 13 1.4711 - 14 1.9868 - 15 2.0124 + 1 -20.5546 + 2 -1.4341 + 3 -0.6747 + 4 -0.6550 + 5 -0.5146 + 6 0.2092 + 7 0.3295 + 8 0.9958 + 9 1.1154 + 10 1.1614 + 11 1.3246 + 12 1.4057 + 13 1.4711 + 14 1.9868 + 15 2.0124 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.434054D+00 - MO Center= 7.2D-09, 8.7D-14, -1.5D-01, r^2= 4.6D-01 + MO Center= 7.2D-09, 1.8D-14, -1.5D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.459319 1 O s 6 0.364264 1 O s - 1 -0.200531 1 O s 18 0.167565 3 H s - 16 0.167565 2 H s 5 -0.154428 1 O pz + 1 -0.200531 1 O s 16 0.167565 2 H s + 18 0.167565 3 H s 5 -0.154428 1 O pz Vector 3 Occ=2.000000D+00 E=-6.747089D-01 - MO Center= -1.5D-08, -1.8D-14, -8.8D-02, r^2= 6.9D-01 + MO Center= -1.5D-08, -1.5D-14, -8.8D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.546035 1 O px 7 0.324772 1 O px - 18 0.220845 3 H s 16 -0.220845 2 H s + 16 -0.220845 2 H s 18 0.220845 3 H s Vector 4 Occ=2.000000D+00 E=-6.549668D-01 - MO Center= 1.5D-09, 4.6D-14, 2.2D-01, r^2= 6.4D-01 + MO Center= 1.5D-09, -9.3D-16, 2.2D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.521720 1 O pz 6 0.428347 1 O s @@ -170428,13 +171308,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.165974 2 H s 18 -0.165974 3 H s Vector 5 Occ=2.000000D+00 E=-5.146307D-01 - MO Center= 1.7D-09, -2.0D-13, 1.0D-01, r^2= 6.0D-01 + MO Center= 1.7D-09, 5.9D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641159 1 O py 8 0.509077 1 O py Vector 6 Occ=0.000000D+00 E= 2.091633D-01 - MO Center= -3.1D-08, -7.4D-14, -9.0D-01, r^2= 2.1D+00 + MO Center= -3.1D-08, -8.6D-14, -9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.489143 1 O s 17 -1.048203 2 H s @@ -170442,14 +171322,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.220017 1 O pz Vector 7 Occ=0.000000D+00 E= 3.295437D-01 - MO Center= 3.2D-08, 2.3D-15, -7.4D-01, r^2= 2.5D+00 + MO Center= 3.2D-08, -2.0D-16, -7.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.838354 3 H s 17 -1.838354 2 H s + 17 -1.838354 2 H s 19 1.838354 3 H s 7 -0.799483 1 O px 3 -0.306928 1 O px Vector 8 Occ=0.000000D+00 E= 9.957704D-01 - MO Center= -5.2D-08, 5.4D-15, -7.3D-02, r^2= 1.3D+00 + MO Center= -5.2D-08, 1.8D-15, -7.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.817466 2 H s 18 -0.817466 3 H s @@ -170457,7 +171337,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.406014 3 H s 12 0.282037 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.115437D+00 - MO Center= -2.4D-09, 2.4D-13, 6.5D-01, r^2= 1.1D+00 + MO Center= -2.4D-09, 3.1D-14, 6.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.689249 1 O s 2 -0.930531 1 O s @@ -170467,49 +171347,49 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.245390 3 H s 17 -0.211572 2 H s Vector 10 Occ=0.000000D+00 E= 1.161391D+00 - MO Center= 1.1D-09, -1.6D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.1D-09, -3.4D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036943 1 O py 4 -0.961604 1 O py Vector 11 Occ=0.000000D+00 E= 1.324566D+00 - MO Center= -8.1D-08, 8.6D-14, -4.6D-01, r^2= 9.6D-01 + MO Center= -8.1D-08, 1.0D-14, -4.6D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.510296 1 O s 2 -0.833533 1 O s 5 0.768118 1 O pz 17 -0.685673 2 H s - 19 -0.685672 3 H s 18 0.616035 3 H s - 16 0.616035 2 H s 9 -0.433384 1 O pz + 19 -0.685672 3 H s 16 0.616035 2 H s + 18 0.616035 3 H s 9 -0.433384 1 O pz 13 -0.384716 1 O dyy 10 -0.195889 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.405726D+00 - MO Center= 1.3D-07, 1.1D-15, -5.6D-02, r^2= 1.3D+00 + MO Center= 1.3D-07, 7.0D-16, -5.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.391055 1 O px 19 -1.225025 3 H s - 17 1.225025 2 H s 3 -1.023824 1 O px - 18 0.263432 3 H s 16 -0.263432 2 H s + 7 1.391055 1 O px 17 1.225025 2 H s + 19 -1.225025 3 H s 3 -1.023824 1 O px + 16 -0.263432 2 H s 18 0.263432 3 H s 12 -0.188508 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.471127D+00 - MO Center= -1.1D-08, -3.5D-14, -1.4D-01, r^2= 1.3D+00 + MO Center= -1.1D-08, 2.5D-14, -1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.405347 1 O s 9 -1.459112 1 O pz - 2 -1.156486 1 O s 19 -0.665559 3 H s - 17 -0.665558 2 H s 18 -0.644077 3 H s - 16 -0.644076 2 H s 15 -0.613518 1 O dzz + 2 -1.156486 1 O s 17 -0.665558 2 H s + 19 -0.665559 3 H s 16 -0.644076 2 H s + 18 -0.644077 3 H s 15 -0.613518 1 O dzz 10 -0.375265 1 O dxx 5 0.247871 1 O pz Vector 14 Occ=0.000000D+00 E= 1.986761D+00 - MO Center= 1.3D-09, -1.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.3D-09, -1.0D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.004404 1 O dxx 15 -0.609135 1 O dzz 13 -0.348697 1 O dyy 6 -0.182408 1 O s Vector 15 Occ=0.000000D+00 E= 2.012388D+00 - MO Center= 1.1D-10, 4.4D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.1D-10, -1.8D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729805 1 O dyz @@ -170517,13 +171397,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.099853050295 0.000000000000 -0.000000083113 - 0.000000000000 5.064688307665 0.000000000000 - -0.000000083113 0.000000000000 1.964835257370 + 3.099853051001 0.000000000000 -0.000000083115 + 0.000000000000 5.064688309022 0.000000000000 + -0.000000083115 0.000000000000 1.964835258021 Mulliken analysis of the total density -------------------------------------- @@ -170539,14 +171419,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.023259 0.000000 -0.204670 2 2 0 0 -4.100316 0.000000 1.949580 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.245208 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -170562,21 +171442,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0232590159 A.U. DMX -0.0000000074 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0232590159 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0232590159 A.U. - Dipole moment 2.6008846483 Debye(s) + Dipole moment 2.6008846484 Debye(s) DMX -0.0000000188 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6008846483 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6008846484 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6008846483 DEBYE(S) + Total dipole 2.6008846484 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -170594,8 +171474,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -170609,7 +171489,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 96.5s + Forming initial guess at 187.8s Loading old vectors from job with title : @@ -170617,7 +171497,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 96.5s + Starting SCF solution at 187.8s @@ -170632,63 +171512,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9595923932 1.28D-01 6.81D-02 90.5 - 2 -75.9608107911 6.28D-03 2.99D-03 90.5 - 3 -75.9608149072 1.29D-05 5.87D-06 90.5 - 4 -75.9608149072 3.44D-08 1.92D-08 90.6 + 1 -75.9595923932 1.28D-01 6.81D-02 184.2 + 2 -75.9608107911 6.28D-03 2.99D-03 184.3 + 3 -75.9608149073 1.29D-05 5.87D-06 184.4 + 4 -75.9608149073 3.44D-08 1.92D-08 184.5 Final RHF results ------------------ - Total SCF energy = -75.960814907233 - One-electron energy = -125.000595547681 - Two-electron energy = 38.657123629324 - Nuclear repulsion energy = 10.382657011124 + Total SCF energy = -75.960814907294 + One-electron energy = -125.000595545625 + Two-electron energy = 38.657123628431 + Nuclear repulsion energy = 10.382657009900 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5490 - 2 -1.4347 - 3 -0.7026 - 4 -0.6428 - 5 -0.5142 - 6 0.2164 - 7 0.3326 - 8 1.0007 - 9 1.1186 - 10 1.1624 - 11 1.3643 - 12 1.4189 - 13 1.4987 - 14 1.9631 - 15 2.0175 + 1 -20.5490 + 2 -1.4347 + 3 -0.7026 + 4 -0.6428 + 5 -0.5142 + 6 0.2164 + 7 0.3326 + 8 1.0007 + 9 1.1186 + 10 1.1624 + 11 1.3643 + 12 1.4189 + 13 1.4987 + 14 1.9631 + 15 2.0175 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.434658D+00 - MO Center= 8.1D-09, 8.9D-14, -1.4D-01, r^2= 4.6D-01 + MO Center= 8.1D-09, 1.8D-14, -1.4D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.463364 1 O s 6 0.360722 1 O s - 1 -0.202103 1 O s 18 0.167736 3 H s - 16 0.167736 2 H s 5 -0.152419 1 O pz + 1 -0.202103 1 O s 16 0.167736 2 H s + 18 0.167736 3 H s 5 -0.152419 1 O pz Vector 3 Occ=2.000000D+00 E=-7.025872D-01 - MO Center= -1.4D-08, -1.8D-14, -9.1D-02, r^2= 6.8D-01 + MO Center= -1.4D-08, -1.5D-14, -9.1D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.542030 1 O px 7 0.312069 1 O px - 18 0.228226 3 H s 16 -0.228226 2 H s + 16 -0.228226 2 H s 18 0.228226 3 H s Vector 4 Occ=2.000000D+00 E=-6.427744D-01 - MO Center= -2.5D-10, 3.9D-14, 2.3D-01, r^2= 6.2D-01 + MO Center= -2.5D-10, -5.4D-15, 2.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.535117 1 O pz 6 0.410918 1 O s @@ -170696,13 +171576,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.156610 2 H s 18 -0.156610 3 H s Vector 5 Occ=2.000000D+00 E=-5.141608D-01 - MO Center= 1.7D-09, -2.0D-13, 9.6D-02, r^2= 6.0D-01 + MO Center= 1.7D-09, 6.3D-14, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640654 1 O py 8 0.509675 1 O py Vector 6 Occ=0.000000D+00 E= 2.164306D-01 - MO Center= -3.0D-08, -7.2D-14, -8.6D-01, r^2= 2.2D+00 + MO Center= -3.0D-08, -8.6D-14, -8.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.556126 1 O s 17 -1.080962 2 H s @@ -170710,14 +171590,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.204404 1 O pz Vector 7 Occ=0.000000D+00 E= 3.326244D-01 - MO Center= 3.2D-08, 2.2D-15, -7.2D-01, r^2= 2.5D+00 + MO Center= 3.2D-08, -1.8D-16, -7.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.803942 3 H s 17 -1.803942 2 H s + 17 -1.803942 2 H s 19 1.803942 3 H s 7 -0.823593 1 O px 3 -0.303159 1 O px Vector 8 Occ=0.000000D+00 E= 1.000743D+00 - MO Center= -4.9D-08, 6.6D-15, -4.7D-03, r^2= 1.3D+00 + MO Center= -4.9D-08, 2.1D-15, -4.7D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.879181 1 O px 16 0.812495 2 H s @@ -170725,7 +171605,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.285812 3 H s 12 0.266556 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.118580D+00 - MO Center= 1.7D-09, 2.0D-13, 6.4D-01, r^2= 1.1D+00 + MO Center= 1.7D-09, 2.3D-14, 6.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.548485 1 O s 9 0.885899 1 O pz @@ -170735,13 +171615,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.241915 3 H s 17 -0.181751 2 H s Vector 10 Occ=0.000000D+00 E= 1.162446D+00 - MO Center= 1.1D-09, -1.3D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 1.1D-09, -3.1D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036739 1 O py 4 -0.961920 1 O py Vector 11 Occ=0.000000D+00 E= 1.364260D+00 - MO Center= -1.8D-07, 4.1D-14, -4.8D-01, r^2= 1.1D+00 + MO Center= -1.8D-07, 1.1D-14, -4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.100113 1 O s 2 -1.058189 1 O s @@ -170751,33 +171631,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.440976 1 O dyy 10 -0.228023 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.418876D+00 - MO Center= 2.2D-07, 1.5D-15, -6.8D-02, r^2= 1.3D+00 + MO Center= 2.2D-07, 8.0D-16, -6.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.403529 1 O px 19 -1.209685 3 H s - 17 1.209685 2 H s 3 -1.031233 1 O px - 18 0.263430 3 H s 16 -0.263430 2 H s + 7 1.403529 1 O px 17 1.209685 2 H s + 19 -1.209685 3 H s 3 -1.031233 1 O px + 16 -0.263430 2 H s 18 0.263430 3 H s 12 -0.218015 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.498745D+00 - MO Center= -1.7D-08, 1.9D-14, -1.5D-01, r^2= 1.2D+00 + MO Center= -1.7D-08, 2.4D-14, -1.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.291313 1 O s 9 -1.339333 1 O pz - 2 -1.054298 1 O s 18 -0.727546 3 H s - 16 -0.727546 2 H s 17 -0.609687 2 H s + 2 -1.054298 1 O s 16 -0.727546 2 H s + 18 -0.727546 3 H s 17 -0.609687 2 H s 19 -0.609687 3 H s 15 -0.560360 1 O dzz 10 -0.438226 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.963068D+00 - MO Center= 1.3D-09, -9.7D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.3D-09, -4.3D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.954882 1 O dxx 15 -0.744946 1 O dzz 13 -0.185624 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.017515D+00 - MO Center= -1.1D-09, 4.3D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.1D-09, 6.8D-16, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729928 1 O dyz @@ -170785,13 +171665,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.721586023290 0.000000000000 -0.000000078044 - 0.000000000000 4.917963887741 0.000000000000 - -0.000000078044 0.000000000000 2.196377864451 + 2.721586023976 0.000000000000 -0.000000078047 + 0.000000000000 4.917963888899 0.000000000000 + -0.000000078047 0.000000000000 2.196377864923 Mulliken analysis of the total density -------------------------------------- @@ -170807,14 +171687,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.979456 0.000000 -0.131646 2 2 0 0 -3.900405 0.000000 2.179325 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.217492 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -170830,21 +171710,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9794561684 A.U. DMX -0.0000000078 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9794561684 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9794561684 A.U. - Dipole moment 2.4895480738 Debye(s) + Dipole moment 2.4895480740 Debye(s) DMX -0.0000000199 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4895480738 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.4895480740 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4895480738 DEBYE(S) + Total dipole 2.4895480740 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -170862,8 +171742,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -170877,7 +171757,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 96.6s + Forming initial guess at 188.1s Loading old vectors from job with title : @@ -170885,7 +171765,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 96.6s + Starting SCF solution at 188.1s @@ -170900,76 +171780,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9639127661 1.17D-01 5.53D-02 90.6 - 2 -75.9649080258 5.35D-03 2.42D-03 90.6 - 3 -75.9649108301 1.54D-05 7.34D-06 90.7 - 4 -75.9649108301 4.26D-08 2.19D-08 90.7 + 1 -75.9639127661 1.17D-01 5.53D-02 184.5 + 2 -75.9649080259 5.35D-03 2.42D-03 184.6 + 3 -75.9649108302 1.54D-05 7.34D-06 184.6 + 4 -75.9649108302 4.26D-08 2.19D-08 184.7 Final RHF results ------------------ - Total SCF energy = -75.964910830124 - One-electron energy = -125.241652262370 - Two-electron energy = 38.770690559020 - Nuclear repulsion energy = 10.506050873226 + Total SCF energy = -75.964910830174 + One-electron energy = -125.241652260639 + Two-electron energy = 38.770690558265 + Nuclear repulsion energy = 10.506050872200 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5438 - 2 -1.4333 - 3 -0.7299 - 4 -0.6297 - 5 -0.5134 - 6 0.2229 - 7 0.3344 - 8 1.0141 - 9 1.1217 - 10 1.1635 - 11 1.3900 - 12 1.4313 - 13 1.5028 - 14 1.9514 - 15 2.0241 + 1 -20.5438 + 2 -1.4333 + 3 -0.7299 + 4 -0.6297 + 5 -0.5134 + 6 0.2229 + 7 0.3344 + 8 1.0141 + 9 1.1217 + 10 1.1635 + 11 1.3900 + 12 1.4313 + 13 1.5028 + 14 1.9514 + 15 2.0241 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.433338D+00 - MO Center= 8.9D-09, 9.1D-14, -1.2D-01, r^2= 4.6D-01 + MO Center= 8.9D-09, 1.8D-14, -1.2D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467093 1 O s 6 0.359488 1 O s - 1 -0.203737 1 O s 18 0.167528 3 H s - 16 0.167528 2 H s + 1 -0.203737 1 O s 16 0.167528 2 H s + 18 0.167528 3 H s Vector 3 Occ=2.000000D+00 E=-7.298836D-01 - MO Center= -1.4D-08, -1.8D-14, -9.2D-02, r^2= 6.7D-01 + MO Center= -1.4D-08, -1.4D-14, -9.2D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.538961 1 O px 7 0.300009 1 O px - 18 0.234469 3 H s 16 -0.234469 2 H s + 16 -0.234469 2 H s 18 0.234469 3 H s Vector 4 Occ=2.000000D+00 E=-6.296951D-01 - MO Center= -6.2D-10, 3.2D-14, 2.4D-01, r^2= 6.1D-01 + MO Center= -6.2D-10, -9.8D-15, 2.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.547041 1 O pz 6 0.393230 1 O s 9 0.360668 1 O pz 2 0.200341 1 O s Vector 5 Occ=2.000000D+00 E=-5.133719D-01 - MO Center= 1.7D-09, -2.0D-13, 9.2D-02, r^2= 6.0D-01 + MO Center= 1.7D-09, 6.7D-14, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640196 1 O py 8 0.510250 1 O py Vector 6 Occ=0.000000D+00 E= 2.228865D-01 - MO Center= -3.1D-08, -7.0D-14, -8.1D-01, r^2= 2.3D+00 + MO Center= -3.1D-08, -8.6D-14, -8.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.615364 1 O s 17 -1.110080 2 H s @@ -170977,14 +171857,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.190643 1 O pz Vector 7 Occ=0.000000D+00 E= 3.344097D-01 - MO Center= 3.2D-08, 2.0D-15, -7.0D-01, r^2= 2.6D+00 + MO Center= 3.2D-08, -1.6D-16, -7.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.773087 3 H s 17 -1.773087 2 H s + 17 -1.773087 2 H s 19 1.773087 3 H s 7 -0.845421 1 O px 3 -0.298318 1 O px Vector 8 Occ=0.000000D+00 E= 1.014137D+00 - MO Center= -4.7D-08, 7.9D-15, 6.1D-02, r^2= 1.3D+00 + MO Center= -4.7D-08, 2.4D-15, 6.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.994562 1 O px 16 0.810558 2 H s @@ -170992,7 +171872,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.165823 2 H s 19 0.165823 3 H s Vector 9 Occ=0.000000D+00 E= 1.121716D+00 - MO Center= 4.6D-09, 1.5D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 4.6D-09, 1.0D-14, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.411195 1 O s 9 0.930418 1 O pz @@ -171002,48 +171882,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.248380 3 H s 17 -0.160183 2 H s Vector 10 Occ=0.000000D+00 E= 1.163497D+00 - MO Center= 9.7D-10, -6.5D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 9.7D-10, -1.8D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036544 1 O py 4 -0.962212 1 O py Vector 11 Occ=0.000000D+00 E= 1.390035D+00 - MO Center= -2.8D-07, 2.2D-14, -4.7D-01, r^2= 1.1D+00 + MO Center= -2.8D-07, 9.1D-15, -4.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.348521 1 O s 2 -1.158741 1 O s 17 -0.847071 2 H s 19 -0.847070 3 H s 5 0.726790 1 O pz 9 -0.628732 1 O pz 16 0.517177 2 H s 18 0.517177 3 H s - 13 -0.469353 1 O dyy 15 -0.217930 1 O dzz + 13 -0.469353 1 O dyy 10 -0.217289 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.431327D+00 - MO Center= 3.2D-07, 1.7D-15, -7.9D-02, r^2= 1.3D+00 + MO Center= 3.2D-07, 7.0D-16, -7.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.413332 1 O px 19 -1.195212 3 H s - 17 1.195212 2 H s 3 -1.037715 1 O px - 18 0.264923 3 H s 16 -0.264922 2 H s + 7 1.413332 1 O px 17 1.195212 2 H s + 19 -1.195212 3 H s 3 -1.037715 1 O px + 16 -0.264922 2 H s 18 0.264923 3 H s 12 -0.248086 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.502765D+00 - MO Center= -2.1D-08, 2.5D-14, -1.9D-01, r^2= 1.2D+00 + MO Center= -2.1D-08, 1.9D-14, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.305395 1 O s 9 -1.239978 1 O pz - 2 -1.032039 1 O s 18 -0.749628 3 H s - 16 -0.749628 2 H s 17 -0.607115 2 H s + 2 -1.032039 1 O s 16 -0.749628 2 H s + 18 -0.749628 3 H s 17 -0.607115 2 H s 19 -0.607115 3 H s 10 -0.537363 1 O dxx 15 -0.466547 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.951431D+00 - MO Center= 1.2D-09, -5.6D-16, 1.5D-01, r^2= 6.1D-01 + MO Center= 1.2D-09, 3.7D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.870058 1 O dzz 10 -0.859695 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.024087D+00 - MO Center= -9.7D-08, 4.4D-14, 1.5D-01, r^2= 6.1D-01 + MO Center= -9.7D-08, 2.1D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730081 1 O dyz @@ -171051,13 +171931,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.367924131731 0.000000000000 -0.000000073112 - 0.000000000000 4.808738329049 0.000000000000 - -0.000000073112 0.000000000000 2.440814197318 + 2.367924132394 0.000000000000 -0.000000073114 + 0.000000000000 4.808738329982 0.000000000000 + -0.000000073114 0.000000000000 2.440814197589 Mulliken analysis of the total density -------------------------------------- @@ -171073,14 +171953,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.933419 0.000000 -0.058622 2 2 0 0 -3.702171 0.000000 2.421863 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.193602 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -171096,21 +171976,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9334185836 A.U. DMX -0.0000000083 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9334185836 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9334185836 A.U. - Dipole moment 2.3725313208 Debye(s) + Dipole moment 2.3725313210 Debye(s) DMX -0.0000000212 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3725313208 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3725313210 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3725313208 DEBYE(S) + Total dipole 2.3725313210 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -171128,8 +172008,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -171143,7 +172023,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 96.8s + Forming initial guess at 188.3s Loading old vectors from job with title : @@ -171151,7 +172031,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 96.8s + Starting SCF solution at 188.3s @@ -171166,76 +172046,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9660518841 1.09D-01 4.62D-02 90.7 - 2 -75.9668862670 5.15D-03 2.62D-03 90.8 - 3 -75.9668886597 1.40D-05 7.37D-06 90.8 - 4 -75.9668886597 3.70D-08 1.88D-08 90.8 + 1 -75.9660518841 1.09D-01 4.62D-02 184.8 + 2 -75.9668862670 5.15D-03 2.62D-03 184.8 + 3 -75.9668886597 1.40D-05 7.37D-06 184.9 + 4 -75.9668886597 3.70D-08 1.88D-08 185.0 Final RHF results ------------------ - Total SCF energy = -75.966888659690 - One-electron energy = -125.422032291125 - Two-electron energy = 38.858024467193 - Nuclear repulsion energy = 10.597119164241 + Total SCF energy = -75.966888659730 + One-electron energy = -125.422032289806 + Two-electron energy = 38.858024466612 + Nuclear repulsion energy = 10.597119163463 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5392 - 2 -1.4301 - 3 -0.7556 - 4 -0.6158 - 5 -0.5122 - 6 0.2284 - 7 0.3349 - 8 1.0359 - 9 1.1250 - 10 1.1646 - 11 1.4029 - 12 1.4427 - 13 1.4785 - 14 1.9577 - 15 2.0141 + 1 -20.5392 + 2 -1.4301 + 3 -0.7556 + 4 -0.6158 + 5 -0.5122 + 6 0.2284 + 7 0.3349 + 8 1.0359 + 9 1.1250 + 10 1.1646 + 11 1.4029 + 12 1.4427 + 13 1.4785 + 14 1.9577 + 15 2.0141 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.430135D+00 - MO Center= 9.7D-09, 9.5D-14, -1.1D-01, r^2= 4.6D-01 + MO Center= 9.7D-09, 1.8D-14, -1.1D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470335 1 O s 6 0.361066 1 O s - 1 -0.205382 1 O s 18 0.166633 3 H s - 16 0.166633 2 H s + 1 -0.205382 1 O s 16 0.166633 2 H s + 18 0.166633 3 H s Vector 3 Occ=2.000000D+00 E=-7.556230D-01 - MO Center= -1.4D-08, -1.7D-14, -8.9D-02, r^2= 6.6D-01 + MO Center= -1.4D-08, -1.4D-14, -8.9D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.536533 1 O px 7 0.288531 1 O px - 18 0.239908 3 H s 16 -0.239908 2 H s + 16 -0.239908 2 H s 18 0.239908 3 H s Vector 4 Occ=2.000000D+00 E=-6.157551D-01 - MO Center= -8.0D-10, 2.4D-14, 2.4D-01, r^2= 6.1D-01 + MO Center= -8.0D-10, -1.4D-14, 2.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.557742 1 O pz 9 0.375930 1 O pz - 6 0.375049 1 O s 2 0.188770 1 O s + 5 0.557742 1 O pz 6 0.375049 1 O s + 9 0.375930 1 O pz 2 0.188770 1 O s Vector 5 Occ=2.000000D+00 E=-5.122376D-01 - MO Center= 1.6D-09, -2.0D-13, 8.8D-02, r^2= 6.0D-01 + MO Center= 1.6D-09, 7.1D-14, 8.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639734 1 O py 8 0.510852 1 O py Vector 6 Occ=0.000000D+00 E= 2.284482D-01 - MO Center= -3.2D-08, -6.9D-14, -7.5D-01, r^2= 2.4D+00 + MO Center= -3.2D-08, -8.5D-14, -7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.665526 1 O s 17 -1.134912 2 H s @@ -171243,21 +172123,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.178526 1 O pz Vector 7 Occ=0.000000D+00 E= 3.349248D-01 - MO Center= 3.2D-08, 1.7D-15, -6.7D-01, r^2= 2.7D+00 + MO Center= 3.2D-08, -1.7D-16, -6.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.744379 3 H s 17 -1.744379 2 H s + 17 -1.744379 2 H s 19 1.744379 3 H s 7 -0.865673 1 O px 3 -0.292969 1 O px Vector 8 Occ=0.000000D+00 E= 1.035906D+00 - MO Center= -4.7D-08, 9.4D-15, 1.2D-01, r^2= 1.2D+00 + MO Center= -4.7D-08, 2.9D-15, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.115193 1 O px 16 0.810483 2 H s 18 -0.810483 3 H s 12 0.259820 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.125037D+00 - MO Center= 7.3D-09, 9.0D-14, 5.8D-01, r^2= 1.1D+00 + MO Center= 7.3D-09, -3.7D-15, 5.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.272232 1 O s 9 0.969578 1 O pz @@ -171267,13 +172147,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.262487 3 H s Vector 10 Occ=0.000000D+00 E= 1.164559D+00 - MO Center= 8.9D-10, 1.7D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 8.9D-10, 8.8D-16, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036330 1 O py 4 -0.962516 1 O py Vector 11 Occ=0.000000D+00 E= 1.402906D+00 - MO Center= -3.2D-07, 6.7D-14, -4.2D-01, r^2= 1.1D+00 + MO Center= -3.2D-07, 9.1D-15, -4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.985494 1 O s 2 -1.057072 1 O s @@ -171283,33 +172163,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.459994 1 O pz 15 -0.223451 1 O dzz Vector 12 Occ=0.000000D+00 E= 1.442664D+00 - MO Center= 3.9D-07, 2.1D-15, -8.8D-02, r^2= 1.3D+00 + MO Center= 3.9D-07, 7.3D-16, -8.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.419915 1 O px 19 -1.180502 3 H s - 17 1.180502 2 H s 3 -1.043310 1 O px - 12 -0.276314 1 O dxz 18 0.268015 3 H s - 16 -0.268015 2 H s + 7 1.419915 1 O px 17 1.180502 2 H s + 19 -1.180502 3 H s 3 -1.043310 1 O px + 12 -0.276314 1 O dxz 16 -0.268015 2 H s + 18 0.268015 3 H s Vector 13 Occ=0.000000D+00 E= 1.478492D+00 - MO Center= -4.7D-08, -5.6D-14, -2.6D-01, r^2= 1.2D+00 + MO Center= -4.7D-08, 9.2D-15, -2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 3.666821 1 O s 9 -1.204993 1 O pz - 2 -1.201851 1 O s 17 -0.731751 2 H s - 19 -0.731750 3 H s 18 -0.662611 3 H s - 16 -0.662611 2 H s 10 -0.638811 1 O dxx + 6 3.666821 1 O s 2 -1.201851 1 O s + 9 -1.204993 1 O pz 17 -0.731751 2 H s + 19 -0.731750 3 H s 16 -0.662611 2 H s + 18 -0.662611 3 H s 10 -0.638811 1 O dxx 15 -0.401947 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.957666D+00 - MO Center= 8.8D-10, 1.7D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 8.8D-10, 1.1D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.956052 1 O dzz 10 -0.734695 1 O dxx 6 -0.202957 1 O s 13 -0.180029 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.014131D+00 - MO Center= -1.2D-09, 7.5D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.2D-09, 1.0D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -171317,13 +172197,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.038867375617 0.000000000000 -0.000000068316 - 0.000000000000 4.737011631590 0.000000000000 - -0.000000068316 0.000000000000 2.698144255973 + 2.038867376253 0.000000000000 -0.000000068319 + 0.000000000000 4.737011632271 0.000000000000 + -0.000000068319 0.000000000000 2.698144256018 Mulliken analysis of the total density -------------------------------------- @@ -171341,12 +172221,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.885754 0.000000 0.014402 2 2 0 0 -3.507257 0.000000 2.677195 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.174746 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -171362,21 +172242,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8857535996 A.U. + Dipole moment 0.8857535997 A.U. DMX -0.0000000089 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8857535996 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8857535997 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8857535996 A.U. + Total dipole 0.8857535997 A.U. - Dipole moment 2.2513781004 Debye(s) + Dipole moment 2.2513781006 Debye(s) DMX -0.0000000226 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2513781004 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2513781006 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2513781004 DEBYE(S) + Total dipole 2.2513781006 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -171394,8 +172274,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -171409,7 +172289,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 96.9s + Forming initial guess at 188.6s Loading old vectors from job with title : @@ -171417,7 +172297,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 96.9s + Starting SCF solution at 188.6s @@ -171432,76 +172312,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9666383648 1.05D-01 4.41D-02 90.9 - 2 -75.9673736833 5.22D-03 2.52D-03 90.9 - 3 -75.9673759762 1.19D-05 6.06D-06 90.9 - 4 -75.9673759762 2.59D-08 1.33D-08 91.0 + 1 -75.9666383648 1.05D-01 4.41D-02 185.0 + 2 -75.9673736833 5.22D-03 2.52D-03 185.1 + 3 -75.9673759762 1.19D-05 6.06D-06 185.2 + 4 -75.9673759763 2.59D-08 1.33D-08 185.3 Final RHF results ------------------ - Total SCF energy = -75.967375976227 - One-electron energy = -125.536174693274 - Two-electron energy = 38.917122984194 - Nuclear repulsion energy = 10.651675732853 + Total SCF energy = -75.967375976254 + One-electron energy = -125.536174692444 + Two-electron energy = 38.917122983821 + Nuclear repulsion energy = 10.651675732369 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5352 - 2 -1.4251 - 3 -0.7789 - 4 -0.6011 - 5 -0.5107 - 6 0.2330 - 7 0.3343 - 8 1.0661 - 9 1.1284 - 10 1.1657 - 11 1.3859 - 12 1.4521 - 13 1.4525 - 14 1.9775 - 15 2.0042 + 1 -20.5352 + 2 -1.4251 + 3 -0.7789 + 4 -0.6011 + 5 -0.5107 + 6 0.2330 + 7 0.3343 + 8 1.0661 + 9 1.1284 + 10 1.1657 + 11 1.3859 + 12 1.4521 + 13 1.4525 + 14 1.9775 + 15 2.0042 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.425120D+00 - MO Center= 1.0D-08, 9.9D-14, -1.0D-01, r^2= 4.6D-01 + MO Center= 1.0D-08, 1.8D-14, -1.0D-01, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473018 1 O s 6 0.365509 1 O s - 1 -0.206978 1 O s 18 0.164868 3 H s - 16 0.164868 2 H s + 1 -0.206978 1 O s 16 0.164868 2 H s + 18 0.164868 3 H s Vector 3 Occ=2.000000D+00 E=-7.788541D-01 - MO Center= -1.4D-08, -1.7D-14, -8.5D-02, r^2= 6.5D-01 + MO Center= -1.4D-08, -1.4D-14, -8.5D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.534467 1 O px 7 0.277641 1 O px - 18 0.244787 3 H s 16 -0.244787 2 H s + 16 -0.244787 2 H s 18 0.244787 3 H s Vector 4 Occ=2.000000D+00 E=-6.010761D-01 - MO Center= -9.0D-10, 1.4D-14, 2.4D-01, r^2= 6.0D-01 + MO Center= -9.0D-10, -1.9D-14, 2.4D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.567418 1 O pz 9 0.391059 1 O pz 6 0.355993 1 O s 2 0.176546 1 O s Vector 5 Occ=2.000000D+00 E=-5.107280D-01 - MO Center= 1.6D-09, -2.0D-13, 8.4D-02, r^2= 6.0D-01 + MO Center= 1.6D-09, 7.4D-14, 8.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639220 1 O py 8 0.511526 1 O py Vector 6 Occ=0.000000D+00 E= 2.330386D-01 - MO Center= -3.3D-08, -6.9D-14, -6.9D-01, r^2= 2.6D+00 + MO Center= -3.3D-08, -8.5D-14, -6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.705595 1 O s 17 -1.154837 2 H s @@ -171509,21 +172389,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.167802 1 O pz Vector 7 Occ=0.000000D+00 E= 3.343130D-01 - MO Center= 3.4D-08, 1.6D-15, -6.4D-01, r^2= 2.8D+00 + MO Center= 3.4D-08, -1.4D-16, -6.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.716985 3 H s 17 -1.716985 2 H s + 17 -1.716985 2 H s 19 1.716985 3 H s 7 -0.884903 1 O px 3 -0.287585 1 O px Vector 8 Occ=0.000000D+00 E= 1.066092D+00 - MO Center= -5.1D-08, 1.1D-14, 1.8D-01, r^2= 1.2D+00 + MO Center= -5.1D-08, 3.2D-15, 1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.237158 1 O px 16 0.811046 2 H s 18 -0.811046 3 H s 12 0.273872 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.128382D+00 - MO Center= 1.1D-08, 2.4D-14, 5.3D-01, r^2= 1.1D+00 + MO Center= 1.1D-08, -1.8D-14, 5.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.120661 1 O s 9 1.005605 1 O pz @@ -171533,13 +172413,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.234733 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.165661D+00 - MO Center= 8.2D-10, 1.3D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 8.2D-10, 2.5D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036073 1 O py 4 -0.962863 1 O py Vector 11 Occ=0.000000D+00 E= 1.385927D+00 - MO Center= -1.4D-07, 1.7D-13, -2.8D-01, r^2= 8.3D-01 + MO Center= -1.4D-07, 1.1D-14, -2.8D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.838641 2 H s 18 0.838640 3 H s @@ -171548,33 +172428,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.340566 1 O dyy 10 0.228288 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.452070D+00 - MO Center= -4.6D-06, -2.1D-13, -3.9D-01, r^2= 1.5D+00 + MO Center= -4.6D-06, -3.6D-15, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.254157 1 O s 2 -1.594078 1 O s 9 -1.167480 1 O pz 17 -1.028054 2 H s 19 -1.028041 3 H s 10 -0.640132 1 O dxx 15 -0.432248 1 O dzz 5 0.388389 1 O pz - 13 -0.331048 1 O dyy 18 -0.282495 3 H s + 13 -0.331048 1 O dyy 16 -0.282492 2 H s Vector 13 Occ=0.000000D+00 E= 1.452493D+00 - MO Center= 4.8D-06, 2.3D-15, -9.4D-02, r^2= 1.3D+00 + MO Center= 4.8D-06, 1.0D-15, -9.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.422502 1 O px 19 -1.164775 3 H s - 17 1.164764 2 H s 3 -1.048133 1 O px + 7 1.422502 1 O px 17 1.164764 2 H s + 19 -1.164775 3 H s 3 -1.048133 1 O px 12 -0.300213 1 O dxz 16 -0.273156 2 H s 18 0.273153 3 H s Vector 14 Occ=0.000000D+00 E= 1.977512D+00 - MO Center= 6.7D-10, 3.3D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= 6.7D-10, 1.3D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998545 1 O dzz 10 -0.609064 1 O dxx 13 -0.336378 1 O dyy 6 -0.278000 1 O s Vector 15 Occ=0.000000D+00 E= 2.004166D+00 - MO Center= -4.1D-11, 5.9D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -4.1D-11, 9.5D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -171586,9 +172466,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.734415754948 0.000000000000 -0.000000063657 - 0.000000000000 4.702783795363 0.000000000000 - -0.000000063657 0.000000000000 2.968368040415 + 1.734415755554 0.000000000000 -0.000000063659 + 0.000000000000 4.702783795765 0.000000000000 + -0.000000063659 0.000000000000 2.968368040211 Mulliken analysis of the total density -------------------------------------- @@ -171606,12 +172486,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.836570 0.000000 0.087426 2 2 0 0 -3.316153 0.000000 2.945321 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.161784 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -171629,19 +172509,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8365699201 A.U. + Dipole moment 0.8365699202 A.U. DMX -0.0000000095 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8365699201 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8365699202 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8365699201 A.U. + Total dipole 0.8365699202 A.U. - Dipole moment 2.1263647118 Debye(s) + Dipole moment 2.1263647120 Debye(s) DMX -0.0000000241 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1263647118 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1263647120 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1263647118 DEBYE(S) + Total dipole 2.1263647120 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -171659,8 +172539,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -171674,7 +172554,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 97.1s + Forming initial guess at 188.9s Loading old vectors from job with title : @@ -171682,7 +172562,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 97.1s + Starting SCF solution at 188.9s @@ -171697,76 +172577,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9663069044 1.06D-01 4.81D-02 91.0 - 2 -75.9670000239 4.79D-03 2.14D-03 91.0 - 3 -75.9670017665 9.95D-06 4.55D-06 91.1 - 4 -75.9670017665 2.29D-08 1.04D-08 91.1 + 1 -75.9663069044 1.06D-01 4.81D-02 185.3 + 2 -75.9670000239 4.79D-03 2.14D-03 185.4 + 3 -75.9670017665 9.95D-06 4.55D-06 185.5 + 4 -75.9670017665 2.29D-08 1.04D-08 185.6 Final RHF results ------------------ - Total SCF energy = -75.967001766523 - One-electron energy = -125.580740943215 - Two-electron energy = 38.946961650278 - Nuclear repulsion energy = 10.666777526414 + Total SCF energy = -75.967001766531 + One-electron energy = -125.580740942950 + Two-electron energy = 38.946961650162 + Nuclear repulsion energy = 10.666777526257 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5317 - 2 -1.4184 - 3 -0.7987 - 4 -0.5859 - 5 -0.5088 - 6 0.2366 - 7 0.3328 - 8 1.1047 - 9 1.1311 - 10 1.1668 - 11 1.3286 - 12 1.4482 - 13 1.4604 - 14 1.9950 - 15 2.0026 + 1 -20.5317 + 2 -1.4184 + 3 -0.7987 + 4 -0.5859 + 5 -0.5088 + 6 0.2366 + 7 0.3328 + 8 1.1047 + 9 1.1311 + 10 1.1668 + 11 1.3286 + 12 1.4482 + 13 1.4604 + 14 1.9950 + 15 2.0026 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.418391D+00 - MO Center= 1.1D-08, 1.0D-13, -8.6D-02, r^2= 4.7D-01 + MO Center= 1.1D-08, 1.8D-14, -8.6D-02, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475136 1 O s 6 0.372440 1 O s - 1 -0.208459 1 O s 18 0.162166 3 H s - 16 0.162166 2 H s + 1 -0.208459 1 O s 16 0.162166 2 H s + 18 0.162166 3 H s Vector 3 Occ=2.000000D+00 E=-7.987065D-01 - MO Center= -1.4D-08, -1.7D-14, -7.9D-02, r^2= 6.5D-01 + MO Center= -1.4D-08, -1.4D-14, -7.9D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.532524 1 O px 7 0.267502 1 O px - 18 0.249207 3 H s 16 -0.249207 2 H s + 16 -0.249207 2 H s 18 0.249207 3 H s Vector 4 Occ=2.000000D+00 E=-5.858574D-01 - MO Center= -9.4D-10, 4.0D-15, 2.3D-01, r^2= 6.0D-01 + MO Center= -9.4D-10, -2.4D-14, 2.3D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.576226 1 O pz 9 0.406328 1 O pz 6 0.335678 1 O s 2 0.163711 1 O s Vector 5 Occ=2.000000D+00 E=-5.088025D-01 - MO Center= 1.6D-09, -2.0D-13, 8.1D-02, r^2= 6.0D-01 + MO Center= 1.6D-09, 7.8D-14, 8.1D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638612 1 O py 8 0.512313 1 O py Vector 6 Occ=0.000000D+00 E= 2.365556D-01 - MO Center= -3.6D-08, -7.0D-14, -6.2D-01, r^2= 2.7D+00 + MO Center= -3.6D-08, -8.4D-14, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.734918 1 O s 17 -1.169300 2 H s @@ -171774,22 +172654,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.158170 1 O pz Vector 7 Occ=0.000000D+00 E= 3.327879D-01 - MO Center= 3.6D-08, 1.4D-15, -6.0D-01, r^2= 2.9D+00 + MO Center= 3.6D-08, -1.5D-16, -6.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.690366 3 H s 17 -1.690366 2 H s + 17 -1.690366 2 H s 19 1.690366 3 H s 7 -0.903346 1 O px 3 -0.282537 1 O px Vector 8 Occ=0.000000D+00 E= 1.104677D+00 - MO Center= -6.8D-08, 1.3D-14, 2.2D-01, r^2= 1.2D+00 + MO Center= -6.8D-08, 3.7D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.356298 1 O px 16 0.811339 2 H s 18 -0.811339 3 H s 12 0.302148 1 O dxz - 19 -0.165219 3 H s 17 0.165219 2 H s + 17 0.165219 2 H s 19 -0.165219 3 H s Vector 9 Occ=0.000000D+00 E= 1.131117D+00 - MO Center= 2.1D-08, -4.3D-14, 4.6D-01, r^2= 1.2D+00 + MO Center= 2.1D-08, -2.9D-14, 4.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.040790 1 O pz 6 0.933619 1 O s @@ -171799,47 +172679,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.192627 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.166849D+00 - MO Center= 7.5D-10, 2.9D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 7.5D-10, 5.3D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035752 1 O py 4 -0.963282 1 O py Vector 11 Occ=0.000000D+00 E= 1.328552D+00 - MO Center= -2.5D-08, 7.8D-14, -2.0D-01, r^2= 8.2D-01 + MO Center= -2.5D-08, -8.9D-16, -2.0D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.121223 1 O s 18 -0.852780 3 H s - 16 -0.852780 2 H s 5 -0.446306 1 O pz + 6 1.121223 1 O s 16 -0.852780 2 H s + 18 -0.852780 3 H s 5 -0.446306 1 O pz 10 -0.408954 1 O dxx 9 -0.280053 1 O pz 13 0.165209 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.448166D+00 - MO Center= -5.4D-07, -2.2D-13, -4.2D-01, r^2= 1.6D+00 + MO Center= -5.4D-07, -7.8D-15, -4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.172772 1 O s 2 -1.677685 1 O s 17 -1.106409 2 H s 19 -1.106407 3 H s 9 -0.995892 1 O pz 10 -0.549606 1 O dxx - 5 0.486873 1 O pz 15 -0.447698 1 O dzz - 13 -0.446867 1 O dyy + 5 0.486873 1 O pz 13 -0.446867 1 O dyy + 15 -0.447698 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.460445D+00 - MO Center= 6.0D-07, 2.6D-15, -9.8D-02, r^2= 1.3D+00 + MO Center= 6.0D-07, 1.0D-15, -9.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.420105 1 O px 19 -1.147401 3 H s - 17 1.147400 2 H s 3 -1.052338 1 O px - 12 -0.317569 1 O dxz 18 0.280914 3 H s - 16 -0.280914 2 H s + 7 1.420105 1 O px 17 1.147400 2 H s + 19 -1.147401 3 H s 3 -1.052338 1 O px + 12 -0.317569 1 O dxz 16 -0.280914 2 H s + 18 0.280914 3 H s Vector 14 Occ=0.000000D+00 E= 1.994988D+00 - MO Center= 3.1D-10, 4.7D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= 3.1D-10, 8.9D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.002623D+00 - MO Center= 5.9D-10, 4.5D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= 5.9D-10, 1.2D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010858 1 O dzz 10 -0.495573 1 O dxx @@ -171852,9 +172732,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.454569269725 0.000000000000 -0.000000059133 - 0.000000000000 4.706054820368 0.000000000000 - -0.000000059133 0.000000000000 3.251485550643 + 1.454569269840 0.000000000000 -0.000000059136 + 0.000000000000 4.706054820503 0.000000000000 + -0.000000059136 0.000000000000 3.251485550663 Mulliken analysis of the total density -------------------------------------- @@ -171872,12 +172752,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.785628 0.000000 0.160450 2 2 0 0 -3.128443 0.000000 3.226240 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.155340 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 @@ -171897,17 +172777,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7856275247 A.U. DMX -0.0000000100 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7856275247 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7856275247 A.U. - Dipole moment 1.9968810796 Debye(s) + Dipole moment 1.9968810797 Debye(s) DMX -0.0000000255 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9968810796 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9968810797 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9968810796 DEBYE(S) + Total dipole 1.9968810797 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -171925,8 +172805,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -171940,7 +172820,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 97.2s + Forming initial guess at 189.2s Loading old vectors from job with title : @@ -171948,7 +172828,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 97.2s + Starting SCF solution at 189.2s @@ -171963,121 +172843,121 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9655980376 1.09D-01 4.64D-02 91.2 - 2 -75.9662960532 2.48D-03 9.51D-04 91.2 - 3 -75.9662966101 1.04D-06 4.06D-07 91.2 - 4 -75.9662966101 9.16D-08 4.19D-08 91.3 + 1 -75.9655980376 1.09D-01 4.64D-02 185.6 + 2 -75.9662960532 2.48D-03 9.51D-04 185.6 + 3 -75.9662966100 1.04D-06 4.06D-07 185.8 + 4 -75.9662966100 9.16D-08 4.19D-08 185.8 Final RHF results ------------------ - Total SCF energy = -75.966296610055 - One-electron energy = -125.554834917160 - Two-electron energy = 38.947570971186 - Nuclear repulsion energy = 10.640967335919 + Total SCF energy = -75.966296610047 + One-electron energy = -125.554834917375 + Two-electron energy = 38.947570971271 + Nuclear repulsion energy = 10.640967336056 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5286 - 2 -1.4101 - 3 -0.8145 - 4 -0.5704 - 5 -0.5064 - 6 0.2389 - 7 0.3306 - 8 1.1313 - 9 1.1515 - 10 1.1682 - 11 1.2618 - 12 1.4480 - 13 1.4662 - 14 1.9870 - 15 2.0272 + 1 -20.5286 + 2 -1.4101 + 3 -0.8145 + 4 -0.5704 + 5 -0.5064 + 6 0.2389 + 7 0.3306 + 8 1.1313 + 9 1.1515 + 10 1.1682 + 11 1.2618 + 12 1.4480 + 13 1.4662 + 14 1.9870 + 15 2.0272 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.410063D+00 - MO Center= 1.1D-08, -1.3D-14, -7.2D-02, r^2= 4.8D-01 + MO Center= 1.1D-08, -2.8D-15, -7.2D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476728 1 O s 6 0.381183 1 O s - 1 -0.209760 1 O s 18 0.158554 3 H s - 16 0.158554 2 H s + 1 -0.209760 1 O s 16 0.158554 2 H s + 18 0.158554 3 H s Vector 3 Occ=2.000000D+00 E=-8.144504D-01 - MO Center= -1.3D-08, 1.3D-14, -7.1D-02, r^2= 6.5D-01 + MO Center= -1.3D-08, 3.2D-15, -7.1D-02, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.530503 1 O px 7 0.258502 1 O px - 18 0.253103 3 H s 16 -0.253103 2 H s + 16 -0.253103 2 H s 18 0.253103 3 H s Vector 4 Occ=2.000000D+00 E=-5.703572D-01 - MO Center= -9.2D-10, 7.2D-15, 2.2D-01, r^2= 6.0D-01 + MO Center= -9.2D-10, -4.3D-16, 2.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.584281 1 O pz 9 0.421837 1 O pz 6 0.313793 1 O s 2 0.150299 1 O s Vector 5 Occ=2.000000D+00 E=-5.064088D-01 - MO Center= 1.5D-09, 5.4D-14, 7.8D-02, r^2= 6.0D-01 + MO Center= 1.5D-09, 2.1D-14, 7.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637871 1 O py 8 0.513247 1 O py Vector 6 Occ=0.000000D+00 E= 2.388548D-01 - MO Center= -3.9D-08, -2.5D-14, -5.5D-01, r^2= 2.7D+00 + MO Center= -3.9D-08, -1.3D-14, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.753211 1 O s 17 -1.177842 2 H s 19 -1.177842 3 H s 9 -0.419353 1 O pz Vector 7 Occ=0.000000D+00 E= 3.305906D-01 - MO Center= 4.0D-08, -1.3D-16, -5.6D-01, r^2= 3.0D+00 + MO Center= 4.0D-08, -2.7D-17, -5.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.664066 3 H s 17 -1.664066 2 H s + 17 -1.664066 2 H s 19 1.664066 3 H s 7 -0.920872 1 O px 3 -0.278108 1 O px Vector 8 Occ=0.000000D+00 E= 1.131300D+00 - MO Center= -2.0D-08, -2.8D-14, 3.2D-01, r^2= 1.2D+00 + MO Center= -2.0D-08, -2.1D-14, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.072425 1 O pz 5 -0.719525 1 O pz 6 0.649289 1 O s 2 -0.535185 1 O s - 18 0.425520 3 H s 16 0.425520 2 H s + 16 0.425520 2 H s 18 0.425520 3 H s 13 -0.237819 1 O dyy 15 -0.236252 1 O dzz Vector 9 Occ=0.000000D+00 E= 1.151465D+00 - MO Center= -5.8D-08, -2.2D-15, 2.6D-01, r^2= 1.2D+00 + MO Center= -5.8D-08, -1.5D-16, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.468726 1 O px 16 0.811127 2 H s 18 -0.811126 3 H s 12 0.344840 1 O dxz - 19 -0.257413 3 H s 17 0.257413 2 H s + 17 0.257413 2 H s 19 -0.257413 3 H s Vector 10 Occ=0.000000D+00 E= 1.168185D+00 - MO Center= 7.0D-10, -2.9D-14, 9.7D-02, r^2= 1.1D+00 + MO Center= 7.0D-10, 6.0D-15, 9.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035351 1 O py 4 -0.963794 1 O py Vector 11 Occ=0.000000D+00 E= 1.261789D+00 - MO Center= 3.1D-08, 2.3D-14, -9.3D-02, r^2= 8.9D-01 + MO Center= 3.1D-08, 8.9D-15, -9.3D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.472072 1 O s 18 -0.788691 3 H s - 16 -0.788691 2 H s 5 -0.490356 1 O pz + 6 1.472072 1 O s 16 -0.788691 2 H s + 18 -0.788691 3 H s 5 -0.490356 1 O pz 10 -0.444880 1 O dxx 2 -0.285886 1 O s Vector 12 Occ=0.000000D+00 E= 1.447988D+00 - MO Center= -4.4D-07, 3.0D-14, -3.9D-01, r^2= 1.6D+00 + MO Center= -4.4D-07, 4.2D-15, -3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.117158 1 O s 2 -1.694014 1 O s @@ -172087,22 +172967,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.462034 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.466159D+00 - MO Center= 4.7D-07, -1.0D-15, -9.9D-02, r^2= 1.3D+00 + MO Center= 4.7D-07, -3.8D-16, -9.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.411612 1 O px 19 -1.127886 3 H s - 17 1.127885 2 H s 3 -1.056036 1 O px - 12 -0.326751 1 O dxz 18 0.291805 3 H s - 16 -0.291805 2 H s + 7 1.411612 1 O px 17 1.127885 2 H s + 19 -1.127886 3 H s 3 -1.056036 1 O px + 12 -0.326751 1 O dxz 16 -0.291805 2 H s + 18 0.291805 3 H s Vector 14 Occ=0.000000D+00 E= 1.986997D+00 - MO Center= 4.6D-10, -9.6D-15, 9.9D-02, r^2= 6.1D-01 + MO Center= 4.6D-10, -2.5D-15, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.027154D+00 - MO Center= 5.8D-10, -8.2D-15, 1.4D-01, r^2= 6.2D-01 + MO Center= 5.8D-10, -2.0D-15, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004744 1 O dzz 13 -0.569583 1 O dyy @@ -172115,9 +172995,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.199327919946 0.000000000000 -0.000000054747 - 0.000000000000 4.746824706606 0.000000000000 - -0.000000054747 0.000000000000 3.547496786660 + 1.199327920067 0.000000000000 -0.000000054749 + 0.000000000000 4.746824706472 0.000000000000 + -0.000000054749 0.000000000000 3.547496786406 Mulliken analysis of the total density -------------------------------------- @@ -172133,17 +173013,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.732454 0.000000 0.233474 2 2 0 0 -2.942919 0.000000 3.519953 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.155861 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.616954 0.000000 1.077435 NWChem Property Module @@ -172160,17 +173040,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7324543641 A.U. DMX -0.0000000105 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7324543641 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7324543641 A.U. - Dipole moment 1.8617273648 Debye(s) + Dipole moment 1.8617273649 Debye(s) DMX -0.0000000268 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8617273648 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8617273649 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8617273648 DEBYE(S) + Total dipole 1.8617273649 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -172188,8 +173068,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -172203,7 +173083,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 97.3s + Forming initial guess at 189.4s Loading old vectors from job with title : @@ -172211,7 +173091,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 97.3s + Starting SCF solution at 189.4s @@ -172226,90 +173106,90 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9648746536 1.12D-01 4.82D-02 91.3 - 2 -75.9656099835 5.07D-03 3.25D-03 91.3 - 3 -75.9656119301 1.36D-05 5.59D-06 91.3 - 4 -75.9656119301 3.75D-08 1.69D-08 91.4 + 1 -75.9648746535 1.12D-01 4.82D-02 185.8 + 2 -75.9656099835 5.07D-03 3.25D-03 185.9 + 3 -75.9656119301 1.36D-05 5.59D-06 186.0 + 4 -75.9656119301 3.75D-08 1.69D-08 186.1 Final RHF results ------------------ - Total SCF energy = -75.965611930088 - One-electron energy = -125.459992099032 - Two-electron energy = 38.919993391395 - Nuclear repulsion energy = 10.574386777549 + Total SCF energy = -75.965611930066 + One-electron energy = -125.459992099759 + Two-electron energy = 38.919993391693 + Nuclear repulsion energy = 10.574386778000 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5258 - 2 -1.4003 - 3 -0.8255 - 4 -0.5549 - 5 -0.5035 - 6 0.2397 - 7 0.3280 - 8 1.1217 - 9 1.1697 - 10 1.2055 - 11 1.2060 - 12 1.4452 - 13 1.4693 - 14 1.9806 - 15 2.0485 + 1 -20.5258 + 2 -1.4003 + 3 -0.8255 + 4 -0.5549 + 5 -0.5035 + 6 0.2397 + 7 0.3280 + 8 1.1217 + 9 1.1697 + 10 1.2055 + 11 1.2060 + 12 1.4452 + 13 1.4693 + 14 1.9806 + 15 2.0485 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.400258D+00 - MO Center= 1.1D-08, -1.3D-14, -5.8D-02, r^2= 4.8D-01 + MO Center= 1.1D-08, -2.7D-15, -5.8D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477840 1 O s 6 0.390941 1 O s - 1 -0.210833 1 O s 18 0.154141 3 H s - 16 0.154141 2 H s + 1 -0.210833 1 O s 16 0.154141 2 H s + 18 0.154141 3 H s Vector 3 Occ=2.000000D+00 E=-8.255466D-01 - MO Center= -1.3D-08, 1.3D-14, -6.2D-02, r^2= 6.6D-01 + MO Center= -1.3D-08, 3.2D-15, -6.2D-02, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.528244 1 O px 18 0.256284 3 H s - 16 -0.256284 2 H s 7 0.251235 1 O px + 3 0.528244 1 O px 16 -0.256284 2 H s + 18 0.256284 3 H s 7 0.251235 1 O px Vector 4 Occ=2.000000D+00 E=-5.548703D-01 - MO Center= -8.3D-10, 7.9D-15, 2.1D-01, r^2= 6.1D-01 + MO Center= -8.3D-10, -1.3D-15, 2.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.591664 1 O pz 9 0.437505 1 O pz 6 0.290110 1 O s Vector 5 Occ=2.000000D+00 E=-5.034884D-01 - MO Center= 1.5D-09, 5.3D-14, 7.5D-02, r^2= 6.0D-01 + MO Center= 1.5D-09, 2.2D-14, 7.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636968 1 O py 8 0.514354 1 O py Vector 6 Occ=0.000000D+00 E= 2.397478D-01 - MO Center= -4.3D-08, -2.5D-14, -4.8D-01, r^2= 2.8D+00 + MO Center= -4.3D-08, -1.2D-14, -4.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.760506 1 O s 17 -1.180114 2 H s 19 -1.180114 3 H s 9 -0.384040 1 O pz Vector 7 Occ=0.000000D+00 E= 3.279557D-01 - MO Center= 4.4D-08, -1.3D-16, -5.1D-01, r^2= 3.1D+00 + MO Center= 4.4D-08, -2.5D-17, -5.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.637603 3 H s 17 -1.637603 2 H s + 17 -1.637603 2 H s 19 1.637603 3 H s 7 -0.937071 1 O px 3 -0.274515 1 O px Vector 8 Occ=0.000000D+00 E= 1.121664D+00 - MO Center= -1.6D-08, -1.5D-16, 1.3D-02, r^2= 1.2D+00 + MO Center= -1.6D-08, 1.9D-15, 1.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.040679 1 O pz 16 0.625431 2 H s @@ -172318,30 +173198,30 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.191853 1 O dzz Vector 9 Occ=0.000000D+00 E= 1.169740D+00 - MO Center= 6.5D-10, -1.3D-13, 9.2D-02, r^2= 1.1D+00 + MO Center= 6.5D-10, -4.9D-14, 9.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034856 1 O py 4 -0.964416 1 O py Vector 10 Occ=0.000000D+00 E= 1.205540D+00 - MO Center= -1.3D-05, 9.1D-14, 1.8D-01, r^2= 9.7D-01 + MO Center= -1.3D-05, 4.2D-14, 1.8D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.575616 1 O s 5 -0.672873 1 O pz 16 -0.615751 2 H s 18 -0.615722 3 H s - 10 -0.435827 1 O dxx 2 -0.434057 1 O s + 2 -0.434057 1 O s 10 -0.435827 1 O dxx 9 0.232423 1 O pz Vector 11 Occ=0.000000D+00 E= 1.206024D+00 - MO Center= 1.3D-05, -2.5D-15, 2.9D-01, r^2= 1.1D+00 + MO Center= 1.3D-05, -3.3D-16, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.571278 1 O px 18 -0.810998 3 H s - 16 0.810976 2 H s 12 0.400452 1 O dxz - 19 -0.336784 3 H s 17 0.336783 2 H s + 7 1.571278 1 O px 16 0.810976 2 H s + 18 -0.810998 3 H s 12 0.400452 1 O dxz + 17 0.336783 2 H s 19 -0.336784 3 H s Vector 12 Occ=0.000000D+00 E= 1.445190D+00 - MO Center= -3.5D-07, 3.1D-14, -3.5D-01, r^2= 1.7D+00 + MO Center= -3.5D-07, 4.3D-15, -3.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.108392 1 O s 2 -1.709185 1 O s @@ -172351,22 +173231,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.442675 1 O pz Vector 13 Occ=0.000000D+00 E= 1.469260D+00 - MO Center= 3.7D-07, -8.5D-16, -9.7D-02, r^2= 1.3D+00 + MO Center= 3.7D-07, -3.2D-16, -9.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.395985 1 O px 19 -1.105842 3 H s - 17 1.105842 2 H s 3 -1.059225 1 O px - 12 -0.326769 1 O dxz 18 0.306127 3 H s - 16 -0.306127 2 H s + 7 1.395985 1 O px 17 1.105842 2 H s + 19 -1.105842 3 H s 3 -1.059225 1 O px + 12 -0.326769 1 O dxz 16 -0.306127 2 H s + 18 0.306127 3 H s Vector 14 Occ=0.000000D+00 E= 1.980581D+00 - MO Center= 5.3D-10, -9.6D-15, 9.4D-02, r^2= 6.1D-01 + MO Center= 5.3D-10, -2.5D-15, 9.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.048507D+00 - MO Center= 6.1D-10, -8.5D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 6.1D-10, -2.8D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.987866 1 O dzz 13 -0.652284 1 O dyy @@ -172379,9 +173259,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.968691705613 0.000000000000 -0.000000050496 - 0.000000000000 4.825093454076 0.000000000000 - -0.000000050496 0.000000000000 3.856401748463 + 0.968691705736 0.000000000000 -0.000000050499 + 0.000000000000 4.825093453648 0.000000000000 + -0.000000050499 0.000000000000 3.856401747912 Mulliken analysis of the total density -------------------------------------- @@ -172399,15 +173279,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.676418 0.000000 0.306498 2 2 0 0 -2.757673 0.000000 3.826460 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.163605 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.739503 0.000000 0.875231 NWChem Property Module @@ -172422,19 +173302,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6764177927 A.U. + Dipole moment 0.6764177928 A.U. DMX -0.0000000110 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6764177927 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6764177928 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6764177927 A.U. + Total dipole 0.6764177928 A.U. - Dipole moment 1.7192955309 Debye(s) + Dipole moment 1.7192955310 Debye(s) DMX -0.0000000280 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7192955309 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.7192955310 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7192955309 DEBYE(S) + Total dipole 1.7192955310 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -172452,8 +173332,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -172467,7 +173347,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 97.5s + Forming initial guess at 189.7s Loading old vectors from job with title : @@ -172475,7 +173355,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 97.5s + Starting SCF solution at 189.7s @@ -172490,89 +173370,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9642779032 1.16D-01 5.22D-02 91.4 - 2 -75.9650749894 6.75D-03 4.69D-03 91.4 - 3 -75.9650789681 1.85D-05 8.37D-06 91.5 - 4 -75.9650789681 4.90D-08 2.48D-08 91.5 + 1 -75.9642779031 1.16D-01 5.22D-02 186.1 + 2 -75.9650749894 6.75D-03 4.69D-03 186.2 + 3 -75.9650789681 1.85D-05 8.37D-06 186.3 + 4 -75.9650789681 4.90D-08 2.48D-08 186.4 Final RHF results ------------------ - Total SCF energy = -75.965078968129 - One-electron energy = -125.299948514411 - Two-electron energy = 38.866134233314 - Nuclear repulsion energy = 10.468735312968 + Total SCF energy = -75.965078968094 + One-electron energy = -125.299948515663 + Two-electron energy = 38.866134233827 + Nuclear repulsion energy = 10.468735313741 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5234 - 2 -1.3891 - 3 -0.8317 - 4 -0.5397 - 5 -0.5000 - 6 0.2390 - 7 0.3251 - 8 1.0873 - 9 1.1716 - 10 1.1792 - 11 1.2677 - 12 1.4390 - 13 1.4693 - 14 1.9761 - 15 2.0661 + 1 -20.5234 + 2 -1.3891 + 3 -0.8317 + 4 -0.5397 + 5 -0.5000 + 6 0.2390 + 7 0.3251 + 8 1.0873 + 9 1.1716 + 10 1.1792 + 11 1.2677 + 12 1.4390 + 13 1.4693 + 14 1.9761 + 15 2.0661 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.389098D+00 - MO Center= 1.0D-08, -1.4D-14, -4.3D-02, r^2= 4.9D-01 + MO Center= 1.0D-08, -2.8D-15, -4.3D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478513 1 O s 6 0.400970 1 O s 1 -0.211654 1 O s Vector 3 Occ=2.000000D+00 E=-8.316786D-01 - MO Center= -1.2D-08, 1.2D-14, -5.2D-02, r^2= 6.7D-01 + MO Center= -1.2D-08, 3.1D-15, -5.2D-02, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.525611 1 O px 18 0.258521 3 H s - 16 -0.258521 2 H s 7 0.246383 1 O px + 3 0.525611 1 O px 16 -0.258521 2 H s + 18 0.258521 3 H s 7 0.246383 1 O px Vector 4 Occ=2.000000D+00 E=-5.397045D-01 - MO Center= -6.8D-10, 9.2D-15, 2.0D-01, r^2= 6.1D-01 + MO Center= -6.8D-10, -2.0D-15, 2.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.598417 1 O pz 9 0.453088 1 O pz 6 0.264479 1 O s Vector 5 Occ=2.000000D+00 E=-4.999870D-01 - MO Center= 1.4D-09, 5.2D-14, 7.2D-02, r^2= 6.1D-01 + MO Center= 1.4D-09, 2.2D-14, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635888 1 O py 8 0.515644 1 O py Vector 6 Occ=0.000000D+00 E= 2.390158D-01 - MO Center= -4.7D-08, -2.4D-14, -4.1D-01, r^2= 2.9D+00 + MO Center= -4.7D-08, -1.2D-14, -4.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.757035 1 O s 17 -1.175897 2 H s 19 -1.175897 3 H s 9 -0.347082 1 O pz Vector 7 Occ=0.000000D+00 E= 3.250880D-01 - MO Center= 4.8D-08, -1.2D-16, -4.5D-01, r^2= 3.1D+00 + MO Center= 4.8D-08, -3.9D-17, -4.5D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.610471 3 H s 17 -1.610471 2 H s + 17 -1.610471 2 H s 19 1.610471 3 H s 7 -0.951401 1 O px 3 -0.271942 1 O px Vector 8 Occ=0.000000D+00 E= 1.087263D+00 - MO Center= -3.4D-08, -4.1D-15, -2.9D-01, r^2= 1.0D+00 + MO Center= -3.4D-08, 6.8D-15, -2.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.806828 2 H s 18 0.806828 3 H s @@ -172580,13 +173460,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.270171 1 O pz 10 0.190926 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.171587D+00 - MO Center= 6.1D-10, -4.0D-13, 8.8D-02, r^2= 1.1D+00 + MO Center= 6.1D-10, -2.4D-13, 8.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034264 1 O py 4 -0.965154 1 O py Vector 10 Occ=0.000000D+00 E= 1.179179D+00 - MO Center= -5.2D-08, 3.7D-13, 4.5D-01, r^2= 9.4D-01 + MO Center= -5.2D-08, 2.3D-13, 4.5D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.365223 1 O s 5 -0.857627 1 O pz @@ -172595,16 +173475,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.303311 3 H s 15 -0.155396 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.267726D+00 - MO Center= 5.5D-08, -2.9D-15, 3.2D-01, r^2= 1.1D+00 + MO Center= 5.5D-08, -3.1D-16, 3.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.661420 1 O px 18 -0.812259 3 H s - 16 0.812259 2 H s 12 0.466227 1 O dxz - 19 -0.401350 3 H s 17 0.401350 2 H s + 7 1.661420 1 O px 16 0.812259 2 H s + 18 -0.812259 3 H s 12 0.466227 1 O dxz + 17 0.401350 2 H s 19 -0.401350 3 H s 3 -0.169488 1 O px Vector 12 Occ=0.000000D+00 E= 1.439046D+00 - MO Center= -2.7D-07, 3.3D-14, -3.1D-01, r^2= 1.7D+00 + MO Center= -2.7D-07, 4.8D-15, -3.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.108412 1 O s 2 -1.722096 1 O s @@ -172614,22 +173494,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.400186 1 O pz Vector 13 Occ=0.000000D+00 E= 1.469349D+00 - MO Center= 2.9D-07, -5.4D-16, -9.1D-02, r^2= 1.3D+00 + MO Center= 2.9D-07, -1.3D-16, -9.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.372835 1 O px 19 -1.081191 3 H s - 17 1.081191 2 H s 3 -1.061800 1 O px - 18 0.323750 3 H s 16 -0.323750 2 H s + 7 1.372835 1 O px 17 1.081191 2 H s + 19 -1.081191 3 H s 3 -1.061800 1 O px + 16 -0.323750 2 H s 18 0.323750 3 H s 12 -0.316952 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.976092D+00 - MO Center= 5.5D-10, -9.8D-15, 8.9D-02, r^2= 6.1D-01 + MO Center= 5.5D-10, -2.7D-15, 8.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.066121D+00 - MO Center= 6.3D-10, -8.8D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 6.3D-10, -2.1D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.965765 1 O dzz 13 -0.716092 1 O dyy @@ -172642,9 +173522,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.762660626724 0.000000000000 -0.000000046382 - 0.000000000000 4.940861062778 0.000000000000 - -0.000000046382 0.000000000000 4.178200436053 + 0.762660626846 0.000000000000 -0.000000046385 + 0.000000000000 4.940861062029 0.000000000000 + -0.000000046385 0.000000000000 4.178200435182 Mulliken analysis of the total density -------------------------------------- @@ -172660,17 +173540,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.616794 0.000000 0.379522 2 2 0 0 -2.570326 0.000000 4.145760 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.178571 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.857079 0.000000 0.696085 NWChem Property Module @@ -172685,19 +173565,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6167939442 A.U. + Dipole moment 0.6167939443 A.U. DMX -0.0000000114 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6167939442 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6167939443 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6167939442 A.U. + Total dipole 0.6167939443 A.U. - Dipole moment 1.5677456791 Debye(s) + Dipole moment 1.5677456792 Debye(s) DMX -0.0000000291 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.5677456791 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.5677456792 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5677456791 DEBYE(S) + Total dipole 1.5677456792 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -172715,8 +173595,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -172730,7 +173610,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 97.6s + Forming initial guess at 190.0s Loading old vectors from job with title : @@ -172738,7 +173618,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 97.6s + Starting SCF solution at 190.0s @@ -172753,89 +173633,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9637336675 1.19D-01 6.04D-02 91.6 - 2 -75.9646097845 7.86D-03 5.42D-03 91.6 - 3 -75.9646160750 2.43D-05 1.28D-05 91.6 - 4 -75.9646160751 5.08D-08 2.98D-08 91.7 + 1 -75.9637336674 1.19D-01 6.04D-02 186.4 + 2 -75.9646097845 7.86D-03 5.42D-03 186.4 + 3 -75.9646160750 2.43D-05 1.28D-05 186.5 + 4 -75.9646160750 5.08D-08 2.98D-08 186.6 Final RHF results ------------------ - Total SCF energy = -75.964616075068 - One-electron energy = -125.080239589617 - Two-electron energy = 38.788542334315 - Nuclear repulsion energy = 10.327081180233 + Total SCF energy = -75.964616075027 + One-electron energy = -125.080239591391 + Two-electron energy = 38.788542335040 + Nuclear repulsion energy = 10.327081181324 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5211 - 2 -1.3767 - 3 -0.8328 - 4 -0.5252 - 5 -0.4959 - 6 0.2364 - 7 0.3221 - 8 1.0382 - 9 1.1738 - 10 1.1745 - 11 1.3358 - 12 1.4299 - 13 1.4660 - 14 1.9738 - 15 2.0804 + 1 -20.5211 + 2 -1.3767 + 3 -0.8328 + 4 -0.5252 + 5 -0.4959 + 6 0.2364 + 7 0.3221 + 8 1.0382 + 9 1.1738 + 10 1.1745 + 11 1.3358 + 12 1.4299 + 13 1.4660 + 14 1.9738 + 15 2.0804 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.376707D+00 - MO Center= 9.8D-09, -1.6D-15, -2.8D-02, r^2= 5.0D-01 + MO Center= 9.8D-09, 6.4D-15, -2.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478780 1 O s 6 0.410710 1 O s 1 -0.212221 1 O s Vector 3 Occ=2.000000D+00 E=-8.327642D-01 - MO Center= -1.2D-08, 1.2D-14, -4.0D-02, r^2= 6.8D-01 + MO Center= -1.2D-08, 3.1D-15, -4.0D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.522480 1 O px 18 0.259641 3 H s - 16 -0.259641 2 H s 7 0.244523 1 O px + 3 0.522480 1 O px 16 -0.259641 2 H s + 18 0.259641 3 H s 7 0.244523 1 O px Vector 4 Occ=2.000000D+00 E=-5.251560D-01 - MO Center= -4.7D-10, 2.5D-15, 1.8D-01, r^2= 6.1D-01 + MO Center= -4.7D-10, -9.0D-15, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.604552 1 O pz 9 0.468210 1 O pz 6 0.236812 1 O s Vector 5 Occ=2.000000D+00 E=-4.958680D-01 - MO Center= 1.3D-09, 7.3D-14, 6.9D-02, r^2= 6.1D-01 + MO Center= 1.3D-09, 4.0D-14, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634636 1 O py 8 0.517108 1 O py Vector 6 Occ=0.000000D+00 E= 2.364413D-01 - MO Center= -5.1D-08, -2.6D-14, -3.4D-01, r^2= 2.9D+00 + MO Center= -5.1D-08, -1.4D-14, -3.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.743107 1 O s 17 -1.165144 2 H s 19 -1.165144 3 H s 9 -0.308442 1 O pz Vector 7 Occ=0.000000D+00 E= 3.221474D-01 - MO Center= 5.2D-08, -7.2D-17, -3.9D-01, r^2= 3.2D+00 + MO Center= 5.2D-08, 1.0D-17, -3.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.582178 3 H s 17 -1.582178 2 H s + 17 -1.582178 2 H s 19 1.582178 3 H s 7 -0.963321 1 O px 3 -0.270546 1 O px Vector 8 Occ=0.000000D+00 E= 1.038223D+00 - MO Center= -3.5D-08, -1.7D-14, -3.2D-01, r^2= 9.8D-01 + MO Center= -3.5D-08, -2.1D-15, -3.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.838891 2 H s 18 0.838891 3 H s @@ -172844,13 +173724,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.182498 3 H s Vector 9 Occ=0.000000D+00 E= 1.173785D+00 - MO Center= 5.8D-10, -4.5D-12, 8.3D-02, r^2= 1.1D+00 + MO Center= 5.8D-10, -3.4D-12, 8.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033580 1 O py 4 -0.966002 1 O py Vector 10 Occ=0.000000D+00 E= 1.174529D+00 - MO Center= -1.7D-08, 4.4D-12, 4.6D-01, r^2= 9.8D-01 + MO Center= -1.7D-08, 3.4D-12, 4.6D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.085315 1 O s 5 -0.909519 1 O pz @@ -172858,16 +173738,16 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.268567 1 O dxx 15 -0.156562 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.335794D+00 - MO Center= 2.8D-08, -2.6D-15, 3.3D-01, r^2= 1.1D+00 + MO Center= 2.8D-08, 5.7D-17, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.735398 1 O px 18 -0.817318 3 H s - 16 0.817318 2 H s 12 0.538970 1 O dxz - 19 -0.447859 3 H s 17 0.447859 2 H s + 7 1.735398 1 O px 16 0.817318 2 H s + 18 -0.817318 3 H s 12 0.538970 1 O dxz + 17 0.447859 2 H s 19 -0.447859 3 H s 3 -0.192563 1 O px Vector 12 Occ=0.000000D+00 E= 1.429879D+00 - MO Center= -2.2D-07, 4.8D-14, -2.7D-01, r^2= 1.8D+00 + MO Center= -2.2D-07, 1.5D-14, -2.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.102823 1 O s 2 -1.731008 1 O s @@ -172877,22 +173757,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.353260 1 O pz Vector 13 Occ=0.000000D+00 E= 1.466003D+00 - MO Center= 2.3D-07, -1.4D-15, -8.2D-02, r^2= 1.3D+00 + MO Center= 2.3D-07, -8.6D-16, -8.2D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.345143 1 O px 3 -1.063849 1 O px - 19 -1.054949 3 H s 17 1.054949 2 H s - 18 0.342973 3 H s 16 -0.342973 2 H s + 17 1.054949 2 H s 19 -1.054949 3 H s + 16 -0.342973 2 H s 18 0.342973 3 H s 12 -0.295709 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.973816D+00 - MO Center= 5.5D-10, -9.2D-15, 8.4D-02, r^2= 6.1D-01 + MO Center= 5.5D-10, -1.9D-15, 8.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.080421D+00 - MO Center= 6.4D-10, -8.8D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 6.4D-10, -1.5D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.942557 1 O dzz 13 -0.764033 1 O dyy @@ -172905,9 +173785,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.581234683281 0.000000000000 -0.000000042405 - 0.000000000000 5.094127532712 0.000000000000 - -0.000000042405 0.000000000000 4.512892849431 + 0.581234683399 0.000000000000 -0.000000042407 + 0.000000000000 5.094127531615 0.000000000000 + -0.000000042407 0.000000000000 4.512892848216 Mulliken analysis of the total density -------------------------------------- @@ -172923,17 +173803,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.552884 0.000000 0.452546 2 2 0 0 -2.378459 0.000000 4.477854 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.200429 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.968745 0.000000 0.539999 NWChem Property Module @@ -172950,17 +173830,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.5528835288 A.U. DMX -0.0000000118 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.5528835288 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.5528835288 A.U. - Dipole moment 1.4053003785 Debye(s) + Dipole moment 1.4053003787 Debye(s) DMX -0.0000000300 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4053003785 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.4053003787 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4053003785 DEBYE(S) + Total dipole 1.4053003787 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -172978,8 +173858,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -172993,7 +173873,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 97.8s + Forming initial guess at 190.2s Loading old vectors from job with title : @@ -173001,7 +173881,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 97.8s + Starting SCF solution at 190.2s @@ -173016,89 +173896,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9630020027 1.22D-01 6.07D-02 91.7 - 2 -75.9639676294 8.84D-03 5.78D-03 91.7 - 3 -75.9639768380 3.43D-05 1.60D-05 91.8 - 4 -75.9639768381 7.00D-08 4.20D-08 91.8 + 1 -75.9630020027 1.22D-01 6.07D-02 186.7 + 2 -75.9639676294 8.84D-03 5.78D-03 186.7 + 3 -75.9639768380 3.43D-05 1.60D-05 186.8 + 4 -75.9639768380 7.00D-08 4.20D-08 186.9 Final RHF results ------------------ - Total SCF energy = -75.963976838070 - One-electron energy = -124.807685206920 - Two-electron energy = 38.690150272166 - Nuclear repulsion energy = 10.153558096683 + Total SCF energy = -75.963976838028 + One-electron energy = -124.807685208691 + Two-electron energy = 38.690150272907 + Nuclear repulsion energy = 10.153558097756 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5189 - 2 -1.3632 - 3 -0.8289 - 4 -0.5115 - 5 -0.4911 - 6 0.2319 - 7 0.3192 - 8 0.9910 - 9 1.1760 - 10 1.1764 - 11 1.4093 - 12 1.4183 - 13 1.4588 - 14 1.9740 - 15 2.0922 + 1 -20.5189 + 2 -1.3632 + 3 -0.8289 + 4 -0.5115 + 5 -0.4911 + 6 0.2319 + 7 0.3192 + 8 0.9910 + 9 1.1760 + 10 1.1764 + 11 1.4093 + 12 1.4183 + 13 1.4588 + 14 1.9740 + 15 2.0922 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.363213D+00 - MO Center= 9.0D-09, -2.4D-17, -1.4D-02, r^2= 5.0D-01 + MO Center= 9.0D-09, 8.2D-15, -1.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478670 1 O s 6 0.419855 1 O s 1 -0.212562 1 O s Vector 3 Occ=2.000000D+00 E=-8.289489D-01 - MO Center= -1.1D-08, 1.2D-14, -2.8D-02, r^2= 7.0D-01 + MO Center= -1.1D-08, 3.1D-15, -2.8D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.518739 1 O px 18 0.259570 3 H s - 16 -0.259570 2 H s 7 0.245964 1 O px + 3 0.518739 1 O px 16 -0.259570 2 H s + 18 0.259570 3 H s 7 0.245964 1 O px Vector 4 Occ=2.000000D+00 E=-5.114871D-01 - MO Center= -2.4D-10, 4.5D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -2.4D-10, -1.0D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.610050 1 O pz 9 0.482413 1 O pz 6 0.207083 1 O s Vector 5 Occ=2.000000D+00 E=-4.911255D-01 - MO Center= 1.2D-09, 7.4D-14, 6.7D-02, r^2= 6.1D-01 + MO Center= 1.2D-09, 4.3D-14, 6.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633238 1 O py 8 0.518711 1 O py Vector 6 Occ=0.000000D+00 E= 2.318536D-01 - MO Center= -5.3D-08, -2.5D-14, -2.7D-01, r^2= 3.0D+00 + MO Center= -5.3D-08, -1.4D-14, -2.7D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.719028 1 O s 17 -1.148040 2 H s 19 -1.148040 3 H s 9 -0.267985 1 O pz Vector 7 Occ=0.000000D+00 E= 3.192397D-01 - MO Center= 5.4D-08, -7.1D-17, -3.3D-01, r^2= 3.3D+00 + MO Center= 5.4D-08, 1.4D-17, -3.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.552295 3 H s 17 -1.552295 2 H s + 17 -1.552295 2 H s 19 1.552295 3 H s 7 -0.972371 1 O px 3 -0.270466 1 O px Vector 8 Occ=0.000000D+00 E= 9.909659D-01 - MO Center= -3.3D-08, -2.2D-14, -2.8D-01, r^2= 1.0D+00 + MO Center= -3.3D-08, -7.8D-15, -2.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.835186 2 H s 18 0.835186 3 H s @@ -173107,7 +173987,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.237294 3 H s Vector 9 Occ=0.000000D+00 E= 1.175980D+00 - MO Center= -7.4D-09, -5.6D-12, 4.1D-01, r^2= 1.0D+00 + MO Center= -7.4D-09, -4.8D-12, 4.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.943354 1 O pz 5 -0.929071 1 O pz @@ -173115,47 +173995,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.209130 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.176374D+00 - MO Center= 5.6D-10, 5.6D-12, 7.8D-02, r^2= 1.1D+00 + MO Center= 5.6D-10, 4.7D-12, 7.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032819 1 O py 4 -0.966939 1 O py Vector 11 Occ=0.000000D+00 E= 1.409251D+00 - MO Center= 8.6D-08, -2.8D-15, 3.3D-01, r^2= 1.1D+00 + MO Center= 8.6D-08, 1.3D-16, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.765791 1 O px 16 0.835721 2 H s 18 -0.835721 3 H s 12 0.619108 1 O dxz - 19 -0.454338 3 H s 17 0.454337 2 H s + 17 0.454337 2 H s 19 -0.454338 3 H s 3 -0.190553 1 O px Vector 12 Occ=0.000000D+00 E= 1.418301D+00 - MO Center= -2.5D-07, 5.6D-14, -2.3D-01, r^2= 1.8D+00 + MO Center= -2.5D-07, 1.9D-14, -2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.086390 1 O s 2 -1.735233 1 O s 17 -1.080186 2 H s 19 -1.080185 3 H s - 13 -0.526873 1 O dyy 15 -0.516601 1 O dzz - 10 -0.514609 1 O dxx 9 -0.500286 1 O pz + 13 -0.526873 1 O dyy 10 -0.514609 1 O dxx + 15 -0.516601 1 O dzz 9 -0.500286 1 O pz 5 0.303721 1 O pz Vector 13 Occ=0.000000D+00 E= 1.458813D+00 - MO Center= 1.9D-07, -1.4D-15, -6.4D-02, r^2= 1.3D+00 + MO Center= 1.9D-07, -9.0D-16, -6.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.350320 1 O px 3 -1.069241 1 O px - 19 -1.037422 3 H s 17 1.037422 2 H s - 18 0.346132 3 H s 16 -0.346132 2 H s + 17 1.037422 2 H s 19 -1.037422 3 H s + 16 -0.346132 2 H s 18 0.346132 3 H s 12 -0.248957 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.973952D+00 - MO Center= 5.3D-10, -9.3D-15, 7.9D-02, r^2= 6.1D-01 + MO Center= 5.3D-10, -2.0D-15, 7.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.092166D+00 - MO Center= 6.4D-10, -9.1D-15, 9.7D-02, r^2= 6.1D-01 + MO Center= 6.4D-10, -2.0D-15, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.921002 1 O dzz 13 -0.799216 1 O dyy @@ -173167,9 +174047,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.424413875283 0.000000000000 -0.000000038563 - 0.000000000000 5.284892863879 0.000000000000 - -0.000000038563 0.000000000000 4.860478988596 + 0.424413875146 0.000000000000 -0.000000038566 + 0.000000000000 5.284892862766 0.000000000000 + -0.000000038566 0.000000000000 4.860478987620 Mulliken analysis of the total density -------------------------------------- @@ -173185,17 +174065,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.484173 0.000000 0.525570 2 2 0 0 -2.180121 0.000000 4.822741 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.228519 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.073227 0.000000 0.406972 NWChem Property Module @@ -173210,19 +174090,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4841725091 A.U. + Dipole moment 0.4841725090 A.U. DMX -0.0000000120 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4841725091 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4841725090 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4841725091 A.U. + Total dipole 0.4841725090 A.U. - Dipole moment 1.2306530668 Debye(s) + Dipole moment 1.2306530666 Debye(s) DMX -0.0000000306 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.2306530668 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.2306530666 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.2306530668 DEBYE(S) + Total dipole 1.2306530666 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -173240,8 +174120,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -173255,7 +174135,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 97.9s + Forming initial guess at 190.5s Loading old vectors from job with title : @@ -173263,7 +174143,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 97.9s + Starting SCF solution at 190.5s @@ -173278,89 +174158,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9617492400 1.24D-01 5.98D-02 91.8 - 2 -75.9628081191 9.75D-03 5.83D-03 91.9 - 3 -75.9628210654 4.30D-05 2.16D-05 91.9 - 4 -75.9628210655 8.37D-08 4.80D-08 91.9 + 1 -75.9617492400 1.24D-01 5.98D-02 186.9 + 2 -75.9628081190 9.75D-03 5.83D-03 187.0 + 3 -75.9628210654 4.30D-05 2.16D-05 187.1 + 4 -75.9628210655 8.37D-08 4.80D-08 187.2 Final RHF results ------------------ - Total SCF energy = -75.962821065549 - One-electron energy = -124.489815527781 - Two-electron energy = 38.573995129079 - Nuclear repulsion energy = 9.952999333153 + Total SCF energy = -75.962821065510 + One-electron energy = -124.489815529948 + Two-electron energy = 38.573995129974 + Nuclear repulsion energy = 9.952999334464 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5169 - 2 -1.3488 - 3 -0.8206 - 4 -0.4989 - 5 -0.4858 - 6 0.2252 - 7 0.3164 - 8 0.9501 - 9 1.1791 - 10 1.1794 - 11 1.4050 - 12 1.4468 - 13 1.4874 - 14 1.9766 - 15 2.1021 + 1 -20.5169 + 2 -1.3488 + 3 -0.8206 + 4 -0.4989 + 5 -0.4858 + 6 0.2252 + 7 0.3164 + 8 0.9501 + 9 1.1791 + 10 1.1794 + 11 1.4050 + 12 1.4468 + 13 1.4874 + 14 1.9766 + 15 2.1021 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.348759D+00 - MO Center= 8.1D-09, 2.2D-15, -8.0D-04, r^2= 5.1D-01 + MO Center= 8.1D-09, 1.0D-14, -8.0D-04, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478227 1 O s 6 0.428352 1 O s 1 -0.212725 1 O s Vector 3 Occ=2.000000D+00 E=-8.205836D-01 - MO Center= -9.5D-09, 1.2D-14, -1.5D-02, r^2= 7.1D-01 + MO Center= -9.5D-09, 3.1D-15, -1.5D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.514302 1 O px 18 0.258338 3 H s - 16 -0.258338 2 H s 7 0.250657 1 O px + 3 0.514302 1 O px 16 -0.258338 2 H s + 18 0.258338 3 H s 7 0.250657 1 O px Vector 4 Occ=2.000000D+00 E=-4.989079D-01 - MO Center= 1.1D-11, 8.8D-15, 1.4D-01, r^2= 6.2D-01 + MO Center= 1.1D-11, -9.7D-15, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.614868 1 O pz 9 0.495220 1 O pz 6 0.175335 1 O s Vector 5 Occ=2.000000D+00 E=-4.857967D-01 - MO Center= 1.1D-09, 7.0D-14, 6.4D-02, r^2= 6.1D-01 + MO Center= 1.1D-09, 4.5D-14, 6.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631742 1 O py 8 0.520400 1 O py Vector 6 Occ=0.000000D+00 E= 2.251784D-01 - MO Center= -5.3D-08, -2.3D-14, -2.1D-01, r^2= 3.0D+00 + MO Center= -5.3D-08, -1.3D-14, -2.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.685126 1 O s 17 -1.125085 2 H s 19 -1.125085 3 H s 9 -0.225597 1 O pz Vector 7 Occ=0.000000D+00 E= 3.164118D-01 - MO Center= 5.4D-08, -6.4D-17, -2.7D-01, r^2= 3.4D+00 + MO Center= 5.4D-08, 2.1D-17, -2.7D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.520483 3 H s 17 -1.520483 2 H s + 17 -1.520483 2 H s 19 1.520483 3 H s 7 -0.978211 1 O px 3 -0.271820 1 O px Vector 8 Occ=0.000000D+00 E= 9.500916D-01 - MO Center= -3.1D-08, -2.5D-14, -2.3D-01, r^2= 1.1D+00 + MO Center= -3.1D-08, -1.2D-14, -2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.826588 2 H s 18 0.826588 3 H s @@ -173377,13 +174257,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.161763 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.179360D+00 - MO Center= 5.3D-10, 4.9D-12, 7.3D-02, r^2= 1.1D+00 + MO Center= 5.3D-10, 5.0D-12, 7.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032007 1 O py 4 -0.967933 1 O py Vector 11 Occ=0.000000D+00 E= 1.404983D+00 - MO Center= -1.4D-07, 6.4D-14, -1.8D-01, r^2= 1.9D+00 + MO Center= -1.4D-07, 2.4D-14, -1.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.057589 1 O s 2 -1.734682 1 O s @@ -173393,31 +174273,31 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.252735 1 O pz Vector 12 Occ=0.000000D+00 E= 1.446787D+00 - MO Center= 1.7D-07, -7.8D-16, -6.7D-02, r^2= 1.2D+00 + MO Center= 1.7D-07, -6.2D-16, -6.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.055079 1 O px 3 -1.030818 1 O px - 19 -0.936898 3 H s 17 0.936898 2 H s - 18 0.480673 3 H s 16 -0.480673 2 H s + 17 0.936898 2 H s 19 -0.936898 3 H s + 16 -0.480673 2 H s 18 0.480673 3 H s 12 -0.291902 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.487394D+00 - MO Center= -3.7D-09, -4.0D-15, 3.5D-01, r^2= 1.1D+00 + MO Center= -3.7D-09, -2.8D-16, 3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.974566 1 O px 18 -0.797478 3 H s - 16 0.797478 2 H s 12 0.654324 1 O dxz + 7 1.974566 1 O px 16 0.797478 2 H s + 18 -0.797478 3 H s 12 0.654324 1 O dxz 17 0.598840 2 H s 19 -0.598840 3 H s 3 -0.351794 1 O px Vector 14 Occ=0.000000D+00 E= 1.976592D+00 - MO Center= 5.1D-10, -9.4D-15, 7.4D-02, r^2= 6.1D-01 + MO Center= 5.1D-10, -1.7D-15, 7.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.102109D+00 - MO Center= 6.2D-10, -8.0D-15, 8.8D-02, r^2= 6.1D-01 + MO Center= 6.2D-10, -2.5D-15, 8.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.902662 1 O dzz 13 -0.824465 1 O dyy @@ -173429,9 +174309,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.292198202731 0.000000000000 -0.000000034858 - 0.000000000000 5.513157056278 0.000000000000 - -0.000000034858 0.000000000000 5.220958853548 + 0.292198202625 0.000000000000 -0.000000034861 + 0.000000000000 5.513157054828 0.000000000000 + -0.000000034861 0.000000000000 5.220958852203 Mulliken analysis of the total density -------------------------------------- @@ -173447,17 +174327,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.410484 0.000000 0.598594 2 2 0 0 -1.974267 0.000000 5.180422 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.261921 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.169000 0.000000 0.297004 NWChem Property Module @@ -173472,19 +174352,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4104844987 A.U. + Dipole moment 0.4104844986 A.U. DMX -0.0000000121 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4104844987 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4104844986 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4104844987 A.U. + Total dipole 0.4104844986 A.U. - Dipole moment 1.0433554109 Debye(s) + Dipole moment 1.0433554108 Debye(s) DMX -0.0000000308 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0433554109 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0433554108 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.0433554109 DEBYE(S) + Total dipole 1.0433554108 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -173502,8 +174382,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -173517,7 +174397,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 98.1s + Forming initial guess at 190.8s Loading old vectors from job with title : @@ -173525,7 +174405,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 98.1s + Starting SCF solution at 190.8s @@ -173540,88 +174420,88 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9596221662 1.26D-01 5.83D-02 92.0 - 2 -75.9607713168 1.07D-02 5.70D-03 92.0 - 3 -75.9607891854 5.21D-05 2.81D-05 92.0 - 4 -75.9607891855 2.35D-08 1.15D-08 92.1 + 1 -75.9596221662 1.26D-01 5.83D-02 187.2 + 2 -75.9607713168 1.07D-02 5.70D-03 187.3 + 3 -75.9607891853 5.21D-05 2.81D-05 187.4 + 4 -75.9607891855 2.35D-08 1.15D-08 187.5 Final RHF results ------------------ - Total SCF energy = -75.960789185545 - One-electron energy = -124.134295610390 - Two-electron energy = 38.442942029122 - Nuclear repulsion energy = 9.730564395724 + Total SCF energy = -75.960789185519 + One-electron energy = -124.134295612931 + Two-electron energy = 38.442942030160 + Nuclear repulsion energy = 9.730564397252 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5150 - 2 -1.3335 - 3 -0.8082 - 4 -0.4876 - 5 -0.4800 - 6 0.2165 - 7 0.3137 - 8 0.9165 - 9 1.1827 - 10 1.1827 - 11 1.3906 - 12 1.4302 - 13 1.5677 - 14 1.9817 - 15 2.1109 + 1 -20.5150 + 2 -1.3335 + 3 -0.8082 + 4 -0.4876 + 5 -0.4800 + 6 0.2165 + 7 0.3137 + 8 0.9165 + 9 1.1827 + 10 1.1827 + 11 1.3906 + 12 1.4302 + 13 1.5677 + 14 1.9817 + 15 2.1109 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.333525D+00 - MO Center= 7.1D-09, 4.7D-15, 1.2D-02, r^2= 5.2D-01 + MO Center= 7.1D-09, 1.4D-14, 1.2D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477520 1 O s 6 0.436334 1 O s 1 -0.212766 1 O s Vector 3 Occ=2.000000D+00 E=-8.081900D-01 - MO Center= -8.4D-09, 1.2D-14, -2.2D-03, r^2= 7.4D-01 + MO Center= -8.4D-09, 3.1D-15, -2.2D-03, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.509122 1 O px 7 0.258183 1 O px - 18 0.256063 3 H s 16 -0.256063 2 H s + 16 -0.256063 2 H s 18 0.256063 3 H s Vector 4 Occ=2.000000D+00 E=-4.875659D-01 - MO Center= 2.4D-10, 1.8D-14, 1.3D-01, r^2= 6.2D-01 + MO Center= 2.4D-10, -5.6D-15, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.618941 1 O pz 9 0.506204 1 O pz Vector 5 Occ=2.000000D+00 E=-4.799716D-01 - MO Center= 9.8D-10, 6.4D-14, 6.1D-02, r^2= 6.1D-01 + MO Center= 9.8D-10, 4.1D-14, 6.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.630218 1 O py 8 0.522100 1 O py Vector 6 Occ=0.000000D+00 E= 2.164746D-01 - MO Center= -5.0D-08, -2.2D-14, -1.5D-01, r^2= 3.0D+00 + MO Center= -5.0D-08, -1.2D-14, -1.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.641876 1 O s 17 -1.097135 2 H s 19 -1.097135 3 H s 9 -0.181321 1 O pz Vector 7 Occ=0.000000D+00 E= 3.136506D-01 - MO Center= 5.2D-08, -6.3D-17, -2.0D-01, r^2= 3.5D+00 + MO Center= 5.2D-08, 5.5D-17, -2.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.486515 3 H s 17 -1.486515 2 H s + 17 -1.486515 2 H s 19 1.486515 3 H s 7 -0.980645 1 O px 3 -0.274696 1 O px Vector 8 Occ=0.000000D+00 E= 9.164900D-01 - MO Center= -2.9D-08, -2.6D-14, -1.7D-01, r^2= 1.2D+00 + MO Center= -2.9D-08, -1.7D-14, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.817864 2 H s 18 0.817864 3 H s @@ -173630,20 +174510,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.199255 1 O pz Vector 9 Occ=0.000000D+00 E= 1.182707D+00 - MO Center= 5.1D-10, -3.9D-11, 6.9D-02, r^2= 1.1D+00 + MO Center= 5.1D-10, -4.5D-11, 6.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031181 1 O py 4 -0.968939 1 O py Vector 10 Occ=0.000000D+00 E= 1.182724D+00 - MO Center= -1.6D-09, 3.9D-11, 2.8D-01, r^2= 1.1D+00 + MO Center= -1.6D-09, 4.5D-11, 2.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.001177 1 O pz 5 -0.952868 1 O pz 6 0.547127 1 O s 2 -0.262817 1 O s Vector 11 Occ=0.000000D+00 E= 1.390551D+00 - MO Center= -1.3D-07, 7.6D-14, -1.4D-01, r^2= 1.9D+00 + MO Center= -1.3D-07, 2.9D-14, -1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.016648 1 O s 2 -1.729601 1 O s @@ -173653,31 +174533,31 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.201159 1 O pz Vector 12 Occ=0.000000D+00 E= 1.430161D+00 - MO Center= 1.5D-07, -7.4D-16, -4.3D-02, r^2= 1.3D+00 + MO Center= 1.5D-07, -7.2D-16, -4.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.053027 1 O px 3 -1.033639 1 O px - 19 -0.922415 3 H s 17 0.922415 2 H s - 18 0.488038 3 H s 16 -0.488038 2 H s + 17 0.922415 2 H s 19 -0.922415 3 H s + 16 -0.488038 2 H s 18 0.488038 3 H s 12 -0.221230 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.567679D+00 - MO Center= -1.1D-09, -4.9D-15, 3.4D-01, r^2= 1.1D+00 + MO Center= -1.1D-09, 5.0D-16, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.987455 1 O px 18 -0.837044 3 H s - 16 0.837044 2 H s 12 0.720068 1 O dxz - 19 -0.571001 3 H s 17 0.571001 2 H s + 7 1.987455 1 O px 16 0.837044 2 H s + 18 -0.837044 3 H s 12 0.720068 1 O dxz + 17 0.571001 2 H s 19 -0.571001 3 H s 3 -0.344385 1 O px Vector 14 Occ=0.000000D+00 E= 1.981701D+00 - MO Center= 4.7D-10, -9.0D-15, 7.0D-02, r^2= 6.1D-01 + MO Center= 4.7D-10, -1.7D-15, 7.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.110855D+00 - MO Center= 5.9D-10, -8.4D-15, 8.0D-02, r^2= 6.1D-01 + MO Center= 5.9D-10, -3.0D-16, 8.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.888181 1 O dzz 13 -0.842103 1 O dyy @@ -173689,9 +174569,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.184587665623 0.000000000000 -0.000000031290 - 0.000000000000 5.778920109910 0.000000000000 - -0.000000031290 0.000000000000 5.594332444287 + 0.184587665545 0.000000000000 -0.000000031293 + 0.000000000000 5.778920108096 0.000000000000 + -0.000000031293 0.000000000000 5.594332442551 Mulliken analysis of the total density -------------------------------------- @@ -173707,17 +174587,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.332063 0.000000 0.671618 2 2 0 0 -1.761035 0.000000 5.550897 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.299596 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.254506 0.000000 0.210095 NWChem Property Module @@ -173734,17 +174614,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.3320626788 A.U. DMX -0.0000000120 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.3320626788 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.3320626788 A.U. - Dipole moment 0.8440255206 Debye(s) + Dipole moment 0.8440255205 Debye(s) DMX -0.0000000305 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8440255206 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8440255205 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.8440255206 DEBYE(S) + Total dipole 0.8440255205 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -173762,8 +174642,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -173777,7 +174657,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 98.2s + Forming initial guess at 191.1s Loading old vectors from job with title : @@ -173785,7 +174665,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 98.2s + Starting SCF solution at 191.1s @@ -173800,66 +174680,66 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7385534924 1.56D+00 9.63D-01 92.1 - 2 -75.9045878221 5.66D-01 2.46D-01 92.1 - 3 -75.9255558378 2.09D-01 1.05D-01 92.1 - 4 -75.9284189268 5.32D-02 2.31D-02 92.1 - 5 -75.9287626068 1.47D-03 6.62D-04 92.2 - 6 -75.9287628400 9.21D-07 6.08D-07 92.2 + 1 -75.7385534924 1.56D+00 9.63D-01 187.5 + 2 -75.9045878221 5.66D-01 2.46D-01 187.5 + 3 -75.9255558378 2.09D-01 1.05D-01 187.6 + 4 -75.9284189268 5.32D-02 2.31D-02 187.6 + 5 -75.9287626068 1.47D-03 6.62D-04 187.6 + 6 -75.9287628400 9.21D-07 6.08D-07 187.8 Final RHF results ------------------ - Total SCF energy = -75.928762839994 - One-electron energy = -123.029074004636 - Two-electron energy = 37.760800424374 - Nuclear repulsion energy = 9.339510740268 + Total SCF energy = -75.928762840018 + One-electron energy = -123.029074002503 + Two-electron energy = 37.760800423448 + Nuclear repulsion energy = 9.339510739037 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5797 - 2 -1.3944 - 3 -0.6761 - 4 -0.5915 - 5 -0.5122 - 6 0.1801 - 7 0.3030 - 8 1.0111 - 9 1.0581 - 10 1.1195 - 11 1.1579 - 12 1.3506 - 13 1.4021 - 14 2.0165 - 15 2.0562 + 1 -20.5797 + 2 -1.3944 + 3 -0.6761 + 4 -0.5915 + 5 -0.5122 + 6 0.1801 + 7 0.3030 + 8 1.0111 + 9 1.0581 + 10 1.1195 + 11 1.1579 + 12 1.3506 + 13 1.4021 + 14 2.0165 + 15 2.0562 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.394357D+00 - MO Center= 3.7D-09, 8.5D-15, -1.5D-01, r^2= 4.8D-01 + MO Center= 3.7D-09, 1.4D-14, -1.5D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.453551 1 O s 6 0.403145 1 O s - 1 -0.199282 1 O s 18 0.157071 3 H s - 16 0.157071 2 H s + 1 -0.199282 1 O s 16 0.157071 2 H s + 18 0.157071 3 H s Vector 3 Occ=2.000000D+00 E=-6.760706D-01 - MO Center= -1.3D-09, 1.3D-15, 1.2D-01, r^2= 7.5D-01 + MO Center= -1.3D-09, -2.9D-15, 1.2D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.469159 1 O pz 6 0.455865 1 O s 9 0.280796 1 O pz 2 0.239201 1 O s - 18 -0.205729 3 H s 16 -0.205729 2 H s + 16 -0.205729 2 H s 18 -0.205729 3 H s Vector 4 Occ=2.000000D+00 E=-5.914579D-01 - MO Center= -8.3D-09, 1.4D-14, -6.3D-02, r^2= 7.4D-01 + MO Center= -8.3D-09, 3.6D-15, -6.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.560396 1 O px 7 0.368007 1 O px @@ -173867,13 +174747,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.187167 2 H s 18 0.187167 3 H s Vector 5 Occ=2.000000D+00 E=-5.121906D-01 - MO Center= 1.3D-09, 6.8D-14, 1.2D-01, r^2= 6.0D-01 + MO Center= 1.3D-09, 3.6D-14, 1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644256 1 O py 8 0.505948 1 O py Vector 6 Occ=0.000000D+00 E= 1.801182D-01 - MO Center= -3.0D-08, -2.1D-14, -9.4D-01, r^2= 1.9D+00 + MO Center= -3.0D-08, -9.9D-15, -9.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.198990 1 O s 17 -0.910805 2 H s @@ -173881,14 +174761,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.291919 1 O pz Vector 7 Occ=0.000000D+00 E= 3.029867D-01 - MO Center= 3.2D-08, -6.8D-18, -8.0D-01, r^2= 2.3D+00 + MO Center= 3.2D-08, 1.8D-16, -8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.834473 3 H s 17 -1.834473 2 H s + 17 -1.834473 2 H s 19 1.834473 3 H s 7 -0.693369 1 O px 3 -0.313928 1 O px Vector 8 Occ=0.000000D+00 E= 1.011123D+00 - MO Center= -1.6D-07, -2.8D-16, -3.5D-01, r^2= 1.4D+00 + MO Center= -1.6D-07, 2.1D-16, -3.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.858563 2 H s 18 -0.858562 3 H s @@ -173896,57 +174776,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.435787 1 O px 12 0.345730 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.058121D+00 - MO Center= 8.9D-08, -7.8D-15, -3.1D-01, r^2= 1.5D+00 + MO Center= 8.9D-08, -3.7D-15, -3.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.189038 1 O s 18 0.769063 3 H s - 16 0.769063 2 H s 2 -0.742855 1 O s - 19 -0.548002 3 H s 17 -0.548001 2 H s + 6 1.189038 1 O s 16 0.769063 2 H s + 18 0.769063 3 H s 2 -0.742855 1 O s + 17 -0.548001 2 H s 19 -0.548002 3 H s 9 0.406838 1 O pz 13 -0.331805 1 O dyy 10 -0.262397 1 O dxx 5 0.247319 1 O pz Vector 10 Occ=0.000000D+00 E= 1.119532D+00 - MO Center= 4.0D-08, -3.5D-13, 4.8D-01, r^2= 1.0D+00 + MO Center= 4.0D-08, -2.3D-13, 4.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.812121 1 O s 2 -0.857472 1 O s 5 -0.764485 1 O pz 9 0.424631 1 O pz 15 -0.419269 1 O dzz 10 -0.299714 1 O dxx - 13 -0.267969 1 O dyy 18 -0.257583 3 H s - 16 -0.257583 2 H s + 13 -0.267969 1 O dyy 16 -0.257583 2 H s + 18 -0.257583 3 H s Vector 11 Occ=0.000000D+00 E= 1.157937D+00 - MO Center= 1.1D-09, 2.7D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.1D-09, 1.7D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038289 1 O py 4 -0.959642 1 O py Vector 12 Occ=0.000000D+00 E= 1.350566D+00 - MO Center= -1.8D-08, -1.9D-15, 1.6D-02, r^2= 1.4D+00 + MO Center= -1.8D-08, -1.1D-15, 1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.350596 1 O px 17 1.174073 2 H s 19 -1.174073 3 H s 3 -0.997631 1 O px - 18 0.228639 3 H s 16 -0.228639 2 H s + 16 -0.228639 2 H s 18 0.228639 3 H s Vector 13 Occ=0.000000D+00 E= 1.402087D+00 - MO Center= 3.3D-08, 4.4D-14, -1.6D-01, r^2= 1.4D+00 + MO Center= 3.3D-08, 2.1D-14, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.936760 1 O s 9 -1.562649 1 O pz 2 -1.144160 1 O s 5 0.654743 1 O pz - 19 -0.634816 3 H s 17 -0.634816 2 H s + 17 -0.634816 2 H s 19 -0.634816 3 H s 15 -0.544881 1 O dzz 16 -0.361710 2 H s 18 -0.361710 3 H s 10 -0.289977 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.016542D+00 - MO Center= 8.5D-10, -8.1D-15, 1.8D-01, r^2= 6.1D-01 + MO Center= 8.5D-10, 4.0D-17, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729919 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.056228D+00 - MO Center= 9.5D-10, -9.8D-16, 1.4D-01, r^2= 6.1D-01 + MO Center= 9.5D-10, 1.8D-16, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.998944 1 O dxx 13 -0.633206 1 O dyy @@ -173955,13 +174835,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.610367609281 0.000000000000 -0.000000081704 - 0.000000000000 6.135961346581 0.000000000000 - -0.000000081704 0.000000000000 1.525593737300 + 4.610367610355 0.000000000000 -0.000000081706 + 0.000000000000 6.135961348180 0.000000000000 + -0.000000081706 0.000000000000 1.525593737826 Mulliken analysis of the total density -------------------------------------- @@ -173977,17 +174857,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.129576 0.000000 -0.459153 2 2 0 0 -4.655274 0.000000 1.513749 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.380793 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.356753 0.000000 4.141923 NWChem Property Module @@ -174000,21 +174880,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1295758877 A.U. DMX -0.0000000051 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1295758877 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1295758877 A.U. - Dipole moment 2.8711172243 Debye(s) + Dipole moment 2.8711172244 Debye(s) DMX -0.0000000128 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8711172243 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8711172244 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8711172243 DEBYE(S) + Total dipole 2.8711172244 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -174032,8 +174912,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -174047,7 +174927,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 98.4s + Forming initial guess at 191.4s Loading old vectors from job with title : @@ -174055,7 +174935,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 98.4s + Starting SCF solution at 191.4s @@ -174070,64 +174950,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9435534661 1.51D-01 8.01D-02 92.3 - 2 -75.9455636766 1.26D-02 6.55D-03 92.3 - 3 -75.9455857501 4.49D-05 3.48D-05 92.3 - 4 -75.9455857503 7.75D-08 4.36D-08 92.4 + 1 -75.9435534661 1.51D-01 8.01D-02 187.8 + 2 -75.9455636766 1.26D-02 6.55D-03 187.8 + 3 -75.9455857501 4.49D-05 3.48D-05 187.9 + 4 -75.9455857503 7.75D-08 4.36D-08 188.0 Final RHF results ------------------ - Total SCF energy = -75.945585750263 - One-electron energy = -123.397688724567 - Two-electron energy = 37.932740832927 - Nuclear repulsion energy = 9.519362141377 + Total SCF energy = -75.945585750278 + One-electron energy = -123.397688722561 + Two-electron energy = 37.932740832049 + Nuclear repulsion energy = 9.519362140233 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5735 - 2 -1.4003 - 3 -0.6663 - 4 -0.6138 - 5 -0.5122 - 6 0.1888 - 7 0.3089 - 8 0.9918 - 9 1.1028 - 10 1.1591 - 11 1.1613 - 12 1.3623 - 13 1.4242 - 14 2.0166 - 15 2.0381 + 1 -20.5735 + 2 -1.4003 + 3 -0.6663 + 4 -0.6138 + 5 -0.5122 + 6 0.1888 + 7 0.3089 + 8 0.9918 + 9 1.1028 + 10 1.1591 + 11 1.1613 + 12 1.3623 + 13 1.4242 + 14 2.0166 + 15 2.0381 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.400303D+00 - MO Center= 4.4D-09, 8.3D-15, -1.4D-01, r^2= 4.8D-01 + MO Center= 4.4D-09, 1.4D-14, -1.4D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.455895 1 O s 6 0.398078 1 O s - 1 -0.200102 1 O s 18 0.156636 3 H s - 16 0.156636 2 H s + 1 -0.200102 1 O s 16 0.156636 2 H s + 18 0.156636 3 H s Vector 3 Occ=2.000000D+00 E=-6.663180D-01 - MO Center= -5.7D-10, 4.3D-15, 1.6D-01, r^2= 7.2D-01 + MO Center= -5.7D-10, -9.4D-17, 1.6D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.488428 1 O pz 6 0.443120 1 O s 9 0.299926 1 O pz 2 0.231851 1 O s - 18 -0.190949 3 H s 16 -0.190949 2 H s + 16 -0.190949 2 H s 18 -0.190949 3 H s Vector 4 Occ=2.000000D+00 E=-6.138205D-01 - MO Center= -9.5D-09, 1.4D-14, -7.8D-02, r^2= 7.4D-01 + MO Center= -9.5D-09, 3.5D-15, -7.8D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.551712 1 O px 7 0.354056 1 O px @@ -174135,13 +175015,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.178877 2 H s 19 0.178877 3 H s Vector 5 Occ=2.000000D+00 E=-5.121599D-01 - MO Center= 1.3D-09, 6.5D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 1.3D-09, 3.2D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643153 1 O py 8 0.507096 1 O py Vector 6 Occ=0.000000D+00 E= 1.888399D-01 - MO Center= -2.9D-08, -2.3D-14, -9.3D-01, r^2= 2.0D+00 + MO Center= -2.9D-08, -1.1D-14, -9.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.276734 1 O s 17 -0.950777 2 H s @@ -174149,14 +175029,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.270285 1 O pz Vector 7 Occ=0.000000D+00 E= 3.088576D-01 - MO Center= 3.1D-08, -4.7D-17, -7.8D-01, r^2= 2.3D+00 + MO Center= 3.1D-08, 1.3D-16, -7.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.784448 3 H s 17 -1.784448 2 H s + 17 -1.784448 2 H s 19 1.784448 3 H s 7 -0.726966 1 O px 3 -0.317607 1 O px Vector 8 Occ=0.000000D+00 E= 9.917950D-01 - MO Center= -7.0D-08, -4.0D-16, -2.8D-01, r^2= 1.4D+00 + MO Center= -7.0D-08, 1.8D-16, -2.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.841571 2 H s 18 -0.841571 3 H s @@ -174164,56 +175044,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.498167 1 O px 12 0.324125 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.102835D+00 - MO Center= -2.0D-08, -1.5D-13, 4.2D-01, r^2= 1.6D+00 + MO Center= -2.0D-08, -7.9D-14, 4.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.063650 1 O s 2 -1.122517 1 O s 9 0.609824 1 O pz 13 -0.435674 1 O dyy - 18 0.426722 3 H s 16 0.426722 2 H s - 19 -0.423744 3 H s 17 -0.423744 2 H s + 16 0.426722 2 H s 18 0.426722 3 H s + 17 -0.423744 2 H s 19 -0.423744 3 H s 10 -0.388147 1 O dxx 5 -0.322845 1 O pz Vector 10 Occ=0.000000D+00 E= 1.159107D+00 - MO Center= 1.0D-09, -5.3D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.0D-09, -6.1D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037766 1 O py 4 -0.960365 1 O py Vector 11 Occ=0.000000D+00 E= 1.161292D+00 - MO Center= 5.0D-08, 5.9D-13, -2.2D-01, r^2= 9.7D-01 + MO Center= 5.0D-08, 6.3D-13, -2.2D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.803903 1 O pz 18 0.667598 3 H s - 16 0.667598 2 H s 19 -0.384450 3 H s - 17 -0.384450 2 H s 6 -0.303697 1 O s + 5 0.803903 1 O pz 16 0.667598 2 H s + 18 0.667598 3 H s 17 -0.384450 2 H s + 19 -0.384450 3 H s 6 -0.303697 1 O s 15 0.247564 1 O dzz 9 -0.205542 1 O pz Vector 12 Occ=0.000000D+00 E= 1.362295D+00 - MO Center= 2.1D-09, -1.8D-15, 5.8D-03, r^2= 1.4D+00 + MO Center= 2.1D-09, -9.7D-16, 5.8D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.369932 1 O px 19 -1.155724 3 H s - 17 1.155724 2 H s 3 -1.006502 1 O px - 18 0.223859 3 H s 16 -0.223859 2 H s + 7 1.369932 1 O px 17 1.155724 2 H s + 19 -1.155724 3 H s 3 -1.006502 1 O px + 16 -0.223859 2 H s 18 0.223859 3 H s Vector 13 Occ=0.000000D+00 E= 1.424225D+00 - MO Center= 1.9D-08, 4.6D-14, -1.6D-01, r^2= 1.4D+00 + MO Center= 1.9D-08, 2.4D-14, -1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.131354 1 O s 9 -1.561140 1 O pz - 2 -1.187769 1 O s 19 -0.658132 3 H s - 17 -0.658132 2 H s 15 -0.583448 1 O dzz + 2 -1.187769 1 O s 17 -0.658132 2 H s + 19 -0.658132 3 H s 15 -0.583448 1 O dzz 5 0.564430 1 O pz 16 -0.435151 2 H s 18 -0.435151 3 H s 10 -0.315645 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.016599D+00 - MO Center= 6.4D-10, -8.5D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 6.4D-10, 1.7D-16, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729900 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.038074D+00 - MO Center= 9.1D-10, -4.5D-16, 1.4D-01, r^2= 6.1D-01 + MO Center= 9.1D-10, -2.5D-16, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.014248 1 O dxx 13 -0.554746 1 O dyy @@ -174222,13 +175102,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.146353644689 0.000000000000 -0.000000076460 - 0.000000000000 5.876740342961 0.000000000000 - -0.000000076460 0.000000000000 1.730386698272 + 4.146353645737 0.000000000000 -0.000000076462 + 0.000000000000 5.876740344377 0.000000000000 + -0.000000076462 0.000000000000 1.730386698640 Mulliken analysis of the total density -------------------------------------- @@ -174244,17 +175124,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.104242 0.000000 -0.386129 2 2 0 0 -4.473272 0.000000 1.716952 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.354404 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.503445 0.000000 3.721005 NWChem Property Module @@ -174267,21 +175147,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.1042422061 A.U. + Dipole moment 1.1042422062 A.U. DMX -0.0000000048 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1042422061 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1042422062 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.1042422061 A.U. + Total dipole 1.1042422062 A.U. - Dipole moment 2.8067249420 Debye(s) + Dipole moment 2.8067249421 Debye(s) DMX -0.0000000121 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8067249420 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8067249421 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8067249420 DEBYE(S) + Total dipole 2.8067249421 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -174299,8 +175179,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -174314,7 +175194,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 98.5s + Forming initial guess at 191.6s Loading old vectors from job with title : @@ -174322,7 +175202,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 98.5s + Starting SCF solution at 191.6s @@ -174337,64 +175217,64 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9581439009 1.40D-01 7.84D-02 92.4 - 2 -75.9597958327 1.01D-02 5.27D-03 92.4 - 3 -75.9598090502 3.44D-05 2.42D-05 92.5 - 4 -75.9598090503 8.10D-08 4.46D-08 92.5 + 1 -75.9581439009 1.40D-01 7.84D-02 188.1 + 2 -75.9597958327 1.01D-02 5.27D-03 188.1 + 3 -75.9598090502 3.44D-05 2.42D-05 188.2 + 4 -75.9598090503 8.10D-08 4.46D-08 188.3 Final RHF results ------------------ - Total SCF energy = -75.959809050274 - One-electron energy = -123.741667397629 - Two-electron energy = 38.092573083541 - Nuclear repulsion energy = 9.689285263814 + Total SCF energy = -75.959809050283 + One-electron energy = -123.741667395814 + Two-electron energy = 38.092573082743 + Nuclear repulsion energy = 9.689285262789 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5675 - 2 -1.4046 - 3 -0.6562 - 4 -0.6380 - 5 -0.5120 - 6 0.1973 - 7 0.3145 - 8 0.9817 - 9 1.1128 - 10 1.1603 - 11 1.2249 - 12 1.3742 - 13 1.4516 - 14 2.0160 - 15 2.0182 + 1 -20.5675 + 2 -1.4046 + 3 -0.6562 + 4 -0.6380 + 5 -0.5120 + 6 0.1973 + 7 0.3145 + 8 0.9817 + 9 1.1128 + 10 1.1603 + 11 1.2249 + 12 1.3742 + 13 1.4516 + 14 2.0160 + 15 2.0182 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.404612D+00 - MO Center= 5.1D-09, 7.9D-15, -1.4D-01, r^2= 4.7D-01 + MO Center= 5.1D-09, 1.4D-14, -1.4D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.458822 1 O s 6 0.393080 1 O s - 1 -0.201086 1 O s 18 0.156666 3 H s - 16 0.156666 2 H s + 1 -0.201086 1 O s 16 0.156666 2 H s + 18 0.156666 3 H s Vector 3 Occ=2.000000D+00 E=-6.561996D-01 - MO Center= 1.7D-09, 4.4D-15, 1.8D-01, r^2= 6.9D-01 + MO Center= 1.7D-09, -6.9D-18, 1.8D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.505144 1 O pz 6 0.428943 1 O s 9 0.317917 1 O pz 2 0.223939 1 O s - 18 -0.178102 3 H s 16 -0.178102 2 H s + 16 -0.178102 2 H s 18 -0.178102 3 H s Vector 4 Occ=2.000000D+00 E=-6.379736D-01 - MO Center= -1.2D-08, 1.4D-14, -8.8D-02, r^2= 7.3D-01 + MO Center= -1.2D-08, 3.4D-15, -8.8D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.544751 1 O px 7 0.340935 1 O px @@ -174402,13 +175282,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.161149 2 H s 19 0.161149 3 H s Vector 5 Occ=2.000000D+00 E=-5.119830D-01 - MO Center= 1.3D-09, 6.5D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 1.3D-09, 3.2D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642240 1 O py 8 0.508069 1 O py Vector 6 Occ=0.000000D+00 E= 1.972817D-01 - MO Center= -2.8D-08, -2.4D-14, -9.1D-01, r^2= 2.1D+00 + MO Center= -2.8D-08, -1.2D-14, -9.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.350987 1 O s 17 -0.988231 2 H s @@ -174416,14 +175296,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.250792 1 O pz Vector 7 Occ=0.000000D+00 E= 3.144918D-01 - MO Center= 3.0D-08, -3.8D-17, -7.6D-01, r^2= 2.4D+00 + MO Center= 3.0D-08, 1.6D-16, -7.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.745959 3 H s 17 -1.745959 2 H s + 17 -1.745959 2 H s 19 1.745959 3 H s 7 -0.757329 1 O px 3 -0.318403 1 O px Vector 8 Occ=0.000000D+00 E= 9.817009D-01 - MO Center= -5.2D-08, -4.5D-16, -2.1D-01, r^2= 1.4D+00 + MO Center= -5.2D-08, 2.3D-16, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.829252 2 H s 18 -0.829252 3 H s @@ -174431,58 +175311,58 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.574619 1 O px 12 0.305420 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.112765D+00 - MO Center= -1.1D-08, -2.0D-13, 6.0D-01, r^2= 1.3D+00 + MO Center= -1.1D-08, -1.1D-13, 6.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.003025 1 O s 2 -1.064773 1 O s 9 0.687410 1 O pz 5 -0.531607 1 O pz 13 -0.398578 1 O dyy 10 -0.369206 1 O dxx 15 -0.355643 1 O dzz 17 -0.308931 2 H s - 19 -0.308931 3 H s 18 0.265718 3 H s + 19 -0.308931 3 H s 16 0.265717 2 H s Vector 10 Occ=0.000000D+00 E= 1.160267D+00 - MO Center= 9.7D-10, 1.4D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 9.7D-10, 6.6D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037348 1 O py 4 -0.960959 1 O py Vector 11 Occ=0.000000D+00 E= 1.224942D+00 - MO Center= 1.1D-08, -2.3D-14, -4.1D-01, r^2= 9.3D-01 + MO Center= 1.1D-08, -1.1D-14, -4.1D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.756051 1 O pz 18 0.704607 3 H s - 16 0.704607 2 H s 6 0.605616 1 O s + 5 0.756051 1 O pz 16 0.704607 2 H s + 18 0.704607 3 H s 6 0.605616 1 O s 17 -0.542578 2 H s 19 -0.542578 3 H s 2 -0.430891 1 O s 13 -0.250655 1 O dyy 9 -0.229628 1 O pz Vector 12 Occ=0.000000D+00 E= 1.374197D+00 - MO Center= 2.8D-08, -1.9D-15, -7.0D-03, r^2= 1.4D+00 + MO Center= 2.8D-08, -8.5D-16, -7.0D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.388275 1 O px 19 -1.143790 3 H s - 17 1.143790 2 H s 3 -1.014886 1 O px - 18 0.222485 3 H s 16 -0.222485 2 H s + 7 1.388275 1 O px 17 1.143790 2 H s + 19 -1.143790 3 H s 3 -1.014886 1 O px + 16 -0.222485 2 H s 18 0.222485 3 H s Vector 13 Occ=0.000000D+00 E= 1.451556D+00 - MO Center= 5.3D-09, 4.1D-14, -1.5D-01, r^2= 1.4D+00 + MO Center= 5.3D-09, 2.2D-14, -1.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.259871 1 O s 9 -1.532788 1 O pz - 2 -1.195553 1 O s 19 -0.660610 3 H s - 17 -0.660610 2 H s 15 -0.610405 1 O dzz + 2 -1.195553 1 O s 17 -0.660610 2 H s + 19 -0.660610 3 H s 15 -0.610405 1 O dzz 16 -0.522059 2 H s 18 -0.522059 3 H s 5 0.456288 1 O pz 10 -0.347456 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.015967D+00 - MO Center= 9.1D-10, 6.8D-16, 1.3D-01, r^2= 6.1D-01 + MO Center= 9.1D-10, -1.1D-16, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.018298 1 O dxx 15 -0.510927 1 O dzz 13 -0.451183 1 O dyy 6 -0.184427 1 O s Vector 15 Occ=0.000000D+00 E= 2.018221D+00 - MO Center= 3.7D-10, -9.6D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 3.7D-10, 3.6D-16, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.729929 1 O dyz @@ -174490,13 +175370,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.706944815542 0.000000000000 -0.000000071353 - 0.000000000000 5.655018200572 0.000000000000 - -0.000000071353 0.000000000000 1.948073385030 + 3.706944816561 0.000000000000 -0.000000071354 + 0.000000000000 5.655018201778 0.000000000000 + -0.000000071354 0.000000000000 1.948073385217 Mulliken analysis of the total density -------------------------------------- @@ -174512,17 +175392,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.071144 0.000000 -0.313105 2 2 0 0 -4.278950 0.000000 1.932948 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.326049 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.653192 0.000000 3.323146 NWChem Property Module @@ -174535,21 +175415,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0711442535 A.U. + Dipole moment 1.0711442536 A.U. DMX -0.0000000047 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0711442535 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0711442536 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0711442535 A.U. + Total dipole 1.0711442536 A.U. - Dipole moment 2.7225977019 Debye(s) + Dipole moment 2.7225977021 Debye(s) DMX -0.0000000121 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7225977019 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.7225977021 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7225977019 DEBYE(S) + Total dipole 2.7225977021 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -174567,8 +175447,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -174582,7 +175462,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 98.7s + Forming initial guess at 191.9s Loading old vectors from job with title : @@ -174590,7 +175470,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 98.7s + Starting SCF solution at 191.9s @@ -174605,63 +175485,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9698513142 1.29D-01 7.51D-02 92.5 - 2 -75.9711966563 7.94D-03 4.16D-03 92.6 - 3 -75.9712044147 2.53D-05 1.53D-05 92.6 - 4 -75.9712044148 7.53D-08 4.06D-08 92.6 + 1 -75.9698513142 1.29D-01 7.51D-02 188.3 + 2 -75.9711966563 7.94D-03 4.16D-03 188.4 + 3 -75.9712044148 2.53D-05 1.53D-05 188.5 + 4 -75.9712044148 7.53D-08 4.06D-08 188.6 Final RHF results ------------------ - Total SCF energy = -75.971204414800 - One-electron energy = -124.052700575820 - Two-electron energy = 38.237246114707 - Nuclear repulsion energy = 9.844250046314 + Total SCF energy = -75.971204414821 + One-electron energy = -124.052700574767 + Two-electron energy = 38.237246114252 + Nuclear repulsion energy = 9.844250045694 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5617 - 2 -1.4072 - 3 -0.6631 - 4 -0.6454 - 5 -0.5116 - 6 0.2052 - 7 0.3194 - 8 0.9801 - 9 1.1177 - 10 1.1614 - 11 1.2770 - 12 1.3860 - 13 1.4792 - 14 1.9919 - 15 2.0214 + 1 -20.5617 + 2 -1.4072 + 3 -0.6631 + 4 -0.6454 + 5 -0.5116 + 6 0.2052 + 7 0.3194 + 8 0.9801 + 9 1.1177 + 10 1.1614 + 11 1.2770 + 12 1.3860 + 13 1.4792 + 14 1.9919 + 15 2.0214 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.407240D+00 - MO Center= 5.7D-09, 7.5D-15, -1.3D-01, r^2= 4.7D-01 + MO Center= 5.7D-09, 1.3D-14, -1.3D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.462061 1 O s 6 0.388598 1 O s - 1 -0.202197 1 O s 18 0.156987 3 H s - 16 0.156987 2 H s + 1 -0.202197 1 O s 16 0.156987 2 H s + 18 0.156987 3 H s Vector 3 Occ=2.000000D+00 E=-6.631371D-01 - MO Center= -6.4D-09, 1.3D-14, -9.5D-02, r^2= 7.2D-01 + MO Center= -6.4D-09, 3.4D-15, -9.5D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.539299 1 O px 7 0.328670 1 O px - 18 0.218010 3 H s 16 -0.218010 2 H s + 16 -0.218010 2 H s 18 0.218010 3 H s Vector 4 Occ=2.000000D+00 E=-6.454362D-01 - MO Center= -4.3D-09, 4.5D-15, 2.0D-01, r^2= 6.7D-01 + MO Center= -4.3D-09, 3.0D-17, 2.0D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.519739 1 O pz 6 0.414003 1 O s @@ -174669,13 +175549,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.167233 2 H s 18 -0.167233 3 H s Vector 5 Occ=2.000000D+00 E=-5.115810D-01 - MO Center= 1.3D-09, 6.5D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 1.3D-09, 3.2D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641465 1 O py 8 0.508919 1 O py Vector 6 Occ=0.000000D+00 E= 2.051517D-01 - MO Center= -2.7D-08, -2.5D-14, -8.9D-01, r^2= 2.2D+00 + MO Center= -2.7D-08, -1.3D-14, -8.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.420609 1 O s 17 -1.022961 2 H s @@ -174683,14 +175563,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.233380 1 O pz Vector 7 Occ=0.000000D+00 E= 3.193819D-01 - MO Center= 3.0D-08, -2.8D-17, -7.4D-01, r^2= 2.4D+00 + MO Center= 3.0D-08, 1.4D-16, -7.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.715302 3 H s 17 -1.715302 2 H s + 17 -1.715302 2 H s 19 1.715302 3 H s 7 -0.784549 1 O px 3 -0.316875 1 O px Vector 8 Occ=0.000000D+00 E= 9.800889D-01 - MO Center= -4.4D-08, -4.9D-16, -1.4D-01, r^2= 1.4D+00 + MO Center= -4.4D-08, 2.5D-16, -1.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.821374 2 H s 18 -0.821374 3 H s @@ -174698,58 +175578,58 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.525808 3 H s 12 0.290218 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.117743D+00 - MO Center= -6.4D-09, -2.0D-13, 6.3D-01, r^2= 1.2D+00 + MO Center= -6.4D-09, -1.1D-13, 6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.865929 1 O s 2 -0.994414 1 O s 9 0.749408 1 O pz 5 -0.607355 1 O pz 13 -0.370339 1 O dyy 15 -0.353291 1 O dzz - 10 -0.345398 1 O dxx 17 -0.260004 2 H s + 10 -0.345398 1 O dxx 17 -0.260005 2 H s 19 -0.260004 3 H s 16 0.229827 2 H s Vector 10 Occ=0.000000D+00 E= 1.161436D+00 - MO Center= 9.0D-10, 1.3D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 9.0D-10, 6.8D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037003 1 O py 4 -0.961459 1 O py Vector 11 Occ=0.000000D+00 E= 1.277026D+00 - MO Center= -2.3D-08, -1.2D-14, -4.5D-01, r^2= 9.7D-01 + MO Center= -2.3D-08, -9.4D-15, -4.5D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.164009 1 O s 5 0.751051 1 O pz - 2 -0.679143 1 O s 18 0.667466 3 H s - 16 0.667466 2 H s 17 -0.638453 2 H s + 2 -0.679143 1 O s 16 0.667466 2 H s + 18 0.667466 3 H s 17 -0.638453 2 H s 19 -0.638453 3 H s 9 -0.348516 1 O pz 13 -0.337472 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.386030D+00 - MO Center= 5.9D-08, -1.7D-15, -2.1D-02, r^2= 1.4D+00 + MO Center= 5.9D-08, -9.3D-16, -2.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.405736 1 O px 19 -1.135350 3 H s - 17 1.135349 2 H s 3 -1.022837 1 O px - 18 0.222824 3 H s 16 -0.222824 2 H s + 7 1.405736 1 O px 17 1.135349 2 H s + 19 -1.135350 3 H s 3 -1.022837 1 O px + 16 -0.222824 2 H s 18 0.222824 3 H s Vector 13 Occ=0.000000D+00 E= 1.479231D+00 - MO Center= -2.9D-09, 3.5D-14, -1.6D-01, r^2= 1.3D+00 + MO Center= -2.9D-09, 2.0D-14, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.320696 1 O s 9 -1.474757 1 O pz - 2 -1.174043 1 O s 19 -0.649354 3 H s - 17 -0.649354 2 H s 15 -0.606960 1 O dzz - 18 -0.603239 3 H s 16 -0.603239 2 H s + 2 -1.174043 1 O s 17 -0.649354 2 H s + 19 -0.649354 3 H s 15 -0.606960 1 O dzz + 16 -0.603239 2 H s 18 -0.603239 3 H s 10 -0.397495 1 O dxx 5 0.348424 1 O pz Vector 14 Occ=0.000000D+00 E= 1.991909D+00 - MO Center= 9.3D-10, 4.5D-16, 1.3D-01, r^2= 6.1D-01 + MO Center= 9.3D-10, -2.8D-16, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.999778 1 O dxx 15 -0.633213 1 O dzz 13 -0.318489 1 O dyy 6 -0.165175 1 O s Vector 15 Occ=0.000000D+00 E= 2.021420D+00 - MO Center= -7.9D-11, -8.9D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -7.9D-11, 3.0D-17, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730000 1 O dyz @@ -174757,13 +175637,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.292141121839 0.000000000000 -0.000000066382 - 0.000000000000 5.470794919416 0.000000000000 - -0.000000066382 0.000000000000 2.178653797576 + 3.292141122138 0.000000000000 -0.000000066383 + 0.000000000000 5.470794920103 0.000000000000 + -0.000000066383 0.000000000000 2.178653797964 Mulliken analysis of the total density -------------------------------------- @@ -174779,17 +175659,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.032783 0.000000 -0.240081 2 2 0 0 -4.078034 0.000000 2.161738 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.297964 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.802876 0.000000 2.948347 NWChem Property Module @@ -174802,18 +175682,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0327828965 A.U. DMX -0.0000000049 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0327828965 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0327828965 A.U. Dipole moment 2.6250921211 Debye(s) DMX -0.0000000126 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.6250921211 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.6250921211 DEBYE(S) @@ -174834,8 +175714,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -174849,7 +175729,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 98.8s + Forming initial guess at 192.2s Loading old vectors from job with title : @@ -174857,7 +175737,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 98.8s + Starting SCF solution at 192.2s @@ -174872,63 +175752,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9786356972 1.18D-01 6.60D-02 92.7 - 2 -75.9797282122 6.31D-03 3.27D-03 92.7 - 3 -75.9797328918 1.36D-05 7.59D-06 92.7 - 4 -75.9797328919 2.71D-08 1.68D-08 92.8 + 1 -75.9786356972 1.18D-01 6.60D-02 188.6 + 2 -75.9797282123 6.31D-03 3.27D-03 188.7 + 3 -75.9797328918 1.36D-05 7.59D-06 188.8 + 4 -75.9797328919 2.71D-08 1.68D-08 188.8 Final RHF results ------------------ - Total SCF energy = -75.979732891851 - One-electron energy = -124.322657495437 - Two-electron energy = 38.363662694209 - Nuclear repulsion energy = 9.979261909376 + Total SCF energy = -75.979732891864 + One-electron energy = -124.322657494648 + Two-electron energy = 38.363662693866 + Nuclear repulsion energy = 9.979261908918 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5562 - 2 -1.4082 - 3 -0.6885 - 4 -0.6339 - 5 -0.5109 - 6 0.2123 - 7 0.3232 - 8 0.9865 - 9 1.1217 - 10 1.1626 - 11 1.3139 - 12 1.3975 - 13 1.4970 - 14 1.9714 - 15 2.0261 + 1 -20.5562 + 2 -1.4082 + 3 -0.6885 + 4 -0.6339 + 5 -0.5109 + 6 0.2123 + 7 0.3232 + 8 0.9865 + 9 1.1217 + 10 1.1626 + 11 1.3139 + 12 1.3975 + 13 1.4970 + 14 1.9714 + 15 2.0261 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.408162D+00 - MO Center= 6.2D-09, 7.1D-15, -1.2D-01, r^2= 4.7D-01 + MO Center= 6.2D-09, 1.3D-14, -1.2D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465335 1 O s 6 0.385292 1 O s - 1 -0.203409 1 O s 18 0.157293 3 H s - 16 0.157293 2 H s + 1 -0.203409 1 O s 16 0.157293 2 H s + 18 0.157293 3 H s Vector 3 Occ=2.000000D+00 E=-6.884934D-01 - MO Center= -8.7D-09, 1.3D-14, -9.7D-02, r^2= 7.0D-01 + MO Center= -8.7D-09, 3.3D-15, -9.7D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.535081 1 O px 7 0.317222 1 O px - 18 0.225038 3 H s 16 -0.225038 2 H s + 16 -0.225038 2 H s 18 0.225038 3 H s Vector 4 Occ=2.000000D+00 E=-6.338640D-01 - MO Center= -2.1D-09, 4.8D-15, 2.1D-01, r^2= 6.5D-01 + MO Center= -2.1D-09, 1.0D-16, 2.1D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.532599 1 O pz 6 0.398669 1 O s @@ -174936,13 +175816,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.158205 2 H s 18 -0.158205 3 H s Vector 5 Occ=2.000000D+00 E=-5.109065D-01 - MO Center= 1.3D-09, 6.5D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 1.3D-09, 3.2D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640784 1 O py 8 0.509695 1 O py Vector 6 Occ=0.000000D+00 E= 2.122542D-01 - MO Center= -2.7D-08, -2.6D-14, -8.5D-01, r^2= 2.2D+00 + MO Center= -2.7D-08, -1.3D-14, -8.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.484192 1 O s 17 -1.054532 2 H s @@ -174950,14 +175830,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.217934 1 O pz Vector 7 Occ=0.000000D+00 E= 3.231995D-01 - MO Center= 2.9D-08, -5.7D-17, -7.2D-01, r^2= 2.5D+00 + MO Center= 2.9D-08, 1.2D-16, -7.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.689574 3 H s 17 -1.689574 2 H s + 17 -1.689574 2 H s 19 1.689574 3 H s 7 -0.808943 1 O px 3 -0.313622 1 O px Vector 8 Occ=0.000000D+00 E= 9.865133D-01 - MO Center= -4.0D-08, -5.1D-16, -6.5D-02, r^2= 1.4D+00 + MO Center= -4.0D-08, 3.1D-16, -6.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.817411 2 H s 18 -0.817411 3 H s @@ -174965,7 +175845,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.416295 3 H s 12 0.279783 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.121727D+00 - MO Center= -3.9D-09, -1.8D-13, 6.3D-01, r^2= 1.1D+00 + MO Center= -3.9D-09, -1.1D-13, 6.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.730169 1 O s 2 -0.931486 1 O s @@ -174975,49 +175855,49 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.230453 3 H s 16 0.224307 2 H s Vector 10 Occ=0.000000D+00 E= 1.162622D+00 - MO Center= 8.3D-10, 1.2D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 8.3D-10, 6.2D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036702 1 O py 4 -0.961898 1 O py Vector 11 Occ=0.000000D+00 E= 1.313915D+00 - MO Center= -5.8D-08, -5.7D-15, -4.6D-01, r^2= 1.0D+00 + MO Center= -5.8D-08, -6.8D-15, -4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.520662 1 O s 2 -0.833049 1 O s 5 0.739098 1 O pz 17 -0.703161 2 H s - 19 -0.703161 3 H s 18 0.638955 3 H s - 16 0.638955 2 H s 9 -0.426133 1 O pz + 19 -0.703161 3 H s 16 0.638955 2 H s + 18 0.638955 3 H s 9 -0.426133 1 O pz 13 -0.388620 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.397504D+00 - MO Center= 9.3D-08, -1.8D-15, -3.4D-02, r^2= 1.4D+00 + MO Center= 9.3D-08, -1.0D-15, -3.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.422283 1 O px 19 -1.128586 3 H s - 17 1.128586 2 H s 3 -1.030322 1 O px - 18 0.224009 3 H s 16 -0.224008 2 H s + 7 1.422283 1 O px 17 1.128586 2 H s + 19 -1.128586 3 H s 3 -1.030322 1 O px + 16 -0.224008 2 H s 18 0.224009 3 H s 12 -0.162007 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.496994D+00 - MO Center= -6.7D-09, 3.1D-14, -1.9D-01, r^2= 1.3D+00 + MO Center= -6.7D-09, 1.7D-14, -1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.375100 1 O s 9 -1.401973 1 O pz - 2 -1.160096 1 O s 18 -0.653755 3 H s - 16 -0.653755 2 H s 19 -0.648078 3 H s - 17 -0.648078 2 H s 15 -0.561220 1 O dzz + 2 -1.160096 1 O s 16 -0.653755 2 H s + 18 -0.653755 3 H s 17 -0.648078 2 H s + 19 -0.648078 3 H s 15 -0.561220 1 O dzz 10 -0.476187 1 O dxx 5 0.269716 1 O pz Vector 14 Occ=0.000000D+00 E= 1.971433D+00 - MO Center= 9.1D-10, 2.9D-16, 1.4D-01, r^2= 6.1D-01 + MO Center= 9.1D-10, -2.9D-16, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.945271 1 O dxx 15 -0.763118 1 O dzz 13 -0.158378 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.026111D+00 - MO Center= -1.3D-09, -9.0D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.3D-09, 2.7D-16, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730105 1 O dyz @@ -175025,13 +175905,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.901942563582 0.000000000000 -0.000000061547 - 0.000000000000 5.324070499492 0.000000000000 - -0.000000061547 0.000000000000 2.422127935909 + 2.901942563888 0.000000000000 -0.000000061549 + 0.000000000000 5.324070499980 0.000000000000 + -0.000000061549 0.000000000000 2.422127936092 Mulliken analysis of the total density -------------------------------------- @@ -175047,17 +175927,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.990929 0.000000 -0.167057 2 2 0 0 -3.874904 0.000000 2.403322 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.272036 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.950504 0.000000 2.596606 NWChem Property Module @@ -175070,18 +175950,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9909285589 A.U. DMX -0.0000000053 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9909285589 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9909285589 A.U. Dipole moment 2.5187082023 Debye(s) DMX -0.0000000134 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.5187082023 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.5187082023 DEBYE(S) @@ -175102,8 +175982,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -175117,7 +175997,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 99.0s + Forming initial guess at 192.5s Loading old vectors from job with title : @@ -175125,7 +176005,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 99.0s + Starting SCF solution at 192.5s @@ -175140,63 +176020,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9846480678 1.09D-01 5.68D-02 92.8 - 2 -75.9855413577 5.38D-03 2.60D-03 92.8 - 3 -75.9855445327 1.79D-05 7.72D-06 92.9 - 4 -75.9855445327 5.22D-08 2.97D-08 92.9 + 1 -75.9846480678 1.09D-01 5.68D-02 188.9 + 2 -75.9855413577 5.38D-03 2.60D-03 188.9 + 3 -75.9855445327 1.79D-05 7.72D-06 189.0 + 4 -75.9855445327 5.22D-08 2.97D-08 189.1 Final RHF results ------------------ - Total SCF energy = -75.985544532714 - One-electron energy = -124.544078407575 - Two-electron energy = 38.468964165015 - Nuclear repulsion energy = 10.089569709847 + Total SCF energy = -75.985544532719 + One-electron energy = -124.544078407115 + Two-electron energy = 38.468964164810 + Nuclear repulsion energy = 10.089569709587 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5512 - 2 -1.4074 - 3 -0.7132 - 4 -0.6214 - 5 -0.5099 - 6 0.2185 - 7 0.3258 - 8 1.0008 - 9 1.1255 - 10 1.1638 - 11 1.3364 - 12 1.4083 - 13 1.4945 - 14 1.9625 - 15 2.0309 + 1 -20.5512 + 2 -1.4074 + 3 -0.7132 + 4 -0.6214 + 5 -0.5099 + 6 0.2185 + 7 0.3258 + 8 1.0008 + 9 1.1255 + 10 1.1638 + 11 1.3364 + 12 1.4083 + 13 1.4945 + 14 1.9625 + 15 2.0309 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.407369D+00 - MO Center= 6.7D-09, 6.8D-15, -1.1D-01, r^2= 4.7D-01 + MO Center= 6.7D-09, 1.3D-14, -1.1D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468407 1 O s 6 0.383811 1 O s - 1 -0.204690 1 O s 18 0.157260 3 H s - 16 0.157260 2 H s + 1 -0.204690 1 O s 16 0.157260 2 H s + 18 0.157260 3 H s Vector 3 Occ=2.000000D+00 E=-7.131962D-01 - MO Center= -9.3D-09, 1.3D-14, -9.7D-02, r^2= 7.0D-01 + MO Center= -9.3D-09, 3.3D-15, -9.7D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.531805 1 O px 7 0.306527 1 O px - 18 0.230968 3 H s 16 -0.230968 2 H s + 16 -0.230968 2 H s 18 0.230968 3 H s Vector 4 Occ=2.000000D+00 E=-6.214246D-01 - MO Center= -1.7D-09, 5.3D-15, 2.2D-01, r^2= 6.4D-01 + MO Center= -1.7D-09, 2.5D-16, 2.2D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.544041 1 O pz 6 0.382998 1 O s @@ -175204,13 +176084,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.150708 2 H s 18 -0.150708 3 H s Vector 5 Occ=2.000000D+00 E=-5.099276D-01 - MO Center= 1.2D-09, 6.5D-14, 9.6D-02, r^2= 6.0D-01 + MO Center= 1.2D-09, 3.2D-14, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640151 1 O py 8 0.510441 1 O py Vector 6 Occ=0.000000D+00 E= 2.184656D-01 - MO Center= -2.7D-08, -2.7D-14, -8.0D-01, r^2= 2.3D+00 + MO Center= -2.7D-08, -1.4D-14, -8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.540305 1 O s 17 -1.082372 2 H s @@ -175218,14 +176098,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.204294 1 O pz Vector 7 Occ=0.000000D+00 E= 3.257872D-01 - MO Center= 2.9D-08, -4.1D-17, -7.0D-01, r^2= 2.6D+00 + MO Center= 2.9D-08, 1.2D-16, -7.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.666683 3 H s 17 -1.666683 2 H s + 17 -1.666683 2 H s 19 1.666683 3 H s 7 -0.831003 1 O px 3 -0.309232 1 O px Vector 8 Occ=0.000000D+00 E= 1.000771D+00 - MO Center= -3.8D-08, -6.7D-16, 2.4D-03, r^2= 1.3D+00 + MO Center= -3.8D-08, 3.7D-16, 2.4D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.862262 1 O px 16 0.816618 2 H s @@ -175233,23 +176113,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.308091 3 H s 12 0.275995 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.125485D+00 - MO Center= -2.4D-09, -1.7D-13, 6.1D-01, r^2= 1.1D+00 + MO Center= -2.4D-09, -9.6D-14, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.597054 1 O s 2 -0.873123 1 O s 9 0.855075 1 O pz 5 -0.685026 1 O pz - 15 -0.329354 1 O dzz 13 -0.329167 1 O dyy + 13 -0.329167 1 O dyy 15 -0.329354 1 O dzz 10 -0.300189 1 O dxx 16 0.231632 2 H s 18 0.231631 3 H s 17 -0.210337 2 H s Vector 10 Occ=0.000000D+00 E= 1.163828D+00 - MO Center= 7.6D-10, 9.9D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= 7.6D-10, 5.3D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036416 1 O py 4 -0.962308 1 O py Vector 11 Occ=0.000000D+00 E= 1.336446D+00 - MO Center= -8.7D-08, -4.7D-15, -4.4D-01, r^2= 1.0D+00 + MO Center= -8.7D-08, -6.4D-15, -4.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.594385 1 O s 2 -0.878263 1 O s @@ -175259,32 +176139,32 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.408824 1 O pz Vector 12 Occ=0.000000D+00 E= 1.408291D+00 - MO Center= 1.2D-07, -1.6D-15, -4.5D-02, r^2= 1.3D+00 + MO Center= 1.2D-07, -1.1D-15, -4.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.437860 1 O px 19 -1.122329 3 H s - 17 1.122329 2 H s 3 -1.037313 1 O px - 18 0.225636 3 H s 16 -0.225636 2 H s + 7 1.437860 1 O px 17 1.122329 2 H s + 19 -1.122329 3 H s 3 -1.037313 1 O px + 16 -0.225636 2 H s 18 0.225636 3 H s 12 -0.185035 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.494464D+00 - MO Center= -9.2D-09, 3.3D-14, -2.4D-01, r^2= 1.3D+00 + MO Center= -9.2D-09, 1.7D-14, -2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.510115 1 O s 9 -1.332929 1 O pz 2 -1.202119 1 O s 17 -0.686270 2 H s - 19 -0.686270 3 H s 18 -0.648278 3 H s - 16 -0.648278 2 H s 10 -0.571031 1 O dxx + 19 -0.686270 3 H s 16 -0.648278 2 H s + 18 -0.648278 3 H s 10 -0.571031 1 O dxx 15 -0.487416 1 O dzz 5 0.244670 1 O pz Vector 14 Occ=0.000000D+00 E= 1.962475D+00 - MO Center= 7.9D-10, -2.5D-16, 1.5D-01, r^2= 6.1D-01 + MO Center= 7.9D-10, 4.3D-17, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.878854 1 O dzz 10 -0.850267 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.030910D+00 - MO Center= -2.5D-08, -1.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.5D-08, -2.5D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -175292,13 +176172,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.536349140771 0.000000000000 -0.000000056849 - 0.000000000000 5.214844940800 0.000000000000 - -0.000000056849 0.000000000000 2.678495800029 + 2.536349141080 0.000000000000 -0.000000056851 + 0.000000000000 5.214844941063 0.000000000000 + -0.000000056851 0.000000000000 2.678495799983 Mulliken analysis of the total density -------------------------------------- @@ -175314,17 +176194,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.946710 0.000000 -0.094033 2 2 0 0 -3.672441 0.000000 2.657699 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.249761 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.095009 0.000000 2.267925 NWChem Property Module @@ -175337,21 +176217,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9467104440 A.U. DMX -0.0000000056 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9467104440 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9467104440 A.U. - Dipole moment 2.4063161154 Debye(s) + Dipole moment 2.4063161155 Debye(s) DMX -0.0000000143 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4063161154 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.4063161155 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4063161154 DEBYE(S) + Total dipole 2.4063161155 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -175369,8 +176249,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -175384,7 +176264,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 99.1s + Forming initial guess at 192.7s Loading old vectors from job with title : @@ -175392,7 +176272,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 99.1s + Starting SCF solution at 192.7s @@ -175407,76 +176287,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9881960166 1.02D-01 5.00D-02 92.9 - 2 -75.9889433639 5.10D-03 2.43D-03 93.0 - 3 -75.9889459681 1.62D-05 7.86D-06 93.0 - 4 -75.9889459681 4.71D-08 2.66D-08 93.0 + 1 -75.9881960166 1.02D-01 5.00D-02 189.2 + 2 -75.9889433639 5.10D-03 2.43D-03 189.2 + 3 -75.9889459681 1.62D-05 7.86D-06 189.3 + 4 -75.9889459681 4.71D-08 2.66D-08 189.4 Final RHF results ------------------ - Total SCF energy = -75.988945968084 - One-electron energy = -124.710643896405 - Two-electron energy = 38.550775421294 - Nuclear repulsion energy = 10.170922507027 + Total SCF energy = -75.988945968079 + One-electron energy = -124.710643896338 + Two-electron energy = 38.550775421255 + Nuclear repulsion energy = 10.170922507003 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5465 - 2 -1.4049 - 3 -0.7364 - 4 -0.6082 - 5 -0.5086 - 6 0.2237 - 7 0.3271 - 8 1.0228 - 9 1.1292 - 10 1.1651 - 11 1.3424 - 12 1.4180 - 13 1.4725 - 14 1.9690 - 15 2.0215 + 1 -20.5465 + 2 -1.4049 + 3 -0.7364 + 4 -0.6082 + 5 -0.5086 + 6 0.2237 + 7 0.3271 + 8 1.0228 + 9 1.1292 + 10 1.1651 + 11 1.3424 + 12 1.4180 + 13 1.4725 + 14 1.9690 + 15 2.0215 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.404870D+00 - MO Center= 7.0D-09, 6.5D-15, -1.0D-01, r^2= 4.7D-01 + MO Center= 7.0D-09, 1.3D-14, -1.0D-01, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471115 1 O s 6 0.384576 1 O s - 1 -0.206001 1 O s 18 0.156633 3 H s - 16 0.156633 2 H s + 1 -0.206001 1 O s 16 0.156633 2 H s + 18 0.156633 3 H s Vector 3 Occ=2.000000D+00 E=-7.363921D-01 - MO Center= -9.4D-09, 1.3D-14, -9.5D-02, r^2= 6.9D-01 + MO Center= -9.4D-09, 3.2D-15, -9.5D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.529189 1 O px 7 0.296542 1 O px - 18 0.236075 3 H s 16 -0.236075 2 H s + 16 -0.236075 2 H s 18 0.236075 3 H s Vector 4 Occ=2.000000D+00 E=-6.081527D-01 - MO Center= -1.4D-09, 6.0D-15, 2.2D-01, r^2= 6.3D-01 + MO Center= -1.4D-09, 5.2D-16, 2.2D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.554318 1 O pz 9 0.379776 1 O pz 6 0.366803 1 O s 2 0.185488 1 O s Vector 5 Occ=2.000000D+00 E=-5.086172D-01 - MO Center= 1.2D-09, 6.4D-14, 9.2D-02, r^2= 6.0D-01 + MO Center= 1.2D-09, 3.2D-14, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639528 1 O py 8 0.511197 1 O py Vector 6 Occ=0.000000D+00 E= 2.236989D-01 - MO Center= -2.7D-08, -2.7D-14, -7.5D-01, r^2= 2.5D+00 + MO Center= -2.7D-08, -1.4D-14, -7.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.587705 1 O s 17 -1.105865 2 H s @@ -175484,14 +176364,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.192258 1 O pz Vector 7 Occ=0.000000D+00 E= 3.271351D-01 - MO Center= 2.9D-08, -5.0D-17, -6.7D-01, r^2= 2.7D+00 + MO Center= 2.9D-08, 1.0D-16, -6.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.645262 3 H s 17 -1.645262 2 H s + 17 -1.645262 2 H s 19 1.645262 3 H s 7 -0.851294 1 O px 3 -0.304244 1 O px Vector 8 Occ=0.000000D+00 E= 1.022817D+00 - MO Center= -3.7D-08, -7.8D-16, 6.5D-02, r^2= 1.3D+00 + MO Center= -3.7D-08, 3.0D-16, 6.5D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.968093 1 O px 16 0.818127 2 H s @@ -175499,7 +176379,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.203900 2 H s 19 0.203900 3 H s Vector 9 Occ=0.000000D+00 E= 1.129192D+00 - MO Center= -1.7D-09, -1.4D-13, 5.8D-01, r^2= 1.1D+00 + MO Center= -1.7D-09, -8.5D-14, 5.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.461147 1 O s 9 0.900330 1 O pz @@ -175509,13 +176389,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 0.249123 3 H s 17 -0.196802 2 H s Vector 10 Occ=0.000000D+00 E= 1.165065D+00 - MO Center= 6.9D-10, 7.6D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 6.9D-10, 4.2D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036123 1 O py 4 -0.962718 1 O py Vector 11 Occ=0.000000D+00 E= 1.342379D+00 - MO Center= -8.8D-08, -1.0D-14, -3.9D-01, r^2= 1.0D+00 + MO Center= -8.8D-08, -9.2D-15, -3.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.211733 1 O s 2 -0.755582 1 O s @@ -175525,33 +176405,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.258733 1 O pz Vector 12 Occ=0.000000D+00 E= 1.418044D+00 - MO Center= 1.2D-07, -1.9D-15, -5.4D-02, r^2= 1.3D+00 + MO Center= 1.2D-07, -8.3D-16, -5.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.452468 1 O px 19 -1.115829 3 H s - 17 1.115828 2 H s 3 -1.043831 1 O px - 18 0.227555 3 H s 16 -0.227555 2 H s + 7 1.452468 1 O px 17 1.115828 2 H s + 19 -1.115829 3 H s 3 -1.043831 1 O px + 16 -0.227555 2 H s 18 0.227555 3 H s 12 -0.205111 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.472531D+00 - MO Center= -1.0D-08, 4.2D-14, -3.1D-01, r^2= 1.3D+00 + MO Center= -1.0D-08, 2.0D-14, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.784915 1 O s 2 -1.341396 1 O s 9 -1.273864 1 O pz 17 -0.793696 2 H s 19 -0.793696 3 H s 10 -0.644534 1 O dxx - 18 -0.547758 3 H s 16 -0.547758 2 H s + 16 -0.547758 2 H s 18 -0.547758 3 H s 15 -0.431520 1 O dzz 5 0.295017 1 O pz Vector 14 Occ=0.000000D+00 E= 1.968987D+00 - MO Center= 6.1D-10, -1.7D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= 6.1D-10, -4.0D-17, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.958665 1 O dzz 10 -0.731329 1 O dxx 6 -0.196911 1 O s 13 -0.183785 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.021522D+00 - MO Center= -9.4D-10, -1.0D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -9.4D-10, -2.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -175563,9 +176443,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.195360853404 0.000000000000 -0.000000052287 - 0.000000000000 5.143118243341 0.000000000000 - -0.000000052287 0.000000000000 2.947757389937 + 2.195360853714 0.000000000000 -0.000000052289 + 0.000000000000 5.143118243352 0.000000000000 + -0.000000052289 0.000000000000 2.947757389638 Mulliken analysis of the total density -------------------------------------- @@ -175581,17 +176461,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.900711 0.000000 -0.021009 2 2 0 0 -3.472173 0.000000 2.924870 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.232255 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.235939 0.000000 1.962303 NWChem Property Module @@ -175608,17 +176488,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.9007114900 A.U. DMX -0.0000000060 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9007114900 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9007114900 A.U. - Dipole moment 2.2893975528 Debye(s) + Dipole moment 2.2893975529 Debye(s) DMX -0.0000000153 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2893975528 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2893975529 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2893975528 DEBYE(S) + Total dipole 2.2893975529 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -175636,8 +176516,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -175651,7 +176531,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 99.3s + Forming initial guess at 193.0s Loading old vectors from job with title : @@ -175659,7 +176539,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 99.3s + Starting SCF solution at 193.0s @@ -175674,76 +176554,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9896898200 9.79D-02 4.66D-02 93.1 - 2 -75.9903430546 5.08D-03 2.27D-03 93.1 - 3 -75.9903454743 1.43D-05 6.77D-06 93.1 - 4 -75.9903454743 3.64D-08 2.04D-08 93.2 + 1 -75.9896898200 9.79D-02 4.66D-02 189.4 + 2 -75.9903430546 5.08D-03 2.27D-03 189.5 + 3 -75.9903454743 1.43D-05 6.77D-06 189.6 + 4 -75.9903454743 3.64D-08 2.04D-08 189.7 Final RHF results ------------------ - Total SCF energy = -75.990345474339 - One-electron energy = -124.817594361980 - Two-electron energy = 38.607405528034 - Nuclear repulsion energy = 10.219843359607 + Total SCF energy = -75.990345474324 + One-electron energy = -124.817594362361 + Two-electron energy = 38.607405528185 + Nuclear repulsion energy = 10.219843359853 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5423 - 2 -1.4007 - 3 -0.7573 - 4 -0.5942 - 5 -0.5069 - 6 0.2279 - 7 0.3273 - 8 1.0527 - 9 1.1326 - 10 1.1664 - 11 1.3231 - 12 1.4264 - 13 1.4486 - 14 1.9872 - 15 2.0126 + 1 -20.5423 + 2 -1.4007 + 3 -0.7573 + 4 -0.5942 + 5 -0.5069 + 6 0.2279 + 7 0.3273 + 8 1.0527 + 9 1.1326 + 10 1.1664 + 11 1.3231 + 12 1.4264 + 13 1.4486 + 14 1.9872 + 15 2.0126 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.400702D+00 - MO Center= 7.2D-09, 6.3D-15, -9.0D-02, r^2= 4.8D-01 + MO Center= 7.2D-09, 1.3D-14, -9.0D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473374 1 O s 6 0.387663 1 O s - 1 -0.207293 1 O s 18 0.155258 3 H s - 16 0.155258 2 H s + 1 -0.207293 1 O s 16 0.155258 2 H s + 18 0.155258 3 H s Vector 3 Occ=2.000000D+00 E=-7.572569D-01 - MO Center= -9.3D-09, 1.3D-14, -9.0D-02, r^2= 6.8D-01 + MO Center= -9.3D-09, 3.2D-15, -9.0D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.526971 1 O px 7 0.287285 1 O px - 18 0.240559 3 H s 16 -0.240559 2 H s + 16 -0.240559 2 H s 18 0.240559 3 H s Vector 4 Occ=2.000000D+00 E=-5.941633D-01 - MO Center= -1.3D-09, 7.0D-15, 2.2D-01, r^2= 6.2D-01 + MO Center= -1.3D-09, 9.5D-16, 2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.563632 1 O pz 9 0.394075 1 O pz 6 0.349774 1 O s 2 0.174194 1 O s Vector 5 Occ=2.000000D+00 E=-5.069438D-01 - MO Center= 1.2D-09, 6.4D-14, 8.8D-02, r^2= 6.0D-01 + MO Center= 1.2D-09, 3.1D-14, 8.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638874 1 O py 8 0.512000 1 O py Vector 6 Occ=0.000000D+00 E= 2.278687D-01 - MO Center= -2.8D-08, -2.8D-14, -6.9D-01, r^2= 2.6D+00 + MO Center= -2.8D-08, -1.4D-14, -6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.625445 1 O s 17 -1.124420 2 H s @@ -175751,73 +176631,73 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.181581 1 O pz Vector 7 Occ=0.000000D+00 E= 3.273462D-01 - MO Center= 2.9D-08, -4.7D-17, -6.4D-01, r^2= 2.8D+00 + MO Center= 2.9D-08, 1.0D-16, -6.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.624484 3 H s 17 -1.624484 2 H s + 17 -1.624484 2 H s 19 1.624484 3 H s 7 -0.870299 1 O px 3 -0.299120 1 O px Vector 8 Occ=0.000000D+00 E= 1.052653D+00 - MO Center= -3.8D-08, -7.8D-16, 1.2D-01, r^2= 1.3D+00 + MO Center= -3.8D-08, 4.6D-16, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.072609 1 O px 16 0.821151 2 H s 18 -0.821151 3 H s 12 0.297295 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.132649D+00 - MO Center= -2.2D-09, -1.2D-13, 5.3D-01, r^2= 1.1D+00 + MO Center= -2.2D-09, -7.1D-14, 5.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.310562 1 O s 9 0.943252 1 O pz 2 -0.758538 1 O s 5 -0.722402 1 O pz - 15 -0.296944 1 O dzz 13 -0.296874 1 O dyy + 13 -0.296874 1 O dyy 15 -0.296944 1 O dzz 16 0.281398 2 H s 18 0.281398 3 H s 10 -0.242235 1 O dxx 17 -0.189325 2 H s Vector 10 Occ=0.000000D+00 E= 1.166359D+00 - MO Center= 6.3D-10, 4.7D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 6.3D-10, 2.6D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035801 1 O py 4 -0.963153 1 O py Vector 11 Occ=0.000000D+00 E= 1.323076D+00 - MO Center= -4.8D-08, -1.5D-14, -3.1D-01, r^2= 9.1D-01 + MO Center= -4.8D-08, -1.2D-14, -3.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.826827 3 H s 16 0.826827 2 H s + 16 0.826827 2 H s 18 0.826827 3 H s 5 0.572840 1 O pz 17 -0.447991 2 H s 19 -0.447990 3 H s 2 -0.410451 1 O s 13 -0.308563 1 O dyy 6 0.274942 1 O s 10 0.177834 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.426427D+00 - MO Center= 3.9D-08, -2.1D-15, -6.0D-02, r^2= 1.3D+00 + MO Center= 3.9D-08, -9.6D-16, -6.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.466323 1 O px 19 -1.108631 3 H s - 17 1.108631 2 H s 3 -1.049966 1 O px - 18 0.229634 3 H s 16 -0.229634 2 H s + 7 1.466323 1 O px 17 1.108631 2 H s + 19 -1.108631 3 H s 3 -1.049966 1 O px + 16 -0.229634 2 H s 18 0.229634 3 H s 12 -0.219843 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.448558D+00 - MO Center= 3.6D-08, 5.2D-14, -3.8D-01, r^2= 1.5D+00 + MO Center= 3.6D-08, 2.4D-14, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.056286 1 O s 2 -1.529283 1 O s - 9 -1.186406 1 O pz 19 -0.944781 3 H s - 17 -0.944781 2 H s 10 -0.651124 1 O dxx + 9 -1.186406 1 O pz 17 -0.944781 2 H s + 19 -0.944781 3 H s 10 -0.651124 1 O dxx 15 -0.422377 1 O dzz 5 0.404536 1 O pz 16 -0.329328 2 H s 18 -0.329328 3 H s Vector 14 Occ=0.000000D+00 E= 1.987157D+00 - MO Center= 4.7D-10, -3.1D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 4.7D-10, 2.7D-17, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000145 1 O dzz 10 -0.611727 1 O dxx 13 -0.331046 1 O dyy 6 -0.266716 1 O s Vector 15 Occ=0.000000D+00 E= 2.012571D+00 - MO Center= -1.1D-10, -9.9D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.1D-10, -2.5D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -175829,9 +176709,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.878977701482 0.000000000000 -0.000000047861 - 0.000000000000 5.108890407114 0.000000000000 - -0.000000047861 0.000000000000 3.229912705631 + 1.878977701789 0.000000000000 -0.000000047863 + 0.000000000000 5.108890406846 0.000000000000 + -0.000000047863 0.000000000000 3.229912705057 Mulliken analysis of the total density -------------------------------------- @@ -175849,15 +176729,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.853082 0.000000 0.052015 2 2 0 0 -3.274544 0.000000 3.204835 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.220319 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.373126 0.000000 1.679739 NWChem Property Module @@ -175874,17 +176754,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8530815888 A.U. DMX -0.0000000064 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8530815888 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8530815888 A.U. - Dipole moment 2.1683335046 Debye(s) + Dipole moment 2.1683335047 Debye(s) DMX -0.0000000162 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1683335046 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1683335047 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1683335046 DEBYE(S) + Total dipole 2.1683335047 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -175902,8 +176782,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -175917,7 +176797,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 99.4s + Forming initial guess at 193.3s Loading old vectors from job with title : @@ -175925,7 +176805,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 99.4s + Starting SCF solution at 193.3s @@ -175940,76 +176820,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9895749935 9.76D-02 4.49D-02 93.2 - 2 -75.9901822889 4.63D-03 2.04D-03 93.2 - 3 -75.9901841442 1.23D-05 5.05D-06 93.3 - 4 -75.9901841443 3.23D-08 1.78D-08 93.3 + 1 -75.9895749934 9.76D-02 4.49D-02 189.7 + 2 -75.9901822889 4.63D-03 2.04D-03 189.8 + 3 -75.9901841442 1.23D-05 5.05D-06 189.9 + 4 -75.9901841442 3.23D-08 1.78D-08 189.9 Final RHF results ------------------ - Total SCF energy = -75.990184144263 - One-electron energy = -124.862053248779 - Two-electron energy = 38.637988831135 - Nuclear repulsion energy = 10.233880273381 + Total SCF energy = -75.990184144239 + One-electron energy = -124.862053249680 + Two-electron energy = 38.637988831523 + Nuclear repulsion energy = 10.233880273918 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5386 - 2 -1.3949 - 3 -0.7750 - 4 -0.5796 - 5 -0.5049 - 6 0.2309 - 7 0.3266 - 8 1.0902 - 9 1.1350 - 10 1.1677 - 11 1.2772 - 12 1.4331 - 13 1.4363 - 14 2.0044 - 15 2.0102 + 1 -20.5386 + 2 -1.3949 + 3 -0.7750 + 4 -0.5796 + 5 -0.5049 + 6 0.2309 + 7 0.3266 + 8 1.0902 + 9 1.1350 + 10 1.1677 + 11 1.2772 + 12 1.4331 + 13 1.4363 + 14 2.0044 + 15 2.0102 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.394920D+00 - MO Center= 7.3D-09, 6.1D-15, -7.8D-02, r^2= 4.8D-01 + MO Center= 7.3D-09, 1.3D-14, -7.8D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475162 1 O s 6 0.392814 1 O s - 1 -0.208512 1 O s 18 0.153081 3 H s - 16 0.153081 2 H s + 1 -0.208512 1 O s 16 0.153081 2 H s + 18 0.153081 3 H s Vector 3 Occ=2.000000D+00 E=-7.750417D-01 - MO Center= -9.1D-09, 1.3D-14, -8.4D-02, r^2= 6.8D-01 + MO Center= -9.1D-09, 3.2D-15, -8.4D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.524918 1 O px 7 0.278891 1 O px - 18 0.244510 3 H s 16 -0.244510 2 H s + 16 -0.244510 2 H s 18 0.244510 3 H s Vector 4 Occ=2.000000D+00 E=-5.796374D-01 - MO Center= -1.2D-09, 8.5D-15, 2.2D-01, r^2= 6.2D-01 + MO Center= -1.2D-09, 1.6D-15, 2.2D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.572140 1 O pz 9 0.408468 1 O pz 6 0.331589 1 O s 2 0.162309 1 O s Vector 5 Occ=2.000000D+00 E=-5.048675D-01 - MO Center= 1.1D-09, 6.2D-14, 8.4D-02, r^2= 6.0D-01 + MO Center= 1.1D-09, 3.1D-14, 8.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638154 1 O py 8 0.512886 1 O py Vector 6 Occ=0.000000D+00 E= 2.308655D-01 - MO Center= -2.9D-08, -2.8D-14, -6.2D-01, r^2= 2.6D+00 + MO Center= -2.9D-08, -1.5D-14, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.652925 1 O s 17 -1.137513 2 H s @@ -176017,21 +176897,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.171962 1 O pz Vector 7 Occ=0.000000D+00 E= 3.265952D-01 - MO Center= 3.0D-08, -7.3D-17, -6.0D-01, r^2= 2.8D+00 + MO Center= 3.0D-08, 9.4D-17, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.603838 3 H s 17 -1.603838 2 H s + 17 -1.603838 2 H s 19 1.603838 3 H s 7 -0.888283 1 O px 3 -0.294237 1 O px Vector 8 Occ=0.000000D+00 E= 1.090205D+00 - MO Center= -4.3D-08, -9.8D-16, 1.7D-01, r^2= 1.2D+00 + MO Center= -4.3D-08, 5.8D-16, 1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.170804 1 O px 16 0.825294 2 H s 18 -0.825294 3 H s 12 0.326049 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.134984D+00 - MO Center= -5.8D-09, -8.0D-14, 4.5D-01, r^2= 1.2D+00 + MO Center= -5.8D-09, -4.8D-14, 4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.115105 1 O s 9 0.985923 1 O pz @@ -176041,7 +176921,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.193584 1 O dxx 17 -0.189763 2 H s Vector 10 Occ=0.000000D+00 E= 1.167747D+00 - MO Center= 5.7D-10, -8.8D-16, 1.0D-01, r^2= 1.1D+00 + MO Center= 5.7D-10, -2.0D-15, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035432 1 O py 4 -0.963638 1 O py @@ -176050,38 +176930,38 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 MO Center= -4.1D-09, -6.2D-15, -2.2D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.840425 3 H s 16 0.840425 2 H s + 16 0.840425 2 H s 18 0.840425 3 H s 6 -0.611090 1 O s 5 0.516682 1 O pz 10 0.322155 1 O dxx 17 -0.249039 2 H s 19 -0.249039 3 H s 13 -0.178429 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.433121D+00 - MO Center= -7.9D-07, -1.8D-15, -6.3D-02, r^2= 1.3D+00 + MO Center= -7.9D-07, -1.3D-15, -6.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.480186 1 O px 17 1.100538 2 H s 19 -1.100536 3 H s 3 -1.055868 1 O px - 18 0.231440 3 H s 16 -0.231440 2 H s + 16 -0.231440 2 H s 18 0.231440 3 H s 12 -0.226746 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.436317D+00 - MO Center= 8.3D-07, 5.4D-14, -4.1D-01, r^2= 1.5D+00 + MO Center= 8.3D-07, 2.4D-14, -4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.096185 1 O s 2 -1.623266 1 O s - 9 -1.051332 1 O pz 19 -1.030046 3 H s - 17 -1.030044 2 H s 10 -0.603755 1 O dxx + 9 -1.051332 1 O pz 17 -1.030044 2 H s + 19 -1.030046 3 H s 10 -0.603755 1 O dxx 5 0.470136 1 O pz 15 -0.432523 1 O dzz 13 -0.399177 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.004400D+00 - MO Center= 1.4D-10, -1.0D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.4D-10, -2.3D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.010191D+00 - MO Center= 4.1D-10, -4.6D-15, 1.5D-01, r^2= 6.2D-01 + MO Center= 4.1D-10, 3.4D-16, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013509 1 O dzz 10 -0.501705 1 O dxx @@ -176094,9 +176974,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.587199685006 0.000000000000 -0.000000043572 - 0.000000000000 5.112161432119 0.000000000000 - -0.000000043572 0.000000000000 3.524961747113 + 1.587199684828 0.000000000000 -0.000000043574 + 0.000000000000 5.112161431583 0.000000000000 + -0.000000043574 0.000000000000 3.524961746755 Mulliken analysis of the total density -------------------------------------- @@ -176114,15 +176994,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.803658 0.000000 0.125039 2 2 0 0 -3.079135 0.000000 3.497593 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.214518 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.506419 0.000000 1.420235 NWChem Property Module @@ -176139,14 +177019,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8036577202 A.U. DMX -0.0000000067 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8036577202 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8036577202 A.U. Dipole moment 2.0427096116 Debye(s) DMX -0.0000000169 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.0427096116 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.0427096116 DEBYE(S) @@ -176167,8 +177047,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -176182,7 +177062,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 99.6s + Forming initial guess at 193.5s Loading old vectors from job with title : @@ -176190,7 +177070,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 99.6s + Starting SCF solution at 193.5s @@ -176205,76 +177085,76 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9882613632 9.96D-02 4.19D-02 93.3 - 2 -75.9888642253 2.43D-03 1.08D-03 93.4 - 3 -75.9888648626 1.18D-06 6.21D-07 93.4 - 4 -75.9888648626 9.84D-08 4.31D-08 93.4 + 1 -75.9882613632 9.96D-02 4.19D-02 190.0 + 2 -75.9888642253 2.43D-03 1.08D-03 190.0 + 3 -75.9888648626 1.18D-06 6.21D-07 190.1 + 4 -75.9888648626 9.84D-08 4.31D-08 190.2 Final RHF results ------------------ - Total SCF energy = -75.988864862631 - One-electron energy = -124.843203934527 - Two-electron energy = 38.642546117907 - Nuclear repulsion energy = 10.211792953989 + Total SCF energy = -75.988864862599 + One-electron energy = -124.843203935851 + Two-electron energy = 38.642546118471 + Nuclear repulsion energy = 10.211792954781 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5352 - 2 -1.3876 - 3 -0.7891 - 4 -0.5648 - 5 -0.5023 - 6 0.2325 - 7 0.3251 - 8 1.1328 - 9 1.1352 - 10 1.1693 - 11 1.2222 - 12 1.4305 - 13 1.4378 - 14 1.9974 - 15 2.0331 + 1 -20.5352 + 2 -1.3876 + 3 -0.7891 + 4 -0.5648 + 5 -0.5023 + 6 0.2325 + 7 0.3251 + 8 1.1328 + 9 1.1352 + 10 1.1693 + 11 1.2222 + 12 1.4305 + 13 1.4378 + 14 1.9974 + 15 2.0331 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.387597D+00 - MO Center= 7.2D-09, -1.2D-14, -6.5D-02, r^2= 4.9D-01 + MO Center= 7.2D-09, -4.4D-15, -6.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476497 1 O s 6 0.399529 1 O s - 1 -0.209608 1 O s 18 0.150125 3 H s - 16 0.150125 2 H s + 1 -0.209608 1 O s 16 0.150125 2 H s + 18 0.150125 3 H s Vector 3 Occ=2.000000D+00 E=-7.891186D-01 - MO Center= -8.7D-09, 1.3D-14, -7.6D-02, r^2= 6.8D-01 + MO Center= -8.7D-09, 3.1D-15, -7.6D-02, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.522832 1 O px 7 0.271657 1 O px - 18 0.247894 3 H s 16 -0.247894 2 H s + 16 -0.247894 2 H s 18 0.247894 3 H s Vector 4 Occ=2.000000D+00 E=-5.648049D-01 - MO Center= -1.0D-09, 5.9D-15, 2.1D-01, r^2= 6.2D-01 + MO Center= -1.0D-09, -1.9D-15, 2.1D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.579964 1 O pz 9 0.423046 1 O pz 6 0.311961 1 O s Vector 5 Occ=2.000000D+00 E=-5.023386D-01 - MO Center= 1.0D-09, 5.9D-14, 8.1D-02, r^2= 6.0D-01 + MO Center= 1.0D-09, 2.8D-14, 8.1D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637333 1 O py 8 0.513883 1 O py Vector 6 Occ=0.000000D+00 E= 2.325420D-01 - MO Center= -3.0D-08, -2.4D-14, -5.5D-01, r^2= 2.7D+00 + MO Center= -3.0D-08, -1.1D-14, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.669883 1 O s 17 -1.144714 2 H s @@ -176282,14 +177162,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.163037 1 O pz Vector 7 Occ=0.000000D+00 E= 3.250915D-01 - MO Center= 3.2D-08, -1.7D-16, -5.6D-01, r^2= 2.9D+00 + MO Center= 3.2D-08, -5.6D-17, -5.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.582944 3 H s 17 -1.582944 2 H s + 17 -1.582944 2 H s 19 1.582944 3 H s 7 -0.905230 1 O px 3 -0.289893 1 O px Vector 8 Occ=0.000000D+00 E= 1.132837D+00 - MO Center= 8.0D-08, -2.1D-14, 2.6D-01, r^2= 1.3D+00 + MO Center= 8.0D-08, -1.1D-14, 2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.015485 1 O pz 6 0.768994 1 O s @@ -176299,28 +177179,28 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.204870 2 H s 19 -0.204870 3 H s Vector 9 Occ=0.000000D+00 E= 1.135214D+00 - MO Center= -1.7D-07, -1.7D-15, 2.1D-01, r^2= 1.2D+00 + MO Center= -1.7D-07, -1.7D-16, 2.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.256458 1 O px 18 -0.830915 3 H s - 16 0.830915 2 H s 12 0.367740 1 O dxz + 7 1.256458 1 O px 16 0.830915 2 H s + 18 -0.830915 3 H s 12 0.367740 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.169285D+00 - MO Center= 5.2D-10, -5.4D-14, 9.9D-02, r^2= 1.1D+00 + MO Center= 5.2D-10, -1.8D-14, 9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035001 1 O py 4 -0.964193 1 O py Vector 11 Occ=0.000000D+00 E= 1.222194D+00 - MO Center= 4.8D-08, 2.5D-14, -4.8D-02, r^2= 9.6D-01 + MO Center= 4.8D-08, 8.4D-15, -4.8D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.142072 1 O s 18 -0.752285 3 H s - 16 -0.752285 2 H s 5 -0.588428 1 O pz + 6 1.142072 1 O s 16 -0.752285 2 H s + 18 -0.752285 3 H s 5 -0.588428 1 O pz 10 -0.390928 1 O dxx 2 -0.227738 1 O s Vector 12 Occ=0.000000D+00 E= 1.430548D+00 - MO Center= -5.1D-07, 3.8D-14, -3.9D-01, r^2= 1.6D+00 + MO Center= -5.1D-07, 9.0D-15, -3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.061225 1 O s 2 -1.654914 1 O s @@ -176330,22 +177210,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.446554 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.437838D+00 - MO Center= 5.3D-07, -6.9D-16, -6.1D-02, r^2= 1.3D+00 + MO Center= 5.3D-07, -3.5D-16, -6.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.496157 1 O px 19 -1.091659 3 H s - 17 1.091658 2 H s 3 -1.061719 1 O px - 18 0.231674 3 H s 16 -0.231673 2 H s + 7 1.496157 1 O px 17 1.091658 2 H s + 19 -1.091659 3 H s 3 -1.061719 1 O px + 16 -0.231673 2 H s 18 0.231674 3 H s 12 -0.223146 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.997364D+00 - MO Center= 2.5D-10, -1.0D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 2.5D-10, -2.3D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.033081D+00 - MO Center= 4.0D-10, -6.2D-15, 1.4D-01, r^2= 6.2D-01 + MO Center= 4.0D-10, -4.2D-16, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008589 1 O dzz 13 -0.558401 1 O dyy @@ -176358,9 +177238,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.320026803975 0.000000000000 -0.000000039419 - 0.000000000000 5.152931318356 0.000000000000 - -0.000000039419 0.000000000000 3.832904514382 + 1.320026803830 0.000000000000 -0.000000039421 + 0.000000000000 5.152931317553 0.000000000000 + -0.000000039421 0.000000000000 3.832904513723 Mulliken analysis of the total density -------------------------------------- @@ -176376,17 +177256,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.752061 0.000000 0.198063 2 2 0 0 -2.884791 0.000000 3.803145 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.215239 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.635560 0.000000 1.183790 NWChem Property Module @@ -176403,14 +177283,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7520609975 A.U. DMX -0.0000000069 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7520609975 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7520609975 A.U. Dipole moment 1.9115628327 Debye(s) DMX -0.0000000175 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.9115628327 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.9115628327 DEBYE(S) @@ -176431,8 +177311,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -176446,7 +177326,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 99.7s + Forming initial guess at 193.8s Loading old vectors from job with title : @@ -176454,7 +177334,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 99.7s + Starting SCF solution at 193.8s @@ -176469,75 +177349,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9860629287 1.03D-01 4.36D-02 93.5 - 2 -75.9866915989 4.88D-03 2.91D-03 93.5 - 3 -75.9866935800 1.53D-05 5.82D-06 93.5 - 4 -75.9866935800 4.52D-08 2.77D-08 93.6 + 1 -75.9860629287 1.03D-01 4.36D-02 190.2 + 2 -75.9866915989 4.88D-03 2.91D-03 190.3 + 3 -75.9866935799 1.53D-05 5.82D-06 190.4 + 4 -75.9866935800 4.52D-08 2.77D-08 190.5 Final RHF results ------------------ - Total SCF energy = -75.986693579989 - One-electron energy = -124.762289405235 - Two-electron energy = 38.621954179861 - Nuclear repulsion energy = 10.153641645386 + Total SCF energy = -75.986693579950 + One-electron energy = -124.762289406997 + Two-electron energy = 38.621954180604 + Nuclear repulsion energy = 10.153641646444 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5321 - 2 -1.3788 - 3 -0.7990 - 4 -0.5499 - 5 -0.4993 - 6 0.2327 - 7 0.3230 - 8 1.1129 - 9 1.1710 - 10 1.1833 - 11 1.1871 - 12 1.4251 - 13 1.4404 - 14 1.9918 - 15 2.0534 + 1 -20.5321 + 2 -1.3788 + 3 -0.7990 + 4 -0.5499 + 5 -0.4993 + 6 0.2327 + 7 0.3230 + 8 1.1129 + 9 1.1710 + 10 1.1833 + 11 1.1871 + 12 1.4251 + 13 1.4404 + 14 1.9918 + 15 2.0534 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.378820D+00 - MO Center= 6.9D-09, -1.2D-14, -5.2D-02, r^2= 4.9D-01 + MO Center= 6.9D-09, -4.6D-15, -5.2D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477412 1 O s 6 0.407208 1 O s 1 -0.210538 1 O s Vector 3 Occ=2.000000D+00 E=-7.990208D-01 - MO Center= -8.2D-09, 1.2D-14, -6.7D-02, r^2= 6.9D-01 + MO Center= -8.2D-09, 3.1D-15, -6.7D-02, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.520543 1 O px 7 0.266015 1 O px - 18 0.250588 3 H s 16 -0.250588 2 H s + 16 -0.250588 2 H s 18 0.250588 3 H s Vector 4 Occ=2.000000D+00 E=-5.499274D-01 - MO Center= -8.8D-10, 7.9D-15, 2.0D-01, r^2= 6.2D-01 + MO Center= -8.8D-10, -1.4D-15, 2.0D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.587195 1 O pz 9 0.437757 1 O pz 6 0.290661 1 O s Vector 5 Occ=2.000000D+00 E=-4.993021D-01 - MO Center= 9.7D-10, 5.7D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 9.7D-10, 2.8D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636387 1 O py 8 0.515016 1 O py Vector 6 Occ=0.000000D+00 E= 2.327151D-01 - MO Center= -3.2D-08, -2.3D-14, -4.8D-01, r^2= 2.8D+00 + MO Center= -3.2D-08, -1.0D-14, -4.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.676336 1 O s 17 -1.145709 2 H s @@ -176545,14 +177425,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.154372 1 O pz Vector 7 Occ=0.000000D+00 E= 3.230474D-01 - MO Center= 3.3D-08, -1.7D-16, -5.2D-01, r^2= 3.0D+00 + MO Center= 3.3D-08, -6.5D-17, -5.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.561436 3 H s 17 -1.561436 2 H s + 17 -1.561436 2 H s 19 1.561436 3 H s 7 -0.920877 1 O px 3 -0.286322 1 O px Vector 8 Occ=0.000000D+00 E= 1.112864D+00 - MO Center= -2.9D-08, 1.1D-14, -1.6D-01, r^2= 1.2D+00 + MO Center= -2.9D-08, 8.9D-15, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.889203 1 O pz 16 0.750792 2 H s @@ -176562,13 +177442,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.181795 1 O dzz Vector 9 Occ=0.000000D+00 E= 1.171038D+00 - MO Center= 4.7D-10, -3.1D-13, 9.4D-02, r^2= 1.1D+00 + MO Center= 4.7D-10, -1.7D-13, 9.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034497 1 O py 4 -0.964832 1 O py Vector 10 Occ=0.000000D+00 E= 1.183274D+00 - MO Center= -1.1D-06, 2.5D-13, 3.4D-01, r^2= 9.7D-01 + MO Center= -1.1D-06, 1.5D-13, 3.4D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.388955 1 O s 5 -0.798110 1 O pz @@ -176577,14 +177457,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.384542 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.187133D+00 - MO Center= 1.1D-06, -1.9D-15, 2.3D-01, r^2= 1.2D+00 + MO Center= 1.1D-06, -1.7D-16, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.320488 1 O px 18 -0.839512 3 H s - 16 0.839510 2 H s 12 0.421510 1 O dxz + 7 1.320488 1 O px 16 0.839510 2 H s + 18 -0.839512 3 H s 12 0.421510 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.425135D+00 - MO Center= -2.6D-07, 3.8D-14, -3.7D-01, r^2= 1.7D+00 + MO Center= -2.6D-07, 8.7D-15, -3.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.037974 1 O s 2 -1.672420 1 O s @@ -176594,22 +177474,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.450918 1 O pz Vector 13 Occ=0.000000D+00 E= 1.440364D+00 - MO Center= 2.8D-07, -8.2D-16, -5.3D-02, r^2= 1.3D+00 + MO Center= 2.8D-07, -2.6D-16, -5.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.519649 1 O px 19 -1.082650 3 H s - 17 1.082649 2 H s 3 -1.067709 1 O px - 18 0.226915 3 H s 16 -0.226915 2 H s + 7 1.519649 1 O px 17 1.082649 2 H s + 19 -1.082650 3 H s 3 -1.067709 1 O px + 16 -0.226915 2 H s 18 0.226915 3 H s 12 -0.205409 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.991812D+00 - MO Center= 3.0D-10, -1.0D-14, 9.6D-02, r^2= 6.1D-01 + MO Center= 3.0D-10, -2.5D-15, 9.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.053391D+00 - MO Center= 4.0D-10, -7.1D-15, 1.3D-01, r^2= 6.2D-01 + MO Center= 4.0D-10, -8.1D-16, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.992569 1 O dzz 13 -0.641289 1 O dyy @@ -176622,9 +177502,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.077459058389 0.000000000000 -0.000000035403 - 0.000000000000 5.231200065826 0.000000000000 - -0.000000035403 0.000000000000 4.153741007438 + 1.077459058273 0.000000000000 -0.000000035405 + 0.000000000000 5.231200064728 0.000000000000 + -0.000000035405 0.000000000000 4.153741006455 Mulliken analysis of the total density -------------------------------------- @@ -176642,15 +177522,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.697762 0.000000 0.271087 2 2 0 0 -2.689727 0.000000 4.121490 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.222680 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.760143 0.000000 0.970404 NWChem Property Module @@ -176667,17 +177547,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6977621291 A.U. DMX -0.0000000071 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6977621291 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6977621291 A.U. - Dipole moment 1.7735478326 Debye(s) + Dipole moment 1.7735478325 Debye(s) DMX -0.0000000180 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7735478326 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.7735478325 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7735478326 DEBYE(S) + Total dipole 1.7735478325 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -176695,8 +177575,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -176710,7 +177590,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 99.8s + Forming initial guess at 194.1s Loading old vectors from job with title : @@ -176718,7 +177598,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 99.8s + Starting SCF solution at 194.1s @@ -176733,89 +177613,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9831627983 1.06D-01 5.21D-02 93.6 - 2 -75.9838418595 6.54D-03 4.27D-03 93.6 - 3 -75.9838459839 1.95D-05 9.95D-06 93.7 - 4 -75.9838459839 3.71D-08 2.54D-08 93.7 + 1 -75.9831627983 1.06D-01 5.21D-02 190.5 + 2 -75.9838418595 6.54D-03 4.27D-03 190.6 + 3 -75.9838459839 1.95D-05 9.95D-06 190.6 + 4 -75.9838459839 3.71D-08 2.54D-08 190.7 Final RHF results ------------------ - Total SCF energy = -75.983845983935 - One-electron energy = -124.622436764836 - Two-electron energy = 38.577830290413 - Nuclear repulsion energy = 10.060760490488 + Total SCF energy = -75.983845983893 + One-electron energy = -124.622436767042 + Two-electron energy = 38.577830291336 + Nuclear repulsion energy = 10.060760491813 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5293 - 2 -1.3687 - 3 -0.8045 - 4 -0.5353 - 5 -0.4957 - 6 0.2312 - 7 0.3207 - 8 1.0678 - 9 1.1731 - 10 1.1732 - 11 1.2450 - 12 1.4180 - 13 1.4407 - 14 1.9881 - 15 2.0705 + 1 -20.5293 + 2 -1.3687 + 3 -0.8045 + 4 -0.5353 + 5 -0.4957 + 6 0.2312 + 7 0.3207 + 8 1.0678 + 9 1.1731 + 10 1.1732 + 11 1.2450 + 12 1.4180 + 13 1.4407 + 14 1.9881 + 15 2.0705 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.368682D+00 - MO Center= 6.4D-09, -1.0D-14, -3.9D-02, r^2= 5.0D-01 + MO Center= 6.4D-09, -3.0D-15, -3.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477942 1 O s 6 0.415284 1 O s 1 -0.211280 1 O s Vector 3 Occ=2.000000D+00 E=-8.044681D-01 - MO Center= -7.5D-09, 1.2D-14, -5.7D-02, r^2= 7.0D-01 + MO Center= -7.5D-09, 3.1D-15, -5.7D-02, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.517906 1 O px 7 0.262454 1 O px - 18 0.252438 3 H s 16 -0.252438 2 H s + 16 -0.252438 2 H s 18 0.252438 3 H s Vector 4 Occ=2.000000D+00 E=-5.352782D-01 - MO Center= -7.0D-10, 5.5D-15, 1.9D-01, r^2= 6.2D-01 + MO Center= -7.0D-10, -3.8D-15, 1.9D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.593890 1 O pz 9 0.452414 1 O pz 6 0.267509 1 O s Vector 5 Occ=2.000000D+00 E=-4.957061D-01 - MO Center= 8.9D-10, 6.3D-14, 7.5D-02, r^2= 6.1D-01 + MO Center= 8.9D-10, 3.3D-14, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635301 1 O py 8 0.516295 1 O py Vector 6 Occ=0.000000D+00 E= 2.311825D-01 - MO Center= -3.3D-08, -2.3D-14, -4.1D-01, r^2= 2.9D+00 + MO Center= -3.3D-08, -1.0D-14, -4.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.672487 1 O s 17 -1.140326 2 H s 19 -1.140326 3 H s 9 -0.363047 1 O pz Vector 7 Occ=0.000000D+00 E= 3.206555D-01 - MO Center= 3.4D-08, -1.5D-16, -4.6D-01, r^2= 3.1D+00 + MO Center= 3.4D-08, -5.4D-17, -4.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.538927 3 H s 17 -1.538927 2 H s + 17 -1.538927 2 H s 19 1.538927 3 H s 7 -0.934810 1 O px 3 -0.283716 1 O px Vector 8 Occ=0.000000D+00 E= 1.067803D+00 - MO Center= -3.2D-08, -2.0D-15, -3.3D-01, r^2= 1.0D+00 + MO Center= -3.2D-08, -1.2D-15, -3.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.843403 2 H s 18 0.843403 3 H s @@ -176824,13 +177704,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.214123 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.173071D+00 - MO Center= 4.3D-10, -3.9D-11, 9.0D-02, r^2= 1.1D+00 + MO Center= 4.3D-10, -2.6D-11, 9.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033913 1 O py 4 -0.965564 1 O py Vector 10 Occ=0.000000D+00 E= 1.173157D+00 - MO Center= -3.2D-08, 3.9D-11, 4.9D-01, r^2= 9.5D-01 + MO Center= -3.2D-08, 2.6D-11, 4.9D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.248325 1 O s 5 -0.887030 1 O pz @@ -176840,14 +177720,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.153339 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.244973D+00 - MO Center= 3.9D-08, -1.8D-15, 2.5D-01, r^2= 1.1D+00 + MO Center= 3.9D-08, -3.7D-16, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.344280 1 O px 18 -0.854322 3 H s - 16 0.854322 2 H s 12 0.485457 1 O dxz + 7 1.344280 1 O px 16 0.854322 2 H s + 18 -0.854322 3 H s 12 0.485457 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.417979D+00 - MO Center= -1.7D-07, 4.3D-14, -3.3D-01, r^2= 1.7D+00 + MO Center= -1.7D-07, 1.1D-14, -3.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.024035 1 O s 2 -1.685472 1 O s @@ -176857,22 +177737,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.414955 1 O pz Vector 13 Occ=0.000000D+00 E= 1.440720D+00 - MO Center= 1.9D-07, -1.1D-15, -3.6D-02, r^2= 1.4D+00 + MO Center= 1.9D-07, -3.4D-16, -3.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.565158 1 O px 19 -1.075221 3 H s - 17 1.075221 2 H s 3 -1.073816 1 O px - 18 0.207785 3 H s 16 -0.207785 2 H s + 7 1.565158 1 O px 3 -1.073816 1 O px + 17 1.075221 2 H s 19 -1.075221 3 H s + 16 -0.207785 2 H s 18 0.207785 3 H s 12 -0.166086 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.988054D+00 - MO Center= 3.1D-10, -1.0D-14, 9.2D-02, r^2= 6.1D-01 + MO Center= 3.1D-10, -2.4D-15, 9.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.070460D+00 - MO Center= 4.0D-10, -6.9D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 4.0D-10, -2.9D-16, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.970954 1 O dzz 13 -0.706065 1 O dyy @@ -176885,9 +177765,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.859496448248 0.000000000000 -0.000000031523 - 0.000000000000 5.346967674529 0.000000000000 - -0.000000031523 0.000000000000 4.487471226281 + 0.859496448158 0.000000000000 -0.000000031525 + 0.000000000000 5.346967673109 0.000000000000 + -0.000000031525 0.000000000000 4.487471224951 Mulliken analysis of the total density -------------------------------------- @@ -176903,17 +177783,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.640142 0.000000 0.344111 2 2 0 0 -2.491733 0.000000 4.452629 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.236812 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.879585 0.000000 0.780077 NWChem Property Module @@ -176930,14 +177810,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6401420065 A.U. DMX -0.0000000072 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6401420065 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6401420065 A.U. Dipole moment 1.6270909824 Debye(s) DMX -0.0000000182 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.6270909824 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.6270909824 DEBYE(S) @@ -176958,8 +177838,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -176973,7 +177853,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 100.0s + Forming initial guess at 194.4s Loading old vectors from job with title : @@ -176981,7 +177861,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 100.0s + Starting SCF solution at 194.4s @@ -176996,98 +177876,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9796106395 1.09D-01 5.51D-02 93.7 - 2 -75.9803590200 7.62D-03 4.96D-03 93.8 - 3 -75.9803655330 2.72D-05 1.38D-05 93.8 - 4 -75.9803655330 2.23D-08 1.05D-08 93.8 + 1 -75.9796106395 1.09D-01 5.51D-02 190.8 + 2 -75.9803590200 7.62D-03 4.96D-03 190.8 + 3 -75.9803655329 2.72D-05 1.38D-05 190.9 + 4 -75.9803655330 2.23D-08 1.05D-08 191.0 Final RHF results ------------------ - Total SCF energy = -75.980365532996 - One-electron energy = -124.428337427622 - Two-electron energy = 38.512353207501 - Nuclear repulsion energy = 9.935618687124 + Total SCF energy = -75.980365532957 + One-electron energy = -124.428337430264 + Two-electron energy = 38.512353208598 + Nuclear repulsion energy = 9.935618688709 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5265 - 2 -1.3573 - 3 -0.8054 - 4 -0.5211 - 5 -0.4915 - 6 0.2278 - 7 0.3181 - 8 1.0182 - 9 1.1737 - 10 1.1754 - 11 1.3066 - 12 1.4087 - 13 1.4399 - 14 1.9863 - 15 2.0846 + 1 -20.5265 + 2 -1.3573 + 3 -0.8054 + 4 -0.5211 + 5 -0.4915 + 6 0.2278 + 7 0.3181 + 8 1.0182 + 9 1.1737 + 10 1.1754 + 11 1.3066 + 12 1.4087 + 13 1.4399 + 14 1.9863 + 15 2.0846 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.357283D+00 - MO Center= 5.8D-09, -9.9D-15, -2.6D-02, r^2= 5.0D-01 + MO Center= 5.8D-09, -2.7D-15, -2.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478119 1 O s 6 0.423323 1 O s 1 -0.211831 1 O s Vector 3 Occ=2.000000D+00 E=-8.053776D-01 - MO Center= -6.8D-09, 1.2D-14, -4.6D-02, r^2= 7.1D-01 + MO Center= -6.8D-09, 3.1D-15, -4.6D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514790 1 O px 7 0.261382 1 O px - 18 0.253320 3 H s 16 -0.253320 2 H s + 16 -0.253320 2 H s 18 0.253320 3 H s Vector 4 Occ=2.000000D+00 E=-5.211232D-01 - MO Center= -5.1D-10, 6.8D-15, 1.8D-01, r^2= 6.3D-01 + MO Center= -5.1D-10, -4.0D-15, 1.8D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.600077 1 O pz 9 0.466719 1 O pz 6 0.242367 1 O s Vector 5 Occ=2.000000D+00 E=-4.915134D-01 - MO Center= 8.0D-10, 6.3D-14, 7.2D-02, r^2= 6.1D-01 + MO Center= 8.0D-10, 3.4D-14, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634074 1 O py 8 0.517716 1 O py Vector 6 Occ=0.000000D+00 E= 2.277556D-01 - MO Center= -3.3D-08, -2.2D-14, -3.5D-01, r^2= 2.9D+00 + MO Center= -3.3D-08, -1.0D-14, -3.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.658626 1 O s 17 -1.128586 2 H s 19 -1.128586 3 H s 9 -0.325309 1 O pz Vector 7 Occ=0.000000D+00 E= 3.180729D-01 - MO Center= 3.5D-08, -1.4D-16, -4.1D-01, r^2= 3.2D+00 + MO Center= 3.5D-08, -4.8D-17, -4.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.515030 3 H s 17 -1.515030 2 H s + 17 -1.515030 2 H s 19 1.515030 3 H s 7 -0.946571 1 O px 3 -0.282233 1 O px Vector 8 Occ=0.000000D+00 E= 1.018187D+00 - MO Center= -2.7D-08, -1.0D-14, -3.2D-01, r^2= 1.0D+00 + MO Center= -2.7D-08, -8.1D-15, -3.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.845109 2 H s 18 0.845109 3 H s - 6 -0.587531 1 O s 9 0.464902 1 O pz + 6 -0.587532 1 O s 9 0.464902 1 O pz 17 -0.274004 2 H s 19 -0.274004 3 H s 10 0.243151 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.173746D+00 - MO Center= -1.0D-08, -1.4D-12, 4.7D-01, r^2= 9.9D-01 + MO Center= -1.0D-08, -1.0D-12, 4.7D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.067898 1 O s 5 -0.909593 1 O pz @@ -177096,20 +177976,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.156115 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.175443D+00 - MO Center= 3.9D-10, 1.4D-12, 8.5D-02, r^2= 1.1D+00 + MO Center= 4.0D-10, 1.0D-12, 8.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033253 1 O py 4 -0.966386 1 O py Vector 11 Occ=0.000000D+00 E= 1.306583D+00 - MO Center= 1.3D-08, -2.2D-15, 2.3D-01, r^2= 1.1D+00 + MO Center= 1.3D-08, -4.5D-16, 2.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.268943 1 O px 18 -0.881106 3 H s - 16 0.881106 2 H s 12 0.555364 1 O dxz + 7 1.268943 1 O px 16 0.881106 2 H s + 18 -0.881106 3 H s 12 0.555364 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.408725D+00 - MO Center= -1.1D-07, 4.6D-14, -2.9D-01, r^2= 1.8D+00 + MO Center= -1.1D-07, 1.2D-14, -2.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.009713 1 O s 2 -1.694875 1 O s @@ -177119,20 +177999,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.372471 1 O pz Vector 13 Occ=0.000000D+00 E= 1.439905D+00 - MO Center= 1.2D-07, -1.4D-15, 5.8D-03, r^2= 1.4D+00 + MO Center= 1.2D-07, -4.3D-16, 5.8D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.676072 1 O px 3 -1.076865 1 O px - 19 -1.071980 3 H s 17 1.071980 2 H s + 17 1.071980 2 H s 19 -1.071980 3 H s Vector 14 Occ=0.000000D+00 E= 1.986343D+00 - MO Center= 3.1D-10, -9.8D-15, 8.7D-02, r^2= 6.1D-01 + MO Center= 3.1D-10, -2.0D-15, 8.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.084562D+00 - MO Center= 4.0D-10, -7.7D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 4.0D-10, -6.7D-17, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.947896 1 O dzz 13 -0.755291 1 O dyy @@ -177145,9 +178025,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.666138973552 0.000000000000 -0.000000027779 - 0.000000000000 5.500234144463 0.000000000000 - -0.000000027779 0.000000000000 4.834095170911 + 0.666138973485 0.000000000000 -0.000000027782 + 0.000000000000 5.500234142696 0.000000000000 + -0.000000027782 0.000000000000 4.834095169211 Mulliken analysis of the total density -------------------------------------- @@ -177163,17 +178043,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.578580 0.000000 0.417135 2 2 0 0 -2.288521 0.000000 4.796562 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.257336 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.993076 0.000000 0.612809 NWChem Property Module @@ -177190,14 +178070,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.5785795434 A.U. DMX -0.0000000071 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.5785795434 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.5785795434 A.U. Dipole moment 1.4706136266 Debye(s) DMX -0.0000000182 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.4706136266 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.4706136266 DEBYE(S) @@ -177218,8 +178098,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -177233,7 +178113,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 100.1s + Forming initial guess at 194.6s Loading old vectors from job with title : @@ -177241,7 +178121,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 100.1s + Starting SCF solution at 194.6s @@ -177256,89 +178136,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9753488780 1.12D-01 5.51D-02 93.9 - 2 -75.9761794081 8.58D-03 5.33D-03 93.9 - 3 -75.9761890080 3.32D-05 1.79D-05 93.9 - 4 -75.9761890080 3.89D-08 1.68D-08 94.0 + 1 -75.9753488780 1.12D-01 5.51D-02 191.1 + 2 -75.9761794081 8.58D-03 5.33D-03 191.1 + 3 -75.9761890079 3.32D-05 1.79D-05 191.2 + 4 -75.9761890080 3.89D-08 1.68D-08 191.3 Final RHF results ------------------ - Total SCF energy = -75.976189008017 - One-electron energy = -124.185823309776 - Two-electron energy = 38.428041869639 - Nuclear repulsion energy = 9.781592432121 + Total SCF energy = -75.976189007979 + One-electron energy = -124.185823312382 + Two-electron energy = 38.428041870738 + Nuclear repulsion energy = 9.781592433665 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5239 - 2 -1.3447 - 3 -0.8019 - 4 -0.5077 - 5 -0.4867 - 6 0.2223 - 7 0.3154 - 8 0.9732 - 9 1.1769 - 10 1.1782 - 11 1.3639 - 12 1.3976 - 13 1.4446 - 14 1.9869 - 15 2.0963 + 1 -20.5239 + 2 -1.3447 + 3 -0.8019 + 4 -0.5077 + 5 -0.4867 + 6 0.2223 + 7 0.3154 + 8 0.9732 + 9 1.1769 + 10 1.1782 + 11 1.3639 + 12 1.3976 + 13 1.4446 + 14 1.9869 + 15 2.0963 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.344741D+00 - MO Center= 5.1D-09, -9.6D-15, -1.3D-02, r^2= 5.1D-01 + MO Center= 5.1D-09, -2.4D-15, -1.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477973 1 O s 6 0.431082 1 O s 1 -0.212208 1 O s Vector 3 Occ=2.000000D+00 E=-8.018600D-01 - MO Center= -5.9D-09, 1.2D-14, -3.4D-02, r^2= 7.3D-01 + MO Center= -5.9D-09, 3.1D-15, -3.4D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511084 1 O px 7 0.263003 1 O px - 18 0.253186 3 H s 16 -0.253186 2 H s + 16 -0.253186 2 H s 18 0.253186 3 H s Vector 4 Occ=2.000000D+00 E=-5.077031D-01 - MO Center= -3.1D-10, 9.1D-15, 1.6D-01, r^2= 6.3D-01 + MO Center= -3.1D-10, -3.6D-15, 1.6D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.605755 1 O pz 9 0.480303 1 O pz 6 0.215144 1 O s Vector 5 Occ=2.000000D+00 E=-4.867134D-01 - MO Center= 7.1D-10, 6.2D-14, 6.9D-02, r^2= 6.1D-01 + MO Center= 7.1D-10, 3.5D-14, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632726 1 O py 8 0.519255 1 O py Vector 6 Occ=0.000000D+00 E= 2.223025D-01 - MO Center= -3.2D-08, -2.1D-14, -2.8D-01, r^2= 3.0D+00 + MO Center= -3.2D-08, -9.6D-15, -2.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.635093 1 O s 17 -1.110769 2 H s 19 -1.110768 3 H s 9 -0.285713 1 O pz Vector 7 Occ=0.000000D+00 E= 3.154107D-01 - MO Center= 3.3D-08, -1.4D-16, -3.5D-01, r^2= 3.3D+00 + MO Center= 3.4D-08, -5.3D-17, -3.5D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.489387 3 H s 17 -1.489387 2 H s + 17 -1.489387 2 H s 19 1.489387 3 H s 7 -0.955742 1 O px 3 -0.282008 1 O px Vector 8 Occ=0.000000D+00 E= 9.731813D-01 - MO Center= -2.3D-08, -1.4D-14, -2.9D-01, r^2= 1.1D+00 + MO Center= -2.3D-08, -1.2D-14, -2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.835096 2 H s 18 0.835096 3 H s @@ -177347,7 +178227,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.247011 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.176897D+00 - MO Center= -4.4D-09, -1.3D-12, 4.2D-01, r^2= 1.0D+00 + MO Center= -4.4D-09, -1.0D-12, 4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.944223 1 O pz 5 -0.924301 1 O pz @@ -177355,22 +178235,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.201612 1 O dxx 15 -0.156349 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.178197D+00 - MO Center= 3.6D-10, 1.2D-12, 8.0D-02, r^2= 1.1D+00 + MO Center= 3.6D-10, 1.0D-12, 8.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032526 1 O py 4 -0.967283 1 O py Vector 11 Occ=0.000000D+00 E= 1.363913D+00 - MO Center= -2.3D-08, -1.2D-15, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.3D-08, 2.3D-16, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.906317 3 H s 16 -0.906317 2 H s + 16 -0.906317 2 H s 18 0.906317 3 H s 7 -0.824585 1 O px 12 -0.596093 1 O dxz 3 -0.339419 1 O px 17 0.185150 2 H s 19 -0.185150 3 H s Vector 12 Occ=0.000000D+00 E= 1.397646D+00 - MO Center= -1.1D-08, 5.2D-14, -2.5D-01, r^2= 1.8D+00 + MO Center= -1.1D-08, 1.4D-14, -2.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.989260 1 O s 2 -1.700355 1 O s @@ -177380,20 +178260,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.326123 1 O pz Vector 13 Occ=0.000000D+00 E= 1.444624D+00 - MO Center= 5.3D-08, -2.4D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= 5.3D-08, -5.8D-16, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.964008 1 O px 19 -1.046172 3 H s - 17 1.046172 2 H s 3 -1.027494 1 O px + 7 1.964008 1 O px 17 1.046172 2 H s + 19 -1.046172 3 H s 3 -1.027494 1 O px Vector 14 Occ=0.000000D+00 E= 1.986853D+00 - MO Center= 2.9D-10, -1.0D-14, 8.2D-02, r^2= 6.1D-01 + MO Center= 2.9D-10, -2.7D-15, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.096324D+00 - MO Center= 3.8D-10, -7.4D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= 3.8D-10, -2.2D-16, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.926193 1 O dzz 13 -0.791836 1 O dyy @@ -177405,9 +178285,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.497386634301 0.000000000000 -0.000000024172 - 0.000000000000 5.690999475630 0.000000000000 - -0.000000024172 0.000000000000 5.193612841328 + 0.497386633986 0.000000000000 -0.000000024174 + 0.000000000000 5.690999473847 0.000000000000 + -0.000000024174 0.000000000000 5.193612839860 Mulliken analysis of the total density -------------------------------------- @@ -177423,17 +178303,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.512570 0.000000 0.490159 2 2 0 0 -2.078161 0.000000 5.153288 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.283680 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.099545 0.000000 0.468600 NWChem Property Module @@ -177448,19 +178328,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5125703104 A.U. + Dipole moment 0.5125703103 A.U. DMX -0.0000000070 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5125703104 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5125703103 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5125703104 A.U. + Total dipole 0.5125703103 A.U. - Dipole moment 1.3028336235 Debye(s) + Dipole moment 1.3028336232 Debye(s) DMX -0.0000000178 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3028336235 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.3028336232 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3028336235 DEBYE(S) + Total dipole 1.3028336232 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -177478,8 +178358,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -177493,7 +178373,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 100.3s + Forming initial guess at 194.9s Loading old vectors from job with title : @@ -177501,7 +178381,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 100.3s + Starting SCF solution at 194.9s @@ -177516,89 +178396,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9702555486 1.14D-01 5.46D-02 94.0 - 2 -75.9711749879 9.52D-03 5.45D-03 94.0 - 3 -75.9711886634 4.36D-05 2.15D-05 94.1 - 4 -75.9711886635 5.90D-08 2.72D-08 94.1 + 1 -75.9702555486 1.14D-01 5.46D-02 191.3 + 2 -75.9711749879 9.52D-03 5.45D-03 191.4 + 3 -75.9711886633 4.36D-05 2.15D-05 191.5 + 4 -75.9711886635 5.90D-08 2.72D-08 191.6 Final RHF results ------------------ - Total SCF energy = -75.971188663481 - One-electron energy = -123.901382765361 - Two-electron energy = 38.327510226061 - Nuclear repulsion energy = 9.602683875819 + Total SCF energy = -75.971188663456 + One-electron energy = -123.901382768284 + Two-electron energy = 38.327510227280 + Nuclear repulsion energy = 9.602683877548 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5212 - 2 -1.3312 - 3 -0.7942 - 4 -0.4952 - 5 -0.4813 - 6 0.2148 - 7 0.3127 - 8 0.9349 - 9 1.1808 - 10 1.1813 - 11 1.3852 - 12 1.3884 - 13 1.4818 - 14 1.9897 - 15 2.1064 + 1 -20.5212 + 2 -1.3312 + 3 -0.7942 + 4 -0.4952 + 5 -0.4813 + 6 0.2148 + 7 0.3127 + 8 0.9349 + 9 1.1808 + 10 1.1813 + 11 1.3852 + 12 1.3884 + 13 1.4818 + 14 1.9897 + 15 2.1064 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.331194D+00 - MO Center= 4.4D-09, -8.9D-15, -4.7D-04, r^2= 5.2D-01 + MO Center= 4.4D-09, -1.9D-15, -4.7D-04, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477546 1 O s 6 0.438501 1 O s 1 -0.212444 1 O s Vector 3 Occ=2.000000D+00 E=-7.942024D-01 - MO Center= -5.1D-09, 1.2D-14, -2.1D-02, r^2= 7.5D-01 + MO Center= -5.1D-09, 3.1D-15, -2.1D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.506707 1 O px 7 0.267240 1 O px - 18 0.252065 3 H s 16 -0.252065 2 H s + 16 -0.252065 2 H s 18 0.252065 3 H s Vector 4 Occ=2.000000D+00 E=-4.952184D-01 - MO Center= -1.3D-10, 1.3D-14, 1.4D-01, r^2= 6.3D-01 + MO Center= -1.3D-10, -2.5D-15, 1.4D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.610895 1 O pz 9 0.492768 1 O pz 6 0.185802 1 O s Vector 5 Occ=2.000000D+00 E=-4.813346D-01 - MO Center= 6.1D-10, 5.9D-14, 6.6D-02, r^2= 6.1D-01 + MO Center= 6.1D-10, 3.6D-14, 6.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631293 1 O py 8 0.520870 1 O py Vector 6 Occ=0.000000D+00 E= 2.147924D-01 - MO Center= -3.0D-08, -1.9D-14, -2.2D-01, r^2= 3.0D+00 + MO Center= -3.0D-08, -9.0D-15, -2.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.602313 1 O s 17 -1.087478 2 H s 19 -1.087478 3 H s 9 -0.244197 1 O pz Vector 7 Occ=0.000000D+00 E= 3.127275D-01 - MO Center= 3.1D-08, -1.5D-16, -2.9D-01, r^2= 3.4D+00 + MO Center= 3.1D-08, -6.0D-17, -2.9D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.461706 3 H s 17 -1.461706 2 H s + 17 -1.461706 2 H s 19 1.461706 3 H s 7 -0.961998 1 O px 3 -0.283149 1 O px Vector 8 Occ=0.000000D+00 E= 9.348910D-01 - MO Center= -1.9D-08, -1.6D-14, -2.4D-01, r^2= 1.2D+00 + MO Center= -1.9D-08, -1.5D-14, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.824517 2 H s 18 0.824517 3 H s @@ -177607,7 +178487,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.244268 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.180767D+00 - MO Center= -2.0D-09, -1.8D-12, 3.6D-01, r^2= 1.0D+00 + MO Center= -2.0D-09, -1.7D-12, 3.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.974031 1 O pz 5 -0.937104 1 O pz @@ -177615,13 +178495,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.162335 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.181345D+00 - MO Center= 3.2D-10, 1.8D-12, 7.6D-02, r^2= 1.1D+00 + MO Center= 3.2D-10, 1.7D-12, 7.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031754 1 O py 4 -0.968231 1 O py Vector 11 Occ=0.000000D+00 E= 1.385219D+00 - MO Center= -8.1D-07, 5.8D-14, -2.1D-01, r^2= 1.8D+00 + MO Center= -8.1D-07, 1.8D-14, -2.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.960053 1 O s 2 -1.701762 1 O s @@ -177631,31 +178511,31 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.277443 1 O pz Vector 12 Occ=0.000000D+00 E= 1.388352D+00 - MO Center= 8.2D-07, -8.8D-17, -4.6D-02, r^2= 1.1D+00 + MO Center= 8.2D-07, 7.5D-17, -4.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.783471 1 O px 18 -0.772942 3 H s - 16 0.772942 2 H s 19 0.641021 3 H s - 17 -0.641019 2 H s 12 0.448239 1 O dxz + 3 0.783471 1 O px 16 0.772942 2 H s + 18 -0.772942 3 H s 17 -0.641019 2 H s + 19 0.641021 3 H s 12 0.448239 1 O dxz 7 -0.177635 1 O px Vector 13 Occ=0.000000D+00 E= 1.481841D+00 - MO Center= 5.5D-09, -4.1D-15, 3.2D-01, r^2= 1.3D+00 + MO Center= 5.5D-09, -9.7D-16, 3.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.140989 1 O px 19 -0.825539 3 H s - 17 0.825539 2 H s 3 -0.748444 1 O px - 18 -0.528765 3 H s 16 0.528765 2 H s + 7 2.140989 1 O px 17 0.825539 2 H s + 19 -0.825539 3 H s 3 -0.748444 1 O px + 16 0.528765 2 H s 18 -0.528765 3 H s 12 0.481813 1 O dxz Vector 14 Occ=0.000000D+00 E= 1.989661D+00 - MO Center= 2.7D-10, -9.6D-15, 7.7D-02, r^2= 6.1D-01 + MO Center= 2.7D-10, -1.8D-15, 7.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.106407D+00 - MO Center= 3.5D-10, -6.9D-15, 9.1D-02, r^2= 6.1D-01 + MO Center= 3.5D-10, -6.8D-16, 9.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.907432 1 O dzz 13 -0.818418 1 O dyy @@ -177667,9 +178547,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.353239430496 0.000000000000 -0.000000020701 - 0.000000000000 5.919263668029 0.000000000000 - -0.000000020701 0.000000000000 5.566024237533 + 0.353239430239 0.000000000000 -0.000000020704 + 0.000000000000 5.919263665909 0.000000000000 + -0.000000020704 0.000000000000 5.566024235670 Mulliken analysis of the total density -------------------------------------- @@ -177685,17 +178565,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.441845 0.000000 0.563183 2 2 0 0 -1.859493 0.000000 5.522808 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.315059 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.197713 0.000000 0.347450 NWChem Property Module @@ -177710,19 +178590,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4418451008 A.U. + Dipole moment 0.4418451006 A.U. DMX -0.0000000067 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4418451008 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4418451006 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4418451008 A.U. + Total dipole 0.4418451006 A.U. - Dipole moment 1.1230667130 Debye(s) + Dipole moment 1.1230667127 Debye(s) DMX -0.0000000170 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1230667130 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1230667127 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.1230667130 DEBYE(S) + Total dipole 1.1230667127 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -177740,8 +178620,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -177755,7 +178635,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 100.4s + Forming initial guess at 195.2s Loading old vectors from job with title : @@ -177763,7 +178643,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 100.4s + Starting SCF solution at 195.2s @@ -177778,85 +178658,85 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9641903734 1.16D-01 5.36D-02 94.2 - 2 -75.9651993630 1.04D-02 5.78D-03 94.2 - 3 -75.9652183393 5.57D-05 2.64D-05 94.2 - 4 -75.9652183395 8.89D-08 4.45D-08 94.3 + 1 -75.9641903734 1.16D-01 5.36D-02 191.6 + 2 -75.9651993630 1.04D-02 5.78D-03 191.7 + 3 -75.9652183393 5.57D-05 2.64D-05 191.8 + 4 -75.9652183395 8.89D-08 4.45D-08 191.8 Final RHF results ------------------ - Total SCF energy = -75.965218339482 - One-electron energy = -123.581662416564 - Two-electron energy = 38.213216847139 - Nuclear repulsion energy = 9.403227229943 + Total SCF energy = -75.965218339475 + One-electron energy = -123.581662419777 + Two-electron energy = 38.213216848463 + Nuclear repulsion energy = 9.403227231839 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5187 - 2 -1.3168 - 3 -0.7828 - 4 -0.4838 - 5 -0.4755 - 6 0.2053 - 7 0.3100 - 8 0.9036 - 9 1.1848 - 10 1.1849 - 11 1.3719 - 12 1.3803 - 13 1.5490 - 14 1.9947 - 15 2.1154 + 1 -20.5187 + 2 -1.3168 + 3 -0.7828 + 4 -0.4838 + 5 -0.4755 + 6 0.2053 + 7 0.3100 + 8 0.9036 + 9 1.1848 + 10 1.1849 + 11 1.3719 + 12 1.3803 + 13 1.5490 + 14 1.9947 + 15 2.1154 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.316820D+00 - MO Center= 3.6D-09, -6.8D-15, 1.1D-02, r^2= 5.2D-01 + MO Center= 3.6D-09, -3.7D-16, 1.1D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476894 1 O s 6 0.445658 1 O s 1 -0.212582 1 O s Vector 3 Occ=2.000000D+00 E=-7.828421D-01 - MO Center= -4.2D-09, 1.2D-14, -8.3D-03, r^2= 7.7D-01 + MO Center= -4.2D-09, 3.1D-15, -8.3D-03, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501614 1 O px 7 0.273728 1 O px - 18 0.250058 3 H s 16 -0.250058 2 H s + 16 -0.250058 2 H s 18 0.250058 3 H s Vector 4 Occ=2.000000D+00 E=-4.838223D-01 - MO Center= 2.4D-11, 2.0D-14, 1.3D-01, r^2= 6.3D-01 + MO Center= 2.4D-11, 1.4D-15, 1.3D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.615439 1 O pz 9 0.503736 1 O pz 6 0.154382 1 O s Vector 5 Occ=2.000000D+00 E=-4.754553D-01 - MO Center= 5.2D-10, 4.9D-14, 6.3D-02, r^2= 6.1D-01 + MO Center= 5.2D-10, 3.4D-14, 6.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.629831 1 O py 8 0.522498 1 O py Vector 6 Occ=0.000000D+00 E= 2.053247D-01 - MO Center= -2.6D-08, -1.8D-14, -1.6D-01, r^2= 3.0D+00 + MO Center= -2.6D-08, -8.5D-15, -1.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.560883 1 O s 17 -1.059655 2 H s 19 -1.059655 3 H s 9 -0.200834 1 O pz Vector 7 Occ=0.000000D+00 E= 3.100274D-01 - MO Center= 2.7D-08, -1.3D-16, -2.2D-01, r^2= 3.4D+00 + MO Center= 2.7D-08, -5.1D-17, -2.2D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.431777 3 H s 17 -1.431777 2 H s + 17 -1.431777 2 H s 19 1.431777 3 H s 7 -0.965139 1 O px 3 -0.285735 1 O px Vector 8 Occ=0.000000D+00 E= 9.036412D-01 @@ -177869,20 +178749,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.185228 1 O pz Vector 9 Occ=0.000000D+00 E= 1.184820D+00 - MO Center= -9.2D-10, -1.3D-11, 3.0D-01, r^2= 1.1D+00 + MO Center= -9.2D-10, -1.6D-11, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.994404 1 O pz 5 -0.948216 1 O pz 6 0.616873 1 O s 2 -0.300492 1 O s Vector 10 Occ=0.000000D+00 E= 1.184861D+00 - MO Center= 2.9D-10, 1.3D-11, 7.1D-02, r^2= 1.1D+00 + MO Center= 2.9D-10, 1.5D-11, 7.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.030967 1 O py 4 -0.969191 1 O py Vector 11 Occ=0.000000D+00 E= 1.371944D+00 - MO Center= -2.8D-07, 6.3D-14, -1.6D-01, r^2= 1.9D+00 + MO Center= -2.8D-07, 2.3D-14, -1.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.921343 1 O s 2 -1.699171 1 O s @@ -177892,31 +178772,31 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.227452 1 O pz Vector 12 Occ=0.000000D+00 E= 1.380305D+00 - MO Center= 2.9D-07, 1.5D-17, -5.5D-02, r^2= 1.2D+00 + MO Center= 2.9D-07, 1.7D-17, -5.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.911409 1 O px 19 0.776217 3 H s - 17 -0.776216 2 H s 18 -0.672119 3 H s - 16 0.672119 2 H s 7 -0.572381 1 O px + 3 0.911409 1 O px 17 -0.776216 2 H s + 19 0.776217 3 H s 16 0.672119 2 H s + 18 -0.672119 3 H s 7 -0.572381 1 O px 12 0.300900 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.548991D+00 - MO Center= 4.3D-10, -4.5D-15, 3.4D-01, r^2= 1.2D+00 + MO Center= 4.3D-10, -1.2D-15, 3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.084674 1 O px 18 -0.699473 3 H s - 16 0.699473 2 H s 19 -0.666700 3 H s - 17 0.666700 2 H s 12 0.625199 1 O dxz + 7 2.084674 1 O px 16 0.699473 2 H s + 18 -0.699473 3 H s 17 0.666700 2 H s + 19 -0.666700 3 H s 12 0.625199 1 O dxz 3 -0.583965 1 O px Vector 14 Occ=0.000000D+00 E= 1.994732D+00 - MO Center= 2.3D-10, -9.9D-15, 7.2D-02, r^2= 6.1D-01 + MO Center= 2.3D-10, -1.8D-15, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.115355D+00 - MO Center= 3.1D-10, -7.0D-15, 8.3D-02, r^2= 6.1D-01 + MO Center= 3.1D-10, -3.2D-16, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.892298 1 O dzz 13 -0.837329 1 O dyy @@ -177928,9 +178808,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.233697362136 0.000000000000 -0.000000017367 - 0.000000000000 6.185026721660 0.000000000000 - -0.000000017367 0.000000000000 5.951329359525 + 0.233697361934 0.000000000000 -0.000000017369 + 0.000000000000 6.185026719177 0.000000000000 + -0.000000017369 0.000000000000 5.951329357243 Mulliken analysis of the total density -------------------------------------- @@ -177946,17 +178826,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.366450 0.000000 0.636207 2 2 0 0 -1.632479 0.000000 5.905122 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.350569 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.286235 0.000000 0.249359 NWChem Property Module @@ -177971,19 +178851,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.3664500449 A.U. + Dipole moment 0.3664500448 A.U. DMX -0.0000000062 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.3664500449 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.3664500448 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.3664500449 A.U. + Total dipole 0.3664500448 A.U. - Dipole moment 0.9314301477 Debye(s) + Dipole moment 0.9314301473 Debye(s) DMX -0.0000000158 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9314301477 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9314301473 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 0.9314301477 DEBYE(S) + Total dipole 0.9314301473 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -178001,8 +178881,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -178016,7 +178896,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 100.6s + Forming initial guess at 195.5s Loading old vectors from job with title : @@ -178024,7 +178904,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 100.6s + Starting SCF solution at 195.5s @@ -178039,66 +178919,66 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7687351613 1.44D+00 8.78D-01 94.3 - 2 -75.9133655679 5.36D-01 2.28D-01 94.3 - 3 -75.9328646782 2.07D-01 1.01D-01 94.3 - 4 -75.9357623063 5.68D-02 2.53D-02 94.3 - 5 -75.9361835629 1.60D-03 7.87D-04 94.4 - 6 -75.9361838582 1.27D-06 8.25D-07 94.4 - 7 -75.9361838582 8.74D-08 5.19D-08 94.4 + 1 -75.7687351612 1.44D+00 8.78D-01 191.9 + 2 -75.9133655679 5.36D-01 2.28D-01 191.9 + 3 -75.9328646782 2.07D-01 1.01D-01 191.9 + 4 -75.9357623063 5.68D-02 2.53D-02 192.0 + 5 -75.9361835629 1.60D-03 7.87D-04 192.0 + 6 -75.9361838582 1.27D-06 8.25D-07 192.1 + 7 -75.9361838582 8.74D-08 5.19D-08 192.2 Final RHF results ------------------ - Total SCF energy = -75.936183858167 - One-electron energy = -122.489776921722 - Two-electron energy = 37.527739646427 - Nuclear repulsion energy = 9.025853417128 + Total SCF energy = -75.936183858182 + One-electron energy = -122.489776919304 + Two-electron energy = 37.527739645376 + Nuclear repulsion energy = 9.025853415746 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5857 - 2 -1.3710 - 3 -0.6645 - 4 -0.5858 - 5 -0.5102 - 6 0.1757 - 7 0.2905 - 8 0.9894 - 9 1.0445 - 10 1.1133 - 11 1.1577 - 12 1.3380 - 13 1.4182 - 14 2.0253 - 15 2.0577 + 1 -20.5857 + 2 -1.3710 + 3 -0.6645 + 4 -0.5858 + 5 -0.5102 + 6 0.1757 + 7 0.2905 + 8 0.9894 + 9 1.0445 + 10 1.1133 + 11 1.1577 + 12 1.3380 + 13 1.4182 + 14 2.0253 + 15 2.0577 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.371018D+00 - MO Center= 3.0D-09, -3.0D-15, -1.2D-01, r^2= 5.0D-01 + MO Center= 3.0D-09, 3.0D-16, -1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.458689 1 O s 6 0.423306 1 O s 1 -0.201952 1 O s Vector 3 Occ=2.000000D+00 E=-6.644865D-01 - MO Center= -2.9D-10, 3.2D-15, 9.3D-02, r^2= 7.9D-01 + MO Center= -2.9D-10, -2.7D-15, 9.3D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.468382 1 O pz 6 0.435543 1 O s 9 0.290065 1 O pz 2 0.231102 1 O s - 18 -0.204635 3 H s 16 -0.204635 2 H s + 16 -0.204635 2 H s 18 -0.204635 3 H s Vector 4 Occ=2.000000D+00 E=-5.857538D-01 - MO Center= -7.3D-09, 1.4D-14, -7.1D-02, r^2= 7.7D-01 + MO Center= -7.3D-09, 3.6D-15, -7.1D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.554722 1 O px 7 0.368944 1 O px @@ -178106,13 +178986,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.185875 2 H s 18 0.185875 3 H s Vector 5 Occ=2.000000D+00 E=-5.102197D-01 - MO Center= 1.0D-09, 5.8D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 1.0D-09, 3.7D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645231 1 O py 8 0.505047 1 O py Vector 6 Occ=0.000000D+00 E= 1.756635D-01 - MO Center= -2.5D-08, -1.8D-14, -9.2D-01, r^2= 1.9D+00 + MO Center= -2.5D-08, -6.6D-15, -9.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.142217 1 O s 17 -0.888204 2 H s @@ -178120,14 +179000,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.304066 1 O pz Vector 7 Occ=0.000000D+00 E= 2.905055D-01 - MO Center= 2.7D-08, -1.3D-16, -7.9D-01, r^2= 2.3D+00 + MO Center= 2.7D-08, -8.6D-17, -7.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.695867 3 H s 17 -1.695867 2 H s + 17 -1.695867 2 H s 19 1.695867 3 H s 7 -0.678319 1 O px 3 -0.322013 1 O px Vector 8 Occ=0.000000D+00 E= 9.893606D-01 - MO Center= -1.2D-07, -2.6D-16, -4.2D-01, r^2= 1.5D+00 + MO Center= -1.2D-07, 9.7D-18, -4.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.912115 2 H s 19 -0.912115 3 H s @@ -178135,57 +179015,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.348084 1 O px 12 -0.338240 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.044478D+00 - MO Center= 7.8D-08, -2.6D-15, -4.6D-01, r^2= 1.4D+00 + MO Center= 7.8D-08, -5.0D-15, -4.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.107172 1 O s 18 0.777365 3 H s - 16 0.777365 2 H s 2 -0.666630 1 O s - 19 -0.592891 3 H s 17 -0.592890 2 H s + 6 1.107172 1 O s 16 0.777365 2 H s + 18 0.777365 3 H s 2 -0.666630 1 O s + 17 -0.592890 2 H s 19 -0.592891 3 H s 5 0.347574 1 O pz 13 -0.304960 1 O dyy 9 0.246554 1 O pz 10 -0.225009 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.113330D+00 - MO Center= 1.5D-08, -2.6D-13, 5.6D-01, r^2= 1.0D+00 + MO Center= 1.5D-08, -1.9D-13, 5.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.969786 1 O s 2 -0.962866 1 O s 5 -0.712892 1 O pz 9 0.453680 1 O pz 15 -0.423255 1 O dzz 10 -0.337592 1 O dxx - 13 -0.314070 1 O dyy 18 -0.173118 3 H s - 16 -0.173118 2 H s + 13 -0.314070 1 O dyy 16 -0.173118 2 H s + 18 -0.173118 3 H s Vector 11 Occ=0.000000D+00 E= 1.157676D+00 - MO Center= 8.4D-10, 2.0D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 8.4D-10, 1.5D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038763 1 O py 4 -0.959005 1 O py Vector 12 Occ=0.000000D+00 E= 1.337996D+00 - MO Center= 6.8D-10, -1.2D-15, 5.5D-02, r^2= 1.4D+00 + MO Center= 6.8D-10, -4.2D-16, 5.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.353835 1 O px 19 -1.061130 3 H s - 17 1.061130 2 H s 3 -0.997112 1 O px - 18 0.183140 3 H s 16 -0.183140 2 H s + 7 1.353835 1 O px 17 1.061130 2 H s + 19 -1.061130 3 H s 3 -0.997112 1 O px + 16 -0.183140 2 H s 18 0.183140 3 H s Vector 13 Occ=0.000000D+00 E= 1.418179D+00 - MO Center= 1.0D-08, 3.4D-14, -1.2D-01, r^2= 1.4D+00 + MO Center= 1.0D-08, 1.7D-14, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.764664 1 O s 9 -1.538382 1 O pz 2 -1.085135 1 O s 5 0.660261 1 O pz - 19 -0.569193 3 H s 17 -0.569193 2 H s + 17 -0.569193 2 H s 19 -0.569193 3 H s 15 -0.561574 1 O dzz 16 -0.390947 2 H s 18 -0.390947 3 H s 10 -0.277542 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.025322D+00 - MO Center= 5.9D-10, -7.1D-15, 1.8D-01, r^2= 6.1D-01 + MO Center= 5.9D-10, -1.9D-16, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730119 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.057693D+00 - MO Center= 6.9D-10, -7.9D-16, 1.4D-01, r^2= 6.1D-01 + MO Center= 6.9D-10, -1.1D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.003965 1 O dxx 13 -0.613101 1 O dyy @@ -178194,13 +179074,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.844236117070 0.000000000000 -0.000000062784 - 0.000000000000 6.558894941322 0.000000000000 - -0.000000062784 0.000000000000 1.714658824252 + 4.844236118255 0.000000000000 -0.000000062785 + 0.000000000000 6.558894943297 0.000000000000 + -0.000000062785 0.000000000000 1.714658825042 Mulliken analysis of the total density -------------------------------------- @@ -178216,17 +179096,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.132621 0.000000 -0.494564 2 2 0 0 -4.636948 0.000000 1.701346 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.428823 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.350560 0.000000 4.354337 NWChem Property Module @@ -178239,21 +179119,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.1326212988 A.U. + Dipole moment 1.1326212989 A.U. DMX -0.0000000030 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1326212988 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1326212989 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.1326212988 A.U. + Total dipole 1.1326212989 A.U. - Dipole moment 2.8788579458 Debye(s) + Dipole moment 2.8788579459 Debye(s) DMX -0.0000000076 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8788579458 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8788579459 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8788579458 DEBYE(S) + Total dipole 2.8788579459 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -178271,8 +179151,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -178286,7 +179166,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 100.7s + Forming initial guess at 195.8s Loading old vectors from job with title : @@ -178294,7 +179174,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 100.7s + Starting SCF solution at 195.8s @@ -178309,63 +179189,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9515866972 1.40D-01 7.96D-02 94.5 - 2 -75.9534005977 1.25D-02 6.75D-03 94.5 - 3 -75.9534247930 4.83D-05 3.83D-05 94.5 - 4 -75.9534247933 7.30D-08 4.08D-08 94.6 + 1 -75.9515866972 1.40D-01 7.96D-02 192.2 + 2 -75.9534005977 1.25D-02 6.75D-03 192.3 + 3 -75.9534247930 4.83D-05 3.83D-05 192.4 + 4 -75.9534247933 7.30D-08 4.08D-08 192.5 Final RHF results ------------------ - Total SCF energy = -75.953424793267 - One-electron energy = -122.830120658143 - Two-electron energy = 37.686753725707 - Nuclear repulsion energy = 9.189942139169 + Total SCF energy = -75.953424793274 + One-electron energy = -122.830120655826 + Two-electron energy = 37.686753724694 + Nuclear repulsion energy = 9.189942137857 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5800 - 2 -1.3765 - 3 -0.6555 - 4 -0.6064 - 5 -0.5100 - 6 0.1844 - 7 0.2968 - 8 0.9732 - 9 1.0972 - 10 1.1367 - 11 1.1589 - 12 1.3486 - 13 1.4406 - 14 2.0255 - 15 2.0403 + 1 -20.5800 + 2 -1.3765 + 3 -0.6555 + 4 -0.6064 + 5 -0.5100 + 6 0.1844 + 7 0.2968 + 8 0.9732 + 9 1.0972 + 10 1.1367 + 11 1.1589 + 12 1.3486 + 13 1.4406 + 14 2.0255 + 15 2.0403 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.376485D+00 - MO Center= 3.4D-09, -3.0D-15, -1.2D-01, r^2= 4.9D-01 + MO Center= 3.4D-09, 1.4D-16, -1.2D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.460236 1 O s 6 0.418898 1 O s 1 -0.202483 1 O s Vector 3 Occ=2.000000D+00 E=-6.554910D-01 - MO Center= 9.2D-10, 2.1D-15, 1.3D-01, r^2= 7.5D-01 + MO Center= 9.2D-10, -4.0D-15, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.487086 1 O pz 6 0.424462 1 O s 9 0.308094 1 O pz 2 0.224549 1 O s - 18 -0.190657 3 H s 16 -0.190657 2 H s + 16 -0.190657 2 H s 18 -0.190657 3 H s Vector 4 Occ=2.000000D+00 E=-6.063987D-01 - MO Center= -8.6D-09, 1.4D-14, -8.5D-02, r^2= 7.6D-01 + MO Center= -8.6D-09, 3.5D-15, -8.5D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.545816 1 O px 7 0.355791 1 O px @@ -178373,13 +179253,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.181182 2 H s 19 0.181182 3 H s Vector 5 Occ=2.000000D+00 E=-5.099742D-01 - MO Center= 9.8D-10, 5.9D-14, 1.2D-01, r^2= 6.0D-01 + MO Center= 9.8D-10, 3.9D-14, 1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644045 1 O py 8 0.506293 1 O py Vector 6 Occ=0.000000D+00 E= 1.844451D-01 - MO Center= -2.4D-08, -1.9D-14, -9.2D-01, r^2= 2.0D+00 + MO Center= -2.4D-08, -6.9D-15, -9.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.216222 1 O s 17 -0.927282 2 H s @@ -178387,14 +179267,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.282983 1 O pz Vector 7 Occ=0.000000D+00 E= 2.968228D-01 - MO Center= 2.6D-08, -1.5D-16, -7.7D-01, r^2= 2.3D+00 + MO Center= 2.6D-08, -7.5D-17, -7.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.655867 3 H s 17 -1.655867 2 H s + 17 -1.655867 2 H s 19 1.655867 3 H s 7 -0.711522 1 O px 3 -0.326207 1 O px Vector 8 Occ=0.000000D+00 E= 9.732308D-01 - MO Center= -5.6D-08, -3.3D-16, -3.5D-01, r^2= 1.5D+00 + MO Center= -5.6D-08, 3.1D-17, -3.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.841648 2 H s 18 -0.841648 3 H s @@ -178402,51 +179282,51 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.408236 1 O px 12 0.321863 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.097226D+00 - MO Center= -9.1D-09, -8.9D-14, 1.3D-01, r^2= 1.8D+00 + MO Center= -9.1D-09, -4.1D-14, 1.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.072051 1 O s 2 -1.123561 1 O s - 18 0.544802 3 H s 16 0.544802 2 H s - 19 -0.539087 3 H s 17 -0.539087 2 H s + 16 0.544802 2 H s 18 0.544802 3 H s + 17 -0.539087 2 H s 19 -0.539087 3 H s 9 0.456672 1 O pz 13 -0.448818 1 O dyy 10 -0.374910 1 O dxx 15 -0.264672 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.136698D+00 - MO Center= 3.7D-08, -2.1D-13, 2.7D-03, r^2= 1.1D+00 + MO Center= 3.7D-08, -2.3D-13, 2.7D-03, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.841617 1 O pz 6 -0.751918 1 O s - 18 0.558092 3 H s 16 0.558092 2 H s + 16 0.558092 2 H s 18 0.558092 3 H s 9 -0.358422 1 O pz 15 0.302185 1 O dzz - 19 -0.299400 3 H s 17 -0.299400 2 H s + 17 -0.299400 2 H s 19 -0.299400 3 H s 2 0.292530 1 O s Vector 11 Occ=0.000000D+00 E= 1.158858D+00 - MO Center= 7.8D-10, 2.3D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 7.8D-10, 2.2D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038183 1 O py 4 -0.959792 1 O py Vector 12 Occ=0.000000D+00 E= 1.348618D+00 - MO Center= 8.2D-09, -1.3D-15, 4.2D-02, r^2= 1.4D+00 + MO Center= 8.2D-09, -3.8D-16, 4.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.373538 1 O px 19 -1.053084 3 H s - 17 1.053084 2 H s 3 -1.004950 1 O px - 18 0.182238 3 H s 16 -0.182238 2 H s + 7 1.373538 1 O px 17 1.053084 2 H s + 19 -1.053084 3 H s 3 -1.004950 1 O px + 16 -0.182238 2 H s 18 0.182238 3 H s Vector 13 Occ=0.000000D+00 E= 1.440631D+00 - MO Center= 5.5D-09, 3.3D-14, -1.2D-01, r^2= 1.4D+00 + MO Center= 5.5D-09, 1.7D-14, -1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.940317 1 O s 9 -1.534368 1 O pz 2 -1.127118 1 O s 15 -0.593359 1 O dzz - 19 -0.591306 3 H s 17 -0.591306 2 H s + 17 -0.591306 2 H s 19 -0.591306 3 H s 5 0.581718 1 O pz 16 -0.454612 2 H s 18 -0.454612 3 H s 10 -0.308234 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.025534D+00 - MO Center= 4.2D-10, -7.3D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 4.2D-10, -1.5D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730099 1 O dyz @@ -178461,13 +179341,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.368290621225 0.000000000000 -0.000000057775 - 0.000000000000 6.299673937701 0.000000000000 - -0.000000057775 0.000000000000 1.931383316476 + 4.368290622381 0.000000000000 -0.000000057775 + 0.000000000000 6.299673939493 0.000000000000 + -0.000000057775 0.000000000000 1.931383317112 Mulliken analysis of the total density -------------------------------------- @@ -178483,17 +179363,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.108658 0.000000 -0.421540 2 2 0 0 -4.452464 0.000000 1.916388 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.403505 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.499180 0.000000 3.922237 NWChem Property Module @@ -178506,21 +179386,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1086578357 A.U. DMX -0.0000000028 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1086578357 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1086578357 A.U. - Dipole moment 2.8179484376 Debye(s) + Dipole moment 2.8179484377 Debye(s) DMX -0.0000000071 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8179484376 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8179484377 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8179484376 DEBYE(S) + Total dipole 2.8179484377 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -178538,8 +179418,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -178553,7 +179433,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 100.9s + Forming initial guess at 196.1s Loading old vectors from job with title : @@ -178561,7 +179441,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 100.9s + Starting SCF solution at 196.1s @@ -178576,63 +179456,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9669383350 1.30D-01 6.80D-02 94.6 - 2 -75.9684219995 1.01D-02 5.47D-03 94.6 - 3 -75.9684366207 3.70D-05 2.74D-05 94.7 - 4 -75.9684366209 7.84D-08 5.01D-08 94.7 + 1 -75.9669383350 1.30D-01 6.80D-02 192.5 + 2 -75.9684219995 1.01D-02 5.47D-03 192.6 + 3 -75.9684366207 3.70D-05 2.74D-05 192.7 + 4 -75.9684366209 7.84D-08 5.01D-08 192.8 Final RHF results ------------------ - Total SCF energy = -75.968436620888 - One-electron energy = -123.147034787074 - Two-electron energy = 37.834489747128 - Nuclear repulsion energy = 9.344108419058 + Total SCF energy = -75.968436620891 + One-electron energy = -123.147034784916 + Two-electron energy = 37.834489746181 + Nuclear repulsion energy = 9.344108417844 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5743 - 2 -1.3805 - 3 -0.6461 - 4 -0.6286 - 5 -0.5096 - 6 0.1929 - 7 0.3030 - 8 0.9655 - 9 1.1119 - 10 1.1601 - 11 1.1866 - 12 1.3592 - 13 1.4657 - 14 2.0196 - 15 2.0271 + 1 -20.5743 + 2 -1.3805 + 3 -0.6461 + 4 -0.6286 + 5 -0.5096 + 6 0.1929 + 7 0.3030 + 8 0.9655 + 9 1.1119 + 10 1.1601 + 11 1.1866 + 12 1.3592 + 13 1.4657 + 14 2.0196 + 15 2.0271 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.380537D+00 - MO Center= 3.7D-09, -3.1D-15, -1.2D-01, r^2= 4.9D-01 + MO Center= 3.7D-09, 9.7D-18, -1.2D-01, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.462350 1 O s 6 0.414529 1 O s 1 -0.203165 1 O s Vector 3 Occ=2.000000D+00 E=-6.460524D-01 - MO Center= 5.3D-09, 1.9D-15, 1.5D-01, r^2= 7.2D-01 + MO Center= 5.3D-09, -3.9D-15, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.503272 1 O pz 6 0.412221 1 O s 9 0.324923 1 O pz 2 0.217414 1 O s - 18 -0.178538 3 H s 16 -0.178538 2 H s + 16 -0.178538 2 H s 18 -0.178538 3 H s Vector 4 Occ=2.000000D+00 E=-6.285658D-01 - MO Center= -1.3D-08, 1.4D-14, -9.5D-02, r^2= 7.5D-01 + MO Center= -1.3D-08, 3.4D-15, -9.5D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.538651 1 O px 7 0.343573 1 O px @@ -178640,13 +179520,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.165097 2 H s 19 0.165097 3 H s Vector 5 Occ=2.000000D+00 E=-5.095771D-01 - MO Center= 9.5D-10, 5.9D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 9.5D-10, 3.9D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643013 1 O py 8 0.507393 1 O py Vector 6 Occ=0.000000D+00 E= 1.928532D-01 - MO Center= -2.3D-08, -2.0D-14, -9.0D-01, r^2= 2.1D+00 + MO Center= -2.3D-08, -7.5D-15, -9.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.286733 1 O s 17 -0.963716 2 H s @@ -178654,14 +179534,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.263907 1 O pz Vector 7 Occ=0.000000D+00 E= 3.029786D-01 - MO Center= 2.5D-08, -1.5D-16, -7.5D-01, r^2= 2.4D+00 + MO Center= 2.5D-08, -7.2D-17, -7.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.626024 3 H s 17 -1.626024 2 H s + 17 -1.626024 2 H s 19 1.626024 3 H s 7 -0.741742 1 O px 3 -0.327556 1 O px Vector 8 Occ=0.000000D+00 E= 9.654977D-01 - MO Center= -4.1D-08, -4.3D-16, -2.7D-01, r^2= 1.5D+00 + MO Center= -4.1D-08, 1.3D-17, -2.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.830637 2 H s 18 -0.830637 3 H s @@ -178669,58 +179549,58 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.479095 1 O px 12 0.308034 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.111944D+00 - MO Center= -1.0D-08, -1.8D-13, 5.3D-01, r^2= 1.4D+00 + MO Center= -1.0D-08, -1.1D-13, 5.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.151617 1 O s 2 -1.127169 1 O s 9 0.599859 1 O pz 5 -0.467201 1 O pz 13 -0.422972 1 O dyy 10 -0.381073 1 O dxx 17 -0.371683 2 H s 19 -0.371683 3 H s - 15 -0.359236 1 O dzz 18 0.288585 3 H s + 15 -0.359236 1 O dzz 16 0.288585 2 H s Vector 10 Occ=0.000000D+00 E= 1.160068D+00 - MO Center= 7.1D-10, 1.4D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 7.1D-10, 4.5D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037692 1 O py 4 -0.960473 1 O py Vector 11 Occ=0.000000D+00 E= 1.186645D+00 - MO Center= 1.9D-08, -1.6D-14, -3.9D-01, r^2= 9.9D-01 + MO Center= 1.9D-08, 2.1D-14, -3.9D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.768933 1 O pz 18 0.696120 3 H s - 16 0.696120 2 H s 17 -0.532533 2 H s + 5 0.768933 1 O pz 16 0.696120 2 H s + 18 0.696120 3 H s 17 -0.532533 2 H s 19 -0.532533 3 H s 6 0.425075 1 O s 2 -0.314850 1 O s 9 -0.277240 1 O pz 13 -0.202207 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.359242D+00 - MO Center= 1.8D-08, -1.3D-15, 2.9D-02, r^2= 1.4D+00 + MO Center= 1.8D-08, -1.7D-16, 2.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.393346 1 O px 19 -1.049270 3 H s - 17 1.049270 2 H s 3 -1.012630 1 O px - 18 0.182974 3 H s 16 -0.182974 2 H s + 7 1.393346 1 O px 17 1.049270 2 H s + 19 -1.049270 3 H s 3 -1.012630 1 O px + 16 -0.182974 2 H s 18 0.182974 3 H s Vector 13 Occ=0.000000D+00 E= 1.465699D+00 - MO Center= 1.6D-09, 3.1D-14, -1.3D-01, r^2= 1.4D+00 + MO Center= 1.6D-09, 1.6D-14, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.077264 1 O s 9 -1.510214 1 O pz 2 -1.149226 1 O s 15 -0.610293 1 O dzz - 19 -0.603514 3 H s 17 -0.603514 2 H s + 17 -0.603514 2 H s 19 -0.603514 3 H s 16 -0.521277 2 H s 18 -0.521277 3 H s 5 0.496702 1 O pz 10 -0.349973 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.019573D+00 - MO Center= 6.2D-10, 1.0D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= 6.2D-10, -3.6D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.017289 1 O dxx 15 -0.535388 1 O dzz 13 -0.424552 1 O dyy 6 -0.172604 1 O s Vector 15 Occ=0.000000D+00 E= 2.027129D+00 - MO Center= 2.0D-10, -8.7D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 2.0D-10, 2.0D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730121 1 O dyz @@ -178728,13 +179608,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.916950260825 0.000000000000 -0.000000052901 - 0.000000000000 6.077951795313 0.000000000000 - -0.000000052901 0.000000000000 2.161001534487 + 3.916950261949 0.000000000000 -0.000000052902 + 0.000000000000 6.077951796895 0.000000000000 + -0.000000052902 0.000000000000 2.161001534946 Mulliken analysis of the total density -------------------------------------- @@ -178750,17 +179630,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.077295 0.000000 -0.348516 2 2 0 0 -4.255815 0.000000 2.144223 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.376564 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.650940 0.000000 3.513196 NWChem Property Module @@ -178773,21 +179653,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0772951325 A.U. + Dipole moment 1.0772951326 A.U. DMX -0.0000000028 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0772951325 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0772951326 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0772951325 A.U. + Total dipole 1.0772951326 A.U. - Dipole moment 2.7382317951 Debye(s) + Dipole moment 2.7382317953 Debye(s) DMX -0.0000000072 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7382317951 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.7382317953 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7382317951 DEBYE(S) + Total dipole 2.7382317953 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -178805,8 +179685,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -178820,7 +179700,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 101.0s + Forming initial guess at 196.4s Loading old vectors from job with title : @@ -178828,7 +179708,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 101.0s + Starting SCF solution at 196.4s @@ -178843,62 +179723,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9796525007 1.19D-01 6.91D-02 94.7 - 2 -75.9808587030 7.97D-03 4.39D-03 94.8 - 3 -75.9808674075 2.73D-05 1.84D-05 94.8 - 4 -75.9808674076 7.70D-08 4.58D-08 94.8 + 1 -75.9796525008 1.19D-01 6.91D-02 192.8 + 2 -75.9808587030 7.97D-03 4.39D-03 192.9 + 3 -75.9808674076 2.73D-05 1.84D-05 193.0 + 4 -75.9808674077 7.70D-08 4.58D-08 193.0 Final RHF results ------------------ - Total SCF energy = -75.980867407631 - One-electron energy = -123.433214697792 - Two-electron energy = 37.968292068946 - Nuclear repulsion energy = 9.484055221215 + Total SCF energy = -75.980867407650 + One-electron energy = -123.433214696317 + Two-electron energy = 37.968292068309 + Nuclear repulsion energy = 9.484055220358 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5688 - 2 -1.3831 - 3 -0.6515 - 4 -0.6359 - 5 -0.5090 - 6 0.2006 - 7 0.3085 - 8 0.9655 - 9 1.1182 - 10 1.1613 - 11 1.2313 - 12 1.3697 - 13 1.4879 - 14 1.9979 - 15 2.0301 + 1 -20.5688 + 2 -1.3831 + 3 -0.6515 + 4 -0.6359 + 5 -0.5090 + 6 0.2006 + 7 0.3085 + 8 0.9655 + 9 1.1182 + 10 1.1613 + 11 1.2313 + 12 1.3697 + 13 1.4879 + 14 1.9979 + 15 2.0301 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.383123D+00 - MO Center= 4.0D-09, -3.2D-15, -1.1D-01, r^2= 4.8D-01 + MO Center= 4.0D-09, -1.2D-16, -1.1D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.464803 1 O s 6 0.410546 1 O s 1 -0.203968 1 O s Vector 3 Occ=2.000000D+00 E=-6.515347D-01 - MO Center= 5.0D-10, 1.3D-14, -1.0D-01, r^2= 7.4D-01 + MO Center= 5.0D-10, 3.3D-15, -1.0D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.532998 1 O px 7 0.332298 1 O px - 18 0.215303 3 H s 16 -0.215303 2 H s + 16 -0.215303 2 H s 18 0.215303 3 H s Vector 4 Occ=2.000000D+00 E=-6.359322D-01 - MO Center= -8.2D-09, 1.6D-15, 1.7D-01, r^2= 7.0D-01 + MO Center= -8.2D-09, -4.2D-15, 1.7D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.517374 1 O pz 6 0.399318 1 O s @@ -178906,13 +179786,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.168245 2 H s 18 -0.168245 3 H s Vector 5 Occ=2.000000D+00 E=-5.089606D-01 - MO Center= 9.2D-10, 6.0D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 9.2D-10, 3.9D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642099 1 O py 8 0.508389 1 O py Vector 6 Occ=0.000000D+00 E= 2.006056D-01 - MO Center= -2.2D-08, -2.0D-14, -8.7D-01, r^2= 2.2D+00 + MO Center= -2.2D-08, -8.0D-15, -8.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.352692 1 O s 17 -0.997299 2 H s @@ -178920,14 +179800,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.246807 1 O pz Vector 7 Occ=0.000000D+00 E= 3.084780D-01 - MO Center= 2.4D-08, -1.7D-16, -7.3D-01, r^2= 2.4D+00 + MO Center= 2.4D-08, -6.1D-17, -7.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.603093 3 H s 17 -1.603093 2 H s + 17 -1.603093 2 H s 19 1.603093 3 H s 7 -0.769045 1 O px 3 -0.326601 1 O px Vector 8 Occ=0.000000D+00 E= 9.655274D-01 - MO Center= -3.4D-08, -4.5D-16, -2.0D-01, r^2= 1.5D+00 + MO Center= -3.4D-08, -3.1D-17, -2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.823931 2 H s 18 -0.823931 3 H s @@ -178935,58 +179815,58 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.558663 1 O px 12 0.297405 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.118220D+00 - MO Center= -7.0D-09, -1.9D-13, 6.0D-01, r^2= 1.2D+00 + MO Center= -7.0D-09, -1.2D-13, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.019999 1 O s 2 -1.055595 1 O s 9 0.671348 1 O pz 5 -0.567989 1 O pz 13 -0.391781 1 O dyy 15 -0.362373 1 O dzz 10 -0.357545 1 O dxx 17 -0.308997 2 H s - 19 -0.308997 3 H s 18 0.229804 3 H s + 19 -0.308997 3 H s 16 0.229804 2 H s Vector 10 Occ=0.000000D+00 E= 1.161321D+00 - MO Center= 6.5D-10, 1.5D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 6.5D-10, 9.2D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037265 1 O py 4 -0.961073 1 O py Vector 11 Occ=0.000000D+00 E= 1.231272D+00 - MO Center= 1.5D-09, -1.7D-14, -4.5D-01, r^2= 1.0D+00 + MO Center= 1.5D-09, -1.0D-14, -4.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.911968 1 O s 5 0.742860 1 O pz - 18 0.691656 3 H s 16 0.691656 2 H s + 16 0.691656 2 H s 18 0.691656 3 H s 17 -0.612391 2 H s 19 -0.612391 3 H s 2 -0.549398 1 O s 9 -0.321787 1 O pz 13 -0.290095 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.369706D+00 - MO Center= 2.8D-08, -1.1D-15, 1.5D-02, r^2= 1.4D+00 + MO Center= 2.8D-08, -1.5D-16, 1.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.413298 1 O px 19 -1.047703 3 H s - 17 1.047703 2 H s 3 -1.020131 1 O px - 18 0.184260 3 H s 16 -0.184260 2 H s + 7 1.413298 1 O px 17 1.047703 2 H s + 19 -1.047703 3 H s 3 -1.020131 1 O px + 16 -0.184260 2 H s 18 0.184260 3 H s Vector 13 Occ=0.000000D+00 E= 1.487877D+00 - MO Center= -9.9D-10, 2.8D-14, -1.6D-01, r^2= 1.3D+00 + MO Center= -9.9D-10, 1.5D-14, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.186726 1 O s 9 -1.468080 1 O pz - 2 -1.161293 1 O s 19 -0.613572 3 H s - 17 -0.613572 2 H s 15 -0.599321 1 O dzz - 18 -0.577565 3 H s 16 -0.577565 2 H s + 2 -1.161293 1 O s 17 -0.613572 2 H s + 19 -0.613572 3 H s 15 -0.599321 1 O dzz + 16 -0.577565 2 H s 18 -0.577565 3 H s 5 0.419288 1 O pz 10 -0.411459 1 O dxx Vector 14 Occ=0.000000D+00 E= 1.997869D+00 - MO Center= 6.0D-10, 2.7D-16, 1.4D-01, r^2= 6.1D-01 + MO Center= 6.0D-10, -1.3D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.993879 1 O dxx 15 -0.655446 1 O dzz 13 -0.290936 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.030126D+00 - MO Center= -1.6D-10, -8.0D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.6D-10, -3.4D-16, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730179 1 O dyz @@ -178994,13 +179874,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.490215035870 0.000000000000 -0.000000048164 - 0.000000000000 5.893728514156 0.000000000000 - -0.000000048164 0.000000000000 2.403513478286 + 3.490215036250 0.000000000000 -0.000000048165 + 0.000000000000 5.893728515220 0.000000000000 + -0.000000048165 0.000000000000 2.403513478970 Mulliken analysis of the total density -------------------------------------- @@ -179016,17 +179896,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.040822 0.000000 -0.275492 2 2 0 0 -4.052268 0.000000 2.384852 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.350042 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.802821 0.000000 3.127215 NWChem Property Module @@ -179039,18 +179919,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0408215640 A.U. DMX -0.0000000029 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0408215640 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0408215640 A.U. Dipole moment 2.6455245304 Debye(s) DMX -0.0000000075 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.6455245304 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.6455245304 DEBYE(S) @@ -179071,8 +179951,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -179086,7 +179966,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 101.2s + Forming initial guess at 196.7s Loading old vectors from job with title : @@ -179094,7 +179974,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 101.2s + Starting SCF solution at 196.7s @@ -179109,62 +179989,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9895626858 1.10D-01 6.21D-02 94.9 - 2 -75.9905426654 6.39D-03 3.52D-03 94.9 - 3 -75.9905480182 1.55D-05 9.00D-06 94.9 - 4 -75.9905480182 4.04D-08 2.56D-08 95.0 + 1 -75.9895626858 1.10D-01 6.21D-02 193.1 + 2 -75.9905426654 6.39D-03 3.52D-03 193.1 + 3 -75.9905480182 1.55D-05 9.00D-06 193.2 + 4 -75.9905480182 4.04D-08 2.56D-08 193.3 Final RHF results ------------------ - Total SCF energy = -75.990548018207 - One-electron energy = -123.681575550230 - Two-electron energy = 38.085481979343 - Nuclear repulsion energy = 9.605545552681 + Total SCF energy = -75.990548018221 + One-electron energy = -123.681575548979 + Two-electron energy = 38.085481978799 + Nuclear repulsion energy = 9.605545551959 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5635 - 2 -1.3842 - 3 -0.6746 - 4 -0.6250 - 5 -0.5081 - 6 0.2075 - 7 0.3130 - 8 0.9730 - 9 1.1231 - 10 1.1626 - 11 1.2633 - 12 1.3798 - 13 1.4988 - 14 1.9804 - 15 2.0345 + 1 -20.5635 + 2 -1.3842 + 3 -0.6746 + 4 -0.6250 + 5 -0.5081 + 6 0.2075 + 7 0.3130 + 8 0.9730 + 9 1.1231 + 10 1.1626 + 11 1.2633 + 12 1.3798 + 13 1.4988 + 14 1.9804 + 15 2.0345 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.384205D+00 - MO Center= 4.2D-09, -3.4D-15, -1.1D-01, r^2= 4.8D-01 + MO Center= 4.2D-09, -2.4D-16, -1.1D-01, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467362 1 O s 6 0.407461 1 O s 1 -0.204871 1 O s Vector 3 Occ=2.000000D+00 E=-6.745658D-01 - MO Center= -4.4D-09, 1.3D-14, -1.0D-01, r^2= 7.3D-01 + MO Center= -4.4D-09, 3.3D-15, -1.0D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.528577 1 O px 7 0.321920 1 O px - 18 0.222016 3 H s 16 -0.222016 2 H s + 16 -0.222016 2 H s 18 0.222016 3 H s Vector 4 Occ=2.000000D+00 E=-6.249984D-01 - MO Center= -3.1D-09, 1.4D-15, 1.9D-01, r^2= 6.8D-01 + MO Center= -3.1D-09, -4.4D-15, 1.9D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.529782 1 O pz 6 0.386010 1 O s @@ -179172,13 +180052,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.159603 2 H s 18 -0.159603 3 H s Vector 5 Occ=2.000000D+00 E=-5.080833D-01 - MO Center= 8.7D-10, 6.0D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 8.7D-10, 3.9D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641268 1 O py 8 0.509316 1 O py Vector 6 Occ=0.000000D+00 E= 2.075117D-01 - MO Center= -2.1D-08, -2.1D-14, -8.4D-01, r^2= 2.3D+00 + MO Center= -2.1D-08, -8.4D-15, -8.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.412796 1 O s 17 -1.027615 2 H s @@ -179186,14 +180066,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.231591 1 O pz Vector 7 Occ=0.000000D+00 E= 3.129905D-01 - MO Center= 2.3D-08, -1.6D-16, -7.1D-01, r^2= 2.5D+00 + MO Center= 2.3D-08, -7.4D-17, -7.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.584462 3 H s 17 -1.584462 2 H s + 17 -1.584462 2 H s 19 1.584462 3 H s 7 -0.793660 1 O px 3 -0.323908 1 O px Vector 8 Occ=0.000000D+00 E= 9.729586D-01 - MO Center= -3.1D-08, -5.2D-16, -1.3D-01, r^2= 1.4D+00 + MO Center= -3.1D-08, 4.3D-18, -1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.821007 2 H s 18 -0.821007 3 H s @@ -179201,7 +180081,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.528854 3 H s 12 0.291156 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.123070D+00 - MO Center= -5.3D-09, -1.9D-13, 6.1D-01, r^2= 1.2D+00 + MO Center= -5.3D-09, -1.2D-13, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.890292 1 O s 2 -0.993190 1 O s @@ -179211,47 +180091,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.277431 3 H s 16 0.218220 2 H s Vector 10 Occ=0.000000D+00 E= 1.162617D+00 - MO Center= 5.9D-10, 1.5D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 5.9D-10, 9.6D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036879 1 O py 4 -0.961617 1 O py Vector 11 Occ=0.000000D+00 E= 1.263261D+00 - MO Center= -1.2D-08, -1.3D-14, -4.6D-01, r^2= 1.0D+00 + MO Center= -1.2D-08, -1.2D-14, -4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.157684 1 O s 5 0.723358 1 O pz - 18 0.687685 3 H s 16 0.687685 2 H s + 16 0.687685 2 H s 18 0.687685 3 H s 2 -0.668373 1 O s 17 -0.654170 2 H s 19 -0.654170 3 H s 9 -0.348753 1 O pz 13 -0.335847 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.379796D+00 - MO Center= 3.8D-08, -1.1D-15, 2.4D-03, r^2= 1.4D+00 + MO Center= 3.8D-08, -4.1D-16, 2.4D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.433461 1 O px 19 -1.047093 3 H s - 17 1.047092 2 H s 3 -1.027403 1 O px - 18 0.185435 3 H s 16 -0.185435 2 H s + 7 1.433461 1 O px 17 1.047092 2 H s + 19 -1.047093 3 H s 3 -1.027403 1 O px + 16 -0.185435 2 H s 18 0.185435 3 H s Vector 13 Occ=0.000000D+00 E= 1.498793D+00 - MO Center= -2.3D-09, 2.7D-14, -2.0D-01, r^2= 1.3D+00 + MO Center= -2.3D-09, 1.4D-14, -2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.303741 1 O s 9 -1.415201 1 O pz - 2 -1.185336 1 O s 19 -0.635481 3 H s - 17 -0.635481 2 H s 18 -0.606586 3 H s - 16 -0.606586 2 H s 15 -0.554109 1 O dzz + 2 -1.185336 1 O s 17 -0.635481 2 H s + 19 -0.635481 3 H s 16 -0.606586 2 H s + 18 -0.606586 3 H s 15 -0.554109 1 O dzz 10 -0.494272 1 O dxx 5 0.366337 1 O pz Vector 14 Occ=0.000000D+00 E= 1.980398D+00 - MO Center= 5.7D-10, 5.9D-16, 1.4D-01, r^2= 6.1D-01 + MO Center= 5.7D-10, -4.5D-16, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.935593 1 O dxx 15 -0.779161 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.034461D+00 - MO Center= -1.2D-09, -8.4D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.2D-09, -1.1D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730268 1 O dyz @@ -179259,13 +180139,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.088084946361 0.000000000000 -0.000000043563 - 0.000000000000 5.747004094232 0.000000000000 - -0.000000043563 0.000000000000 2.658919147872 + 3.088084946744 0.000000000000 -0.000000043564 + 0.000000000000 5.747004095097 0.000000000000 + -0.000000043564 0.000000000000 2.658919148353 Mulliken analysis of the total density -------------------------------------- @@ -179281,17 +180161,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.000853 0.000000 -0.202468 2 2 0 0 -3.845845 0.000000 2.638275 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.325655 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.952860 0.000000 2.764293 NWChem Property Module @@ -179304,18 +180184,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0008525817 A.U. DMX -0.0000000031 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0008525817 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0008525817 A.U. Dipole moment 2.5439327429 Debye(s) DMX -0.0000000080 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.5439327429 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.5439327429 DEBYE(S) @@ -179336,8 +180216,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -179351,7 +180231,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 101.3s + Forming initial guess at 196.9s Loading old vectors from job with title : @@ -179359,7 +180239,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 101.3s + Starting SCF solution at 196.9s @@ -179374,62 +180254,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9966777259 1.01D-01 5.48D-02 95.0 - 2 -75.9974797141 5.46D-03 2.87D-03 95.0 - 3 -75.9974833546 2.07D-05 8.76D-06 95.1 - 4 -75.9974833547 6.37D-08 3.91D-08 95.1 + 1 -75.9966777259 1.01D-01 5.48D-02 193.4 + 2 -75.9974797142 5.46D-03 2.87D-03 193.4 + 3 -75.9974833546 2.07D-05 8.76D-06 193.5 + 4 -75.9974833547 6.37D-08 3.91D-08 193.6 Final RHF results ------------------ - Total SCF energy = -75.997483354665 - One-electron energy = -123.885665408522 - Two-electron energy = 38.183606597971 - Nuclear repulsion energy = 9.704575455886 + Total SCF energy = -75.997483354673 + One-electron energy = -123.885665407557 + Two-electron energy = 38.183606597549 + Nuclear repulsion energy = 9.704575455334 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5584 - 2 -1.3838 - 3 -0.6969 - 4 -0.6132 - 5 -0.5069 - 6 0.2134 - 7 0.3163 - 8 0.9876 - 9 1.1275 - 10 1.1640 - 11 1.2815 - 12 1.3893 - 13 1.4920 - 14 1.9737 - 15 2.0375 + 1 -20.5584 + 2 -1.3838 + 3 -0.6969 + 4 -0.6132 + 5 -0.5069 + 6 0.2134 + 7 0.3163 + 8 0.9876 + 9 1.1275 + 10 1.1640 + 11 1.2815 + 12 1.3893 + 13 1.4920 + 14 1.9737 + 15 2.0375 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.383756D+00 - MO Center= 4.4D-09, -3.6D-15, -9.8D-02, r^2= 4.8D-01 + MO Center= 4.4D-09, -3.6D-16, -9.8D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469821 1 O s 6 0.405790 1 O s 1 -0.205848 1 O s Vector 3 Occ=2.000000D+00 E=-6.969056D-01 - MO Center= -5.2D-09, 1.3D-14, -1.0D-01, r^2= 7.2D-01 + MO Center= -5.2D-09, 3.2D-15, -1.0D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.525102 1 O px 7 0.312383 1 O px - 18 0.227655 3 H s 16 -0.227655 2 H s + 16 -0.227655 2 H s 18 0.227655 3 H s Vector 4 Occ=2.000000D+00 E=-6.132118D-01 - MO Center= -2.1D-09, 1.4D-15, 2.0D-01, r^2= 6.7D-01 + MO Center= -2.1D-09, -4.6D-15, 2.0D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.540818 1 O pz 6 0.372318 1 O s @@ -179437,13 +180317,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.152313 2 H s 18 -0.152313 3 H s Vector 5 Occ=2.000000D+00 E=-5.069157D-01 - MO Center= 8.3D-10, 6.1D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 8.3D-10, 4.0D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640488 1 O py 8 0.510208 1 O py Vector 6 Occ=0.000000D+00 E= 2.134468D-01 - MO Center= -2.1D-08, -2.2D-14, -7.9D-01, r^2= 2.4D+00 + MO Center= -2.1D-08, -8.8D-15, -7.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.465720 1 O s 17 -1.054122 2 H s @@ -179451,14 +180331,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.218115 1 O pz Vector 7 Occ=0.000000D+00 E= 3.163408D-01 - MO Center= 2.2D-08, -1.2D-16, -6.9D-01, r^2= 2.6D+00 + MO Center= 2.2D-08, -7.2D-17, -6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.568185 3 H s 17 -1.568185 2 H s + 17 -1.568185 2 H s 19 1.568185 3 H s 7 -0.815953 1 O px 3 -0.320031 1 O px Vector 8 Occ=0.000000D+00 E= 9.876210D-01 - MO Center= -2.8D-08, -5.0D-16, -6.1D-02, r^2= 1.4D+00 + MO Center= -2.8D-08, -5.8D-17, -6.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.821251 2 H s 18 -0.821251 3 H s @@ -179466,7 +180346,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.432582 3 H s 12 0.290900 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.127477D+00 - MO Center= -4.5D-09, -1.8D-13, 6.0D-01, r^2= 1.2D+00 + MO Center= -4.5D-09, -1.2D-13, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.764077 1 O s 2 -0.936494 1 O s @@ -179476,7 +180356,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.258801 3 H s 16 0.225143 2 H s Vector 10 Occ=0.000000D+00 E= 1.163956D+00 - MO Center= 5.3D-10, 1.4D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 5.3D-10, 9.3D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036514 1 O py 4 -0.962128 1 O py @@ -179485,38 +180365,38 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 MO Center= -2.0D-08, -1.2D-14, -4.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.167416 1 O s 18 0.709969 3 H s - 16 0.709969 2 H s 5 0.693384 1 O pz - 2 -0.690070 1 O s 17 -0.656423 2 H s + 6 1.167416 1 O s 16 0.709969 2 H s + 18 0.709969 3 H s 2 -0.690070 1 O s + 5 0.693384 1 O pz 17 -0.656423 2 H s 19 -0.656423 3 H s 13 -0.352339 1 O dyy 9 -0.314504 1 O pz Vector 12 Occ=0.000000D+00 E= 1.389262D+00 - MO Center= 4.5D-08, -1.5D-15, -8.3D-03, r^2= 1.4D+00 + MO Center= 4.5D-08, -3.9D-16, -8.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.454024 1 O px 19 -1.046570 3 H s - 17 1.046570 2 H s 3 -1.034398 1 O px - 18 0.186038 3 H s 16 -0.186038 2 H s + 7 1.454024 1 O px 17 1.046570 2 H s + 19 -1.046570 3 H s 3 -1.034398 1 O px + 16 -0.186038 2 H s 18 0.186038 3 H s Vector 13 Occ=0.000000D+00 E= 1.492003D+00 - MO Center= -2.8D-09, 2.8D-14, -2.7D-01, r^2= 1.3D+00 + MO Center= -2.8D-09, 1.4D-14, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.464152 1 O s 9 -1.356176 1 O pz - 2 -1.245180 1 O s 19 -0.684468 3 H s - 17 -0.684468 2 H s 18 -0.587903 3 H s - 16 -0.587903 2 H s 10 -0.580697 1 O dxx + 2 -1.245180 1 O s 17 -0.684468 2 H s + 19 -0.684468 3 H s 16 -0.587903 2 H s + 18 -0.587903 3 H s 10 -0.580697 1 O dxx 15 -0.488356 1 O dzz 5 0.351492 1 O pz Vector 14 Occ=0.000000D+00 E= 1.973676D+00 - MO Center= 4.8D-10, -4.9D-16, 1.6D-01, r^2= 6.1D-01 + MO Center= 4.8D-10, -3.3D-16, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.886586 1 O dzz 10 -0.841627 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.037454D+00 - MO Center= -7.4D-09, -1.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -7.4D-09, -2.6D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -179524,13 +180404,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.710559992296 0.000000000000 -0.000000039099 - 0.000000000000 5.637778535541 0.000000000000 - -0.000000039099 0.000000000000 2.927218543244 + 2.710559992679 0.000000000000 -0.000000039100 + 0.000000000000 5.637778536180 0.000000000000 + -0.000000039100 0.000000000000 2.927218543500 Mulliken analysis of the total density -------------------------------------- @@ -179546,17 +180426,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.958430 0.000000 -0.129444 2 2 0 0 -3.639205 0.000000 2.904491 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.304772 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.099920 0.000000 2.424429 NWChem Property Module @@ -179569,21 +180449,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9584304162 A.U. + Dipole moment 0.9584304163 A.U. DMX -0.0000000033 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9584304162 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9584304163 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9584304162 A.U. + Total dipole 0.9584304163 A.U. - Dipole moment 2.4361055386 Debye(s) + Dipole moment 2.4361055387 Debye(s) DMX -0.0000000085 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4361055386 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.4361055387 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4361055386 DEBYE(S) + Total dipole 2.4361055387 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -179601,8 +180481,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -179616,7 +180496,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 101.5s + Forming initial guess at 197.2s Loading old vectors from job with title : @@ -179624,7 +180504,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 101.5s + Starting SCF solution at 197.2s @@ -179639,75 +180519,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0011502744 9.46D-02 4.89D-02 95.1 - 2 -76.0018201424 5.11D-03 2.45D-03 95.2 - 3 -76.0018230632 1.86D-05 7.93D-06 95.2 - 4 -76.0018230632 5.81D-08 3.57D-08 95.2 + 1 -76.0011502744 9.46D-02 4.89D-02 193.7 + 2 -76.0018201424 5.11D-03 2.45D-03 193.7 + 3 -76.0018230632 1.86D-05 7.93D-06 193.8 + 4 -76.0018230632 5.81D-08 3.57D-08 193.9 Final RHF results ------------------ - Total SCF energy = -76.001823063219 - One-electron energy = -124.040046492541 - Two-electron energy = 38.260642901379 - Nuclear repulsion energy = 9.777580527943 + Total SCF energy = -76.001823063223 + One-electron energy = -124.040046491921 + Two-electron energy = 38.260642901104 + Nuclear repulsion energy = 9.777580527594 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5538 - 2 -1.3818 - 3 -0.7178 - 4 -0.6006 - 5 -0.5054 - 6 0.2183 - 7 0.3185 - 8 1.0094 - 9 1.1316 - 10 1.1653 - 11 1.2834 - 12 1.3978 - 13 1.4703 - 14 1.9803 - 15 2.0290 + 1 -20.5538 + 2 -1.3818 + 3 -0.7178 + 4 -0.6006 + 5 -0.5054 + 6 0.2183 + 7 0.3185 + 8 1.0094 + 9 1.1316 + 10 1.1653 + 11 1.2834 + 12 1.3978 + 13 1.4703 + 14 1.9803 + 15 2.0290 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.381764D+00 - MO Center= 4.4D-09, -3.8D-15, -8.9D-02, r^2= 4.8D-01 + MO Center= 4.4D-09, -4.8D-16, -8.9D-02, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472029 1 O s 6 0.405885 1 O s 1 -0.206867 1 O s Vector 3 Occ=2.000000D+00 E=-7.178045D-01 - MO Center= -5.4D-09, 1.3D-14, -1.0D-01, r^2= 7.2D-01 + MO Center= -5.4D-09, 3.2D-15, -1.0D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.522299 1 O px 7 0.303656 1 O px - 18 0.232452 3 H s 16 -0.232452 2 H s + 16 -0.232452 2 H s 18 0.232452 3 H s Vector 4 Occ=2.000000D+00 E=-6.006134D-01 - MO Center= -1.6D-09, 1.5D-15, 2.0D-01, r^2= 6.6D-01 + MO Center= -1.6D-09, -4.6D-15, 2.0D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.550736 1 O pz 9 0.382925 1 O pz 6 0.358081 1 O s 2 0.182286 1 O s Vector 5 Occ=2.000000D+00 E=-5.054303D-01 - MO Center= 7.7D-10, 6.1D-14, 9.5D-02, r^2= 6.0D-01 + MO Center= 7.7D-10, 4.0D-14, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639726 1 O py 8 0.511097 1 O py Vector 6 Occ=0.000000D+00 E= 2.183182D-01 - MO Center= -2.0D-08, -2.2D-14, -7.4D-01, r^2= 2.5D+00 + MO Center= -2.0D-08, -9.2D-15, -7.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.510304 1 O s 17 -1.076237 2 H s @@ -179715,14 +180595,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.206192 1 O pz Vector 7 Occ=0.000000D+00 E= 3.184889D-01 - MO Center= 2.2D-08, -1.7D-16, -6.7D-01, r^2= 2.6D+00 + MO Center= 2.2D-08, -7.7D-17, -6.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.552932 3 H s 17 -1.552932 2 H s + 17 -1.552932 2 H s 19 1.552932 3 H s 7 -0.836363 1 O px 3 -0.315477 1 O px Vector 8 Occ=0.000000D+00 E= 1.009443D+00 - MO Center= -2.7D-08, -5.9D-16, 2.2D-03, r^2= 1.4D+00 + MO Center= -2.7D-08, -4.7D-17, 2.2D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.825080 1 O px 16 0.824029 2 H s @@ -179730,7 +180610,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.341146 3 H s 12 0.298469 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.131612D+00 - MO Center= -4.5D-09, -1.6D-13, 5.7D-01, r^2= 1.2D+00 + MO Center= -4.5D-09, -1.1D-13, 5.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.635014 1 O s 2 -0.882514 1 O s @@ -179740,48 +180620,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.249130 3 H s 16 0.246807 2 H s Vector 10 Occ=0.000000D+00 E= 1.165348D+00 - MO Center= 4.7D-10, 1.2D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 4.7D-10, 8.3D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036150 1 O py 4 -0.962630 1 O py Vector 11 Occ=0.000000D+00 E= 1.283382D+00 - MO Center= -1.9D-08, -1.5D-14, -4.0D-01, r^2= 1.0D+00 + MO Center= -1.9D-08, -1.4D-14, -4.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.870602 1 O s 18 0.762344 3 H s - 16 0.762344 2 H s 5 0.647311 1 O pz + 6 0.870602 1 O s 16 0.762344 2 H s + 18 0.762344 3 H s 5 0.647311 1 O pz 17 -0.600403 2 H s 19 -0.600403 3 H s 2 -0.589583 1 O s 13 -0.332935 1 O dyy 9 -0.206909 1 O pz Vector 12 Occ=0.000000D+00 E= 1.397842D+00 - MO Center= 4.2D-08, -5.6D-16, -1.6D-02, r^2= 1.4D+00 + MO Center= 4.2D-08, -6.2D-16, -1.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.475423 1 O px 19 -1.045553 3 H s - 17 1.045553 2 H s 3 -1.041094 1 O px - 18 0.185621 3 H s 16 -0.185621 2 H s + 7 1.475423 1 O px 3 -1.041094 1 O px + 17 1.045553 2 H s 19 -1.045553 3 H s + 16 -0.185621 2 H s 18 0.185621 3 H s Vector 13 Occ=0.000000D+00 E= 1.470272D+00 - MO Center= -1.7D-09, 3.3D-14, -3.3D-01, r^2= 1.3D+00 + MO Center= -1.7D-09, 1.6D-14, -3.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.675296 1 O s 2 -1.352723 1 O s - 9 -1.288479 1 O pz 19 -0.770320 3 H s - 17 -0.770320 2 H s 10 -0.640280 1 O dxx - 18 -0.500384 3 H s 16 -0.500384 2 H s + 9 -1.288479 1 O pz 17 -0.770320 2 H s + 19 -0.770320 3 H s 10 -0.640280 1 O dxx + 16 -0.500384 2 H s 18 -0.500384 3 H s 15 -0.435417 1 O dzz 5 0.381052 1 O pz Vector 14 Occ=0.000000D+00 E= 1.980328D+00 - MO Center= 3.7D-10, -1.1D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 3.7D-10, -1.4D-16, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.960962 1 O dzz 10 -0.727990 1 O dxx - 13 -0.188305 1 O dyy 6 -0.187707 1 O s + 6 -0.187707 1 O s 13 -0.188305 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.029035D+00 - MO Center= -6.1D-10, -1.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -6.1D-10, -2.2D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -179789,13 +180669,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.357640173677 0.000000000000 -0.000000034771 - 0.000000000000 5.566051838081 0.000000000000 - -0.000000034771 0.000000000000 3.208411664404 + 2.357640174057 0.000000000000 -0.000000034772 + 0.000000000000 5.566051838468 0.000000000000 + -0.000000034772 0.000000000000 3.208411664412 Mulliken analysis of the total density -------------------------------------- @@ -179811,17 +180691,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.914118 0.000000 -0.056420 2 2 0 0 -3.433761 0.000000 3.183501 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.288422 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.243431 0.000000 2.107625 NWChem Property Module @@ -179834,21 +180714,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9141176152 A.U. DMX -0.0000000035 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9141176152 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9141176152 A.U. - Dipole moment 2.3234727817 Debye(s) + Dipole moment 2.3234727818 Debye(s) DMX -0.0000000089 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3234727817 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3234727818 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3234727817 DEBYE(S) + Total dipole 2.3234727818 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -179866,8 +180746,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -179881,7 +180761,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 101.6s + Forming initial guess at 197.5s Loading old vectors from job with title : @@ -179889,7 +180769,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 101.6s + Starting SCF solution at 197.5s @@ -179904,75 +180784,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0032349782 9.10D-02 4.47D-02 95.3 - 2 -76.0038165108 5.00D-03 2.19D-03 95.3 - 3 -76.0038191311 1.66D-05 6.81D-06 95.3 - 4 -76.0038191311 4.59D-08 2.78D-08 95.4 + 1 -76.0032349782 9.10D-02 4.47D-02 193.9 + 2 -76.0038165108 5.00D-03 2.19D-03 194.0 + 3 -76.0038191311 1.66D-05 6.81D-06 194.1 + 4 -76.0038191311 4.59D-08 2.78D-08 194.2 Final RHF results ------------------ Total SCF energy = -76.003819131095 - One-electron energy = -124.140629172079 - Two-electron energy = 38.315158341960 - Nuclear repulsion energy = 9.821651699024 + One-electron energy = -124.140629171860 + Two-electron energy = 38.315158341854 + Nuclear repulsion energy = 9.821651698911 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5495 - 2 -1.3782 - 3 -0.7365 - 4 -0.5873 - 5 -0.5036 - 6 0.2220 - 7 0.3195 - 8 1.0383 - 9 1.1352 - 10 1.1668 - 11 1.2649 - 12 1.4053 - 13 1.4459 - 14 1.9970 - 15 2.0211 + 1 -20.5495 + 2 -1.3782 + 3 -0.7365 + 4 -0.5873 + 5 -0.5036 + 6 0.2220 + 7 0.3195 + 8 1.0383 + 9 1.1352 + 10 1.1668 + 11 1.2649 + 12 1.4053 + 13 1.4459 + 14 1.9970 + 15 2.0211 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.378238D+00 - MO Center= 4.3D-09, -4.0D-15, -7.9D-02, r^2= 4.9D-01 + MO Center= 4.3D-09, -6.0D-16, -7.9D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473895 1 O s 6 0.407844 1 O s 1 -0.207890 1 O s Vector 3 Occ=2.000000D+00 E=-7.365456D-01 - MO Center= -5.2D-09, 1.3D-14, -9.5D-02, r^2= 7.1D-01 + MO Center= -5.2D-09, 3.2D-15, -9.5D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.519918 1 O px 7 0.295763 1 O px - 18 0.236573 3 H s 16 -0.236573 2 H s + 16 -0.236573 2 H s 18 0.236573 3 H s Vector 4 Occ=2.000000D+00 E=-5.873120D-01 - MO Center= -1.3D-09, 2.0D-15, 2.0D-01, r^2= 6.5D-01 + MO Center= -1.3D-09, -4.6D-15, 2.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.559742 1 O pz 9 0.396391 1 O pz 6 0.343041 1 O s 2 0.171887 1 O s Vector 5 Occ=2.000000D+00 E=-5.035954D-01 - MO Center= 7.1D-10, 6.0D-14, 9.2D-02, r^2= 6.0D-01 + MO Center= 7.1D-10, 4.0D-14, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638949 1 O py 8 0.512015 1 O py Vector 6 Occ=0.000000D+00 E= 2.220340D-01 - MO Center= -1.9D-08, -2.3D-14, -6.8D-01, r^2= 2.5D+00 + MO Center= -1.9D-08, -9.5D-15, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.545668 1 O s 17 -1.093399 2 H s @@ -179980,14 +180860,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.195581 1 O pz Vector 7 Occ=0.000000D+00 E= 3.195012D-01 - MO Center= 2.1D-08, -1.4D-16, -6.4D-01, r^2= 2.7D+00 + MO Center= 2.1D-08, -7.7D-17, -6.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.537864 3 H s 17 -1.537864 2 H s + 17 -1.537864 2 H s 19 1.537864 3 H s 7 -0.855292 1 O px 3 -0.310695 1 O px Vector 8 Occ=0.000000D+00 E= 1.038350D+00 - MO Center= -2.7D-08, -7.3D-16, 5.8D-02, r^2= 1.3D+00 + MO Center= -2.7D-08, -9.1D-18, 5.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.911222 1 O px 16 0.828850 2 H s @@ -179995,58 +180875,58 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.257659 2 H s 19 0.257659 3 H s Vector 9 Occ=0.000000D+00 E= 1.135167D+00 - MO Center= -5.6D-09, -1.4D-13, 5.2D-01, r^2= 1.2D+00 + MO Center= -5.6D-09, -9.4D-14, 5.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.488953 1 O s 9 0.880347 1 O pz 2 -0.827826 1 O s 5 -0.687735 1 O pz 13 -0.322822 1 O dyy 15 -0.312183 1 O dzz 16 0.291628 2 H s 18 0.291628 3 H s - 17 -0.249575 2 H s 19 -0.249575 3 H s + 10 -0.248978 1 O dxx 17 -0.249575 2 H s Vector 10 Occ=0.000000D+00 E= 1.166813D+00 - MO Center= 4.1D-10, 9.1D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 4.1D-10, 6.2D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035769 1 O py 4 -0.963145 1 O py Vector 11 Occ=0.000000D+00 E= 1.264915D+00 - MO Center= -6.8D-09, -1.7D-14, -3.3D-01, r^2= 9.7D-01 + MO Center= -6.8D-09, -1.2D-14, -3.3D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.814209 3 H s 16 0.814209 2 H s + 16 0.814209 2 H s 18 0.814209 3 H s 5 0.593044 1 O pz 17 -0.477984 2 H s 19 -0.477984 3 H s 2 -0.356463 1 O s 6 0.267723 1 O s 13 -0.264393 1 O dyy 10 0.161210 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.405290D+00 - MO Center= 2.3D-08, -1.4D-15, -2.0D-02, r^2= 1.4D+00 + MO Center= 2.3D-08, -6.1D-16, -2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.498569 1 O px 3 -1.047488 1 O px - 19 -1.043661 3 H s 17 1.043661 2 H s - 18 0.183486 3 H s 16 -0.183486 2 H s + 17 1.043661 2 H s 19 -1.043661 3 H s + 16 -0.183486 2 H s 18 0.183486 3 H s Vector 13 Occ=0.000000D+00 E= 1.445888D+00 - MO Center= 8.6D-09, 3.9D-14, -3.8D-01, r^2= 1.4D+00 + MO Center= 8.6D-09, 1.9D-14, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.864414 1 O s 2 -1.477836 1 O s - 9 -1.197701 1 O pz 19 -0.874702 3 H s - 17 -0.874702 2 H s 10 -0.652019 1 O dxx + 9 -1.197701 1 O pz 17 -0.874702 2 H s + 19 -0.874702 3 H s 10 -0.652019 1 O dxx 5 0.437541 1 O pz 15 -0.415971 1 O dzz 16 -0.347092 2 H s 18 -0.347092 3 H s Vector 14 Occ=0.000000D+00 E= 1.996993D+00 - MO Center= 2.8D-10, -2.3D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.8D-10, -4.1D-16, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001099 1 O dzz 10 -0.613553 1 O dxx 13 -0.328071 1 O dyy 6 -0.251290 1 O s Vector 15 Occ=0.000000D+00 E= 2.021068D+00 - MO Center= -1.1D-10, -1.0D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.1D-10, -2.2D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -180058,9 +180938,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.029325490503 0.000000000000 -0.000000030580 - 0.000000000000 5.531824001854 0.000000000000 - -0.000000030580 0.000000000000 3.502498511352 + 2.029325490876 0.000000000000 -0.000000030581 + 0.000000000000 5.531824001963 0.000000000000 + -0.000000030581 0.000000000000 3.502498511086 Mulliken analysis of the total density -------------------------------------- @@ -180076,17 +180956,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.868094 0.000000 0.016604 2 2 0 0 -3.229905 0.000000 3.475304 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.277351 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.383106 0.000000 1.813880 NWChem Property Module @@ -180103,17 +180983,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8680941738 A.U. DMX -0.0000000036 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8680941738 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8680941738 A.U. - Dipole moment 2.2064919779 Debye(s) + Dipole moment 2.2064919780 Debye(s) DMX -0.0000000091 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2064919779 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2064919780 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2064919779 DEBYE(S) + Total dipole 2.2064919780 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -180131,8 +181011,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -180146,7 +181026,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 101.8s + Forming initial guess at 197.8s Loading old vectors from job with title : @@ -180154,7 +181034,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 101.8s + Starting SCF solution at 197.8s @@ -180169,75 +181049,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0032395913 9.01D-02 4.15D-02 95.4 - 2 -76.0037738003 4.50D-03 2.06D-03 95.4 - 3 -76.0037758122 1.38D-05 5.25D-06 95.5 - 4 -76.0037758123 4.29D-08 2.56D-08 95.5 + 1 -76.0032395913 9.01D-02 4.15D-02 194.2 + 2 -76.0037738003 4.50D-03 2.06D-03 194.3 + 3 -76.0037758122 1.38D-05 5.25D-06 194.3 + 4 -76.0037758123 4.29D-08 2.56D-08 194.4 Final RHF results ------------------ - Total SCF energy = -76.003775812264 - One-electron energy = -124.184927967658 - Two-electron energy = 38.346421422510 - Nuclear repulsion energy = 9.834730732884 + Total SCF energy = -76.003775812259 + One-electron energy = -124.184927967913 + Two-electron energy = 38.346421422624 + Nuclear repulsion energy = 9.834730733030 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5455 - 2 -1.3732 - 3 -0.7525 - 4 -0.5735 - 5 -0.5014 - 6 0.2245 - 7 0.3195 - 8 1.0741 - 9 1.1367 - 10 1.1684 - 11 1.2277 - 12 1.4114 - 13 1.4286 - 14 2.0139 - 15 2.0181 + 1 -20.5455 + 2 -1.3732 + 3 -0.7525 + 4 -0.5735 + 5 -0.5014 + 6 0.2245 + 7 0.3195 + 8 1.0741 + 9 1.1367 + 10 1.1684 + 11 1.2277 + 12 1.4114 + 13 1.4286 + 14 2.0139 + 15 2.0181 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.373203D+00 - MO Center= 4.1D-09, -4.3D-15, -6.9D-02, r^2= 4.9D-01 + MO Center= 4.1D-09, -7.3D-16, -6.9D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475385 1 O s 6 0.411505 1 O s 1 -0.208875 1 O s Vector 3 Occ=2.000000D+00 E=-7.524806D-01 - MO Center= -4.9D-09, 1.2D-14, -8.9D-02, r^2= 7.1D-01 + MO Center= -4.9D-09, 3.1D-15, -8.9D-02, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.517734 1 O px 7 0.288815 1 O px - 18 0.240101 3 H s 16 -0.240101 2 H s + 16 -0.240101 2 H s 18 0.240101 3 H s Vector 4 Occ=2.000000D+00 E=-5.734718D-01 - MO Center= -1.0D-09, 2.7D-15, 2.0D-01, r^2= 6.4D-01 + MO Center= -1.0D-09, -4.3D-15, 2.0D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.567996 1 O pz 9 0.409926 1 O pz 6 0.326916 1 O s 2 0.160916 1 O s Vector 5 Occ=2.000000D+00 E=-5.013716D-01 - MO Center= 6.4D-10, 6.0D-14, 8.8D-02, r^2= 6.0D-01 + MO Center= 6.4D-10, 4.0D-14, 8.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638128 1 O py 8 0.512990 1 O py Vector 6 Occ=0.000000D+00 E= 2.244807D-01 - MO Center= -1.9D-08, -2.3D-14, -6.2D-01, r^2= 2.6D+00 + MO Center= -1.9D-08, -9.7D-15, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.571252 1 O s 17 -1.105115 2 H s @@ -180245,14 +181125,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.185985 1 O pz Vector 7 Occ=0.000000D+00 E= 3.195165D-01 - MO Center= 2.0D-08, -1.2D-16, -6.0D-01, r^2= 2.8D+00 + MO Center= 2.0D-08, -5.5D-17, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.522463 3 H s 17 -1.522463 2 H s + 17 -1.522463 2 H s 19 1.522463 3 H s 7 -0.873001 1 O px 3 -0.306060 1 O px Vector 8 Occ=0.000000D+00 E= 1.074142D+00 - MO Center= -3.1D-08, -8.4D-16, 1.0D-01, r^2= 1.3D+00 + MO Center= -3.1D-08, -6.1D-17, 1.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.987149 1 O px 16 0.835593 2 H s @@ -180260,56 +181140,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.186017 2 H s 19 0.186017 3 H s Vector 9 Occ=0.000000D+00 E= 1.136665D+00 - MO Center= -9.2D-09, -8.7D-14, 4.1D-01, r^2= 1.3D+00 + MO Center= -9.2D-09, -5.8D-14, 4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.277898 1 O s 9 0.924320 1 O pz 2 -0.761160 1 O s 5 -0.658691 1 O pz - 18 0.393226 3 H s 16 0.393226 2 H s + 16 0.393226 2 H s 18 0.393226 3 H s 13 -0.313590 1 O dyy 15 -0.293940 1 O dzz 17 -0.268421 2 H s 19 -0.268421 3 H s Vector 10 Occ=0.000000D+00 E= 1.168384D+00 - MO Center= 3.6D-10, 2.7D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= 3.6D-10, 7.9D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035356 1 O py 4 -0.963692 1 O py Vector 11 Occ=0.000000D+00 E= 1.227683D+00 - MO Center= 1.2D-08, -3.6D-15, -2.1D-01, r^2= 9.8D-01 + MO Center= 1.2D-08, 4.3D-15, -2.1D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.804361 3 H s 16 0.804361 2 H s + 16 0.804361 2 H s 18 0.804361 3 H s 5 0.587099 1 O pz 6 -0.429291 1 O s 17 -0.329529 2 H s 19 -0.329529 3 H s 10 0.281527 1 O dxx 13 -0.151216 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.411415D+00 - MO Center= -3.5D-08, -1.3D-15, -2.0D-02, r^2= 1.4D+00 + MO Center= -3.5D-08, -5.1D-16, -2.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.525311 1 O px 3 -1.053553 1 O px 17 1.040649 2 H s 19 -1.040649 3 H s - 18 0.178252 3 H s 16 -0.178252 2 H s + 16 -0.178252 2 H s 18 0.178252 3 H s Vector 13 Occ=0.000000D+00 E= 1.428602D+00 - MO Center= 5.5D-08, 4.2D-14, -4.0D-01, r^2= 1.5D+00 + MO Center= 5.5D-08, 2.0D-14, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.941319 1 O s 2 -1.562928 1 O s - 9 -1.081431 1 O pz 19 -0.951427 3 H s - 17 -0.951427 2 H s 10 -0.626062 1 O dxx + 9 -1.081431 1 O pz 17 -0.951427 2 H s + 19 -0.951427 3 H s 10 -0.626062 1 O dxx 5 0.477162 1 O pz 15 -0.419745 1 O dzz 13 -0.365087 1 O dyy 16 -0.187847 2 H s Vector 14 Occ=0.000000D+00 E= 2.013859D+00 - MO Center= 5.1D-11, -1.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 5.1D-11, -2.3D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.018095D+00 - MO Center= 2.4D-10, -3.3D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 2.4D-10, -6.1D-16, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.015101 1 O dzz 10 -0.506820 1 O dxx @@ -180322,9 +181202,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.725615942774 0.000000000000 -0.000000026524 - 0.000000000000 5.535095026860 0.000000000000 - -0.000000026524 0.000000000000 3.809479084086 + 1.725615942639 0.000000000000 -0.000000026526 + 0.000000000000 5.535095026700 0.000000000000 + -0.000000026526 0.000000000000 3.809479084061 Mulliken analysis of the total density -------------------------------------- @@ -180342,15 +181222,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.820256 0.000000 0.089628 2 2 0 0 -3.027204 0.000000 3.779901 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.272073 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.518731 0.000000 1.543194 NWChem Property Module @@ -180367,17 +181247,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8202558486 A.U. DMX -0.0000000036 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8202558486 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8202558486 A.U. - Dipole moment 2.0848981648 Debye(s) + Dipole moment 2.0848981647 Debye(s) DMX -0.0000000092 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0848981648 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0848981647 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0848981648 DEBYE(S) + Total dipole 2.0848981647 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -180395,8 +181275,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -180410,7 +181290,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 101.9s + Forming initial guess at 198.0s Loading old vectors from job with title : @@ -180418,7 +181298,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 101.9s + Starting SCF solution at 198.0s @@ -180433,75 +181313,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0014746488 9.13D-02 3.76D-02 95.6 - 2 -76.0019980659 2.47D-03 1.32D-03 95.6 - 3 -76.0019988397 1.50D-06 8.89D-07 95.6 - 4 -76.0019988397 2.70D-08 1.26D-08 95.7 + 1 -76.0014746488 9.13D-02 3.76D-02 194.5 + 2 -76.0019980659 2.47D-03 1.32D-03 194.5 + 3 -76.0019988397 1.50D-06 8.89D-07 194.6 + 4 -76.0019988397 2.70D-08 1.26D-08 194.7 Final RHF results ------------------ - Total SCF energy = -76.001998839721 - One-electron energy = -124.172204799664 - Two-electron energy = 38.354450562634 - Nuclear repulsion energy = 9.815755397309 + Total SCF energy = -76.001998839712 + One-electron energy = -124.172204800306 + Two-electron energy = 38.354450562909 + Nuclear repulsion energy = 9.815755397685 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5419 - 2 -1.3667 - 3 -0.7651 - 4 -0.5593 - 5 -0.4987 - 6 0.2255 - 7 0.3187 - 8 1.1164 - 9 1.1288 - 10 1.1701 - 11 1.1875 - 12 1.4161 - 13 1.4177 - 14 2.0077 - 15 2.0394 + 1 -20.5419 + 2 -1.3667 + 3 -0.7651 + 4 -0.5593 + 5 -0.4987 + 6 0.2255 + 7 0.3187 + 8 1.1164 + 9 1.1288 + 10 1.1701 + 11 1.1875 + 12 1.4161 + 13 1.4177 + 14 2.0077 + 15 2.0394 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.366701D+00 - MO Center= 3.8D-09, -4.6D-15, -5.8D-02, r^2= 5.0D-01 + MO Center= 3.8D-09, -9.2D-16, -5.8D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476499 1 O s 6 0.416519 1 O s 1 -0.209780 1 O s Vector 3 Occ=2.000000D+00 E=-7.650663D-01 - MO Center= -4.4D-09, 1.2D-14, -8.1D-02, r^2= 7.2D-01 + MO Center= -4.4D-09, 3.1D-15, -8.1D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.515549 1 O px 7 0.283029 1 O px - 18 0.243033 3 H s 16 -0.243033 2 H s + 16 -0.243033 2 H s 18 0.243033 3 H s Vector 4 Occ=2.000000D+00 E=-5.592989D-01 - MO Center= -8.3D-10, 4.2D-15, 2.0D-01, r^2= 6.4D-01 + MO Center= -8.3D-10, -3.5D-15, 2.0D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575626 1 O pz 9 0.423618 1 O pz 6 0.309446 1 O s Vector 5 Occ=2.000000D+00 E=-4.987113D-01 - MO Center= 5.7D-10, 5.9D-14, 8.4D-02, r^2= 6.0D-01 + MO Center= 5.7D-10, 4.0D-14, 8.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637233 1 O py 8 0.514048 1 O py Vector 6 Occ=0.000000D+00 E= 2.255127D-01 - MO Center= -1.8D-08, -2.3D-14, -5.5D-01, r^2= 2.7D+00 + MO Center= -1.8D-08, -9.7D-15, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.586808 1 O s 17 -1.110989 2 H s @@ -180509,71 +181389,71 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.177047 1 O pz Vector 7 Occ=0.000000D+00 E= 3.187132D-01 - MO Center= 2.0D-08, -9.8D-17, -5.7D-01, r^2= 2.9D+00 + MO Center= 2.0D-08, -8.6D-17, -5.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.506376 3 H s 17 -1.506376 2 H s + 17 -1.506376 2 H s 19 1.506376 3 H s 7 -0.889540 1 O px 3 -0.301874 1 O px Vector 8 Occ=0.000000D+00 E= 1.116366D+00 - MO Center= -6.4D-08, -9.1D-16, 1.4D-01, r^2= 1.2D+00 + MO Center= -6.4D-08, -6.6D-17, 1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.044294 1 O px 16 0.844741 2 H s 18 -0.844741 3 H s 12 0.381186 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.128766D+00 - MO Center= 1.3D-09, -2.1D-15, 6.2D-02, r^2= 1.4D+00 + MO Center= 1.3D-09, 1.2D-16, 6.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.901737 1 O pz 6 0.780244 1 O s - 18 0.640314 3 H s 16 0.640314 2 H s + 16 0.640314 2 H s 18 0.640314 3 H s 2 -0.605764 1 O s 5 -0.477287 1 O pz - 19 -0.320226 3 H s 17 -0.320226 2 H s + 17 -0.320226 2 H s 19 -0.320226 3 H s 13 -0.290912 1 O dyy 15 -0.250518 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.170110D+00 - MO Center= 3.1D-10, -2.1D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= 3.1D-10, -2.0D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034895 1 O py 4 -0.964290 1 O py Vector 11 Occ=0.000000D+00 E= 1.187483D+00 - MO Center= 4.2D-08, 1.5D-13, 1.3D-01, r^2= 1.0D+00 + MO Center= 4.2D-08, 1.6D-13, 1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.083785 1 O s 5 -0.732024 1 O pz - 18 -0.623398 3 H s 16 -0.623398 2 H s + 16 -0.623398 2 H s 18 -0.623398 3 H s 10 -0.361841 1 O dxx 9 0.319052 1 O pz 2 -0.311737 1 O s 17 0.159752 2 H s 19 0.159752 3 H s Vector 12 Occ=0.000000D+00 E= 1.416137D+00 - MO Center= -8.3D-07, -8.7D-16, -1.3D-02, r^2= 1.4D+00 + MO Center= -8.3D-07, -7.6D-16, -1.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.559384 1 O px 3 -1.059106 1 O px 17 1.036340 2 H s 19 -1.036338 3 H s - 18 0.167027 3 H s 16 -0.167027 2 H s + 16 -0.167027 2 H s 18 0.167027 3 H s Vector 13 Occ=0.000000D+00 E= 1.417705D+00 - MO Center= 8.4D-07, 4.3D-14, -4.0D-01, r^2= 1.6D+00 + MO Center= 8.4D-07, 2.1D-14, -4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.944414 1 O s 2 -1.605375 1 O s - 19 -0.989106 3 H s 17 -0.989104 2 H s + 17 -0.989104 2 H s 19 -0.989106 3 H s 9 -0.964018 1 O pz 10 -0.594191 1 O dxx 5 0.482478 1 O pz 15 -0.432269 1 O dzz 13 -0.418395 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.007728D+00 - MO Center= 1.1D-10, -1.1D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 1.1D-10, -2.0D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.039361D+00 - MO Center= 2.2D-10, -4.6D-15, 1.5D-01, r^2= 6.2D-01 + MO Center= 2.2D-10, -9.9D-16, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011279 1 O dzz 13 -0.549275 1 O dyy @@ -180586,9 +181466,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.446511530490 0.000000000000 -0.000000022606 - 0.000000000000 5.575864913097 0.000000000000 - -0.000000022606 0.000000000000 4.129353382607 + 1.446511530384 0.000000000000 -0.000000022607 + 0.000000000000 5.575864912670 0.000000000000 + -0.000000022607 0.000000000000 4.129353382286 Mulliken analysis of the total density -------------------------------------- @@ -180606,15 +181486,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.770297 0.000000 0.162652 2 2 0 0 -2.824538 0.000000 4.097292 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.272921 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.650032 0.000000 1.295567 NWChem Property Module @@ -180631,17 +181511,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7702965726 A.U. DMX -0.0000000036 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7702965726 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7702965726 A.U. - Dipole moment 1.9579133916 Debye(s) + Dipole moment 1.9579133915 Debye(s) DMX -0.0000000091 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9579133916 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9579133915 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9579133916 DEBYE(S) + Total dipole 1.9579133915 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -180659,8 +181539,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -180674,7 +181554,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 102.1s + Forming initial guess at 198.3s Loading old vectors from job with title : @@ -180682,7 +181562,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 102.1s + Starting SCF solution at 198.3s @@ -180697,75 +181577,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9982101618 9.38D-02 4.17D-02 95.7 - 2 -75.9987505669 4.71D-03 2.44D-03 95.7 - 3 -75.9987526363 1.59D-05 6.37D-06 95.8 - 4 -75.9987526363 4.10D-08 2.93D-08 95.8 + 1 -75.9982101618 9.38D-02 4.17D-02 194.8 + 2 -75.9987505669 4.71D-03 2.44D-03 194.8 + 3 -75.9987526362 1.59D-05 6.37D-06 194.9 + 4 -75.9987526363 4.10D-08 2.93D-08 195.0 Final RHF results ------------------ - Total SCF energy = -75.998752636277 - One-electron energy = -124.103475058864 - Two-electron energy = 38.339992465559 - Nuclear repulsion energy = 9.764729957029 + Total SCF energy = -75.998752636266 + One-electron energy = -124.103475059915 + Two-electron energy = 38.339992466002 + Nuclear repulsion energy = 9.764729957648 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5385 - 2 -1.3588 - 3 -0.7739 - 4 -0.5450 - 5 -0.4956 - 6 0.2250 - 7 0.3173 - 8 1.0942 - 9 1.1641 - 10 1.1707 - 11 1.1721 - 12 1.4091 - 13 1.4196 - 14 2.0030 - 15 2.0586 + 1 -20.5385 + 2 -1.3588 + 3 -0.7739 + 4 -0.5450 + 5 -0.4956 + 6 0.2250 + 7 0.3173 + 8 1.0942 + 9 1.1641 + 10 1.1707 + 11 1.1721 + 12 1.4091 + 13 1.4196 + 14 2.0030 + 15 2.0586 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.358789D+00 - MO Center= 3.3D-09, -3.9D-15, -4.6D-02, r^2= 5.0D-01 + MO Center= 3.3D-09, -1.1D-16, -4.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477255 1 O s 6 0.422447 1 O s 1 -0.210572 1 O s Vector 3 Occ=2.000000D+00 E=-7.738956D-01 - MO Center= -3.9D-09, 1.2D-14, -7.2D-02, r^2= 7.2D-01 + MO Center= -3.9D-09, 3.1D-15, -7.2D-02, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.513191 1 O px 7 0.278713 1 O px - 18 0.245297 3 H s 16 -0.245297 2 H s + 16 -0.245297 2 H s 18 0.245297 3 H s Vector 4 Occ=2.000000D+00 E=-5.450262D-01 - MO Center= -6.5D-10, 2.2D-15, 1.9D-01, r^2= 6.4D-01 + MO Center= -6.5D-10, -5.9D-15, 1.9D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.582730 1 O pz 9 0.437434 1 O pz 6 0.290403 1 O s Vector 5 Occ=2.000000D+00 E=-4.955624D-01 - MO Center= 4.9D-10, 6.3D-14, 8.1D-02, r^2= 6.1D-01 + MO Center= 4.9D-10, 4.4D-14, 8.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636243 1 O py 8 0.515211 1 O py Vector 6 Occ=0.000000D+00 E= 2.249577D-01 - MO Center= -1.8D-08, -2.3D-14, -4.9D-01, r^2= 2.8D+00 + MO Center= -1.8D-08, -9.7D-15, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.592343 1 O s 17 -1.110750 2 H s @@ -180773,14 +181653,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.168341 1 O pz Vector 7 Occ=0.000000D+00 E= 3.172808D-01 - MO Center= 1.9D-08, -1.3D-16, -5.2D-01, r^2= 3.0D+00 + MO Center= 1.9D-08, -7.1D-17, -5.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.489302 3 H s 17 -1.489302 2 H s + 17 -1.489302 2 H s 19 1.489302 3 H s 7 -0.904755 1 O px 3 -0.298385 1 O px Vector 8 Occ=0.000000D+00 E= 1.094182D+00 - MO Center= -3.2D-08, 1.2D-14, -3.1D-01, r^2= 1.1D+00 + MO Center= -3.2D-08, -9.4D-16, -3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.837882 2 H s 18 0.837882 3 H s @@ -180790,30 +181670,30 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.152960 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.164115D+00 - MO Center= -2.2D-07, -9.2D-16, 1.6D-01, r^2= 1.2D+00 + MO Center= -2.2D-07, -1.4D-18, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.068508 1 O px 16 0.857477 2 H s 18 -0.857477 3 H s 12 0.428106 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.170748D+00 - MO Center= 2.3D-07, -3.5D-12, 4.8D-01, r^2= 9.5D-01 + MO Center= 2.3D-07, -3.1D-12, 4.8D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.322197 1 O s 5 -0.865679 1 O pz 9 0.705610 1 O pz 2 -0.550272 1 O s - 10 -0.332131 1 O dxx 18 -0.267200 3 H s - 16 -0.267200 2 H s 15 -0.194338 1 O dzz + 10 -0.332131 1 O dxx 16 -0.267200 2 H s + 18 -0.267200 3 H s 15 -0.194338 1 O dzz 13 -0.151159 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.172050D+00 - MO Center= 2.6D-10, 3.4D-12, 9.6D-02, r^2= 1.1D+00 + MO Center= 2.6D-10, 3.0D-12, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034377 1 O py 4 -0.964952 1 O py Vector 12 Occ=0.000000D+00 E= 1.409076D+00 - MO Center= -1.3D-07, 4.5D-14, -3.8D-01, r^2= 1.6D+00 + MO Center= -1.3D-07, 2.2D-14, -3.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.931467 1 O s 2 -1.628837 1 O s @@ -180823,20 +181703,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.447598 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.419645D+00 - MO Center= 1.4D-07, -1.5D-15, 3.6D-03, r^2= 1.4D+00 + MO Center= 1.4D-07, -5.1D-16, 3.6D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.608322 1 O px 3 -1.063369 1 O px - 19 -1.030347 3 H s 17 1.030347 2 H s + 17 1.030347 2 H s 19 -1.030347 3 H s Vector 14 Occ=0.000000D+00 E= 2.002981D+00 - MO Center= 1.3D-10, -1.0D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= 1.3D-10, -2.3D-15, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.058558D+00 - MO Center= 2.0D-10, -4.4D-15, 1.3D-01, r^2= 6.2D-01 + MO Center= 2.0D-10, -1.3D-15, 1.3D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.996256 1 O dzz 13 -0.631722 1 O dyy @@ -180849,9 +181729,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.192012253651 0.000000000000 -0.000000018823 - 0.000000000000 5.654133660567 0.000000000000 - -0.000000018823 0.000000000000 4.462121406916 + 1.192012253571 0.000000000000 -0.000000018825 + 0.000000000000 5.654133659845 0.000000000000 + -0.000000018825 0.000000000000 4.462121406274 Mulliken analysis of the total density -------------------------------------- @@ -180869,15 +181749,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.717769 0.000000 0.235676 2 2 0 0 -2.620215 0.000000 4.427476 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.280046 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.776625 0.000000 1.070999 NWChem Property Module @@ -180894,14 +181774,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7177690250 A.U. DMX -0.0000000034 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7177690250 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7177690250 A.U. Dipole moment 1.8244006740 Debye(s) DMX -0.0000000087 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.8244006740 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.8244006740 DEBYE(S) @@ -180922,8 +181802,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -180937,7 +181817,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 102.2s + Forming initial guess at 198.6s Loading old vectors from job with title : @@ -180945,7 +181825,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 102.2s + Starting SCF solution at 198.6s @@ -180960,75 +181840,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9936479986 9.67D-02 4.92D-02 95.8 - 2 -75.9942292770 6.35D-03 3.75D-03 95.9 - 3 -75.9942335410 2.19D-05 1.06D-05 95.9 - 4 -75.9942335410 2.19D-08 1.14D-08 95.9 + 1 -75.9936479986 9.67D-02 4.92D-02 195.0 + 2 -75.9942292770 6.35D-03 3.75D-03 195.1 + 3 -75.9942335409 2.19D-05 1.06D-05 195.2 + 4 -75.9942335410 2.19D-08 1.14D-08 195.3 Final RHF results ------------------ - Total SCF energy = -75.994233540983 - One-electron energy = -123.981374215942 - Two-electron energy = 38.304432588903 - Nuclear repulsion energy = 9.682708086056 + Total SCF energy = -75.994233540971 + One-electron energy = -123.981374217412 + Two-electron energy = 38.304432589518 + Nuclear repulsion energy = 9.682708086923 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5352 - 2 -1.3495 - 3 -0.7787 - 4 -0.5309 - 5 -0.4919 - 6 0.2226 - 7 0.3154 - 8 1.0456 - 9 1.1703 - 10 1.1743 - 11 1.2156 - 12 1.4003 - 13 1.4228 - 14 1.9999 - 15 2.0750 + 1 -20.5352 + 2 -1.3495 + 3 -0.7787 + 4 -0.5309 + 5 -0.4919 + 6 0.2226 + 7 0.3154 + 8 1.0456 + 9 1.1703 + 10 1.1743 + 11 1.2156 + 12 1.4003 + 13 1.4228 + 14 1.9999 + 15 2.0750 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.349535D+00 - MO Center= 2.8D-09, -3.9D-15, -3.4D-02, r^2= 5.1D-01 + MO Center= 2.8D-09, 2.5D-17, -3.4D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477679 1 O s 6 0.428863 1 O s 1 -0.211228 1 O s Vector 3 Occ=2.000000D+00 E=-7.787187D-01 - MO Center= -3.2D-09, 1.2D-14, -6.2D-02, r^2= 7.3D-01 + MO Center= -3.2D-09, 3.1D-15, -6.2D-02, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.510509 1 O px 7 0.276201 1 O px - 18 0.246801 3 H s 16 -0.246801 2 H s + 16 -0.246801 2 H s 18 0.246801 3 H s Vector 4 Occ=2.000000D+00 E=-5.308979D-01 - MO Center= -4.7D-10, 2.8D-15, 1.8D-01, r^2= 6.4D-01 + MO Center= -4.7D-10, -6.1D-15, 1.8D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.589378 1 O pz 9 0.451233 1 O pz 6 0.269591 1 O s Vector 5 Occ=2.000000D+00 E=-4.918750D-01 - MO Center= 4.1D-10, 6.3D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= 4.1D-10, 4.6D-14, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635141 1 O py 8 0.516490 1 O py Vector 6 Occ=0.000000D+00 E= 2.226350D-01 - MO Center= -1.6D-08, -2.2D-14, -4.2D-01, r^2= 2.9D+00 + MO Center= -1.6D-08, -9.5D-15, -4.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.588045 1 O s 17 -1.104287 2 H s @@ -181036,14 +181916,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.159382 1 O pz Vector 7 Occ=0.000000D+00 E= 3.153980D-01 - MO Center= 1.7D-08, -1.2D-16, -4.7D-01, r^2= 3.1D+00 + MO Center= 1.7D-08, -5.9D-17, -4.7D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.470939 3 H s 17 -1.470939 2 H s + 17 -1.470939 2 H s 19 1.470939 3 H s 7 -0.918343 1 O px 3 -0.295789 1 O px Vector 8 Occ=0.000000D+00 E= 1.045635D+00 - MO Center= -1.9D-08, -1.3D-15, -3.5D-01, r^2= 1.1D+00 + MO Center= -1.9D-08, -1.4D-14, -3.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.856451 2 H s 18 0.856451 3 H s @@ -181052,7 +181932,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.218513 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.170287D+00 - MO Center= -1.6D-08, -9.4D-13, 5.1D-01, r^2= 9.7D-01 + MO Center= -1.6D-08, -8.4D-13, 5.1D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.228306 1 O s 5 -0.889043 1 O pz @@ -181061,20 +181941,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.178774 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.174265D+00 - MO Center= 2.1D-10, 8.6D-13, 9.2D-02, r^2= 1.1D+00 + MO Center= 2.1D-10, 8.0D-13, 9.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033795 1 O py 4 -0.965687 1 O py Vector 11 Occ=0.000000D+00 E= 1.215589D+00 - MO Center= 2.2D-08, -9.2D-16, 1.6D-01, r^2= 1.2D+00 + MO Center= 2.2D-08, 6.8D-17, 1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.031320 1 O px 18 -0.875057 3 H s - 16 0.875057 2 H s 12 0.479316 1 O dxz + 7 1.031320 1 O px 16 0.875057 2 H s + 18 -0.875057 3 H s 12 0.479316 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.400263D+00 - MO Center= -5.2D-08, 4.8D-14, -3.4D-01, r^2= 1.7D+00 + MO Center= -5.2D-08, 2.3D-14, -3.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.917886 1 O s 2 -1.644672 1 O s @@ -181084,20 +181964,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.433110 1 O pz Vector 13 Occ=0.000000D+00 E= 1.422840D+00 - MO Center= 6.0D-08, -1.4D-15, 3.7D-02, r^2= 1.4D+00 + MO Center= 6.0D-08, -7.2D-16, 3.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.686916 1 O px 3 -1.063245 1 O px - 19 -1.020777 3 H s 17 1.020777 2 H s + 17 1.020777 2 H s 19 -1.020777 3 H s Vector 14 Occ=0.000000D+00 E= 1.999896D+00 - MO Center= 1.3D-10, -1.0D-14, 9.4D-02, r^2= 6.1D-01 + MO Center= 1.3D-10, -2.3D-15, 9.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.074979D+00 - MO Center= 1.8D-10, -5.3D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.8D-10, 2.5D-16, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.975362 1 O dzz 13 -0.696919 1 O dyy @@ -181110,9 +181990,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.962118112257 0.000000000000 -0.000000015177 - 0.000000000000 5.769901269269 0.000000000000 - -0.000000015177 0.000000000000 4.807783157012 + 0.962118112200 0.000000000000 -0.000000015179 + 0.000000000000 5.769901268226 0.000000000000 + -0.000000015179 0.000000000000 4.807783156026 Mulliken analysis of the total density -------------------------------------- @@ -181128,17 +182008,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.662139 0.000000 0.308700 2 2 0 0 -2.412158 0.000000 4.770454 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.293398 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.897980 0.000000 0.869490 NWChem Property Module @@ -181155,14 +182035,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6621388193 A.U. DMX -0.0000000032 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6621388193 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6621388193 A.U. Dipole moment 1.6830017263 Debye(s) DMX -0.0000000080 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.6830017263 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.6830017263 DEBYE(S) @@ -181183,8 +182063,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -181198,7 +182078,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 102.4s + Forming initial guess at 198.9s Loading old vectors from job with title : @@ -181206,7 +182086,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 102.4s + Starting SCF solution at 198.9s @@ -181221,89 +182101,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9879147102 9.97D-02 4.98D-02 96.0 - 2 -75.9885561714 7.41D-03 4.56D-03 96.0 - 3 -75.9885629870 2.72D-05 1.44D-05 96.0 - 4 -75.9885629870 4.63D-08 2.59D-08 96.1 + 1 -75.9879147102 9.97D-02 4.98D-02 195.3 + 2 -75.9885561714 7.41D-03 4.56D-03 195.4 + 3 -75.9885629870 2.72D-05 1.44D-05 195.5 + 4 -75.9885629870 4.63D-08 2.59D-08 195.5 Final RHF results ------------------ - Total SCF energy = -75.988562987001 - One-electron energy = -123.809901429850 - Two-electron energy = 38.249648505665 - Nuclear repulsion energy = 9.571689937185 + Total SCF energy = -75.988562986993 + One-electron energy = -123.809901431740 + Two-electron energy = 38.249648506448 + Nuclear repulsion energy = 9.571689938299 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5321 - 2 -1.3390 - 3 -0.7795 - 4 -0.5172 - 5 -0.4876 - 6 0.2184 - 7 0.3132 - 8 0.9985 - 9 1.1735 - 10 1.1768 - 11 1.2668 - 12 1.3904 - 13 1.4287 - 14 1.9987 - 15 2.0888 + 1 -20.5321 + 2 -1.3390 + 3 -0.7795 + 4 -0.5172 + 5 -0.4876 + 6 0.2184 + 7 0.3132 + 8 0.9985 + 9 1.1735 + 10 1.1768 + 11 1.2668 + 12 1.3904 + 13 1.4287 + 14 1.9987 + 15 2.0888 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.339023D+00 - MO Center= 2.2D-09, -3.8D-15, -2.2D-02, r^2= 5.1D-01 + MO Center= 2.2D-09, 2.0D-16, -2.2D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477797 1 O s 6 0.435439 1 O s 1 -0.211744 1 O s Vector 3 Occ=2.000000D+00 E=-7.794522D-01 - MO Center= -2.5D-09, 1.2D-14, -5.1D-02, r^2= 7.5D-01 + MO Center= -2.5D-09, 3.1D-15, -5.1D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507372 1 O px 7 0.275759 1 O px - 18 0.247467 3 H s 16 -0.247467 2 H s + 16 -0.247467 2 H s 18 0.247467 3 H s Vector 4 Occ=2.000000D+00 E=-5.171537D-01 - MO Center= -3.1D-10, 3.9D-15, 1.7D-01, r^2= 6.4D-01 + MO Center= -3.1D-10, -6.0D-15, 1.7D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.595612 1 O pz 9 0.464781 1 O pz 6 0.246842 1 O s Vector 5 Occ=2.000000D+00 E=-4.876109D-01 - MO Center= 3.2D-10, 6.3D-14, 7.4D-02, r^2= 6.1D-01 + MO Center= 3.2D-10, 4.7D-14, 7.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633926 1 O py 8 0.517885 1 O py Vector 6 Occ=0.000000D+00 E= 2.183887D-01 - MO Center= -1.4D-08, -2.1D-14, -3.6D-01, r^2= 2.9D+00 + MO Center= -1.4D-08, -9.2D-15, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.574215 1 O s 17 -1.091702 2 H s 19 -1.091702 3 H s 9 -0.340420 1 O pz Vector 7 Occ=0.000000D+00 E= 3.132166D-01 - MO Center= 1.5D-08, -1.1D-16, -4.2D-01, r^2= 3.2D+00 + MO Center= 1.5D-08, -7.5D-17, -4.2D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.450980 3 H s 17 -1.450979 2 H s + 17 -1.450979 2 H s 19 1.450980 3 H s 7 -0.929937 1 O px 3 -0.294249 1 O px Vector 8 Occ=0.000000D+00 E= 9.984514D-01 - MO Center= -1.3D-08, -7.8D-15, -3.3D-01, r^2= 1.1D+00 + MO Center= -1.3D-08, -1.9D-14, -3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.846438 2 H s 18 0.846438 3 H s @@ -181312,7 +182192,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.236442 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.173545D+00 - MO Center= -4.1D-09, -8.9D-13, 4.8D-01, r^2= 1.0D+00 + MO Center= -4.1D-09, -8.0D-13, 4.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.099854 1 O s 5 -0.902558 1 O pz @@ -181321,22 +182201,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.174218 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.176813D+00 - MO Center= 1.7D-10, 8.2D-13, 8.7D-02, r^2= 1.1D+00 + MO Center= 1.7D-10, 7.6D-13, 8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033150 1 O py 4 -0.966495 1 O py Vector 11 Occ=0.000000D+00 E= 1.266757D+00 - MO Center= 5.5D-09, -6.6D-16, 1.2D-01, r^2= 1.2D+00 + MO Center= 5.5D-09, 3.3D-16, 1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.893940 3 H s 16 -0.893940 2 H s + 16 -0.893940 2 H s 18 0.893940 3 H s 7 -0.868004 1 O px 12 -0.521277 1 O dxz 3 -0.242684 1 O px 17 0.203321 2 H s 19 -0.203321 3 H s Vector 12 Occ=0.000000D+00 E= 1.390393D+00 - MO Center= -1.9D-08, 5.2D-14, -3.1D-01, r^2= 1.7D+00 + MO Center= -1.9D-08, 2.6D-14, -3.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.902640 1 O s 2 -1.656011 1 O s @@ -181346,20 +182226,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.394413 1 O pz Vector 13 Occ=0.000000D+00 E= 1.428676D+00 - MO Center= 2.7D-08, -2.0D-15, 1.0D-01, r^2= 1.4D+00 + MO Center= 2.7D-08, -1.0D-15, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.817649 1 O px 3 -1.045854 1 O px - 19 -0.997837 3 H s 17 0.997837 2 H s + 17 0.997837 2 H s 19 -0.997837 3 H s Vector 14 Occ=0.000000D+00 E= 1.998694D+00 - MO Center= 1.1D-10, -1.0D-14, 8.9D-02, r^2= 6.1D-01 + MO Center= 1.1D-10, -2.2D-15, 8.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.088774D+00 - MO Center= 1.6D-10, -5.7D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.6D-10, -1.6D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.952699 1 O dzz 13 -0.747022 1 O dyy @@ -181372,9 +182252,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.756829106309 0.000000000000 -0.000000011668 - 0.000000000000 5.923167739204 0.000000000000 - -0.000000011668 0.000000000000 5.166338632895 + 0.756829106271 0.000000000000 -0.000000011669 + 0.000000000000 5.923167737813 0.000000000000 + -0.000000011669 0.000000000000 5.166338631542 Mulliken analysis of the total density -------------------------------------- @@ -181390,17 +182270,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.602853 0.000000 0.381724 2 2 0 0 -2.198189 0.000000 5.126226 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.312700 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.013386 0.000000 0.691041 NWChem Property Module @@ -181417,14 +182297,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6028526640 A.U. DMX -0.0000000028 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6028526640 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6028526640 A.U. Dipole moment 1.5323102114 Debye(s) DMX -0.0000000070 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.5323102114 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.5323102114 DEBYE(S) @@ -181445,8 +182325,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -181460,7 +182340,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 102.5s + Forming initial guess at 199.2s Loading old vectors from job with title : @@ -181468,7 +182348,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 102.5s + Starting SCF solution at 199.2s @@ -181483,89 +182363,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9810730582 1.03D-01 4.99D-02 96.1 - 2 -75.9817887164 8.35D-03 4.96D-03 96.1 - 3 -75.9817987688 3.34D-05 1.83D-05 96.2 - 4 -75.9817987688 7.64D-08 5.01D-08 96.2 + 1 -75.9810730582 1.03D-01 4.99D-02 195.6 + 2 -75.9817887164 8.35D-03 4.96D-03 195.6 + 3 -75.9817987687 3.34D-05 1.83D-05 195.7 + 4 -75.9817987688 7.64D-08 5.01D-08 195.8 Final RHF results ------------------ - Total SCF energy = -75.981798768807 - One-electron energy = -123.594069869194 - Two-electron energy = 38.177821938699 - Nuclear repulsion energy = 9.434449161688 + Total SCF energy = -75.981798768795 + One-electron energy = -123.594069871087 + Two-electron energy = 38.177821939505 + Nuclear repulsion energy = 9.434449162786 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5289 - 2 -1.3274 - 3 -0.7762 - 4 -0.5040 - 5 -0.4828 - 6 0.2121 - 7 0.3108 - 8 0.9566 - 9 1.1777 - 10 1.1797 - 11 1.3082 - 12 1.3794 - 13 1.4453 - 14 1.9995 - 15 2.1005 + 1 -20.5289 + 2 -1.3274 + 3 -0.7762 + 4 -0.5040 + 5 -0.4828 + 6 0.2121 + 7 0.3108 + 8 0.9566 + 9 1.1777 + 10 1.1797 + 11 1.3082 + 12 1.3794 + 13 1.4453 + 14 1.9995 + 15 2.1005 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.327353D+00 - MO Center= 1.6D-09, -3.6D-15, -1.1D-02, r^2= 5.2D-01 + MO Center= 1.6D-09, 4.9D-16, -1.1D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477634 1 O s 6 0.441978 1 O s 1 -0.212129 1 O s Vector 3 Occ=2.000000D+00 E=-7.761773D-01 - MO Center= -1.8D-09, 1.2D-14, -3.9D-02, r^2= 7.6D-01 + MO Center= -1.8D-09, 3.1D-15, -3.9D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503670 1 O px 7 0.277501 1 O px - 18 0.247269 3 H s 16 -0.247269 2 H s + 16 -0.247269 2 H s 18 0.247269 3 H s Vector 4 Occ=2.000000D+00 E=-5.040147D-01 - MO Center= -1.7D-10, 5.8D-15, 1.6D-01, r^2= 6.4D-01 + MO Center= -1.7D-10, -5.4D-15, 1.6D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.601446 1 O pz 9 0.477781 1 O pz 6 0.222020 1 O s Vector 5 Occ=2.000000D+00 E=-4.827550D-01 - MO Center= 2.3D-10, 6.2D-14, 7.1D-02, r^2= 6.1D-01 + MO Center= 2.3D-10, 4.8D-14, 7.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632609 1 O py 8 0.519380 1 O py Vector 6 Occ=0.000000D+00 E= 2.121270D-01 - MO Center= -1.1D-08, -2.0D-14, -2.9D-01, r^2= 2.9D+00 + MO Center= -1.1D-08, -8.7D-15, -2.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.551248 1 O s 17 -1.073373 2 H s 19 -1.073373 3 H s 9 -0.301821 1 O pz Vector 7 Occ=0.000000D+00 E= 3.108500D-01 - MO Center= 1.1D-08, -1.2D-16, -3.6D-01, r^2= 3.3D+00 + MO Center= 1.1D-08, -7.6D-17, -3.6D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.429134 3 H s 17 -1.429134 2 H s + 17 -1.429134 2 H s 19 1.429134 3 H s 7 -0.939176 1 O px 3 -0.293894 1 O px Vector 8 Occ=0.000000D+00 E= 9.566487D-01 - MO Center= -8.4D-09, -1.1D-14, -3.0D-01, r^2= 1.2D+00 + MO Center= -8.4D-09, -2.3D-14, -3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.833955 2 H s 18 0.833955 3 H s @@ -181574,7 +182454,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.240066 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.177749D+00 - MO Center= -1.4D-09, -1.1D-12, 4.3D-01, r^2= 1.0D+00 + MO Center= -1.4D-09, -1.0D-12, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.967902 1 O s 9 0.938625 1 O pz @@ -181583,47 +182463,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.160148 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.179736D+00 - MO Center= 1.3D-10, 1.0D-12, 8.2D-02, r^2= 1.1D+00 + MO Center= 1.3D-10, 9.8D-13, 8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032447 1 O py 4 -0.967367 1 O py Vector 11 Occ=0.000000D+00 E= 1.308169D+00 - MO Center= -2.7D-09, -1.7D-16, 3.1D-02, r^2= 1.2D+00 + MO Center= -2.7D-09, 1.5D-16, 3.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.885927 3 H s 16 -0.885927 2 H s + 16 -0.885927 2 H s 18 0.885927 3 H s 12 -0.513878 1 O dxz 7 -0.477643 1 O px 3 -0.466057 1 O px 17 0.395592 2 H s 19 -0.395592 3 H s Vector 12 Occ=0.000000D+00 E= 1.379384D+00 - MO Center= 1.3D-09, 5.7D-14, -2.7D-01, r^2= 1.8D+00 + MO Center= 1.3D-09, 3.0D-14, -2.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.882625 1 O s 2 -1.663516 1 O s - 19 -0.981307 3 H s 17 -0.981307 2 H s + 17 -0.981307 2 H s 19 -0.981307 3 H s 9 -0.574126 1 O pz 10 -0.547153 1 O dxx 13 -0.500390 1 O dyy 15 -0.491214 1 O dzz 5 0.351043 1 O pz Vector 13 Occ=0.000000D+00 E= 1.445333D+00 - MO Center= 8.1D-09, -2.6D-15, 2.1D-01, r^2= 1.4D+00 + MO Center= 8.1D-09, -1.4D-15, 2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.985205 1 O px 3 -0.969774 1 O px - 19 -0.925804 3 H s 17 0.925804 2 H s + 17 0.925804 2 H s 19 -0.925804 3 H s 12 0.254809 1 O dxz 16 0.217432 2 H s 18 -0.217432 3 H s Vector 14 Occ=0.000000D+00 E= 1.999531D+00 - MO Center= 8.8D-11, -1.0D-14, 8.4D-02, r^2= 6.1D-01 + MO Center= 8.8D-11, -1.6D-15, 8.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.100455D+00 - MO Center= 1.2D-10, -5.9D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= 1.2D-10, -1.6D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.931061 1 O dzz 13 -0.784645 1 O dyy @@ -181635,9 +182515,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.576145235806 0.000000000000 -0.000000008294 - 0.000000000000 6.113933070371 0.000000000000 - -0.000000008294 0.000000000000 5.537787834565 + 0.576145235496 0.000000000000 -0.000000008296 + 0.000000000000 6.113933068963 0.000000000000 + -0.000000008296 0.000000000000 5.537787833468 Mulliken analysis of the total density -------------------------------------- @@ -181653,17 +182533,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.539426 0.000000 0.454748 2 2 0 0 -1.976400 0.000000 5.494791 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.337451 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.121931 0.000000 0.535650 NWChem Property Module @@ -181678,19 +182558,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5394260831 A.U. + Dipole moment 0.5394260830 A.U. DMX -0.0000000022 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5394260831 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5394260830 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5394260831 A.U. + Total dipole 0.5394260830 A.U. - Dipole moment 1.3710947049 Debye(s) + Dipole moment 1.3710947047 Debye(s) DMX -0.0000000056 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3710947049 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.3710947047 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3710947049 DEBYE(S) + Total dipole 1.3710947047 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -181708,8 +182588,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -181723,7 +182603,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 102.6s + Forming initial guess at 199.4s Loading old vectors from job with title : @@ -181731,7 +182611,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 102.6s + Starting SCF solution at 199.4s @@ -181746,89 +182626,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9731453206 1.05D-01 4.98D-02 96.2 - 2 -75.9739435897 9.29D-03 5.14D-03 96.3 - 3 -75.9739580293 4.36D-05 2.20D-05 96.3 - 4 -75.9739580294 3.99D-08 2.04D-08 96.3 + 1 -75.9731453206 1.05D-01 4.98D-02 195.9 + 2 -75.9739435897 9.29D-03 5.14D-03 195.9 + 3 -75.9739580293 4.36D-05 2.20D-05 196.0 + 4 -75.9739580294 3.99D-08 2.04D-08 196.1 Final RHF results ------------------ - Total SCF energy = -75.973958029417 - One-electron energy = -123.339496732628 - Two-electron energy = 38.091223140667 - Nuclear repulsion energy = 9.274315562543 + Total SCF energy = -75.973958029415 + One-electron energy = -123.339496734841 + Two-electron energy = 38.091223141598 + Nuclear repulsion energy = 9.274315563827 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5257 - 2 -1.3147 - 3 -0.7691 - 4 -0.4917 - 5 -0.4773 - 6 0.2039 - 7 0.3084 - 8 0.9213 - 9 1.1822 - 10 1.1831 - 11 1.3272 - 12 1.3675 - 13 1.4839 - 14 2.0025 - 15 2.1106 + 1 -20.5257 + 2 -1.3147 + 3 -0.7691 + 4 -0.4917 + 5 -0.4773 + 6 0.2039 + 7 0.3084 + 8 0.9213 + 9 1.1822 + 10 1.1831 + 11 1.3272 + 12 1.3675 + 13 1.4839 + 14 2.0025 + 15 2.1106 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.314654D+00 - MO Center= 9.7D-10, -3.4D-15, 6.5D-04, r^2= 5.2D-01 + MO Center= 9.7D-10, 8.3D-16, 6.5D-04, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477226 1 O s 6 0.448420 1 O s 1 -0.212408 1 O s Vector 3 Occ=2.000000D+00 E=-7.691270D-01 - MO Center= -1.1D-09, 1.2D-14, -2.7D-02, r^2= 7.8D-01 + MO Center= -1.1D-09, 3.1D-15, -2.7D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499324 1 O px 7 0.281323 1 O px - 18 0.246241 3 H s 16 -0.246241 2 H s + 16 -0.246241 2 H s 18 0.246241 3 H s Vector 4 Occ=2.000000D+00 E=-4.916721D-01 - MO Center= -6.9D-11, 8.9D-15, 1.4D-01, r^2= 6.4D-01 + MO Center= -6.9D-11, -3.7D-15, 1.4D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.606866 1 O pz 9 0.489902 1 O pz 6 0.195032 1 O s Vector 5 Occ=2.000000D+00 E=-4.773267D-01 - MO Center= 1.4D-10, 6.1D-14, 6.8D-02, r^2= 6.1D-01 + MO Center= 1.4D-10, 4.8D-14, 6.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631217 1 O py 8 0.520944 1 O py Vector 6 Occ=0.000000D+00 E= 2.038605D-01 - MO Center= -6.9D-09, -1.9D-14, -2.3D-01, r^2= 2.9D+00 + MO Center= -6.9D-09, -8.1D-15, -2.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.519668 1 O s 17 -1.049998 2 H s 19 -1.049998 3 H s 9 -0.261340 1 O pz Vector 7 Occ=0.000000D+00 E= 3.083665D-01 - MO Center= 7.3D-09, -1.3D-16, -3.0D-01, r^2= 3.3D+00 + MO Center= 7.3D-09, -8.1D-17, -3.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.405154 3 H s 17 -1.405154 2 H s + 17 -1.405154 2 H s 19 1.405154 3 H s 7 -0.945766 1 O px 3 -0.294828 1 O px Vector 8 Occ=0.000000D+00 E= 9.213313D-01 - MO Center= -5.0D-09, -1.4D-14, -2.5D-01, r^2= 1.3D+00 + MO Center= -5.0D-09, -2.5D-14, -2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.822629 2 H s 18 0.822629 3 H s @@ -181851,40 +182731,40 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 8 1.031702 1 O py 4 -0.968284 1 O py Vector 11 Occ=0.000000D+00 E= 1.327156D+00 - MO Center= -9.1D-09, -1.5D-17, -4.5D-02, r^2= 1.2D+00 + MO Center= -9.1D-09, 1.7D-16, -4.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.819213 3 H s 16 -0.819213 2 H s + 16 -0.819213 2 H s 18 0.819213 3 H s 3 -0.694842 1 O px 17 0.602569 2 H s 19 -0.602569 3 H s 12 -0.424219 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.367489D+00 - MO Center= 1.1D-08, 6.6D-14, -2.3D-01, r^2= 1.8D+00 + MO Center= 1.1D-08, 3.6D-14, -2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.855753 1 O s 2 -1.667311 1 O s - 19 -0.961237 3 H s 17 -0.961237 2 H s + 17 -0.961237 2 H s 19 -0.961237 3 H s 10 -0.547072 1 O dxx 13 -0.509502 1 O dyy 15 -0.502328 1 O dzz 9 -0.485568 1 O pz 5 0.304649 1 O pz Vector 13 Occ=0.000000D+00 E= 1.483935D+00 - MO Center= 1.4D-09, -3.4D-15, 3.0D-01, r^2= 1.3D+00 + MO Center= 1.4D-09, -1.5D-15, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.061178 1 O px 3 -0.822047 1 O px - 19 -0.787889 3 H s 17 0.787889 2 H s - 18 -0.451924 3 H s 16 0.451924 2 H s + 17 0.787889 2 H s 19 -0.787889 3 H s + 16 0.451924 2 H s 18 -0.451924 3 H s 12 0.449116 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.002472D+00 - MO Center= 5.8D-11, -1.0D-14, 7.9D-02, r^2= 6.1D-01 + MO Center= 5.8D-11, -1.6D-15, 7.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.110593D+00 - MO Center= 8.0D-11, -6.3D-15, 9.4D-02, r^2= 6.1D-01 + MO Center= 8.0D-11, -2.4D-15, 9.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.912064 1 O dzz 13 -0.812367 1 O dyy @@ -181896,9 +182776,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.420066500747 0.000000000000 -0.000000005058 - 0.000000000000 6.342197262770 0.000000000000 - -0.000000005058 0.000000000000 5.922130762022 + 0.420066500492 0.000000000000 -0.000000005059 + 0.000000000000 6.342197261025 0.000000000000 + -0.000000005059 0.000000000000 5.922130760533 Mulliken analysis of the total density -------------------------------------- @@ -181914,17 +182794,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.471534 0.000000 0.527772 2 2 0 0 -1.745538 0.000000 5.876150 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.366970 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.222534 0.000000 0.403318 NWChem Property Module @@ -181939,19 +182819,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4715343244 A.U. + Dipole moment 0.4715343243 A.U. DMX -0.0000000015 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4715343244 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4715343243 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4715343244 A.U. + Total dipole 0.4715343243 A.U. - Dipole moment 1.1985297627 Debye(s) + Dipole moment 1.1985297625 Debye(s) DMX -0.0000000039 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1985297627 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1985297625 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.1985297627 DEBYE(S) + Total dipole 1.1985297625 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -181969,8 +182849,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -181984,7 +182864,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 102.8s + Forming initial guess at 199.7s Loading old vectors from job with title : @@ -181992,7 +182872,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 102.8s + Starting SCF solution at 199.7s @@ -182007,89 +182887,89 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9641400829 1.08D-01 4.91D-02 96.4 - 2 -75.9650240252 1.02D-02 5.98D-03 96.4 - 3 -75.9650441403 5.71D-05 2.61D-05 96.4 - 4 -75.9650441405 2.93D-08 1.74D-08 96.5 + 1 -75.9641400829 1.08D-01 4.91D-02 196.2 + 2 -75.9650240252 1.02D-02 5.98D-03 196.2 + 3 -75.9650441403 5.71D-05 2.61D-05 196.3 + 4 -75.9650441405 2.93D-08 1.74D-08 196.4 Final RHF results ------------------ - Total SCF energy = -75.965044140452 - One-electron energy = -123.051970484192 - Two-electron energy = 37.991983600329 - Nuclear repulsion energy = 9.094942743411 + Total SCF energy = -75.965044140465 + One-electron energy = -123.051970486706 + Two-electron energy = 37.991983601372 + Nuclear repulsion energy = 9.094942744869 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5226 - 2 -1.3011 - 3 -0.7587 - 4 -0.4803 - 5 -0.4714 - 6 0.1937 - 7 0.3058 - 8 0.8926 - 9 1.1866 - 10 1.1867 - 11 1.3247 - 12 1.3551 - 13 1.5416 - 14 2.0075 - 15 2.1197 + 1 -20.5226 + 2 -1.3011 + 3 -0.7587 + 4 -0.4803 + 5 -0.4714 + 6 0.1937 + 7 0.3058 + 8 0.8926 + 9 1.1866 + 10 1.1867 + 11 1.3247 + 12 1.3551 + 13 1.5416 + 14 2.0075 + 15 2.1197 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.301095D+00 - MO Center= 3.7D-10, -2.2D-15, 1.1D-02, r^2= 5.3D-01 + MO Center= 3.7D-10, 1.9D-15, 1.1D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476619 1 O s 6 0.454802 1 O s 1 -0.212613 1 O s Vector 3 Occ=2.000000D+00 E=-7.586663D-01 - MO Center= -4.2D-10, 1.2D-14, -1.4D-02, r^2= 8.1D-01 + MO Center= -4.2D-10, 3.1D-15, -1.4D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494292 1 O px 7 0.286899 1 O px - 18 0.244470 3 H s 16 -0.244470 2 H s + 16 -0.244470 2 H s 18 0.244470 3 H s Vector 4 Occ=2.000000D+00 E=-4.802813D-01 - MO Center= -1.1D-11, 1.5D-14, 1.3D-01, r^2= 6.4D-01 + MO Center= -1.1D-11, 9.6D-16, 1.3D-01, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.611823 1 O pz 9 0.500811 1 O pz 6 0.165851 1 O s Vector 5 Occ=2.000000D+00 E=-4.713923D-01 - MO Center= 5.5D-11, 5.6D-14, 6.5D-02, r^2= 6.1D-01 + MO Center= 5.5D-11, 4.7D-14, 6.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.629794 1 O py 8 0.522525 1 O py Vector 6 Occ=0.000000D+00 E= 1.937237D-01 - MO Center= -2.7D-09, -1.7D-14, -1.8D-01, r^2= 3.0D+00 + MO Center= -2.7D-09, -7.6D-15, -1.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.480187 1 O s 17 -1.022582 2 H s 19 -1.022582 3 H s 9 -0.219076 1 O pz Vector 7 Occ=0.000000D+00 E= 3.057852D-01 - MO Center= 2.9D-09, -1.2D-16, -2.4D-01, r^2= 3.4D+00 + MO Center= 2.9D-09, -9.0D-17, -2.4D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.378850 3 H s 17 -1.378850 2 H s + 17 -1.378850 2 H s 19 1.378850 3 H s 7 -0.949513 1 O px 3 -0.297121 1 O px Vector 8 Occ=0.000000D+00 E= 8.926177D-01 - MO Center= -1.9D-09, -1.5D-14, -2.1D-01, r^2= 1.4D+00 + MO Center= -1.9D-09, -2.8D-14, -2.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.813070 2 H s 18 0.813070 3 H s @@ -182098,54 +182978,54 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 0.168283 1 O pz Vector 9 Occ=0.000000D+00 E= 1.186642D+00 - MO Center= -1.0D-10, -8.8D-12, 3.3D-01, r^2= 1.1D+00 + MO Center= -1.0D-10, -9.7D-12, 3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.985300 1 O pz 5 -0.941708 1 O pz 6 0.700445 1 O s 2 -0.343743 1 O s Vector 10 Occ=0.000000D+00 E= 1.186745D+00 - MO Center= 3.2D-11, 8.7D-12, 7.3D-02, r^2= 1.1D+00 + MO Center= 3.2D-11, 9.6D-12, 7.3D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.030940 1 O py 4 -0.969217 1 O py Vector 11 Occ=0.000000D+00 E= 1.324674D+00 - MO Center= -5.8D-09, 1.0D-16, -5.8D-02, r^2= 1.3D+00 + MO Center= -5.8D-09, 1.7D-16, -5.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.809013 1 O px 18 -0.756029 3 H s - 16 0.756029 2 H s 17 -0.706612 2 H s + 3 0.809013 1 O px 16 0.756029 2 H s + 18 -0.756029 3 H s 17 -0.706612 2 H s 19 0.706612 3 H s 7 -0.321180 1 O px 12 0.316694 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.355060D+00 - MO Center= 6.8D-09, 7.6D-14, -1.9D-01, r^2= 1.8D+00 + MO Center= 6.8D-09, 4.6D-14, -1.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.821111 1 O s 2 -1.667487 1 O s - 19 -0.936622 3 H s 17 -0.936622 2 H s + 17 -0.936622 2 H s 19 -0.936622 3 H s 10 -0.548947 1 O dxx 13 -0.516232 1 O dyy 15 -0.511182 1 O dzz 9 -0.399013 1 O pz 5 0.256306 1 O pz Vector 13 Occ=0.000000D+00 E= 1.541555D+00 - MO Center= 1.5D-10, -4.2D-15, 3.3D-01, r^2= 1.2D+00 + MO Center= 1.5D-10, -2.1D-15, 3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 2.051271 1 O px 3 -0.707621 1 O px - 19 -0.670102 3 H s 17 0.670102 2 H s - 18 -0.599895 3 H s 16 0.599895 2 H s + 17 0.670102 2 H s 19 -0.670102 3 H s + 16 0.599895 2 H s 18 -0.599895 3 H s 12 0.569955 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.007487D+00 - MO Center= 2.4D-11, -9.6D-15, 7.4D-02, r^2= 6.1D-01 + MO Center= 2.4D-11, -9.6D-16, 7.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.119673D+00 - MO Center= 3.3D-11, -6.5D-15, 8.6D-02, r^2= 6.1D-01 + MO Center= 3.3D-11, -1.4D-15, 8.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.896436 1 O dzz 13 -0.832413 1 O dyy @@ -182157,9 +183037,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.288592901134 0.000000000000 -0.000000001957 - 0.000000000000 6.607960316401 0.000000000000 - -0.000000001957 0.000000000000 6.319367415267 + 0.288592900931 0.000000000000 -0.000000001959 + 0.000000000000 6.607960314293 0.000000000000 + -0.000000001959 0.000000000000 6.319367413362 Mulliken analysis of the total density -------------------------------------- @@ -182175,17 +183055,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.399085 0.000000 0.600796 2 2 0 0 -1.505391 0.000000 6.270302 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.400468 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.314024 0.000000 0.294046 NWChem Property Module @@ -182200,19 +183080,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.3990852247 A.U. + Dipole moment 0.3990852246 A.U. DMX -0.0000000007 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.3990852247 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.3990852246 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.3990852247 A.U. + Total dipole 0.3990852246 A.U. - Dipole moment 1.0143811275 Debye(s) + Dipole moment 1.0143811273 Debye(s) DMX -0.0000000017 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0143811275 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0143811273 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.0143811275 DEBYE(S) + Total dipole 1.0143811273 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -182230,8 +183110,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -182245,7 +183125,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 103.0s + Forming initial guess at 200.0s Loading old vectors from job with title : @@ -182253,7 +183133,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 103.0s + Starting SCF solution at 200.0s @@ -182268,65 +183148,65 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.7909027328 1.32D+00 7.98D-01 96.5 - 2 -75.9171518701 5.09D-01 2.09D-01 96.5 - 3 -75.9353241616 2.04D-01 9.69D-02 96.5 - 4 -75.9387361292 9.00D-03 4.16D-03 96.6 - 5 -75.9387438702 3.71D-05 1.99D-05 96.6 - 6 -75.9387438703 5.42D-08 2.50D-08 96.7 + 1 -75.7909027327 1.32D+00 7.98D-01 196.5 + 2 -75.9171518701 5.09D-01 2.09D-01 196.5 + 3 -75.9353241616 2.04D-01 9.69D-02 196.5 + 4 -75.9387361292 9.00D-03 4.16D-03 196.6 + 5 -75.9387438702 3.71D-05 1.99D-05 196.7 + 6 -75.9387438703 5.42D-08 2.50D-08 196.8 Final RHF results ------------------ - Total SCF energy = -75.938743870323 - One-electron energy = -121.973964451515 - Two-electron energy = 37.303572322809 - Nuclear repulsion energy = 8.731648258383 + Total SCF energy = -75.938743870324 + One-electron energy = -121.973964448833 + Two-electron energy = 37.303572321641 + Nuclear repulsion energy = 8.731648256869 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5917 - 2 -1.3504 - 3 -0.6529 - 4 -0.5798 - 5 -0.5086 - 6 0.1708 - 7 0.2775 - 8 0.9702 - 9 1.0289 - 10 1.1086 - 11 1.1573 - 12 1.3277 - 13 1.4346 - 14 2.0336 - 15 2.0594 + 1 -20.5917 + 2 -1.3504 + 3 -0.6529 + 4 -0.5798 + 5 -0.5086 + 6 0.1708 + 7 0.2775 + 8 0.9702 + 9 1.0289 + 10 1.1086 + 11 1.1573 + 12 1.3277 + 13 1.4346 + 14 2.0336 + 15 2.0594 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.350352D+00 - MO Center= 2.0D-09, 2.3D-15, -1.0D-01, r^2= 5.1D-01 + MO Center= 2.0D-09, 3.4D-15, -1.0D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.463616 1 O s 6 0.441276 1 O s 1 -0.204528 1 O s Vector 3 Occ=2.000000D+00 E=-6.529349D-01 - MO Center= 4.4D-10, 3.1D-15, 6.3D-02, r^2= 8.2D-01 + MO Center= 4.4D-10, -5.5D-15, 6.3D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.467011 1 O pz 6 0.415364 1 O s 9 0.298403 1 O pz 2 0.223378 1 O s - 18 -0.203266 3 H s 16 -0.203266 2 H s + 16 -0.203266 2 H s 18 -0.203266 3 H s Vector 4 Occ=2.000000D+00 E=-5.798063D-01 - MO Center= -5.6D-09, 1.4D-14, -7.8D-02, r^2= 7.9D-01 + MO Center= -5.6D-09, 3.5D-15, -7.8D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.549424 1 O px 7 0.369965 1 O px @@ -182334,13 +183214,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.184495 2 H s 18 0.184495 3 H s Vector 5 Occ=2.000000D+00 E=-5.086211D-01 - MO Center= 6.7D-10, 5.9D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= 6.7D-10, 5.1D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646411 1 O py 8 0.503905 1 O py Vector 6 Occ=0.000000D+00 E= 1.708206D-01 - MO Center= -1.9D-08, -1.7D-14, -9.0D-01, r^2= 2.0D+00 + MO Center= -1.9D-08, -4.5D-15, -9.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.086481 1 O s 17 -0.865535 2 H s @@ -182348,14 +183228,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.315920 1 O pz Vector 7 Occ=0.000000D+00 E= 2.774919D-01 - MO Center= 2.0D-08, -7.3D-17, -7.8D-01, r^2= 2.2D+00 + MO Center= 2.0D-08, -1.1D-16, -7.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.572180 3 H s 17 -1.572180 2 H s + 17 -1.572180 2 H s 19 1.572180 3 H s 7 -0.663058 1 O px 3 -0.329720 1 O px Vector 8 Occ=0.000000D+00 E= 9.702375D-01 - MO Center= -7.7D-08, -1.8D-16, -4.8D-01, r^2= 1.5D+00 + MO Center= -7.7D-08, 3.7D-17, -4.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.971248 2 H s 19 -0.971247 3 H s @@ -182363,17 +183243,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.331777 1 O dxz 7 -0.270592 1 O px Vector 9 Occ=0.000000D+00 E= 1.028855D+00 - MO Center= 5.5D-08, -3.1D-15, -5.5D-01, r^2= 1.3D+00 + MO Center= 5.5D-08, -1.1D-14, -5.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.053546 1 O s 18 0.775389 3 H s - 16 0.775389 2 H s 19 -0.625855 3 H s - 17 -0.625855 2 H s 2 -0.607585 1 O s + 6 1.053546 1 O s 16 0.775389 2 H s + 18 0.775389 3 H s 17 -0.625855 2 H s + 19 -0.625855 3 H s 2 -0.607585 1 O s 5 0.407222 1 O pz 13 -0.282734 1 O dyy 10 -0.195195 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.108639D+00 - MO Center= 4.4D-09, -2.9D-13, 5.9D-01, r^2= 1.1D+00 + MO Center= 4.4D-09, -2.6D-13, 5.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.080450 1 O s 2 -1.033654 1 O s @@ -182388,30 +183268,30 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 8 1.039366 1 O py 4 -0.958220 1 O py Vector 12 Occ=0.000000D+00 E= 1.327738D+00 - MO Center= 3.6D-09, -1.4D-15, 8.8D-02, r^2= 1.4D+00 + MO Center= 3.6D-09, -6.5D-16, 8.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.351239 1 O px 3 -0.995309 1 O px - 19 -0.959073 3 H s 17 0.959073 2 H s + 17 0.959073 2 H s 19 -0.959073 3 H s Vector 13 Occ=0.000000D+00 E= 1.434616D+00 - MO Center= 2.9D-09, 3.7D-14, -8.1D-02, r^2= 1.3D+00 + MO Center= 2.9D-09, 2.5D-14, -8.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.603969 1 O s 9 -1.507039 1 O pz 2 -1.032963 1 O s 5 0.666939 1 O pz - 15 -0.574336 1 O dzz 19 -0.508581 3 H s - 17 -0.508581 2 H s 16 -0.413214 2 H s + 15 -0.574336 1 O dzz 17 -0.508581 2 H s + 19 -0.508581 3 H s 16 -0.413214 2 H s 18 -0.413214 3 H s 10 -0.269049 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.033571D+00 - MO Center= 3.6D-10, -6.8D-15, 1.8D-01, r^2= 6.1D-01 + MO Center= 3.6D-10, -8.1D-16, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730305 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.059376D+00 - MO Center= 4.4D-10, -3.3D-16, 1.5D-01, r^2= 6.1D-01 + MO Center= 4.4D-10, -2.2D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.008031 1 O dxx 13 -0.592912 1 O dyy @@ -182420,13 +183300,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.083890467345 0.000000000000 -0.000000042378 - 0.000000000000 6.998655519053 0.000000000000 - -0.000000042378 0.000000000000 1.914765051707 + 5.083890468646 0.000000000000 -0.000000042377 + 0.000000000000 6.998655521434 0.000000000000 + -0.000000042377 0.000000000000 1.914765052788 Mulliken analysis of the total density -------------------------------------- @@ -182442,17 +183322,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.134370 0.000000 -0.529974 2 2 0 0 -4.615581 0.000000 1.899898 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.476809 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.343404 0.000000 4.572172 NWChem Property Module @@ -182465,18 +183345,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1343703166 A.U. DMX -0.0000000015 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1343703166 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1343703166 A.U. Dipole moment 2.8833035390 Debye(s) DMX -0.0000000038 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.8833035390 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8833035390 DEBYE(S) @@ -182497,8 +183377,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -182512,7 +183392,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 103.1s + Forming initial guess at 200.4s Loading old vectors from job with title : @@ -182520,7 +183400,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 103.1s + Starting SCF solution at 200.4s @@ -182535,63 +183415,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9544485833 1.29D-01 7.60D-02 96.7 - 2 -75.9560840025 1.25D-02 6.91D-03 96.7 - 3 -75.9561104464 5.15D-05 4.11D-05 96.8 - 4 -75.9561104467 7.76D-08 3.56D-08 96.8 + 1 -75.9544485833 1.29D-01 7.60D-02 196.8 + 2 -75.9560840025 1.25D-02 6.91D-03 196.9 + 3 -75.9561104464 5.15D-05 4.11D-05 197.0 + 4 -75.9561104467 7.76D-08 3.56D-08 197.1 Final RHF results ------------------ - Total SCF energy = -75.956110446721 - One-electron energy = -122.288889344750 - Two-electron energy = 37.451124935228 - Nuclear repulsion energy = 8.881653962801 + Total SCF energy = -75.956110446715 + One-electron energy = -122.288889342148 + Two-electron energy = 37.451124934090 + Nuclear repulsion energy = 8.881653961343 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5864 - 2 -1.3553 - 3 -0.6447 - 4 -0.5988 - 5 -0.5082 - 6 0.1796 - 7 0.2842 - 8 0.9568 - 9 1.0833 - 10 1.1209 - 11 1.1585 - 12 1.3374 - 13 1.4566 - 14 2.0340 - 15 2.0429 + 1 -20.5864 + 2 -1.3553 + 3 -0.6447 + 4 -0.5988 + 5 -0.5082 + 6 0.1796 + 7 0.2842 + 8 0.9568 + 9 1.0833 + 10 1.1209 + 11 1.1585 + 12 1.3374 + 13 1.4566 + 14 2.0340 + 15 2.0429 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.355305D+00 - MO Center= 2.2D-09, 2.2D-15, -1.0D-01, r^2= 5.0D-01 + MO Center= 2.2D-09, 3.1D-15, -1.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.464468 1 O s 6 0.437476 1 O s 1 -0.204821 1 O s Vector 3 Occ=2.000000D+00 E=-6.446886D-01 - MO Center= 1.6D-09, 2.1D-15, 1.0D-01, r^2= 7.9D-01 + MO Center= 1.6D-09, -6.6D-15, 1.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.485232 1 O pz 6 0.405836 1 O s 9 0.315414 1 O pz 2 0.217560 1 O s - 18 -0.190102 3 H s 16 -0.190102 2 H s + 16 -0.190102 2 H s 18 -0.190102 3 H s Vector 4 Occ=2.000000D+00 E=-5.987854D-01 - MO Center= -6.7D-09, 1.4D-14, -9.2D-02, r^2= 7.8D-01 + MO Center= -6.7D-09, 3.4D-15, -9.2D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.540317 1 O px 7 0.357530 1 O px @@ -182599,13 +183479,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.183843 2 H s 19 0.183843 3 H s Vector 5 Occ=2.000000D+00 E=-5.081680D-01 - MO Center= 6.2D-10, 6.1D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 6.2D-10, 5.3D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645162 1 O py 8 0.505225 1 O py Vector 6 Occ=0.000000D+00 E= 1.795975D-01 - MO Center= -1.7D-08, -1.8D-14, -9.0D-01, r^2= 2.0D+00 + MO Center= -1.7D-08, -4.9D-15, -9.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.156678 1 O s 17 -0.903603 2 H s @@ -182613,14 +183493,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.295473 1 O pz Vector 7 Occ=0.000000D+00 E= 2.842263D-01 - MO Center= 1.9D-08, -8.6D-17, -7.6D-01, r^2= 2.3D+00 + MO Center= 1.9D-08, -1.1D-16, -7.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.540202 3 H s 17 -1.540202 2 H s + 17 -1.540202 2 H s 19 1.540202 3 H s 7 -0.695778 1 O px 3 -0.334418 1 O px Vector 8 Occ=0.000000D+00 E= 9.568378D-01 - MO Center= -3.8D-08, -2.3D-16, -4.1D-01, r^2= 1.5D+00 + MO Center= -3.8D-08, 5.6D-17, -4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.887492 2 H s 19 -0.887492 3 H s @@ -182628,56 +183508,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.326765 1 O px 12 -0.320031 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.083303D+00 - MO Center= 6.5D-09, -3.0D-14, -3.1D-01, r^2= 1.7D+00 + MO Center= 6.5D-09, -1.3D-14, -3.1D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.776965 1 O s 2 -0.969505 1 O s - 18 0.688227 3 H s 16 0.688226 2 H s - 19 -0.643264 3 H s 17 -0.643264 2 H s + 16 0.688226 2 H s 18 0.688227 3 H s + 17 -0.643264 2 H s 19 -0.643264 3 H s 13 -0.409476 1 O dyy 10 -0.305348 1 O dxx 9 0.231562 1 O pz 5 0.178498 1 O pz Vector 10 Occ=0.000000D+00 E= 1.120902D+00 - MO Center= 1.4D-08, -2.7D-13, 3.9D-01, r^2= 1.1D+00 + MO Center= 1.4D-08, -2.9D-13, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.446842 1 O s 5 -0.812870 1 O pz 2 -0.688065 1 O s 9 0.483370 1 O pz - 15 -0.373549 1 O dzz 18 -0.348184 3 H s - 16 -0.348184 2 H s 10 -0.258877 1 O dxx + 15 -0.373549 1 O dzz 16 -0.348184 2 H s + 18 -0.348184 3 H s 10 -0.258877 1 O dxx 13 -0.197429 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.158521D+00 - MO Center= 5.0D-10, 2.3D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 5.0D-10, 2.4D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038742 1 O py 4 -0.959057 1 O py Vector 12 Occ=0.000000D+00 E= 1.337374D+00 - MO Center= 6.1D-09, -1.3D-15, 7.6D-02, r^2= 1.4D+00 + MO Center= 6.1D-09, -7.7D-16, 7.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.371557 1 O px 3 -1.002358 1 O px - 19 -0.958217 3 H s 17 0.958217 2 H s + 17 0.958217 2 H s 19 -0.958217 3 H s Vector 13 Occ=0.000000D+00 E= 1.456553D+00 - MO Center= 1.4D-09, 3.7D-14, -9.7D-02, r^2= 1.3D+00 + MO Center= 1.4D-09, 2.5D-14, -9.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.766534 1 O s 9 -1.502228 1 O pz 2 -1.075077 1 O s 5 0.599704 1 O pz - 15 -0.599453 1 O dzz 19 -0.531028 3 H s - 17 -0.531028 2 H s 16 -0.467245 2 H s + 15 -0.599453 1 O dzz 17 -0.531028 2 H s + 19 -0.531028 3 H s 16 -0.467245 2 H s 18 -0.467245 3 H s 10 -0.304834 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.033961D+00 - MO Center= 2.4D-10, -7.5D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 2.4D-10, -1.2D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730284 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.042852D+00 - MO Center= 3.9D-10, 6.1D-16, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.9D-10, -1.3D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.018446 1 O dxx 13 -0.507959 1 O dyy @@ -182686,13 +183566,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.596013440248 0.000000000000 -0.000000037602 - 0.000000000000 6.739434515432 0.000000000000 - -0.000000037602 0.000000000000 2.143421075184 + 4.596013441516 0.000000000000 -0.000000037602 + 0.000000000000 6.739434517630 0.000000000000 + -0.000000037602 0.000000000000 2.143421076115 Mulliken analysis of the total density -------------------------------------- @@ -182708,17 +183588,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.111755 0.000000 -0.456950 2 2 0 0 -4.428504 0.000000 2.126779 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.452354 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.493481 0.000000 4.128891 NWChem Property Module @@ -182731,21 +183611,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1117547072 A.U. DMX -0.0000000014 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1117547072 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1117547072 A.U. - Dipole moment 2.8258199593 Debye(s) + Dipole moment 2.8258199594 Debye(s) DMX -0.0000000035 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8258199593 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8258199594 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8258199593 DEBYE(S) + Total dipole 2.8258199594 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -182763,8 +183643,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -182778,7 +183658,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 103.3s + Forming initial guess at 200.7s Loading old vectors from job with title : @@ -182786,7 +183666,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 103.3s + Starting SCF solution at 200.7s @@ -182801,63 +183681,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9701641325 1.20D-01 6.31D-02 96.8 - 2 -75.9714962137 1.01D-02 5.66D-03 96.9 - 3 -75.9715123800 3.99D-05 3.04D-05 96.9 - 4 -75.9715123802 6.69D-08 4.52D-08 96.9 + 1 -75.9701641325 1.20D-01 6.31D-02 197.1 + 2 -75.9714962137 1.01D-02 5.66D-03 197.2 + 3 -75.9715123800 3.99D-05 3.04D-05 197.2 + 4 -75.9715123802 6.69D-08 4.52D-08 197.3 Final RHF results ------------------ - Total SCF energy = -75.971512380218 - One-electron energy = -122.581585090960 - Two-electron energy = 37.588179623570 - Nuclear repulsion energy = 9.021893087172 + Total SCF energy = -75.971512380209 + One-electron energy = -122.581585088489 + Two-electron energy = 37.588179622485 + Nuclear repulsion energy = 9.021893085795 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5810 - 2 -1.3590 - 3 -0.6359 - 4 -0.6191 - 5 -0.5076 - 6 0.1879 - 7 0.2909 - 8 0.9510 - 9 1.1084 - 10 1.1524 - 11 1.1598 - 12 1.3469 - 13 1.4789 - 14 2.0237 - 15 2.0356 + 1 -20.5810 + 2 -1.3590 + 3 -0.6359 + 4 -0.6191 + 5 -0.5076 + 6 0.1879 + 7 0.2909 + 8 0.9510 + 9 1.1084 + 10 1.1524 + 11 1.1598 + 12 1.3469 + 13 1.4789 + 14 2.0237 + 15 2.0356 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.359034D+00 - MO Center= 2.3D-09, 2.1D-15, -1.0D-01, r^2= 5.0D-01 + MO Center= 2.3D-09, 2.8D-15, -1.0D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.465861 1 O s 6 0.433676 1 O s 1 -0.205252 1 O s Vector 3 Occ=2.000000D+00 E=-6.359347D-01 - MO Center= 6.1D-09, -5.2D-16, 1.3D-01, r^2= 7.6D-01 + MO Center= 6.1D-09, -1.1D-14, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500969 1 O pz 6 0.395393 1 O s 9 0.331168 1 O pz 2 0.211146 1 O s - 18 -0.178715 3 H s 16 -0.178715 2 H s + 16 -0.178715 2 H s 18 -0.178715 3 H s Vector 4 Occ=2.000000D+00 E=-6.190695D-01 - MO Center= -1.1D-08, 1.3D-14, -1.0D-01, r^2= 7.8D-01 + MO Center= -1.1D-08, 3.4D-15, -1.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.532963 1 O px 7 0.346106 1 O px @@ -182865,13 +183745,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.169284 2 H s 19 0.169284 3 H s Vector 5 Occ=2.000000D+00 E=-5.075590D-01 - MO Center= 5.8D-10, 6.4D-14, 1.2D-01, r^2= 6.0D-01 + MO Center= 5.8D-10, 5.8D-14, 1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644036 1 O py 8 0.506428 1 O py Vector 6 Occ=0.000000D+00 E= 1.879216D-01 - MO Center= -1.6D-08, -1.8D-14, -8.9D-01, r^2= 2.1D+00 + MO Center= -1.6D-08, -4.4D-15, -8.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.223386 1 O s 17 -0.938925 2 H s @@ -182879,14 +183759,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.276896 1 O pz Vector 7 Occ=0.000000D+00 E= 2.908628D-01 - MO Center= 1.8D-08, -7.2D-17, -7.4D-01, r^2= 2.3D+00 + MO Center= 1.8D-08, -9.0D-17, -7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.517269 3 H s 17 -1.517268 2 H s + 17 -1.517268 2 H s 19 1.517269 3 H s 7 -0.725750 1 O px 3 -0.336324 1 O px Vector 8 Occ=0.000000D+00 E= 9.510321D-01 - MO Center= -2.7D-08, -1.8D-16, -3.4D-01, r^2= 1.5D+00 + MO Center= -2.7D-08, 8.5D-17, -3.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.831166 2 H s 18 -0.831166 3 H s @@ -182894,56 +183774,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.391064 1 O px 12 0.310427 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.108369D+00 - MO Center= -7.1D-09, -1.8D-13, 3.7D-01, r^2= 1.6D+00 + MO Center= -7.1D-09, -1.4D-13, 3.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.270513 1 O s 2 -1.184836 1 O s - 9 0.487861 1 O pz 19 -0.475436 3 H s - 17 -0.475436 2 H s 13 -0.453247 1 O dyy - 10 -0.386293 1 O dxx 18 0.379990 3 H s - 16 0.379990 2 H s 15 -0.345154 1 O dzz + 9 0.487861 1 O pz 17 -0.475436 2 H s + 19 -0.475436 3 H s 13 -0.453247 1 O dyy + 10 -0.386293 1 O dxx 16 0.379990 2 H s + 18 0.379990 3 H s 15 -0.345154 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.152443D+00 - MO Center= 1.6D-08, -2.7D-13, -2.7D-01, r^2= 1.1D+00 + MO Center= 1.6D-08, -5.9D-13, -2.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.811317 1 O pz 18 0.651489 3 H s - 16 0.651489 2 H s 19 -0.475310 3 H s - 17 -0.475310 2 H s 9 -0.368087 1 O pz + 5 0.811317 1 O pz 16 0.651489 2 H s + 18 0.651489 3 H s 17 -0.475310 2 H s + 19 -0.475310 3 H s 9 -0.368087 1 O pz 15 0.175619 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.159774D+00 - MO Center= 4.4D-10, 3.8D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 4.4D-10, 6.7D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038191 1 O py 4 -0.959806 1 O py Vector 12 Occ=0.000000D+00 E= 1.346925D+00 - MO Center= 9.0D-09, -1.4D-15, 6.2D-02, r^2= 1.4D+00 + MO Center= 9.0D-09, -9.7D-16, 6.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.392663 1 O px 3 -1.009376 1 O px - 19 -0.960034 3 H s 17 0.960034 2 H s + 17 0.960034 2 H s 19 -0.960034 3 H s Vector 13 Occ=0.000000D+00 E= 1.478851D+00 - MO Center= 2.7D-10, 3.5D-14, -1.2D-01, r^2= 1.3D+00 + MO Center= 2.7D-10, 2.2D-14, -1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.908331 1 O s 9 -1.482686 1 O pz 2 -1.107138 1 O s 15 -0.608063 1 O dzz - 19 -0.549921 3 H s 17 -0.549921 2 H s + 17 -0.549921 2 H s 19 -0.549921 3 H s 5 0.532027 1 O pz 16 -0.519205 2 H s 18 -0.519205 3 H s 10 -0.354024 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.023710D+00 - MO Center= 3.6D-10, 1.9D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.6D-10, -1.7D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.014910 1 O dxx 15 -0.559018 1 O dzz 13 -0.399085 1 O dyy 6 -0.159077 1 O s Vector 15 Occ=0.000000D+00 E= 2.035569D+00 - MO Center= 8.3D-11, -9.0D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 8.3D-11, -6.0D-16, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730299 1 O dyz @@ -182951,13 +183831,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.132741548595 0.000000000000 -0.000000032962 - 0.000000000000 6.517712373043 0.000000000000 - -0.000000032962 0.000000000000 2.384970824448 + 4.132741549827 0.000000000000 -0.000000032962 + 0.000000000000 6.517712375032 0.000000000000 + -0.000000032962 0.000000000000 2.384970825205 Mulliken analysis of the total density -------------------------------------- @@ -182973,17 +183853,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.082053 0.000000 -0.383926 2 2 0 0 -4.229425 0.000000 2.366453 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.426599 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.646845 0.000000 3.708669 NWChem Property Module @@ -182996,21 +183876,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0820533643 A.U. DMX -0.0000000014 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0820533643 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0820533643 A.U. - Dipole moment 2.7503261053 Debye(s) + Dipole moment 2.7503261054 Debye(s) DMX -0.0000000034 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7503261053 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.7503261054 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7503261053 DEBYE(S) + Total dipole 2.7503261054 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -183028,8 +183908,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -183043,7 +183923,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 103.4s + Forming initial guess at 201.0s Loading old vectors from job with title : @@ -183051,7 +183931,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 103.4s + Starting SCF solution at 201.0s @@ -183066,63 +183946,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9834300462 1.10D-01 6.06D-02 97.0 - 2 -75.9845110992 8.03D-03 4.58D-03 97.0 - 3 -75.9845208675 2.93D-05 2.08D-05 97.0 - 4 -75.9845208676 7.74D-08 5.19D-08 97.1 + 1 -75.9834300462 1.10D-01 6.06D-02 197.4 + 2 -75.9845110992 8.03D-03 4.58D-03 197.4 + 3 -75.9845208675 2.93D-05 2.08D-05 197.5 + 4 -75.9845208676 7.74D-08 5.19D-08 197.6 Final RHF results ------------------ - Total SCF energy = -75.984520867557 - One-electron energy = -122.845614371175 - Two-electron energy = 37.712415425395 - Nuclear repulsion energy = 9.148678078223 + Total SCF energy = -75.984520867566 + One-electron energy = -122.845614369318 + Two-electron energy = 37.712415424591 + Nuclear repulsion energy = 9.148678077161 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5757 - 2 -1.3615 - 3 -0.6400 - 4 -0.6265 - 5 -0.5067 - 6 0.1955 - 7 0.2969 - 8 0.9523 - 9 1.1169 - 10 1.1611 - 11 1.1887 - 12 1.3563 - 13 1.4961 - 14 2.0044 - 15 2.0384 + 1 -20.5757 + 2 -1.3615 + 3 -0.6400 + 4 -0.6265 + 5 -0.5067 + 6 0.1955 + 7 0.2969 + 8 0.9523 + 9 1.1169 + 10 1.1611 + 11 1.1887 + 12 1.3563 + 13 1.4961 + 14 2.0044 + 15 2.0384 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.361482D+00 - MO Center= 2.3D-09, 1.9D-15, -9.6D-02, r^2= 4.9D-01 + MO Center= 2.3D-09, 2.5D-15, -9.6D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.467611 1 O s 6 0.430142 1 O s 1 -0.205797 1 O s Vector 3 Occ=2.000000D+00 E=-6.399935D-01 - MO Center= 4.2D-09, 1.3D-14, -1.1D-01, r^2= 7.7D-01 + MO Center= 4.2D-09, 3.3D-15, -1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.527119 1 O px 7 0.335688 1 O px - 18 0.212663 3 H s 16 -0.212663 2 H s - 19 0.154601 3 H s 17 -0.154601 2 H s + 16 -0.212663 2 H s 18 0.212663 3 H s + 17 -0.154601 2 H s 19 0.154601 3 H s Vector 4 Occ=2.000000D+00 E=-6.264691D-01 - MO Center= -8.6D-09, -9.0D-16, 1.5D-01, r^2= 7.3D-01 + MO Center= -8.6D-09, -1.2D-14, 1.5D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.514660 1 O pz 6 0.384398 1 O s @@ -183130,13 +184010,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.169014 2 H s 18 -0.169014 3 H s Vector 5 Occ=2.000000D+00 E=-5.067366D-01 - MO Center= 5.2D-10, 6.4D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 5.2D-10, 5.9D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643009 1 O py 8 0.507543 1 O py Vector 6 Occ=0.000000D+00 E= 1.955159D-01 - MO Center= -1.5D-08, -1.9D-14, -8.6D-01, r^2= 2.2D+00 + MO Center= -1.5D-08, -5.0D-15, -8.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.285626 1 O s 17 -0.971287 2 H s @@ -183144,14 +184024,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.260180 1 O pz Vector 7 Occ=0.000000D+00 E= 2.969224D-01 - MO Center= 1.6D-08, -7.1D-17, -7.2D-01, r^2= 2.4D+00 + MO Center= 1.6D-08, -8.7D-17, -7.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.500527 3 H s 17 -1.500527 2 H s + 17 -1.500527 2 H s 19 1.500527 3 H s 7 -0.753028 1 O px 3 -0.335961 1 O px Vector 8 Occ=0.000000D+00 E= 9.523009D-01 - MO Center= -2.2D-08, -2.3D-16, -2.6D-01, r^2= 1.5D+00 + MO Center= -2.2D-08, 6.9D-17, -2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.825592 2 H s 18 -0.825592 3 H s @@ -183159,57 +184039,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.461836 1 O px 12 0.303650 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.116917D+00 - MO Center= -5.3D-09, -2.3D-13, 5.4D-01, r^2= 1.4D+00 + MO Center= -5.3D-09, -2.0D-13, 5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.164456 1 O s 2 -1.119862 1 O s 9 0.591691 1 O pz 5 -0.501534 1 O pz 13 -0.417627 1 O dyy 17 -0.373029 2 H s 19 -0.373029 3 H s 10 -0.368557 1 O dxx - 15 -0.367942 1 O dzz 18 0.260800 3 H s + 15 -0.367942 1 O dzz 16 0.260800 2 H s Vector 10 Occ=0.000000D+00 E= 1.161096D+00 - MO Center= 3.8D-10, 1.8D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 3.8D-10, 1.0D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037697 1 O py 4 -0.960487 1 O py Vector 11 Occ=0.000000D+00 E= 1.188730D+00 - MO Center= 8.1D-09, -1.3D-14, -4.2D-01, r^2= 1.0D+00 + MO Center= 8.1D-09, 3.1D-14, -4.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.753573 1 O pz 18 0.694961 3 H s - 16 0.694961 2 H s 6 0.637584 1 O s + 5 0.753573 1 O pz 16 0.694961 2 H s + 18 0.694961 3 H s 6 0.637584 1 O s 17 -0.584338 2 H s 19 -0.584338 3 H s 2 -0.397965 1 O s 9 -0.339512 1 O pz 13 -0.231347 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.356285D+00 - MO Center= 1.2D-08, -1.3D-15, 4.9D-02, r^2= 1.4D+00 + MO Center= 1.2D-08, -8.1D-16, 4.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.414620 1 O px 3 -1.016319 1 O px - 19 -0.963141 3 H s 17 0.963141 2 H s + 17 0.963141 2 H s 19 -0.963141 3 H s Vector 13 Occ=0.000000D+00 E= 1.496117D+00 - MO Center= -4.2D-10, 3.4D-14, -1.6D-01, r^2= 1.3D+00 + MO Center= -4.2D-10, 2.1D-14, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.040485 1 O s 9 -1.450783 1 O pz 2 -1.137547 1 O s 15 -0.590706 1 O dzz - 19 -0.571376 3 H s 17 -0.571376 2 H s + 17 -0.571376 2 H s 19 -0.571376 3 H s 16 -0.559340 2 H s 18 -0.559340 3 H s 5 0.474081 1 O pz 10 -0.421714 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.004377D+00 - MO Center= 3.2D-10, 1.2D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.2D-10, -9.0D-16, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.987039 1 O dxx 15 -0.676117 1 O dzz 13 -0.265580 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.038420D+00 - MO Center= -1.5D-10, -8.6D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.5D-10, -1.0D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730346 1 O dyz @@ -183217,13 +184097,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.694074792387 0.000000000000 -0.000000028459 - 0.000000000000 6.333489091887 0.000000000000 - -0.000000028459 0.000000000000 2.639414299499 + 3.694074792852 0.000000000000 -0.000000028459 + 0.000000000000 6.333489093357 0.000000000000 + -0.000000028459 0.000000000000 2.639414300505 Mulliken analysis of the total density -------------------------------------- @@ -183239,17 +184119,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.047378 0.000000 -0.310902 2 2 0 0 -4.023207 0.000000 2.618921 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.401413 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.800545 0.000000 3.311506 NWChem Property Module @@ -183262,18 +184142,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0473777936 A.U. DMX -0.0000000014 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0473777936 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0473777936 A.U. Dipole moment 2.6621889297 Debye(s) DMX -0.0000000036 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.6621889297 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.6621889297 DEBYE(S) @@ -183294,8 +184174,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -183309,7 +184189,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 103.6s + Forming initial guess at 201.2s Loading old vectors from job with title : @@ -183317,7 +184197,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 103.6s + Starting SCF solution at 201.2s @@ -183332,62 +184212,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9939970630 1.02D-01 5.71D-02 97.1 - 2 -75.9948753980 6.50D-03 3.74D-03 97.1 - 3 -75.9948815233 1.92D-05 1.04D-05 97.2 - 4 -75.9948815233 5.30D-08 3.44D-08 97.2 + 1 -75.9939970630 1.02D-01 5.71D-02 197.7 + 2 -75.9948753981 6.50D-03 3.74D-03 197.7 + 3 -75.9948815233 1.92D-05 1.04D-05 197.8 + 4 -75.9948815233 5.30D-08 3.44D-08 197.9 Final RHF results ------------------ - Total SCF energy = -75.994881523307 - One-electron energy = -123.074785763147 - Two-electron energy = 37.821507734941 - Nuclear repulsion energy = 9.258396504898 + Total SCF energy = -75.994881523313 + One-electron energy = -123.074785761483 + Two-electron energy = 37.821507734219 + Nuclear repulsion energy = 9.258396503950 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5705 - 2 -1.3626 - 3 -0.6609 - 4 -0.6162 - 5 -0.5057 - 6 0.2022 - 7 0.3021 - 8 0.9603 - 9 1.1228 - 10 1.1625 - 11 1.2153 - 12 1.3653 - 13 1.5017 - 14 1.9896 - 15 2.0425 + 1 -20.5705 + 2 -1.3626 + 3 -0.6609 + 4 -0.6162 + 5 -0.5057 + 6 0.2022 + 7 0.3021 + 8 0.9603 + 9 1.1228 + 10 1.1625 + 11 1.2153 + 12 1.3653 + 13 1.5017 + 14 1.9896 + 15 2.0425 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.362602D+00 - MO Center= 2.2D-09, 1.6D-15, -9.1D-02, r^2= 4.9D-01 + MO Center= 2.2D-09, 2.2D-15, -9.1D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469524 1 O s 6 0.427270 1 O s 1 -0.206438 1 O s Vector 3 Occ=2.000000D+00 E=-6.608869D-01 - MO Center= -1.3D-09, 1.3D-14, -1.1D-01, r^2= 7.6D-01 + MO Center= -1.3D-09, 3.2D-15, -1.1D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.522504 1 O px 7 0.326226 1 O px - 18 0.219085 3 H s 16 -0.219085 2 H s + 16 -0.219085 2 H s 18 0.219085 3 H s Vector 4 Occ=2.000000D+00 E=-6.161857D-01 - MO Center= -2.7D-09, -1.3D-15, 1.7D-01, r^2= 7.1D-01 + MO Center= -2.7D-09, -1.2D-14, 1.7D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.526693 1 O pz 6 0.373013 1 O s @@ -183395,13 +184275,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.160801 2 H s 18 -0.160801 3 H s Vector 5 Occ=2.000000D+00 E=-5.056648D-01 - MO Center= 4.7D-10, 6.5D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 4.7D-10, 6.0D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642056 1 O py 8 0.508595 1 O py Vector 6 Occ=0.000000D+00 E= 2.021905D-01 - MO Center= -1.3D-08, -2.0D-14, -8.3D-01, r^2= 2.3D+00 + MO Center= -1.3D-08, -5.4D-15, -8.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.342198 1 O s 17 -1.000289 2 H s @@ -183409,14 +184289,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.245252 1 O pz Vector 7 Occ=0.000000D+00 E= 3.020769D-01 - MO Center= 1.4D-08, -8.1D-17, -7.0D-01, r^2= 2.5D+00 + MO Center= 1.4D-08, -1.0D-16, -7.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.487632 3 H s 17 -1.487632 2 H s + 17 -1.487632 2 H s 19 1.487632 3 H s 7 -0.777780 1 O px 3 -0.333866 1 O px Vector 8 Occ=0.000000D+00 E= 9.603475D-01 - MO Center= -1.8D-08, -2.4D-16, -1.9D-01, r^2= 1.5D+00 + MO Center= -1.8D-08, 6.9D-17, -1.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.823570 2 H s 18 -0.823570 3 H s @@ -183424,56 +184304,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.537039 1 O px 12 0.300766 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.122753D+00 - MO Center= -4.1D-09, -2.4D-13, 5.7D-01, r^2= 1.3D+00 + MO Center= -4.1D-09, -2.2D-13, 5.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.039185 1 O s 2 -1.056790 1 O s 9 0.658629 1 O pz 5 -0.572146 1 O pz 13 -0.392993 1 O dyy 15 -0.363188 1 O dzz 10 -0.345874 1 O dxx 17 -0.332118 2 H s - 19 -0.332118 3 H s 18 0.233486 3 H s + 19 -0.332118 3 H s 16 0.233486 2 H s Vector 10 Occ=0.000000D+00 E= 1.162484D+00 - MO Center= 3.2D-10, 1.9D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 3.2D-10, 1.6D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037241 1 O py 4 -0.961117 1 O py Vector 11 Occ=0.000000D+00 E= 1.215300D+00 - MO Center= 2.7D-09, -1.8D-14, -4.5D-01, r^2= 1.1D+00 + MO Center= 2.7D-09, -6.0D-15, -4.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.865047 1 O s 5 0.721846 1 O pz - 18 0.707551 3 H s 16 0.707551 2 H s + 16 0.707551 2 H s 18 0.707551 3 H s 17 -0.621541 2 H s 19 -0.621541 3 H s 2 -0.517395 1 O s 9 -0.330956 1 O pz 13 -0.279492 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.365305D+00 - MO Center= 1.4D-08, -1.3D-15, 3.8D-02, r^2= 1.4D+00 + MO Center= 1.4D-08, -7.6D-16, 3.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.437596 1 O px 3 -1.023121 1 O px - 19 -0.966568 3 H s 17 0.966568 2 H s + 17 0.966568 2 H s 19 -0.966568 3 H s Vector 13 Occ=0.000000D+00 E= 1.501662D+00 - MO Center= -7.1D-10, 3.3D-14, -2.1D-01, r^2= 1.3D+00 + MO Center= -7.1D-10, 2.0D-14, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.181390 1 O s 9 -1.408913 1 O pz - 2 -1.179187 1 O s 19 -0.603739 3 H s - 17 -0.603739 2 H s 18 -0.574891 3 H s - 16 -0.574891 2 H s 15 -0.544714 1 O dzz + 2 -1.179187 1 O s 17 -0.603739 2 H s + 19 -0.603739 3 H s 16 -0.574891 2 H s + 18 -0.574891 3 H s 15 -0.544714 1 O dzz 10 -0.504172 1 O dxx 5 0.436092 1 O pz Vector 14 Occ=0.000000D+00 E= 1.989648D+00 - MO Center= 2.8D-10, 7.5D-16, 1.5D-01, r^2= 6.1D-01 + MO Center= 2.8D-10, -1.1D-16, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.926048 1 O dxx 15 -0.793496 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.042465D+00 - MO Center= -8.2D-10, -8.8D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -8.2D-10, -1.7D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730420 1 O dyz @@ -183481,13 +184361,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.280013171625 0.000000000000 -0.000000024093 - 0.000000000000 6.186764671963 0.000000000000 - -0.000000024093 0.000000000000 2.906751500338 + 3.280013172089 0.000000000000 -0.000000024093 + 0.000000000000 6.186764673234 0.000000000000 + -0.000000024093 0.000000000000 2.906751501145 Mulliken analysis of the total density -------------------------------------- @@ -183503,17 +184383,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.009218 0.000000 -0.237879 2 2 0 0 -3.813549 0.000000 2.884183 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.378354 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.952625 0.000000 2.937401 NWChem Property Module @@ -183526,21 +184406,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0092184344 A.U. DMX -0.0000000014 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0092184344 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0092184344 A.U. - Dipole moment 2.5651967801 Debye(s) + Dipole moment 2.5651967802 Debye(s) DMX -0.0000000036 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.5651967801 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.5651967802 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.5651967801 DEBYE(S) + Total dipole 2.5651967802 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -183558,8 +184438,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -183573,7 +184453,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 103.7s + Forming initial guess at 201.5s Loading old vectors from job with title : @@ -183581,7 +184461,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 103.7s + Starting SCF solution at 201.5s @@ -183596,62 +184476,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0017773420 9.40D-02 5.12D-02 97.2 - 2 -76.0024964858 5.57D-03 3.11D-03 97.3 - 3 -76.0025006784 2.38D-05 1.02D-05 97.3 - 4 -76.0025006785 7.76D-08 5.01D-08 97.4 + 1 -76.0017773420 9.40D-02 5.12D-02 198.0 + 2 -76.0024964858 5.57D-03 3.11D-03 198.0 + 3 -76.0025006784 2.38D-05 1.02D-05 198.1 + 4 -76.0025006785 7.76D-08 5.01D-08 198.2 Final RHF results ------------------ - Total SCF energy = -76.002500678474 - One-electron energy = -123.263500472516 - Two-electron energy = 37.913344908356 - Nuclear repulsion energy = 9.347654885687 + Total SCF energy = -76.002500678477 + One-electron energy = -123.263500471099 + Two-electron energy = 37.913344907739 + Nuclear repulsion energy = 9.347654884884 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5656 - 2 -1.3624 - 3 -0.6811 - 4 -0.6051 - 5 -0.5043 - 6 0.2078 - 7 0.3061 - 8 0.9750 - 9 1.1278 - 10 1.1639 - 11 1.2294 - 12 1.3738 - 13 1.4915 - 14 1.9848 - 15 2.0440 + 1 -20.5656 + 2 -1.3624 + 3 -0.6811 + 4 -0.6051 + 5 -0.5043 + 6 0.2078 + 7 0.3061 + 8 0.9750 + 9 1.1278 + 10 1.1639 + 11 1.2294 + 12 1.3738 + 13 1.4915 + 14 1.9848 + 15 2.0440 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.362354D+00 - MO Center= 2.1D-09, 1.4D-15, -8.4D-02, r^2= 4.9D-01 + MO Center= 2.1D-09, 1.9D-15, -8.4D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471424 1 O s 6 0.425468 1 O s 1 -0.207154 1 O s Vector 3 Occ=2.000000D+00 E=-6.810771D-01 - MO Center= -2.0D-09, 1.3D-14, -1.1D-01, r^2= 7.5D-01 + MO Center= -2.0D-09, 3.2D-15, -1.1D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.518835 1 O px 7 0.317671 1 O px - 18 0.224451 3 H s 16 -0.224451 2 H s + 16 -0.224451 2 H s 18 0.224451 3 H s Vector 4 Occ=2.000000D+00 E=-6.050605D-01 - MO Center= -1.6D-09, -1.5D-15, 1.8D-01, r^2= 6.9D-01 + MO Center= -1.6D-09, -1.2D-14, 1.8D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537389 1 O pz 9 0.372684 1 O pz @@ -183659,13 +184539,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.153785 2 H s 18 -0.153785 3 H s Vector 5 Occ=2.000000D+00 E=-5.043162D-01 - MO Center= 4.0D-10, 6.5D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= 4.0D-10, 6.1D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641153 1 O py 8 0.509609 1 O py Vector 6 Occ=0.000000D+00 E= 2.078172D-01 - MO Center= -1.2D-08, -2.0D-14, -7.8D-01, r^2= 2.4D+00 + MO Center= -1.2D-08, -5.9D-15, -7.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.391886 1 O s 17 -1.025421 2 H s @@ -183673,14 +184553,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.231987 1 O pz Vector 7 Occ=0.000000D+00 E= 3.061385D-01 - MO Center= 1.3D-08, -6.4D-17, -6.8D-01, r^2= 2.5D+00 + MO Center= 1.3D-08, -1.1D-16, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.476780 3 H s 17 -1.476780 2 H s + 17 -1.476780 2 H s 19 1.476780 3 H s 7 -0.800272 1 O px 3 -0.330553 1 O px Vector 8 Occ=0.000000D+00 E= 9.750104D-01 - MO Center= -1.6D-08, -2.9D-16, -1.3D-01, r^2= 1.5D+00 + MO Center= -1.6D-08, 5.5D-17, -1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.824591 2 H s 18 -0.824591 3 H s @@ -183688,56 +184568,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.540058 3 H s 12 0.303116 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.127795D+00 - MO Center= -3.5D-09, -2.4D-13, 5.7D-01, r^2= 1.2D+00 + MO Center= -3.5D-09, -2.2D-13, 5.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.920311 1 O s 2 -1.002113 1 O s 9 0.714809 1 O pz 5 -0.611813 1 O pz 13 -0.375132 1 O dyy 15 -0.352995 1 O dzz 10 -0.321842 1 O dxx 17 -0.313792 2 H s - 19 -0.313792 3 H s 18 0.238181 3 H s + 19 -0.313792 3 H s 16 0.238181 2 H s Vector 10 Occ=0.000000D+00 E= 1.163937D+00 - MO Center= 2.7D-10, 1.8D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.7D-10, 1.6D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036809 1 O py 4 -0.961714 1 O py Vector 11 Occ=0.000000D+00 E= 1.229443D+00 - MO Center= 2.2D-10, -1.8D-14, -4.3D-01, r^2= 1.1D+00 + MO Center= 2.2D-10, -1.1D-14, -4.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.862885 1 O s 18 0.731109 3 H s - 16 0.731109 2 H s 5 0.690489 1 O pz + 6 0.862885 1 O s 16 0.731109 2 H s + 18 0.731109 3 H s 5 0.690489 1 O pz 17 -0.620683 2 H s 19 -0.620683 3 H s - 2 -0.533985 1 O s 13 -0.292959 1 O dyy - 9 -0.291920 1 O pz + 2 -0.533985 1 O s 9 -0.291920 1 O pz + 13 -0.292959 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.373813D+00 - MO Center= 1.4D-08, -1.2D-15, 2.9D-02, r^2= 1.4D+00 + MO Center= 1.4D-08, -8.1D-16, 2.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.461951 1 O px 3 -1.029704 1 O px - 19 -0.969599 3 H s 17 0.969599 2 H s + 17 0.969599 2 H s 19 -0.969599 3 H s Vector 13 Occ=0.000000D+00 E= 1.491542D+00 - MO Center= -6.6D-10, 3.5D-14, -2.8D-01, r^2= 1.3D+00 + MO Center= -6.6D-10, 2.2D-14, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.343495 1 O s 9 -1.356282 1 O pz - 2 -1.243336 1 O s 19 -0.654758 3 H s - 17 -0.654758 2 H s 10 -0.582891 1 O dxx - 18 -0.550653 3 H s 16 -0.550653 2 H s + 2 -1.243336 1 O s 17 -0.654758 2 H s + 19 -0.654758 3 H s 10 -0.582891 1 O dxx + 16 -0.550653 2 H s 18 -0.550653 3 H s 15 -0.483603 1 O dzz 5 0.425151 1 O pz Vector 14 Occ=0.000000D+00 E= 1.984778D+00 - MO Center= 2.2D-10, -1.2D-17, 1.6D-01, r^2= 6.1D-01 + MO Center= 2.2D-10, -3.0D-16, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.893395 1 O dzz 10 -0.833743 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.043998D+00 - MO Center= -2.4D-09, -1.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -2.4D-09, -2.2D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -183745,13 +184625,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.890556686308 0.000000000000 -0.000000019862 - 0.000000000000 6.077539113271 0.000000000000 - -0.000000019862 0.000000000000 3.186982426963 + 2.890556686769 0.000000000000 -0.000000019863 + 0.000000000000 6.077539114317 0.000000000000 + -0.000000019863 0.000000000000 3.186982427548 Mulliken analysis of the total density -------------------------------------- @@ -183767,17 +184647,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.968548 0.000000 -0.164855 2 2 0 0 -3.602900 0.000000 3.162238 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.358673 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.101892 0.000000 2.586356 NWChem Property Module @@ -183790,21 +184670,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9685475286 A.U. + Dipole moment 0.9685475287 A.U. DMX -0.0000000014 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9685475286 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9685475287 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9685475286 A.U. + Total dipole 0.9685475287 A.U. - Dipole moment 2.4618208677 Debye(s) + Dipole moment 2.4618208678 Debye(s) DMX -0.0000000036 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4618208677 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.4618208678 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4618208677 DEBYE(S) + Total dipole 2.4618208678 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -183822,8 +184702,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -183837,7 +184717,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 103.9s + Forming initial guess at 201.8s Loading old vectors from job with title : @@ -183845,7 +184725,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 103.9s + Starting SCF solution at 201.8s @@ -183860,75 +184740,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0068157893 8.81D-02 4.58D-02 97.4 - 2 -76.0074156277 5.15D-03 2.70D-03 97.4 - 3 -76.0074189166 2.12D-05 9.21D-06 97.4 - 4 -76.0074189167 6.99D-08 4.55D-08 97.5 + 1 -76.0068157893 8.81D-02 4.58D-02 198.2 + 2 -76.0074156277 5.15D-03 2.70D-03 198.3 + 3 -76.0074189166 2.12D-05 9.21D-06 198.4 + 4 -76.0074189167 6.99D-08 4.55D-08 198.5 Final RHF results ------------------ - Total SCF energy = -76.007418916668 - One-electron energy = -123.407062863324 - Two-electron energy = 37.986198376268 - Nuclear repulsion energy = 9.413445570387 + Total SCF energy = -76.007418916671 + One-electron energy = -123.407062862214 + Two-electron energy = 37.986198375781 + Nuclear repulsion energy = 9.413445569761 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5609 - 2 -1.3607 - 3 -0.6999 - 4 -0.5931 - 5 -0.5027 - 6 0.2123 - 7 0.3090 - 8 0.9962 - 9 1.1323 - 10 1.1655 - 11 1.2291 - 12 1.3816 - 13 1.4691 - 14 1.9915 - 15 2.0365 + 1 -20.5609 + 2 -1.3607 + 3 -0.6999 + 4 -0.5931 + 5 -0.5027 + 6 0.2123 + 7 0.3090 + 8 0.9962 + 9 1.1323 + 10 1.1655 + 11 1.2291 + 12 1.3816 + 13 1.4691 + 14 1.9915 + 15 2.0365 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.360713D+00 - MO Center= 1.9D-09, 1.1D-15, -7.7D-02, r^2= 4.9D-01 + MO Center= 1.9D-09, 1.7D-15, -7.7D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473171 1 O s 6 0.425035 1 O s 1 -0.207922 1 O s Vector 3 Occ=2.000000D+00 E=-6.999031D-01 - MO Center= -2.0D-09, 1.3D-14, -1.1D-01, r^2= 7.5D-01 + MO Center= -2.0D-09, 3.2D-15, -1.1D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.515846 1 O px 7 0.310000 1 O px - 18 0.228957 3 H s 16 -0.228957 2 H s + 16 -0.228957 2 H s 18 0.228957 3 H s Vector 4 Occ=2.000000D+00 E=-5.931384D-01 - MO Center= -1.0D-09, -1.6D-15, 1.8D-01, r^2= 6.8D-01 + MO Center= -1.0D-09, -1.3D-14, 1.8D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.547008 1 O pz 9 0.385443 1 O pz 6 0.348880 1 O s 2 0.179131 1 O s Vector 5 Occ=2.000000D+00 E=-5.026637D-01 - MO Center= 3.4D-10, 6.6D-14, 9.9D-02, r^2= 6.0D-01 + MO Center= 3.4D-10, 6.2D-14, 9.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640273 1 O py 8 0.510611 1 O py Vector 6 Occ=0.000000D+00 E= 2.122975D-01 - MO Center= -9.9D-09, -2.1D-14, -7.3D-01, r^2= 2.4D+00 + MO Center= -9.9D-09, -6.3D-15, -7.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.433616 1 O s 17 -1.046130 2 H s @@ -183936,14 +184816,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.220207 1 O pz Vector 7 Occ=0.000000D+00 E= 3.090419D-01 - MO Center= 1.1D-08, -1.0D-16, -6.6D-01, r^2= 2.6D+00 + MO Center= 1.1D-08, -1.1D-16, -6.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.466681 3 H s 17 -1.466681 2 H s + 17 -1.466681 2 H s 19 1.466681 3 H s 7 -0.820834 1 O px 3 -0.326500 1 O px Vector 8 Occ=0.000000D+00 E= 9.961697D-01 - MO Center= -1.4D-08, -3.3D-16, -6.4D-02, r^2= 1.4D+00 + MO Center= -1.4D-08, 2.8D-17, -6.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.828179 2 H s 18 -0.828179 3 H s @@ -183951,57 +184831,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.460638 3 H s 12 0.312103 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.132269D+00 - MO Center= -3.3D-09, -2.2D-13, 5.5D-01, r^2= 1.2D+00 + MO Center= -3.3D-09, -2.0D-13, 5.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.800177 1 O s 2 -0.952447 1 O s 9 0.765269 1 O pz 5 -0.631576 1 O pz 13 -0.362246 1 O dyy 15 -0.340904 1 O dzz 17 -0.310973 2 H s 19 -0.310973 3 H s - 10 -0.292977 1 O dxx 18 0.267876 3 H s + 10 -0.292977 1 O dxx 16 0.267876 2 H s Vector 10 Occ=0.000000D+00 E= 1.165461D+00 - MO Center= 2.1D-10, 1.6D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= 2.1D-10, 1.4D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036383 1 O py 4 -0.962296 1 O py Vector 11 Occ=0.000000D+00 E= 1.229058D+00 - MO Center= 8.6D-10, -1.8D-14, -3.9D-01, r^2= 1.1D+00 + MO Center= 8.6D-10, -7.8D-15, -3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.766119 3 H s 16 0.766119 2 H s + 16 0.766119 2 H s 18 0.766119 3 H s 5 0.655803 1 O pz 6 0.623203 1 O s 17 -0.576378 2 H s 19 -0.576378 3 H s 2 -0.447599 1 O s 13 -0.271555 1 O dyy 9 -0.219942 1 O pz Vector 12 Occ=0.000000D+00 E= 1.381639D+00 - MO Center= 1.2D-08, -1.1D-15, 2.3D-02, r^2= 1.4D+00 + MO Center= 1.2D-08, -6.9D-16, 2.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.488359 1 O px 3 -1.035970 1 O px - 19 -0.971675 3 H s 17 0.971675 2 H s + 17 0.971675 2 H s 19 -0.971675 3 H s Vector 13 Occ=0.000000D+00 E= 1.469126D+00 - MO Center= -8.8D-11, 4.0D-14, -3.4D-01, r^2= 1.3D+00 + MO Center= -8.7D-11, 2.6D-14, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.521381 1 O s 2 -1.332404 1 O s - 9 -1.289675 1 O pz 19 -0.727201 3 H s - 17 -0.727201 2 H s 10 -0.634769 1 O dxx + 9 -1.289675 1 O pz 17 -0.727201 2 H s + 19 -0.727201 3 H s 10 -0.634769 1 O dxx 16 -0.475536 2 H s 18 -0.475536 3 H s 5 0.441746 1 O pz 15 -0.433437 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.991461D+00 - MO Center= 1.5D-10, -9.6D-16, 1.7D-01, r^2= 6.2D-01 + MO Center= 1.5D-10, -4.5D-16, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.962878 1 O dzz 10 -0.724934 1 O dxx 13 -0.193094 1 O dyy 6 -0.176554 1 O s Vector 15 Occ=0.000000D+00 E= 2.036513D+00 - MO Center= -2.7D-10, -1.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.7D-10, -2.3D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -184009,13 +184889,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.525705336436 0.000000000000 -0.000000015768 - 0.000000000000 6.005812415812 0.000000000000 - -0.000000015768 0.000000000000 3.480107079376 + 2.525705336890 0.000000000000 -0.000000015769 + 0.000000000000 6.005812416605 0.000000000000 + -0.000000015769 0.000000000000 3.480107079715 Mulliken analysis of the total density -------------------------------------- @@ -184031,17 +184911,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.925909 0.000000 -0.091831 2 2 0 0 -3.392559 0.000000 3.453087 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.343319 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.247674 0.000000 2.258370 NWChem Property Module @@ -184054,21 +184934,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9259091842 A.U. DMX -0.0000000014 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9259091842 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9259091842 A.U. - Dipole moment 2.3534441872 Debye(s) + Dipole moment 2.3534441873 Debye(s) DMX -0.0000000035 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3534441872 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3534441873 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3534441872 DEBYE(S) + Total dipole 2.3534441873 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -184086,8 +184966,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -184101,7 +184981,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 104.0s + Forming initial guess at 202.1s Loading old vectors from job with title : @@ -184109,7 +184989,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 104.0s + Starting SCF solution at 202.1s @@ -184124,75 +185004,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0092569014 8.44D-02 4.14D-02 97.5 - 2 -76.0097747692 4.97D-03 2.45D-03 97.5 - 3 -76.0097776343 1.87D-05 7.58D-06 97.6 - 4 -76.0097776343 5.66D-08 3.64D-08 97.6 + 1 -76.0092569014 8.44D-02 4.14D-02 198.5 + 2 -76.0097747692 4.97D-03 2.45D-03 198.6 + 3 -76.0097776343 1.87D-05 7.58D-06 198.7 + 4 -76.0097776343 5.66D-08 3.64D-08 198.8 Final RHF results ------------------ - Total SCF energy = -76.009777634343 - One-electron energy = -123.501947412865 - Two-electron energy = 38.038851730941 - Nuclear repulsion energy = 9.453318047581 + Total SCF energy = -76.009777634345 + One-electron energy = -123.501947412113 + Two-electron energy = 38.038851730605 + Nuclear repulsion energy = 9.453318047163 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5565 - 2 -1.3577 - 3 -0.7167 - 4 -0.5805 - 5 -0.5007 - 6 0.2155 - 7 0.3108 - 8 1.0236 - 9 1.1355 - 10 1.1671 - 11 1.2126 - 12 1.3887 - 13 1.4438 - 14 2.0068 - 15 2.0295 + 1 -20.5565 + 2 -1.3577 + 3 -0.7167 + 4 -0.5805 + 5 -0.5007 + 6 0.2155 + 7 0.3108 + 8 1.0236 + 9 1.1355 + 10 1.1671 + 11 1.2126 + 12 1.3887 + 13 1.4438 + 14 2.0068 + 15 2.0295 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.357666D+00 - MO Center= 1.5D-09, 7.8D-16, -6.9D-02, r^2= 5.0D-01 + MO Center= 1.5D-09, 1.3D-15, -6.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474676 1 O s 6 0.426084 1 O s 1 -0.208711 1 O s Vector 3 Occ=2.000000D+00 E=-7.167382D-01 - MO Center= -1.7D-09, 1.3D-14, -1.0D-01, r^2= 7.5D-01 + MO Center= -1.7D-09, 3.1D-15, -1.0D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.513294 1 O px 7 0.303236 1 O px - 18 0.232749 3 H s 16 -0.232749 2 H s + 16 -0.232749 2 H s 18 0.232749 3 H s Vector 4 Occ=2.000000D+00 E=-5.805223D-01 - MO Center= -6.8D-10, -1.4D-15, 1.9D-01, r^2= 6.7D-01 + MO Center= -6.8D-10, -1.3D-14, 1.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.555754 1 O pz 9 0.398087 1 O pz 6 0.335753 1 O s 2 0.169581 1 O s Vector 5 Occ=2.000000D+00 E=-5.006758D-01 - MO Center= 2.6D-10, 6.6D-14, 9.5D-02, r^2= 6.0D-01 + MO Center= 2.6D-10, 6.3D-14, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639392 1 O py 8 0.511626 1 O py Vector 6 Occ=0.000000D+00 E= 2.155347D-01 - MO Center= -8.2D-09, -2.1D-14, -6.8D-01, r^2= 2.5D+00 + MO Center= -8.2D-09, -6.6D-15, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.466571 1 O s 17 -1.061890 2 H s @@ -184200,14 +185080,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.209681 1 O pz Vector 7 Occ=0.000000D+00 E= 3.108215D-01 - MO Center= 8.9D-09, -5.2D-17, -6.3D-01, r^2= 2.7D+00 + MO Center= 8.9D-09, -1.2D-16, -6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.456483 3 H s 17 -1.456483 2 H s + 17 -1.456483 2 H s 19 1.456483 3 H s 7 -0.839789 1 O px 3 -0.322135 1 O px Vector 8 Occ=0.000000D+00 E= 1.023645D+00 - MO Center= -1.2D-08, -4.1D-16, -1.1D-02, r^2= 1.4D+00 + MO Center= -1.2D-08, 1.8D-18, -1.1D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.833989 2 H s 18 -0.833989 3 H s @@ -184215,57 +185095,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.389815 3 H s 12 0.328862 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.135544D+00 - MO Center= -3.4D-09, -1.8D-13, 4.7D-01, r^2= 1.3D+00 + MO Center= -3.4D-09, -1.6D-13, 4.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.656919 1 O s 2 -0.903215 1 O s 9 0.810312 1 O pz 5 -0.620221 1 O pz - 13 -0.355326 1 O dyy 18 0.341916 3 H s - 16 0.341916 2 H s 17 -0.329875 2 H s + 13 -0.355326 1 O dyy 16 0.341916 2 H s + 18 0.341916 3 H s 17 -0.329875 2 H s 19 -0.329875 3 H s 15 -0.327176 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.167074D+00 - MO Center= 1.6D-10, 1.1D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.6D-10, 6.8D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035950 1 O py 4 -0.962879 1 O py Vector 11 Occ=0.000000D+00 E= 1.212597D+00 - MO Center= 4.0D-09, -8.3D-15, -3.0D-01, r^2= 1.1D+00 + MO Center= 4.0D-09, 1.9D-14, -3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.785074 3 H s 16 0.785074 2 H s + 16 0.785074 2 H s 18 0.785074 3 H s 5 0.638069 1 O pz 17 -0.481306 2 H s 19 -0.481306 3 H s 2 -0.245498 1 O s 13 -0.204355 1 O dyy 10 0.168566 1 O dxx 9 -0.164252 1 O pz Vector 12 Occ=0.000000D+00 E= 1.388659D+00 - MO Center= 6.6D-09, -1.5D-15, 2.2D-02, r^2= 1.4D+00 + MO Center= 6.6D-09, -8.2D-16, 2.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.518030 1 O px 3 -1.041766 1 O px - 19 -0.972292 3 H s 17 0.972292 2 H s + 17 0.972292 2 H s 19 -0.972292 3 H s Vector 13 Occ=0.000000D+00 E= 1.443786D+00 - MO Center= 1.8D-09, 4.4D-14, -3.8D-01, r^2= 1.4D+00 + MO Center= 1.8D-09, 3.0D-14, -3.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.676775 1 O s 2 -1.428982 1 O s - 9 -1.204050 1 O pz 19 -0.809385 3 H s - 17 -0.809385 2 H s 10 -0.649280 1 O dxx + 9 -1.204050 1 O pz 17 -0.809385 2 H s + 19 -0.809385 3 H s 10 -0.649280 1 O dxx 5 0.473121 1 O pz 15 -0.410122 1 O dzz 16 -0.356892 2 H s 18 -0.356892 3 H s Vector 14 Occ=0.000000D+00 E= 2.006762D+00 - MO Center= 1.0D-10, -2.0D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 1.0D-10, -9.9D-16, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001519 1 O dzz 10 -0.615109 1 O dxx 13 -0.326503 1 O dyy 6 -0.233734 1 O s Vector 15 Occ=0.000000D+00 E= 2.029483D+00 - MO Center= -4.9D-11, -1.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -4.9D-11, -2.1D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -184277,9 +185157,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.185459122009 0.000000000000 -0.000000011811 - 0.000000000000 5.971584579585 0.000000000000 - -0.000000011811 0.000000000000 3.786125457576 + 2.185459122453 0.000000000000 -0.000000011811 + 0.000000000000 5.971584580100 0.000000000000 + -0.000000011811 0.000000000000 3.786125457646 Mulliken analysis of the total density -------------------------------------- @@ -184295,17 +185175,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.881504 0.000000 -0.018807 2 2 0 0 -3.182859 0.000000 3.756729 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.332977 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.389591 0.000000 1.953443 NWChem Property Module @@ -184322,17 +185202,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8815044790 A.U. DMX -0.0000000012 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8815044790 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8815044790 A.U. - Dipole moment 2.2405778315 Debye(s) + Dipole moment 2.2405778316 Debye(s) DMX -0.0000000031 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2405778315 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2405778316 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2405778315 DEBYE(S) + Total dipole 2.2405778316 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -184350,8 +185230,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -184365,7 +185245,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 104.2s + Forming initial guess at 202.4s Loading old vectors from job with title : @@ -184373,7 +185253,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 104.2s + Starting SCF solution at 202.4s @@ -184388,75 +185268,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0093087624 8.31D-02 3.70D-02 97.7 - 2 -76.0097797438 4.45D-03 2.22D-03 97.7 - 3 -76.0097820136 1.56D-05 5.77D-06 97.7 - 4 -76.0097820136 4.97D-08 3.31D-08 97.8 + 1 -76.0093087624 8.31D-02 3.70D-02 198.8 + 2 -76.0097797438 4.45D-03 2.22D-03 198.9 + 3 -76.0097820136 1.56D-05 5.77D-06 199.0 + 4 -76.0097820136 4.97D-08 3.31D-08 199.1 Final RHF results ------------------ Total SCF energy = -76.009782013572 - One-electron energy = -123.546002566394 - Two-electron energy = 38.070687944614 - Nuclear repulsion energy = 9.465532608208 + One-electron energy = -123.546002566078 + Two-electron energy = 38.070687944486 + Nuclear repulsion energy = 9.465532608021 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5524 - 2 -1.3532 - 3 -0.7310 - 4 -0.5674 - 5 -0.4983 - 6 0.2174 - 7 0.3116 - 8 1.0571 - 9 1.1339 - 10 1.1688 - 11 1.1847 - 12 1.3948 - 13 1.4231 - 14 2.0232 - 15 2.0261 + 1 -20.5524 + 2 -1.3532 + 3 -0.7310 + 4 -0.5674 + 5 -0.4983 + 6 0.2174 + 7 0.3116 + 8 1.0571 + 9 1.1339 + 10 1.1688 + 11 1.1847 + 12 1.3948 + 13 1.4231 + 14 2.0232 + 15 2.0261 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.353216D+00 - MO Center= 1.1D-09, 3.5D-16, -5.9D-02, r^2= 5.0D-01 + MO Center= 1.1D-09, 8.9D-16, -5.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475894 1 O s 6 0.428535 1 O s 1 -0.209488 1 O s Vector 3 Occ=2.000000D+00 E=-7.310182D-01 - MO Center= -1.3D-09, 1.2D-14, -9.4D-02, r^2= 7.5D-01 + MO Center= -1.3D-09, 3.1D-15, -9.4D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.510961 1 O px 7 0.297464 1 O px - 18 0.235907 3 H s 16 -0.235907 2 H s + 16 -0.235907 2 H s 18 0.235907 3 H s Vector 4 Occ=2.000000D+00 E=-5.673618D-01 - MO Center= -4.2D-10, -4.1D-16, 1.9D-01, r^2= 6.7D-01 + MO Center= -4.2D-10, -1.2D-14, 1.9D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.563793 1 O pz 9 0.410792 1 O pz 6 0.321597 1 O s 2 0.159480 1 O s Vector 5 Occ=2.000000D+00 E=-4.983137D-01 - MO Center= 1.9D-10, 6.5D-14, 9.1D-02, r^2= 6.0D-01 + MO Center= 1.9D-10, 6.2D-14, 9.1D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638483 1 O py 8 0.512680 1 O py Vector 6 Occ=0.000000D+00 E= 2.174143D-01 - MO Center= -6.1D-09, -2.1D-14, -6.2D-01, r^2= 2.6D+00 + MO Center= -6.1D-09, -6.9D-15, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.490226 1 O s 17 -1.072243 2 H s @@ -184464,14 +185344,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.200121 1 O pz Vector 7 Occ=0.000000D+00 E= 3.115828D-01 - MO Center= 6.7D-09, -9.4D-17, -6.0D-01, r^2= 2.8D+00 + MO Center= 6.7D-09, -1.3D-16, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.445641 3 H s 17 -1.445641 2 H s + 17 -1.445641 2 H s 19 1.445641 3 H s 7 -0.857368 1 O px 3 -0.317823 1 O px Vector 8 Occ=0.000000D+00 E= 1.057076D+00 - MO Center= -1.2D-08, -4.3D-16, 3.3D-02, r^2= 1.4D+00 + MO Center= -1.2D-08, -1.9D-17, 3.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.841930 2 H s 18 -0.841930 3 H s @@ -184479,55 +185359,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.331696 2 H s 19 0.331696 3 H s Vector 9 Occ=0.000000D+00 E= 1.133928D+00 - MO Center= -3.1D-09, -7.0D-14, 2.3D-01, r^2= 1.5D+00 + MO Center= -3.1D-09, -5.7D-14, 2.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.366932 1 O s 9 0.820611 1 O pz - 2 -0.816541 1 O s 18 0.538778 3 H s - 16 0.538778 2 H s 5 -0.500762 1 O pz + 6 1.366932 1 O s 2 -0.816541 1 O s + 9 0.820611 1 O pz 16 0.538778 2 H s + 18 0.538778 3 H s 5 -0.500762 1 O pz 17 -0.395354 2 H s 19 -0.395354 3 H s 13 -0.350957 1 O dyy 15 -0.300596 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.168806D+00 - MO Center= 1.1D-10, -1.5D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= 1.1D-10, -2.9D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035495 1 O py 4 -0.963482 1 O py Vector 11 Occ=0.000000D+00 E= 1.184692D+00 - MO Center= 7.8D-09, 1.4D-13, -5.0D-02, r^2= 1.1D+00 + MO Center= 7.8D-09, 2.7D-13, -5.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.713954 1 O pz 18 0.697743 3 H s - 16 0.697743 2 H s 6 -0.588133 1 O s + 5 0.713954 1 O pz 16 0.697743 2 H s + 18 0.697743 3 H s 6 -0.588133 1 O s 17 -0.315845 2 H s 19 -0.315845 3 H s 10 0.286380 1 O dxx 9 -0.278187 1 O pz Vector 12 Occ=0.000000D+00 E= 1.394847D+00 - MO Center= -1.3D-09, -1.4D-15, 2.6D-02, r^2= 1.4D+00 + MO Center= -1.3D-09, -7.6D-16, 2.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.553086 1 O px 3 -1.046777 1 O px 17 0.970876 2 H s 19 -0.970876 3 H s Vector 13 Occ=0.000000D+00 E= 1.423082D+00 - MO Center= 6.3D-09, 4.8D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= 6.3D-09, 3.4D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.765991 1 O s 2 -1.504607 1 O s - 9 -1.100937 1 O pz 19 -0.877237 3 H s - 17 -0.877237 2 H s 10 -0.634766 1 O dxx + 9 -1.100937 1 O pz 17 -0.877237 2 H s + 19 -0.877237 3 H s 10 -0.634766 1 O dxx 5 0.496246 1 O pz 15 -0.409090 1 O dzz 13 -0.338553 1 O dyy 16 -0.228555 2 H s Vector 14 Occ=0.000000D+00 E= 2.023183D+00 - MO Center= 7.5D-12, -1.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 7.5D-12, -2.2D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.026082D+00 - MO Center= 6.8D-11, -2.9D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= 6.8D-11, -1.5D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.015892 1 O dzz 10 -0.511517 1 O dxx @@ -184540,9 +185420,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.869818043027 0.000000000000 -0.000000007990 - 0.000000000000 5.974855604590 0.000000000000 - -0.000000007990 0.000000000000 4.105037561563 + 1.869818042939 0.000000000000 -0.000000007990 + 0.000000000000 5.974855604837 0.000000000000 + -0.000000007990 0.000000000000 4.105037561898 Mulliken analysis of the total density -------------------------------------- @@ -184558,17 +185438,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.835274 0.000000 0.054217 2 2 0 0 -2.973351 0.000000 4.073165 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.328118 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.527369 0.000000 1.671576 NWChem Property Module @@ -184585,14 +185465,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8352741840 A.U. DMX -0.0000000010 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8352741840 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8352741840 A.U. Dipole moment 2.1230712543 Debye(s) DMX -0.0000000025 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.1230712543 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.1230712543 DEBYE(S) @@ -184613,8 +185493,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -184628,7 +185508,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 104.3s + Forming initial guess at 202.7s Loading old vectors from job with title : @@ -184636,7 +185516,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 104.3s + Starting SCF solution at 202.7s @@ -184651,62 +185531,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0072070108 8.38D-02 3.36D-02 97.8 - 2 -76.0076633875 2.55D-03 1.52D-03 97.8 - 3 -76.0076643061 1.88D-06 1.11D-06 97.9 - 4 -76.0076643061 3.49D-08 1.50D-08 97.9 + 1 -76.0072070108 8.38D-02 3.36D-02 199.1 + 2 -76.0076633875 2.55D-03 1.52D-03 199.2 + 3 -76.0076643061 1.88D-06 1.11D-06 199.3 + 4 -76.0076643061 3.49D-08 1.50D-08 199.3 Final RHF results ------------------ - Total SCF energy = -76.007664306125 - One-electron energy = -123.538567135161 - Two-electron energy = 38.081728549214 - Nuclear repulsion energy = 9.449174279823 + Total SCF energy = -76.007664306124 + One-electron energy = -123.538567135200 + Two-electron energy = 38.081728549235 + Nuclear repulsion energy = 9.449174279842 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5485 - 2 -1.3474 - 3 -0.7423 - 4 -0.5538 - 5 -0.4955 - 6 0.2178 - 7 0.3115 - 8 1.0958 - 9 1.1120 - 10 1.1665 - 11 1.1707 - 12 1.4004 - 13 1.4080 - 14 2.0179 - 15 2.0458 + 1 -20.5485 + 2 -1.3474 + 3 -0.7423 + 4 -0.5538 + 5 -0.4955 + 6 0.2178 + 7 0.3115 + 8 1.0958 + 9 1.1120 + 10 1.1665 + 11 1.1707 + 12 1.4004 + 13 1.4080 + 14 2.0179 + 15 2.0458 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.347383D+00 - MO Center= 6.6D-10, 5.2D-16, -4.9D-02, r^2= 5.0D-01 + MO Center= 6.6D-10, 1.3D-15, -4.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476810 1 O s 6 0.432155 1 O s 1 -0.210221 1 O s Vector 3 Occ=2.000000D+00 E=-7.422700D-01 - MO Center= -7.3D-10, 1.2D-14, -8.6D-02, r^2= 7.5D-01 + MO Center= -7.3D-10, 3.1D-15, -8.6D-02, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.508652 1 O px 7 0.292839 1 O px - 18 0.238450 3 H s 16 -0.238450 2 H s + 16 -0.238450 2 H s 18 0.238450 3 H s Vector 4 Occ=2.000000D+00 E=-5.538423D-01 - MO Center= -2.1D-10, -2.2D-15, 1.8D-01, r^2= 6.6D-01 + MO Center= -2.1D-10, -1.6D-14, 1.8D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.571259 1 O pz 9 0.423640 1 O pz @@ -184719,7 +185599,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 4 0.637522 1 O py 8 0.513793 1 O py Vector 6 Occ=0.000000D+00 E= 2.177971D-01 - MO Center= -3.7D-09, -2.1D-14, -5.5D-01, r^2= 2.7D+00 + MO Center= -3.7D-09, -6.9D-15, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.504343 1 O s 17 -1.076833 2 H s @@ -184727,14 +185607,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.191177 1 O pz Vector 7 Occ=0.000000D+00 E= 3.114747D-01 - MO Center= 4.0D-09, -9.0D-17, -5.7D-01, r^2= 2.9D+00 + MO Center= 4.0D-09, -1.2D-16, -5.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.433798 3 H s 17 -1.433798 2 H s + 17 -1.433798 2 H s 19 1.433798 3 H s 7 -0.873652 1 O px 3 -0.313869 1 O px Vector 8 Occ=0.000000D+00 E= 1.095760D+00 - MO Center= -2.6D-08, -3.0D-16, 6.4D-02, r^2= 1.3D+00 + MO Center= -2.6D-08, -3.0D-18, 6.4D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.852190 2 H s 18 -0.852190 3 H s @@ -184742,55 +185622,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.291907 2 H s 19 0.291907 3 H s Vector 9 Occ=0.000000D+00 E= 1.111970D+00 - MO Center= 1.7D-08, 1.8D-14, -2.6D-01, r^2= 1.3D+00 + MO Center= 1.7D-08, -2.6D-16, -2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.812863 3 H s 16 0.812863 2 H s + 16 0.812863 2 H s 18 0.812863 3 H s 9 0.640099 1 O pz 6 0.598938 1 O s - 2 -0.519775 1 O s 19 -0.448105 3 H s - 17 -0.448105 2 H s 13 -0.278213 1 O dyy + 2 -0.519775 1 O s 17 -0.448105 2 H s + 19 -0.448105 3 H s 13 -0.278213 1 O dyy 15 -0.206262 1 O dzz 5 -0.155280 1 O pz Vector 10 Occ=0.000000D+00 E= 1.166481D+00 - MO Center= 5.5D-09, -1.5D-12, 4.3D-01, r^2= 9.8D-01 + MO Center= 5.5D-09, -1.9D-12, 4.3D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.270575 1 O s 5 -0.851455 1 O pz 9 0.633953 1 O pz 2 -0.527019 1 O s - 18 -0.347536 3 H s 16 -0.347536 2 H s + 16 -0.347536 2 H s 18 -0.347536 3 H s 10 -0.335012 1 O dxx 15 -0.197866 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.170701D+00 - MO Center= 5.9D-11, 1.4D-12, 1.0D-01, r^2= 1.1D+00 + MO Center= 5.9D-11, 1.8D-12, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035007 1 O py 4 -0.964121 1 O py Vector 12 Occ=0.000000D+00 E= 1.400392D+00 - MO Center= -1.8D-08, -1.6D-15, 3.9D-02, r^2= 1.4D+00 + MO Center= -1.8D-08, -1.1D-15, 3.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.597144 1 O px 3 -1.050242 1 O px 17 0.966505 2 H s 19 -0.966505 3 H s Vector 13 Occ=0.000000D+00 E= 1.408048D+00 - MO Center= 2.0D-08, 5.0D-14, -4.0D-01, r^2= 1.5D+00 + MO Center= 2.0D-08, 3.6D-14, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.796486 1 O s 2 -1.551734 1 O s - 9 -0.993151 1 O pz 19 -0.918905 3 H s - 17 -0.918905 2 H s 10 -0.610229 1 O dxx + 9 -0.993151 1 O pz 17 -0.918905 2 H s + 19 -0.918905 3 H s 10 -0.610229 1 O dxx 5 0.498621 1 O pz 15 -0.419239 1 O dzz 13 -0.392447 1 O dyy Vector 14 Occ=0.000000D+00 E= 2.017897D+00 - MO Center= 1.7D-11, -1.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= 1.7D-11, -2.0D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.045780D+00 - MO Center= 3.9D-11, -4.1D-15, 1.5D-01, r^2= 6.2D-01 + MO Center= 3.9D-11, -1.8D-15, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013082 1 O dzz 13 -0.541593 1 O dyy @@ -184803,9 +185683,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.578782099491 0.000000000000 -0.000000004305 - 0.000000000000 6.015625490828 0.000000000000 - -0.000000004305 0.000000000000 4.436843391337 + 1.578782099428 0.000000000000 -0.000000004306 + 0.000000000000 6.015625490807 0.000000000000 + -0.000000004306 0.000000000000 4.436843391378 Mulliken analysis of the total density -------------------------------------- @@ -184823,15 +185703,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.786970 0.000000 0.127241 2 2 0 0 -2.762942 0.000000 4.402395 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.329028 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.660717 0.000000 1.412767 NWChem Property Module @@ -184848,17 +185728,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7869702426 A.U. DMX -0.0000000006 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7869702426 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7869702426 A.U. - Dipole moment 2.0002939539 Debye(s) + Dipole moment 2.0002939538 Debye(s) DMX -0.0000000015 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0002939539 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0002939538 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0002939539 DEBYE(S) + Total dipole 2.0002939538 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -184876,8 +185756,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -184891,7 +185771,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 104.5s + Forming initial guess at 203.0s Loading old vectors from job with title : @@ -184899,7 +185779,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 104.5s + Starting SCF solution at 203.0s @@ -184914,75 +185794,75 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0031834214 8.57D-02 4.34D-02 97.9 - 2 -76.0036502216 4.58D-03 1.96D-03 98.0 - 3 -76.0036523731 1.65D-05 6.80D-06 98.0 - 4 -76.0036523731 3.67D-08 2.53D-08 98.0 + 1 -76.0031834214 8.57D-02 4.34D-02 199.4 + 2 -76.0036502216 4.58D-03 1.96D-03 199.4 + 3 -76.0036523731 1.65D-05 6.80D-06 199.5 + 4 -76.0036523731 3.67D-08 2.53D-08 199.6 Final RHF results ------------------ - Total SCF energy = -76.003652373092 - One-electron energy = -123.480479802195 - Two-electron energy = 38.072618192251 - Nuclear repulsion energy = 9.404209236851 + Total SCF energy = -76.003652373091 + One-electron energy = -123.480479802612 + Two-electron energy = 38.072618192428 + Nuclear repulsion energy = 9.404209237093 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5448 - 2 -1.3402 - 3 -0.7501 - 4 -0.5402 - 5 -0.4923 - 6 0.2165 - 7 0.3107 - 8 1.0691 - 9 1.1384 - 10 1.1654 - 11 1.1728 - 12 1.3963 - 13 1.4059 - 14 2.0139 - 15 2.0638 + 1 -20.5448 + 2 -1.3402 + 3 -0.7501 + 4 -0.5402 + 5 -0.4923 + 6 0.2165 + 7 0.3107 + 8 1.0691 + 9 1.1384 + 10 1.1654 + 11 1.1728 + 12 1.3963 + 13 1.4059 + 14 2.0139 + 15 2.0638 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.340199D+00 - MO Center= 1.2D-10, 3.8D-16, -3.9D-02, r^2= 5.1D-01 + MO Center= 1.2D-10, 1.2D-15, -3.9D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477429 1 O s 6 0.436633 1 O s 1 -0.210880 1 O s Vector 3 Occ=2.000000D+00 E=-7.501363D-01 - MO Center= -1.3D-10, 1.2D-14, -7.7D-02, r^2= 7.6D-01 + MO Center= -1.3D-10, 3.1D-15, -7.7D-02, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.506195 1 O px 7 0.289567 1 O px - 18 0.240350 3 H s 16 -0.240350 2 H s + 16 -0.240350 2 H s 18 0.240350 3 H s Vector 4 Occ=2.000000D+00 E=-5.401724D-01 - MO Center= -3.4D-11, -2.4D-15, 1.8D-01, r^2= 6.6D-01 + MO Center= -3.4D-11, -1.7D-14, 1.8D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.578255 1 O pz 9 0.436615 1 O pz 6 0.289252 1 O s Vector 5 Occ=2.000000D+00 E=-4.922808D-01 - MO Center= 1.9D-11, 7.0D-14, 8.4D-02, r^2= 6.1D-01 + MO Center= 1.9D-11, 7.2D-14, 8.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636490 1 O py 8 0.514987 1 O py Vector 6 Occ=0.000000D+00 E= 2.165260D-01 - MO Center= -7.2D-10, -2.1D-14, -4.9D-01, r^2= 2.8D+00 + MO Center= -7.2D-10, -6.8D-15, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.508928 1 O s 17 -1.075443 2 H s @@ -184990,14 +185870,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.182438 1 O pz Vector 7 Occ=0.000000D+00 E= 3.106635D-01 - MO Center= 7.8D-10, -8.9D-17, -5.3D-01, r^2= 3.0D+00 + MO Center= 7.8D-10, -1.2D-16, -5.3D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.420680 3 H s 17 -1.420680 2 H s + 17 -1.420680 2 H s 19 1.420680 3 H s 7 -0.888561 1 O px 3 -0.310524 1 O px Vector 8 Occ=0.000000D+00 E= 1.069125D+00 - MO Center= -1.8D-09, 5.3D-15, -3.7D-01, r^2= 1.2D+00 + MO Center= -1.8D-09, -2.3D-14, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.864089 2 H s 18 0.864089 3 H s @@ -185006,15 +185886,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.185001 1 O dyy 10 0.174294 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.138399D+00 - MO Center= -9.4D-11, -3.2D-16, 7.7D-02, r^2= 1.3D+00 + MO Center= -9.4D-11, -8.1D-17, 7.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.864892 3 H s 16 -0.864892 2 H s + 16 -0.864892 2 H s 18 0.864892 3 H s 7 -0.836305 1 O px 12 -0.423148 1 O dxz - 19 -0.278663 3 H s 17 0.278663 2 H s + 17 0.278663 2 H s 19 -0.278663 3 H s Vector 10 Occ=0.000000D+00 E= 1.165395D+00 - MO Center= 1.3D-09, -8.0D-13, 5.4D-01, r^2= 9.6D-01 + MO Center= 1.3D-09, -9.7D-13, 5.4D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.348965 1 O s 5 -0.869222 1 O pz @@ -185023,13 +185903,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.196881 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.172812D+00 - MO Center= 1.1D-11, 7.1D-13, 9.9D-02, r^2= 1.1D+00 + MO Center= 1.1D-11, 9.1D-13, 9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034474 1 O py 4 -0.964807 1 O py Vector 12 Occ=0.000000D+00 E= 1.396251D+00 - MO Center= -3.6D-09, 5.2D-14, -3.9D-01, r^2= 1.6D+00 + MO Center= -3.6D-09, 3.9D-14, -3.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.800006 1 O s 2 -1.580606 1 O s @@ -185039,20 +185919,20 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.428571 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.405925D+00 - MO Center= 3.9D-09, -1.7D-15, 6.3D-02, r^2= 1.4D+00 + MO Center= 3.9D-09, -1.0D-15, 6.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.655945 1 O px 3 -1.050202 1 O px - 19 -0.957228 3 H s 17 0.957228 2 H s + 17 0.957228 2 H s 19 -0.957228 3 H s Vector 14 Occ=0.000000D+00 E= 2.013895D+00 - MO Center= 3.9D-12, -1.1D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= 3.9D-12, -2.0D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.063841D+00 - MO Center= 7.5D-12, -4.8D-15, 1.4D-01, r^2= 6.2D-01 + MO Center= 7.5D-12, -2.8D-15, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999134 1 O dzz 13 -0.623215 1 O dyy @@ -185065,9 +185945,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.312351291399 0.000000000000 -0.000000000757 - 0.000000000000 6.093894238298 0.000000000000 - -0.000000000757 0.000000000000 4.781542946898 + 1.312351291359 0.000000000000 -0.000000000757 + 0.000000000000 6.093894237982 0.000000000000 + -0.000000000757 0.000000000000 4.781542946623 Mulliken analysis of the total density -------------------------------------- @@ -185083,17 +185963,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.736212 0.000000 0.200265 2 2 0 0 -2.550018 0.000000 4.744418 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.335821 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.789266 0.000000 1.177017 NWChem Property Module @@ -185110,14 +185990,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7362118486 A.U. DMX -0.0000000001 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7362118486 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7362118486 A.U. Dipole moment 1.8712780099 Debye(s) DMX -0.0000000003 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.8712780099 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.8712780099 DEBYE(S) @@ -185138,8 +186018,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -185153,7 +186033,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 104.6s + Forming initial guess at 203.3s Loading old vectors from job with title : @@ -185161,7 +186041,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 104.6s + Starting SCF solution at 203.3s @@ -185176,99 +186056,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9974440976 8.84D-02 4.46D-02 98.1 - 2 -75.9979436899 6.18D-03 3.36D-03 98.1 - 3 -75.9979481658 2.15D-05 1.12D-05 98.1 - 4 -75.9979481658 2.99D-08 1.91D-08 98.2 + 1 -75.9974440976 8.84D-02 4.46D-02 199.7 + 2 -75.9979436899 6.18D-03 3.36D-03 199.7 + 3 -75.9979481658 2.15D-05 1.12D-05 199.8 + 4 -75.9979481659 2.99D-08 1.91D-08 199.9 Final RHF results ------------------ - Total SCF energy = -75.997948165849 - One-electron energy = -123.373976801794 - Two-electron energy = 38.044554535215 - Nuclear repulsion energy = 9.331474100729 + Total SCF energy = -75.997948165852 + One-electron energy = -123.373976802609 + Two-electron energy = 38.044554535555 + Nuclear repulsion energy = 9.331474101202 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5412 - 2 -1.3317 - 3 -0.7544 - 4 -0.5266 - 5 -0.4885 - 6 0.2134 - 7 0.3093 - 8 1.0229 - 9 1.1689 - 10 1.1752 - 11 1.1826 - 12 1.3855 - 13 1.4130 - 14 2.0114 - 15 2.0795 + 1 -20.5412 + 2 -1.3317 + 3 -0.7544 + 4 -0.5266 + 5 -0.4885 + 6 0.2134 + 7 0.3093 + 8 1.0229 + 9 1.1689 + 10 1.1752 + 11 1.1826 + 12 1.3855 + 13 1.4130 + 14 2.0114 + 15 2.0795 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.331713D+00 - MO Center= -4.5D-10, 2.7D-16, -2.9D-02, r^2= 5.1D-01 + MO Center= -4.5D-10, 1.2D-15, -2.9D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477767 1 O s 6 0.441661 1 O s 1 -0.211447 1 O s Vector 3 Occ=2.000000D+00 E=-7.543928D-01 - MO Center= 4.9D-10, 1.2D-14, -6.7D-02, r^2= 7.7D-01 + MO Center= 4.9D-10, 3.0D-15, -6.7D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503439 1 O px 7 0.287863 1 O px 16 -0.241561 2 H s 18 0.241561 3 H s Vector 4 Occ=2.000000D+00 E=-5.265713D-01 - MO Center= 1.1D-10, -2.4D-15, 1.7D-01, r^2= 6.6D-01 + MO Center= 1.1D-10, -1.9D-14, 1.7D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.584861 1 O pz 9 0.449614 1 O pz 6 0.270642 1 O s Vector 5 Occ=2.000000D+00 E=-4.885116D-01 - MO Center= -6.7D-11, 7.1D-14, 8.0D-02, r^2= 6.1D-01 + MO Center= -6.7D-11, 7.5D-14, 8.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635370 1 O py 8 0.516271 1 O py Vector 6 Occ=0.000000D+00 E= 2.134463D-01 - MO Center= 2.8D-09, -2.1D-14, -4.3D-01, r^2= 2.8D+00 + MO Center= 2.8D-09, -6.6D-15, -4.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.504170 1 O s 19 -1.068030 3 H s - 17 -1.068030 2 H s 9 -0.389402 1 O pz + 6 1.504170 1 O s 17 -1.068030 2 H s + 19 -1.068030 3 H s 9 -0.389402 1 O pz 5 -0.173439 1 O pz Vector 7 Occ=0.000000D+00 E= 3.093123D-01 - MO Center= -3.0D-09, -8.8D-17, -4.8D-01, r^2= 3.1D+00 + MO Center= -3.0D-09, -1.3D-16, -4.8D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.406034 2 H s 19 -1.406034 3 H s 7 0.901884 1 O px 3 0.307990 1 O px Vector 8 Occ=0.000000D+00 E= 1.022895D+00 - MO Center= 3.8D-09, -4.0D-15, -3.7D-01, r^2= 1.2D+00 + MO Center= 3.8D-09, -3.4D-14, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.858092 3 H s 16 0.858092 2 H s - 19 -0.416301 3 H s 17 -0.416301 2 H s + 16 0.858092 2 H s 18 0.858092 3 H s + 17 -0.416301 2 H s 19 -0.416301 3 H s 9 0.384986 1 O pz 10 0.213183 1 O dxx 6 -0.160735 1 O s Vector 9 Occ=0.000000D+00 E= 1.168909D+00 - MO Center= 5.4D-09, -7.9D-13, 5.2D-01, r^2= 9.8D-01 + MO Center= 5.4D-09, -9.6D-13, 5.2D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.273181 1 O s 5 -0.877851 1 O pz @@ -185277,45 +186157,45 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.202820 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.175196D+00 - MO Center= -3.8D-11, 7.0D-13, 9.4D-02, r^2= 1.1D+00 + MO Center= -3.8D-11, 9.0D-13, 9.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033890 1 O py 4 -0.965550 1 O py Vector 11 Occ=0.000000D+00 E= 1.182577D+00 - MO Center= -7.0D-09, -3.3D-16, 6.9D-02, r^2= 1.3D+00 + MO Center= -7.0D-09, -1.6D-16, 6.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.878592 2 H s 18 -0.878592 3 H s 7 0.765122 1 O px 12 0.457763 1 O dxz - 19 0.303918 3 H s 17 -0.303918 2 H s + 17 -0.303918 2 H s 19 0.303918 3 H s 3 0.218337 1 O px Vector 12 Occ=0.000000D+00 E= 1.385496D+00 - MO Center= 4.4D-09, 5.6D-14, -3.6D-01, r^2= 1.6D+00 + MO Center= 4.4D-09, 4.3D-14, -3.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.793988 1 O s 2 -1.600079 1 O s - 19 -0.944644 3 H s 17 -0.944644 2 H s + 17 -0.944644 2 H s 19 -0.944644 3 H s 9 -0.793380 1 O pz 10 -0.573032 1 O dxx 5 0.455099 1 O pz 13 -0.453665 1 O dyy 15 -0.449240 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.413028D+00 - MO Center= -5.7D-09, -1.9D-15, 1.0D-01, r^2= 1.4D+00 + MO Center= -5.7D-09, -1.3D-15, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.736532 1 O px 3 -1.041488 1 O px 17 0.938265 2 H s 19 -0.938265 3 H s Vector 14 Occ=0.000000D+00 E= 2.011424D+00 - MO Center= -1.9D-11, -1.0D-14, 9.6D-02, r^2= 6.1D-01 + MO Center= -1.9D-11, -1.4D-15, 9.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.079547D+00 - MO Center= -3.0D-11, -4.9D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -3.0D-11, -3.5D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.979121 1 O dzz 13 -0.688461 1 O dyy @@ -185328,9 +186208,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.070525618753 0.000000000000 0.000000002655 - 0.000000000000 6.209661847000 0.000000000000 - 0.000000002655 0.000000000000 5.139136228247 + 1.070525618732 0.000000000000 0.000000002655 + 0.000000000000 6.209661846363 0.000000000000 + 0.000000002655 0.000000000000 5.139136227631 Mulliken analysis of the total density -------------------------------------- @@ -185346,17 +186226,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.682535 0.000000 0.273289 2 2 0 0 -2.332613 0.000000 5.099235 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.348429 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.912529 0.000000 0.964326 NWChem Property Module @@ -185373,14 +186253,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6825345503 A.U. DMX 0.0000000005 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6825345503 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6825345503 A.U. Dipole moment 1.7348428954 Debye(s) DMX 0.0000000013 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.7348428954 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.7348428954 DEBYE(S) @@ -185401,8 +186281,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -185416,7 +186296,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 104.8s + Forming initial guess at 203.5s Loading old vectors from job with title : @@ -185424,7 +186304,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 104.8s + Starting SCF solution at 203.5s @@ -185439,99 +186319,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9901602011 9.13D-02 4.49D-02 98.2 - 2 -75.9907115366 7.20D-03 4.19D-03 98.2 - 3 -75.9907186330 2.61D-05 1.50D-05 98.3 - 4 -75.9907186331 6.47D-08 3.45D-08 98.3 + 1 -75.9901602011 9.13D-02 4.49D-02 199.9 + 2 -75.9907115367 7.20D-03 4.19D-03 200.0 + 3 -75.9907186330 2.61D-05 1.50D-05 200.1 + 4 -75.9907186331 6.47D-08 3.45D-08 200.2 Final RHF results ------------------ - Total SCF energy = -75.990718633072 - One-electron energy = -123.222485949530 - Two-electron energy = 37.999168351676 - Nuclear repulsion energy = 9.232598964783 + Total SCF energy = -75.990718633078 + One-electron energy = -123.222485950745 + Two-electron energy = 37.999168352178 + Nuclear repulsion energy = 9.232598965489 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5377 - 2 -1.3220 - 3 -0.7550 - 4 -0.5133 - 5 -0.4842 - 6 0.2084 - 7 0.3076 - 8 0.9796 - 9 1.1735 - 10 1.1779 - 11 1.2238 - 12 1.3747 - 13 1.4252 - 14 2.0107 - 15 2.0930 + 1 -20.5377 + 2 -1.3220 + 3 -0.7550 + 4 -0.5133 + 5 -0.4842 + 6 0.2084 + 7 0.3076 + 8 0.9796 + 9 1.1735 + 10 1.1779 + 11 1.2238 + 12 1.3747 + 13 1.4252 + 14 2.0107 + 15 2.0930 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.321992D+00 - MO Center= -1.0D-09, 1.1D-16, -1.8D-02, r^2= 5.2D-01 + MO Center= -1.0D-09, 1.1D-15, -1.8D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477840 1 O s 6 0.446991 1 O s 1 -0.211917 1 O s Vector 3 Occ=2.000000D+00 E=-7.549558D-01 - MO Center= 1.1D-09, 1.2D-14, -5.6D-02, r^2= 7.8D-01 + MO Center= 1.1D-09, 3.0D-15, -5.6D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500253 1 O px 7 0.287885 1 O px 16 -0.242043 2 H s 18 0.242043 3 H s Vector 4 Occ=2.000000D+00 E=-5.132561D-01 - MO Center= 2.1D-10, -2.1D-15, 1.6D-01, r^2= 6.6D-01 + MO Center= 2.1D-10, -2.0D-14, 1.6D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.591132 1 O pz 9 0.462453 1 O pz 6 0.250156 1 O s Vector 5 Occ=2.000000D+00 E=-4.841854D-01 - MO Center= -1.5D-10, 7.2D-14, 7.7D-02, r^2= 6.1D-01 + MO Center= -1.5D-10, 7.9D-14, 7.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634158 1 O py 8 0.517651 1 O py Vector 6 Occ=0.000000D+00 E= 2.084367D-01 - MO Center= 6.8D-09, -2.0D-14, -3.6D-01, r^2= 2.9D+00 + MO Center= 6.8D-09, -6.3D-15, -3.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.490395 1 O s 19 -1.054785 3 H s - 17 -1.054785 2 H s 9 -0.353772 1 O pz + 6 1.490395 1 O s 17 -1.054785 2 H s + 19 -1.054785 3 H s 9 -0.353772 1 O pz 5 -0.163679 1 O pz Vector 7 Occ=0.000000D+00 E= 3.075655D-01 - MO Center= -7.3D-09, -1.0D-16, -4.3D-01, r^2= 3.2D+00 + MO Center= -7.3D-09, -1.4D-16, -4.3D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.389612 2 H s 19 -1.389612 3 H s 7 0.913336 1 O px 3 0.306430 1 O px Vector 8 Occ=0.000000D+00 E= 9.796285D-01 - MO Center= 7.0D-09, -9.1D-15, -3.4D-01, r^2= 1.2D+00 + MO Center= 7.0D-09, -3.9D-14, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.845101 3 H s 16 0.845101 2 H s - 19 -0.432159 3 H s 17 -0.432159 2 H s + 16 0.845101 2 H s 18 0.845101 3 H s + 17 -0.432159 2 H s 19 -0.432159 3 H s 9 0.315711 1 O pz 6 -0.246089 1 O s 10 0.227730 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.173512D+00 - MO Center= 2.2D-09, -9.2D-13, 4.9D-01, r^2= 1.0D+00 + MO Center= 2.2D-09, -1.1D-12, 4.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.167855 1 O s 9 0.896205 1 O pz @@ -185540,32 +186420,32 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.193645 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.177909D+00 - MO Center= -8.7D-11, 8.3D-13, 8.9D-02, r^2= 1.1D+00 + MO Center= -8.7D-11, 1.1D-12, 8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033253 1 O py 4 -0.966352 1 O py Vector 11 Occ=0.000000D+00 E= 1.223829D+00 - MO Center= -3.7D-09, -4.6D-16, 3.3D-02, r^2= 1.3D+00 + MO Center= -3.7D-09, -5.0D-17, 3.3D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.886092 2 H s 18 -0.886092 3 H s 7 0.593940 1 O px 12 0.475340 1 O dxz - 19 0.380281 3 H s 17 -0.380281 2 H s + 17 -0.380281 2 H s 19 0.380281 3 H s 3 0.339156 1 O px Vector 12 Occ=0.000000D+00 E= 1.374659D+00 - MO Center= 3.4D-09, 6.2D-14, -3.3D-01, r^2= 1.7D+00 + MO Center= 3.4D-09, 4.9D-14, -3.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.782879 1 O s 2 -1.614110 1 O s - 19 -0.940419 3 H s 17 -0.940419 2 H s + 17 -0.940419 2 H s 19 -0.940419 3 H s 9 -0.701213 1 O pz 10 -0.563313 1 O dxx 13 -0.472079 1 O dyy 15 -0.464342 1 O dzz 5 0.419668 1 O pz Vector 13 Occ=0.000000D+00 E= 1.425173D+00 - MO Center= -6.8D-09, -2.2D-15, 1.7D-01, r^2= 1.4D+00 + MO Center= -6.8D-09, -1.8D-15, 1.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.838832 1 O px 3 -1.011854 1 O px @@ -185573,13 +186453,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.171486 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.010680D+00 - MO Center= -5.0D-11, -1.0D-14, 9.1D-02, r^2= 6.1D-01 + MO Center= -5.0D-11, -9.5D-16, 9.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.092954D+00 - MO Center= -7.5D-11, -5.7D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -7.5D-11, -4.0D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.957031 1 O dzz 13 -0.739139 1 O dyy @@ -185592,9 +186472,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.853305081552 0.000000000000 0.000000005931 - 0.000000000000 6.362928316934 0.000000000000 - 0.000000005931 0.000000000000 5.509623235383 + 0.853305081547 0.000000000000 0.000000005930 + 0.000000000000 6.362928315950 0.000000000000 + 0.000000005930 0.000000000000 5.509623234403 Mulliken analysis of the total density -------------------------------------- @@ -185610,17 +186490,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.625445 0.000000 0.346313 2 2 0 0 -2.108645 0.000000 5.466845 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.366595 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.029876 0.000000 0.774695 NWChem Property Module @@ -185637,17 +186517,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6254447482 A.U. DMX 0.0000000013 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6254447482 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6254447482 A.U. - Dipole moment 1.5897339957 Debye(s) + Dipole moment 1.5897339958 Debye(s) DMX 0.0000000032 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.5897339957 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.5897339958 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5897339957 DEBYE(S) + Total dipole 1.5897339958 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -185665,8 +186545,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -185680,7 +186560,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 104.9s + Forming initial guess at 203.8s Loading old vectors from job with title : @@ -185688,7 +186568,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 104.9s + Starting SCF solution at 203.8s @@ -185703,99 +186583,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9814705376 9.43D-02 4.53D-02 98.3 - 2 -75.9820878099 8.12D-03 4.61D-03 98.4 - 3 -75.9820982561 3.40D-05 1.90D-05 98.4 - 4 -75.9820982562 2.32D-08 9.12D-09 98.5 + 1 -75.9814705376 9.43D-02 4.53D-02 200.2 + 2 -75.9820878099 8.12D-03 4.61D-03 200.3 + 3 -75.9820982561 3.40D-05 1.90D-05 200.3 + 4 -75.9820982562 2.32D-08 9.12D-09 200.4 Final RHF results ------------------ - Total SCF energy = -75.982098256175 - One-electron energy = -123.030337682394 - Two-electron energy = 37.938364318884 - Nuclear repulsion energy = 9.109875107334 + Total SCF energy = -75.982098256173 + One-electron energy = -123.030337683643 + Two-electron energy = 37.938364319428 + Nuclear repulsion energy = 9.109875108042 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5341 - 2 -1.3111 - 3 -0.7519 - 4 -0.5004 - 5 -0.4793 - 6 0.2014 - 7 0.3055 - 8 0.9415 - 9 1.1784 - 10 1.1810 - 11 1.2552 - 12 1.3634 - 13 1.4482 - 14 2.0118 - 15 2.1045 + 1 -20.5341 + 2 -1.3111 + 3 -0.7519 + 4 -0.5004 + 5 -0.4793 + 6 0.2014 + 7 0.3055 + 8 0.9415 + 9 1.1784 + 10 1.1810 + 11 1.2552 + 12 1.3634 + 13 1.4482 + 14 2.0118 + 15 2.1045 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.311120D+00 - MO Center= -1.6D-09, -9.9D-18, -7.6D-03, r^2= 5.2D-01 + MO Center= -1.6D-09, 1.1D-15, -7.6D-03, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477667 1 O s 6 0.452469 1 O s 1 -0.212293 1 O s Vector 3 Occ=2.000000D+00 E=-7.518816D-01 - MO Center= 1.8D-09, 1.2D-14, -4.5D-02, r^2= 8.0D-01 + MO Center= 1.8D-09, 3.0D-15, -4.5D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496531 1 O px 7 0.289669 1 O px 16 -0.241793 2 H s 18 0.241793 3 H s Vector 4 Occ=2.000000D+00 E=-5.004307D-01 - MO Center= 2.7D-10, -1.4D-15, 1.5D-01, r^2= 6.5D-01 + MO Center= 2.7D-10, -2.1D-14, 1.5D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.597095 1 O pz 9 0.474892 1 O pz 6 0.227635 1 O s Vector 5 Occ=2.000000D+00 E=-4.792829D-01 - MO Center= -2.4D-10, 7.4D-14, 7.4D-02, r^2= 6.1D-01 + MO Center= -2.4D-10, 8.4D-14, 7.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632860 1 O py 8 0.519116 1 O py Vector 6 Occ=0.000000D+00 E= 2.014450D-01 - MO Center= 1.1D-08, -1.9D-14, -3.0D-01, r^2= 2.9D+00 + MO Center= 1.1D-08, -5.8D-15, -3.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.468067 1 O s 19 -1.036177 3 H s - 17 -1.036177 2 H s 9 -0.316296 1 O pz + 6 1.468067 1 O s 17 -1.036177 2 H s + 19 -1.036177 3 H s 9 -0.316296 1 O pz 5 -0.152655 1 O pz Vector 7 Occ=0.000000D+00 E= 3.055366D-01 - MO Center= -1.2D-08, -1.1D-16, -3.8D-01, r^2= 3.2D+00 + MO Center= -1.2D-08, -1.6D-16, -3.8D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.371177 2 H s 19 -1.371177 3 H s 7 0.922621 1 O px 3 0.305974 1 O px Vector 8 Occ=0.000000D+00 E= 9.415325D-01 - MO Center= 9.7D-09, -1.3D-14, -3.1D-01, r^2= 1.3D+00 + MO Center= 9.7D-09, -4.3D-14, -3.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.832265 3 H s 16 0.832265 2 H s - 19 -0.461910 3 H s 17 -0.461910 2 H s + 16 0.832265 2 H s 18 0.832265 3 H s + 17 -0.461910 2 H s 19 -0.461910 3 H s 6 -0.262045 1 O s 9 0.254259 1 O pz 10 0.232692 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.178399D+00 - MO Center= 1.5D-09, -1.2D-12, 4.5D-01, r^2= 1.0D+00 + MO Center= 1.5D-09, -1.6D-12, 4.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.051287 1 O s 9 0.926855 1 O pz @@ -185804,22 +186684,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.178502 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.180993D+00 - MO Center= -1.4D-10, 1.1D-12, 8.5D-02, r^2= 1.1D+00 + MO Center= -1.4D-10, 1.5D-12, 8.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032566 1 O py 4 -0.967209 1 O py Vector 11 Occ=0.000000D+00 E= 1.255157D+00 - MO Center= -7.7D-10, -3.8D-17, -2.1D-02, r^2= 1.3D+00 + MO Center= -7.7D-10, 1.6D-16, -2.1D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.871742 2 H s 18 -0.871742 3 H s - 19 0.500198 3 H s 17 -0.500198 2 H s - 3 0.499370 1 O px 12 0.453801 1 O dxz + 3 0.499370 1 O px 17 -0.500198 2 H s + 19 0.500198 3 H s 12 0.453801 1 O dxz 7 0.312530 1 O px Vector 12 Occ=0.000000D+00 E= 1.363384D+00 - MO Center= -2.0D-09, 7.0D-14, -2.9D-01, r^2= 1.7D+00 + MO Center= -2.0D-09, 5.9D-14, -2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.766558 1 O s 2 -1.624120 1 O s @@ -185829,22 +186709,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.379161 1 O pz Vector 13 Occ=0.000000D+00 E= 1.448181D+00 - MO Center= -5.0D-09, -2.7D-15, 2.4D-01, r^2= 1.3D+00 + MO Center= -5.0D-09, -2.1D-15, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.934034 1 O px 3 -0.944951 1 O px 17 0.824486 2 H s 19 -0.824486 3 H s - 12 0.309490 1 O dxz 18 -0.260619 3 H s - 16 0.260619 2 H s + 12 0.309490 1 O dxz 16 0.260619 2 H s + 18 -0.260619 3 H s Vector 14 Occ=0.000000D+00 E= 2.011800D+00 - MO Center= -8.5D-11, -1.0D-14, 8.6D-02, r^2= 6.1D-01 + MO Center= -8.5D-11, -1.1D-15, 8.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.104471D+00 - MO Center= -1.3D-10, -5.6D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.3D-10, -4.1D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.935629 1 O dzz 13 -0.777617 1 O dyy @@ -185856,9 +186736,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.660689679796 0.000000000000 0.000000009070 - 0.000000000000 6.553693648101 0.000000000000 - 0.000000009070 0.000000000000 5.893003968305 + 0.660689679495 0.000000000000 0.000000009069 + 0.000000000000 6.553693647100 0.000000000000 + 0.000000009069 0.000000000000 5.893003967605 Mulliken analysis of the total density -------------------------------------- @@ -185874,17 +186754,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.564485 0.000000 0.419337 2 2 0 0 -1.876230 0.000000 5.847249 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.389873 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.140521 0.000000 0.608122 NWChem Property Module @@ -185899,19 +186779,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5644852624 A.U. + Dipole moment 0.5644852623 A.U. DMX 0.0000000022 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5644852624 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5644852623 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5644852624 A.U. + Total dipole 0.5644852623 A.U. - Dipole moment 1.4347892668 Debye(s) + Dipole moment 1.4347892665 Debye(s) DMX 0.0000000056 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4347892668 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.4347892665 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4347892668 DEBYE(S) + Total dipole 1.4347892665 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -185929,8 +186809,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -185944,7 +186824,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 105.1s + Forming initial guess at 204.1s Loading old vectors from job with title : @@ -185952,7 +186832,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 105.1s + Starting SCF solution at 204.1s @@ -185967,98 +186847,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9714922471 9.72D-02 4.53D-02 98.5 - 2 -75.9721847980 9.02D-03 5.06D-03 98.5 - 3 -75.9721996939 4.48D-05 2.26D-05 98.6 - 4 -75.9721996940 3.07D-08 1.29D-08 98.6 + 1 -75.9714922471 9.72D-02 4.53D-02 200.5 + 2 -75.9721847980 9.02D-03 5.06D-03 200.5 + 3 -75.9721996939 4.48D-05 2.26D-05 200.6 + 4 -75.9721996940 3.07D-08 1.29D-08 200.7 Final RHF results ------------------ - Total SCF energy = -75.972199694018 - One-electron energy = -122.802418222427 - Two-electron energy = 37.864132750075 - Nuclear repulsion energy = 8.966085778335 + Total SCF energy = -75.972199694026 + One-electron energy = -122.802418223999 + Two-electron energy = 37.864132750745 + Nuclear repulsion energy = 8.966085779228 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5304 - 2 -1.2992 - 3 -0.7454 - 4 -0.4883 - 5 -0.4738 - 6 0.1925 - 7 0.3033 - 8 0.9094 - 9 1.1833 - 10 1.1845 - 11 1.2706 - 12 1.3517 - 13 1.4866 - 14 2.0148 - 15 2.1146 + 1 -20.5304 + 2 -1.2992 + 3 -0.7454 + 4 -0.4883 + 5 -0.4738 + 6 0.1925 + 7 0.3033 + 8 0.9094 + 9 1.1833 + 10 1.1845 + 11 1.2706 + 12 1.3517 + 13 1.4866 + 14 2.0148 + 15 2.1146 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.299213D+00 - MO Center= -2.1D-09, 2.9D-17, 2.5D-03, r^2= 5.3D-01 + MO Center= -2.1D-09, 1.0D-15, 2.5D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477276 1 O s 6 0.458034 1 O s 1 -0.212592 1 O s Vector 3 Occ=2.000000D+00 E=-7.453569D-01 - MO Center= 2.3D-09, 1.2D-14, -3.3D-02, r^2= 8.2D-01 + MO Center= 2.3D-09, 3.0D-15, -3.3D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.492194 1 O px 7 0.293091 1 O px 16 -0.240848 2 H s 18 0.240848 3 H s Vector 4 Occ=2.000000D+00 E=-4.882769D-01 - MO Center= 2.7D-10, -2.0D-16, 1.4D-01, r^2= 6.5D-01 + MO Center= 2.7D-10, -2.2D-14, 1.4D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.602751 1 O pz 9 0.486658 1 O pz 6 0.202947 1 O s Vector 5 Occ=2.000000D+00 E=-4.738148D-01 - MO Center= -3.2D-10, 7.5D-14, 7.0D-02, r^2= 6.1D-01 + MO Center= -3.2D-10, 9.1D-14, 7.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631494 1 O py 8 0.520644 1 O py Vector 6 Occ=0.000000D+00 E= 1.925189D-01 - MO Center= 1.5D-08, -1.7D-14, -2.5D-01, r^2= 2.9D+00 + MO Center= 1.5D-08, -5.3D-15, -2.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.437801 1 O s 19 -1.012984 3 H s - 17 -1.012984 2 H s 9 -0.277005 1 O pz + 6 1.437801 1 O s 17 -1.012984 2 H s + 19 -1.012984 3 H s 9 -0.277005 1 O pz Vector 7 Occ=0.000000D+00 E= 3.033009D-01 - MO Center= -1.7D-08, -1.2D-16, -3.2D-01, r^2= 3.3D+00 + MO Center= -1.7D-08, -1.9D-16, -3.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.350520 2 H s 19 -1.350520 3 H s 7 0.929485 1 O px 3 0.306718 1 O px Vector 8 Occ=0.000000D+00 E= 9.094000D-01 - MO Center= 1.2D-08, -1.6D-14, -2.7D-01, r^2= 1.4D+00 + MO Center= 1.2D-08, -4.8D-14, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.821048 3 H s 16 0.821048 2 H s - 19 -0.499434 3 H s 17 -0.499434 2 H s + 16 0.821048 2 H s 18 0.821048 3 H s + 17 -0.499434 2 H s 19 -0.499434 3 H s 6 -0.239170 1 O s 10 0.233808 1 O dxx 9 0.198620 1 O pz Vector 9 Occ=0.000000D+00 E= 1.183301D+00 - MO Center= 1.1D-09, -2.1D-12, 4.0D-01, r^2= 1.0D+00 + MO Center= 1.1D-09, -2.8D-12, 4.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.951994 1 O pz 6 0.928072 1 O s @@ -186067,21 +186947,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.160150 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.184472D+00 - MO Center= -1.9D-10, 2.0D-12, 8.0D-02, r^2= 1.1D+00 + MO Center= -1.9D-10, 2.7D-12, 8.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031841 1 O py 4 -0.968107 1 O py Vector 11 Occ=0.000000D+00 E= 1.270571D+00 - MO Center= 4.5D-09, 1.2D-16, -5.9D-02, r^2= 1.3D+00 + MO Center= 4.5D-09, 2.7D-16, -5.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.832425 2 H s 18 -0.832425 3 H s - 3 0.645739 1 O px 19 0.614742 3 H s - 17 -0.614742 2 H s 12 0.389119 1 O dxz + 3 0.645739 1 O px 17 -0.614742 2 H s + 19 0.614742 3 H s 12 0.389119 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.351710D+00 - MO Center= -1.0D-08, 8.2D-14, -2.6D-01, r^2= 1.8D+00 + MO Center= -1.0D-08, 7.4D-14, -2.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.744142 1 O s 2 -1.630598 1 O s @@ -186091,7 +186971,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.335154 1 O pz Vector 13 Occ=0.000000D+00 E= 1.486616D+00 - MO Center= -2.8D-09, -3.5D-15, 3.0D-01, r^2= 1.3D+00 + MO Center= -2.8D-09, -3.0D-15, 3.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.978869 1 O px 3 -0.851611 1 O px @@ -186100,13 +186980,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.417613 3 H s Vector 14 Occ=0.000000D+00 E= 2.014845D+00 - MO Center= -1.2D-10, -1.0D-14, 8.2D-02, r^2= 6.1D-01 + MO Center= -1.2D-10, -6.9D-16, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.114587D+00 - MO Center= -1.8D-10, -6.4D-15, 9.7D-02, r^2= 6.1D-01 + MO Center= -1.8D-10, -5.1D-15, 9.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.916551 1 O dzz 13 -0.806317 1 O dyy @@ -186118,9 +186998,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.492679413485 0.000000000000 0.000000012073 - 0.000000000000 6.781957840500 0.000000000000 - 0.000000012073 0.000000000000 6.289278427015 + 0.492679413236 0.000000000000 0.000000012072 + 0.000000000000 6.781957839163 0.000000000000 + 0.000000012072 0.000000000000 6.289278425927 Mulliken analysis of the total density -------------------------------------- @@ -186136,17 +187016,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.499305 0.000000 0.492361 2 2 0 0 -1.634038 0.000000 6.240447 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.417668 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.243537 0.000000 0.464609 NWChem Property Module @@ -186161,19 +187041,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4993049906 A.U. + Dipole moment 0.4993049905 A.U. DMX 0.0000000033 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4993049906 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4993049905 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4993049906 A.U. + Total dipole 0.4993049905 A.U. - Dipole moment 1.2691162889 Debye(s) + Dipole moment 1.2691162886 Debye(s) DMX 0.0000000085 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.2691162889 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.2691162886 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.2691162889 DEBYE(S) + Total dipole 1.2691162886 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -186191,8 +187071,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -186206,7 +187086,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 105.2s + Forming initial guess at 204.4s Loading old vectors from job with title : @@ -186214,7 +187094,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 105.2s + Starting SCF solution at 204.4s @@ -186229,119 +187109,119 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9603347851 9.97D-02 4.49D-02 98.6 - 2 -75.9611262478 3.31D-03 1.76D-03 98.7 - 3 -75.9611279479 3.70D-06 2.32D-06 98.7 - 4 -75.9611279479 5.26D-08 2.80D-08 98.7 + 1 -75.9603347852 9.97D-02 4.49D-02 200.8 + 2 -75.9611262479 3.31D-03 1.76D-03 200.8 + 3 -75.9611279479 3.70D-06 2.32D-06 201.0 + 4 -75.9611279479 5.26D-08 2.80D-08 201.0 Final RHF results ------------------ - Total SCF energy = -75.961127947927 - One-electron energy = -122.543794118462 - Two-electron energy = 37.778344491912 - Nuclear repulsion energy = 8.804321678623 + Total SCF energy = -75.961127947948 + One-electron energy = -122.543794120341 + Two-electron energy = 37.778344492700 + Nuclear repulsion energy = 8.804321679692 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5267 - 2 -1.2864 - 3 -0.7357 - 4 -0.4769 - 5 -0.4678 - 6 0.1818 - 7 0.3009 - 8 0.8833 - 9 1.1881 - 10 1.1883 - 11 1.2704 - 12 1.3398 - 13 1.5383 - 14 2.0198 - 15 2.1237 + 1 -20.5267 + 2 -1.2864 + 3 -0.7357 + 4 -0.4769 + 5 -0.4678 + 6 0.1818 + 7 0.3009 + 8 0.8833 + 9 1.1881 + 10 1.1883 + 11 1.2704 + 12 1.3398 + 13 1.5383 + 14 2.0198 + 15 2.1237 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.286424D+00 - MO Center= -2.6D-09, 1.1D-15, 1.2D-02, r^2= 5.3D-01 + MO Center= -2.6D-09, 1.5D-15, 1.2D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476704 1 O s 6 0.463695 1 O s 1 -0.212838 1 O s Vector 3 Occ=2.000000D+00 E=-7.356846D-01 - MO Center= 2.9D-09, 1.2D-14, -2.0D-02, r^2= 8.4D-01 + MO Center= 2.9D-09, 3.0D-15, -2.0D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487201 1 O px 7 0.297851 1 O px 16 -0.239287 2 H s 18 0.239287 3 H s Vector 4 Occ=2.000000D+00 E=-4.769496D-01 - MO Center= 2.1D-10, 3.3D-15, 1.3D-01, r^2= 6.5D-01 + MO Center= 2.1D-10, -2.1D-14, 1.3D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.608066 1 O pz 9 0.497462 1 O pz 6 0.176015 1 O s Vector 5 Occ=2.000000D+00 E=-4.678348D-01 - MO Center= -4.0D-10, 7.3D-14, 6.7D-02, r^2= 6.1D-01 + MO Center= -4.0D-10, 9.8D-14, 6.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.630096 1 O py 8 0.522196 1 O py Vector 6 Occ=0.000000D+00 E= 1.818209D-01 - MO Center= 2.0D-08, -1.6D-14, -1.9D-01, r^2= 2.9D+00 + MO Center= 2.0D-08, -4.7D-15, -1.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.400395 1 O s 19 -0.986245 3 H s - 17 -0.986245 2 H s 9 -0.236014 1 O pz + 6 1.400395 1 O s 17 -0.986245 2 H s + 19 -0.986245 3 H s 9 -0.236014 1 O pz Vector 7 Occ=0.000000D+00 E= 3.008909D-01 - MO Center= -2.1D-08, -1.1D-16, -2.6D-01, r^2= 3.4D+00 + MO Center= -2.1D-08, -2.3D-16, -2.6D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.327477 2 H s 19 -1.327477 3 H s 7 0.933747 1 O px 3 0.308730 1 O px Vector 8 Occ=0.000000D+00 E= 8.833180D-01 - MO Center= 1.5D-08, -1.9D-14, -2.2D-01, r^2= 1.5D+00 + MO Center= 1.5D-08, -5.4D-14, -2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.811782 3 H s 16 0.811782 2 H s - 19 -0.540379 3 H s 17 -0.540379 2 H s + 16 0.811782 2 H s 18 0.811782 3 H s + 17 -0.540379 2 H s 19 -0.540379 3 H s 10 0.233609 1 O dxx 6 -0.194196 1 O s Vector 9 Occ=0.000000D+00 E= 1.188118D+00 - MO Center= 7.8D-10, -7.7D-12, 3.6D-01, r^2= 1.1D+00 + MO Center= 7.8D-10, -1.1D-11, 3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.973020 1 O pz 5 -0.932801 1 O pz 6 0.800133 1 O s 2 -0.393827 1 O s Vector 10 Occ=0.000000D+00 E= 1.188335D+00 - MO Center= -2.5D-10, 7.5D-12, 7.5D-02, r^2= 1.1D+00 + MO Center= -2.5D-10, 1.1D-11, 7.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031096 1 O py 4 -0.969022 1 O py Vector 11 Occ=0.000000D+00 E= 1.270418D+00 - MO Center= 9.8D-09, 2.0D-16, -6.6D-02, r^2= 1.4D+00 + MO Center= 9.8D-09, 2.7D-16, -6.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.793101 2 H s 18 -0.793101 3 H s - 3 0.735111 1 O px 19 0.685704 3 H s - 17 -0.685704 2 H s 12 0.308499 1 O dxz + 3 0.735111 1 O px 17 -0.685704 2 H s + 19 0.685704 3 H s 12 0.308499 1 O dxz 7 -0.206545 1 O px Vector 12 Occ=0.000000D+00 E= 1.339842D+00 - MO Center= -1.8D-08, 9.6D-14, -2.2D-01, r^2= 1.8D+00 + MO Center= -1.8D-08, 9.8D-14, -2.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.715056 1 O s 2 -1.633757 1 O s @@ -186351,7 +187231,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.288673 1 O pz Vector 13 Occ=0.000000D+00 E= 1.538341D+00 - MO Center= -1.3D-09, -3.9D-15, 3.2D-01, r^2= 1.2D+00 + MO Center= -1.3D-09, -3.7D-15, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.983828 1 O px 3 -0.773748 1 O px @@ -186360,13 +187240,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.536196 3 H s Vector 14 Occ=0.000000D+00 E= 2.019788D+00 - MO Center= -1.6D-10, -1.0D-14, 7.7D-02, r^2= 6.1D-01 + MO Center= -1.6D-10, -1.5D-16, 7.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.123732D+00 - MO Center= -2.4D-10, -6.1D-15, 8.9D-02, r^2= 6.1D-01 + MO Center= -2.4D-10, -5.6D-15, 8.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.900568 1 O dzz 13 -0.827378 1 O dyy @@ -186378,9 +187258,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.349274282619 0.000000000000 0.000000014939 - 0.000000000000 7.047720894132 0.000000000000 - 0.000000014939 0.000000000000 6.698446611513 + 0.349274282418 0.000000000000 0.000000014938 + 0.000000000000 7.047720892430 0.000000000000 + 0.000000014938 0.000000000000 6.698446610012 Mulliken analysis of the total density -------------------------------------- @@ -186396,17 +187276,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.429721 0.000000 0.565385 2 2 0 0 -1.381678 0.000000 6.646438 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.449282 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.337910 0.000000 0.344155 NWChem Property Module @@ -186421,19 +187301,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4297208558 A.U. + Dipole moment 0.4297208557 A.U. DMX 0.0000000046 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4297208558 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4297208557 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4297208558 A.U. + Total dipole 0.4297208557 A.U. - Dipole moment 1.0922497233 Debye(s) + Dipole moment 1.0922497230 Debye(s) DMX 0.0000000117 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0922497233 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0922497230 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.0922497233 DEBYE(S) + Total dipole 1.0922497230 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -186451,8 +187331,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -186466,7 +187346,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 105.4s + Forming initial guess at 204.7s Loading old vectors from job with title : @@ -186474,7 +187354,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 105.4s + Starting SCF solution at 204.7s @@ -186489,65 +187369,65 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8065867933 1.22D+00 7.23D-01 98.8 - 2 -75.9169177667 4.83D-01 1.98D-01 98.8 - 3 -75.9338568402 2.01D-01 9.27D-02 98.8 - 4 -75.9373532401 9.08D-03 4.48D-03 98.8 - 5 -75.9373626136 4.05D-05 2.14D-05 98.9 - 6 -75.9373626138 6.32D-08 3.57D-08 98.9 + 1 -75.8065867932 1.22D+00 7.23D-01 201.1 + 2 -75.9169177666 4.83D-01 1.98D-01 201.1 + 3 -75.9338568402 2.01D-01 9.27D-02 201.1 + 4 -75.9373532401 9.08D-03 4.48D-03 201.2 + 5 -75.9373626136 4.05D-05 2.14D-05 201.3 + 6 -75.9373626138 6.32D-08 3.57D-08 201.4 Final RHF results ------------------ - Total SCF energy = -75.937362613811 - One-electron energy = -121.480644958211 - Two-electron energy = 37.088100828446 - Nuclear repulsion energy = 8.455181515954 + Total SCF energy = -75.937362613803 + One-electron energy = -121.480644956521 + Two-electron energy = 37.088100827709 + Nuclear repulsion energy = 8.455181515009 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5977 - 2 -1.3321 - 3 -0.6415 - 4 -0.5737 - 5 -0.5074 - 6 0.1656 - 7 0.2641 - 8 0.9538 - 9 1.0127 - 10 1.1046 - 11 1.1569 - 12 1.3193 - 13 1.4507 - 14 2.0413 - 15 2.0612 + 1 -20.5977 + 2 -1.3321 + 3 -0.6415 + 4 -0.5737 + 5 -0.5074 + 6 0.1656 + 7 0.2641 + 8 0.9538 + 9 1.0127 + 10 1.1046 + 11 1.1569 + 12 1.3193 + 13 1.4507 + 14 2.0413 + 15 2.0612 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.332081D+00 - MO Center= 9.9D-10, 6.6D-15, -8.2D-02, r^2= 5.2D-01 + MO Center= 9.9D-10, 5.1D-15, -8.2D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468365 1 O s 6 0.457133 1 O s 1 -0.206982 1 O s Vector 3 Occ=2.000000D+00 E=-6.414517D-01 - MO Center= 5.8D-10, 1.4D-15, 3.3D-02, r^2= 8.6D-01 + MO Center= 5.8D-10, -1.4D-14, 3.3D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.465116 1 O pz 6 0.395503 1 O s 9 0.305783 1 O pz 2 0.216007 1 O s - 18 -0.201654 3 H s 16 -0.201654 2 H s + 16 -0.201654 2 H s 18 -0.201654 3 H s Vector 4 Occ=2.000000D+00 E=-5.736768D-01 - MO Center= -3.1D-09, 1.4D-14, -8.5D-02, r^2= 8.1D-01 + MO Center= -3.1D-09, 3.4D-15, -8.5D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.544501 1 O px 7 0.371055 1 O px @@ -186555,13 +187435,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.183018 2 H s 18 0.183018 3 H s Vector 5 Occ=2.000000D+00 E=-5.073519D-01 - MO Center= 3.2D-10, 6.6D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= 3.2D-10, 8.4D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647756 1 O py 8 0.502566 1 O py Vector 6 Occ=0.000000D+00 E= 1.656055D-01 - MO Center= -9.9D-09, -1.5D-14, -8.8D-01, r^2= 2.0D+00 + MO Center= -9.9D-09, 1.2D-15, -8.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.031922 1 O s 17 -0.842858 2 H s @@ -186569,14 +187449,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.327410 1 O pz Vector 7 Occ=0.000000D+00 E= 2.640674D-01 - MO Center= 1.1D-08, -1.5D-17, -7.8D-01, r^2= 2.2D+00 + MO Center= 1.1D-08, -2.6D-16, -7.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.461523 3 H s 17 -1.461523 2 H s + 17 -1.461523 2 H s 19 1.461523 3 H s 7 -0.647675 1 O px 3 -0.336948 1 O px Vector 8 Occ=0.000000D+00 E= 9.537783D-01 - MO Center= -3.6D-08, -7.4D-17, -5.4D-01, r^2= 1.6D+00 + MO Center= -3.6D-08, 9.9D-17, -5.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.015979 2 H s 19 -1.015979 3 H s @@ -186584,17 +187464,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.326325 1 O dxz 7 -0.201901 1 O px Vector 9 Occ=0.000000D+00 E= 1.012738D+00 - MO Center= 2.7D-08, -7.2D-15, -6.2D-01, r^2= 1.3D+00 + MO Center= 2.7D-08, -2.6D-14, -6.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.027434 1 O s 18 0.770389 3 H s - 16 0.770389 2 H s 19 -0.652872 3 H s - 17 -0.652872 2 H s 2 -0.566273 1 O s + 6 1.027434 1 O s 16 0.770389 2 H s + 18 0.770389 3 H s 17 -0.652872 2 H s + 19 -0.652872 3 H s 2 -0.566273 1 O s 5 0.439606 1 O pz 13 -0.266370 1 O dyy 10 -0.173175 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.104638D+00 - MO Center= 8.1D-10, -3.3D-13, 6.0D-01, r^2= 1.1D+00 + MO Center= 8.1D-10, -4.1D-13, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.153929 1 O s 2 -1.080402 1 O s @@ -186604,36 +187484,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.154965 3 H s Vector 11 Occ=0.000000D+00 E= 1.156928D+00 - MO Center= 2.6D-10, 2.5D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= 2.6D-10, 3.3D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040069 1 O py 4 -0.957317 1 O py Vector 12 Occ=0.000000D+00 E= 1.319294D+00 - MO Center= 2.2D-09, -1.4D-15, 1.2D-01, r^2= 1.4D+00 + MO Center= 2.2D-09, -1.1D-15, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.344570 1 O px 3 -0.992887 1 O px - 19 -0.867061 3 H s 17 0.867061 2 H s + 17 0.867061 2 H s 19 -0.867061 3 H s Vector 13 Occ=0.000000D+00 E= 1.450660D+00 - MO Center= 5.3D-10, 4.2D-14, -5.6D-02, r^2= 1.3D+00 + MO Center= 5.3D-10, 3.3D-14, -5.6D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.456441 1 O s 9 -1.471864 1 O pz 2 -0.987539 1 O s 5 0.674379 1 O pz - 15 -0.583106 1 O dzz 19 -0.453079 3 H s - 17 -0.453079 2 H s 16 -0.430479 2 H s + 15 -0.583106 1 O dzz 17 -0.453079 2 H s + 19 -0.453079 3 H s 16 -0.430479 2 H s 18 -0.430479 3 H s 10 -0.263870 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.041264D+00 - MO Center= 1.6D-10, -7.0D-15, 1.8D-01, r^2= 6.1D-01 + MO Center= 1.6D-10, -2.1D-15, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730478 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.061235D+00 - MO Center= 2.0D-10, 5.5D-16, 1.5D-01, r^2= 6.1D-01 + MO Center= 2.0D-10, -2.6D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.011156 1 O dxx 13 -0.572574 1 O dyy @@ -186642,13 +187522,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.329330660106 0.000000000000 -0.000000020484 - 0.000000000000 7.455243079773 0.000000000000 - -0.000000020484 0.000000000000 2.125912419667 + 5.329330660892 0.000000000000 -0.000000020483 + 0.000000000000 7.455243081404 0.000000000000 + -0.000000020483 0.000000000000 2.125912420512 Mulliken analysis of the total density -------------------------------------- @@ -186664,17 +187544,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.134873 0.000000 -0.565385 2 2 0 0 -4.591087 0.000000 2.109406 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.524620 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.335467 0.000000 4.795431 NWChem Property Module @@ -186687,18 +187567,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1348727215 A.U. DMX -0.0000000005 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1348727215 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1348727215 A.U. Dipole moment 2.8845805346 Debye(s) DMX -0.0000000012 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.8845805346 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8845805346 DEBYE(S) @@ -186719,8 +187599,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -186734,7 +187614,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 105.6s + Forming initial guess at 205.0s Loading old vectors from job with title : @@ -186742,7 +187622,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 105.6s + Starting SCF solution at 205.0s @@ -186757,63 +187637,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9531194697 1.19D-01 7.09D-02 99.0 - 2 -75.9546201697 3.03D-03 1.30D-03 99.0 - 3 -75.9546214587 1.85D-06 1.08D-06 99.0 - 4 -75.9546214587 2.04D-08 7.98D-09 99.1 + 1 -75.9531194697 1.19D-01 7.09D-02 201.4 + 2 -75.9546201697 3.03D-03 1.30D-03 201.5 + 3 -75.9546214587 1.85D-06 1.08D-06 201.6 + 4 -75.9546214587 2.04D-08 7.98D-09 201.7 Final RHF results ------------------ - Total SCF energy = -75.954621458693 - One-electron energy = -121.772660559820 - Two-electron energy = 37.225450382149 - Nuclear repulsion energy = 8.592588718978 + Total SCF energy = -75.954621458679 + One-electron energy = -121.772660558245 + Two-electron energy = 37.225450381459 + Nuclear repulsion energy = 8.592588718107 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5927 - 2 -1.3365 - 3 -0.6339 - 4 -0.5911 - 5 -0.5067 - 6 0.1743 - 7 0.2712 - 8 0.9427 - 9 1.0625 - 10 1.1131 - 11 1.1581 - 12 1.3281 - 13 1.4714 - 14 2.0418 - 15 2.0457 + 1 -20.5927 + 2 -1.3365 + 3 -0.6339 + 4 -0.5911 + 5 -0.5067 + 6 0.1743 + 7 0.2712 + 8 0.9427 + 9 1.0625 + 10 1.1131 + 11 1.1581 + 12 1.3281 + 13 1.4714 + 14 2.0418 + 15 2.0457 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.336505D+00 - MO Center= 9.1D-10, 6.5D-15, -8.3D-02, r^2= 5.1D-01 + MO Center= 9.1D-10, 4.6D-15, -8.3D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.468622 1 O s 6 0.453887 1 O s 1 -0.207085 1 O s Vector 3 Occ=2.000000D+00 E=-6.339403D-01 - MO Center= 1.2D-09, 1.8D-16, 7.2D-02, r^2= 8.2D-01 + MO Center= 1.2D-09, -1.5D-14, 7.2D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.482926 1 O pz 6 0.387396 1 O s 9 0.321866 1 O pz 2 0.210859 1 O s - 18 -0.189307 3 H s 16 -0.189307 2 H s + 16 -0.189307 2 H s 18 -0.189307 3 H s Vector 4 Occ=2.000000D+00 E=-5.910546D-01 - MO Center= -3.3D-09, 1.4D-14, -9.9D-02, r^2= 8.1D-01 + MO Center= -3.3D-09, 3.3D-15, -9.9D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.535208 1 O px 7 0.359265 1 O px @@ -186821,13 +187701,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.186782 2 H s 19 0.186782 3 H s Vector 5 Occ=2.000000D+00 E=-5.067023D-01 - MO Center= 2.6D-10, 6.7D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= 2.6D-10, 8.6D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646461 1 O py 8 0.503940 1 O py Vector 6 Occ=0.000000D+00 E= 1.743091D-01 - MO Center= -8.1D-09, -1.5D-14, -8.8D-01, r^2= 2.0D+00 + MO Center= -8.1D-09, 9.7D-16, -8.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.098268 1 O s 17 -0.879808 2 H s @@ -186835,14 +187715,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.307663 1 O pz Vector 7 Occ=0.000000D+00 E= 2.711828D-01 - MO Center= 8.9D-09, -1.3D-17, -7.5D-01, r^2= 2.3D+00 + MO Center= 8.9D-09, -2.6D-16, -7.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.435948 3 H s 17 -1.435948 2 H s + 17 -1.435948 2 H s 19 1.435948 3 H s 7 -0.679832 1 O px 3 -0.342138 1 O px Vector 8 Occ=0.000000D+00 E= 9.426748D-01 - MO Center= -1.7D-08, -6.7D-17, -4.7D-01, r^2= 1.6D+00 + MO Center= -1.7D-08, 2.1D-16, -4.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.939952 2 H s 19 -0.939952 3 H s @@ -186850,56 +187730,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.318606 1 O dxz 7 -0.253069 1 O px Vector 9 Occ=0.000000D+00 E= 1.062463D+00 - MO Center= 7.4D-09, -8.0D-15, -5.4D-01, r^2= 1.4D+00 + MO Center= 7.4D-09, -1.3D-14, -5.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.448565 1 O s 2 -0.784508 1 O s - 18 0.741143 3 H s 16 0.741143 2 H s - 19 -0.678528 3 H s 17 -0.678528 2 H s + 16 0.741143 2 H s 18 0.741143 3 H s + 17 -0.678528 2 H s 19 -0.678528 3 H s 5 0.357275 1 O pz 13 -0.348130 1 O dyy 10 -0.230280 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.113135D+00 - MO Center= 2.4D-09, -3.4D-13, 5.7D-01, r^2= 1.0D+00 + MO Center= 2.4D-09, -4.6D-13, 5.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.856555 1 O s 2 -0.920066 1 O s 5 -0.731080 1 O pz 9 0.503397 1 O pz 15 -0.403150 1 O dzz 10 -0.332099 1 O dxx - 13 -0.296242 1 O dyy 18 -0.190994 3 H s - 16 -0.190994 2 H s + 13 -0.296242 1 O dyy 16 -0.190994 2 H s + 18 -0.190994 3 H s Vector 11 Occ=0.000000D+00 E= 1.158133D+00 - MO Center= 2.1D-10, 2.6D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 2.1D-10, 3.7D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039414 1 O py 4 -0.958188 1 O py Vector 12 Occ=0.000000D+00 E= 1.328112D+00 - MO Center= 2.5D-09, -1.6D-15, 1.1D-01, r^2= 1.4D+00 + MO Center= 2.5D-09, -9.9D-16, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.365385 1 O px 3 -0.999247 1 O px - 19 -0.870938 3 H s 17 0.870938 2 H s + 17 0.870938 2 H s 19 -0.870938 3 H s Vector 13 Occ=0.000000D+00 E= 1.471408D+00 - MO Center= 1.6D-10, 4.1D-14, -7.9D-02, r^2= 1.3D+00 + MO Center= 1.6D-10, 3.3D-14, -7.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.609406 1 O s 9 -1.467470 1 O pz 2 -1.030409 1 O s 5 0.617350 1 O pz - 15 -0.601867 1 O dzz 19 -0.476451 3 H s - 17 -0.476451 2 H s 16 -0.475796 2 H s - 18 -0.475796 3 H s 10 -0.304301 1 O dxx + 15 -0.601867 1 O dzz 16 -0.475796 2 H s + 17 -0.476451 2 H s 18 -0.475796 3 H s + 19 -0.476451 3 H s 10 -0.304301 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.041844D+00 - MO Center= 8.8D-11, -1.2D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 8.8D-11, -2.8D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730456 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.045725D+00 - MO Center= 1.6D-10, -4.6D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.6D-10, -1.3D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.018749 1 O dxx 13 -0.485028 1 O dyy @@ -186908,13 +187788,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.829522101756 0.000000000000 -0.000000015943 - 0.000000000000 7.196022076152 0.000000000000 - -0.000000015943 0.000000000000 2.366499974396 + 4.829522102537 0.000000000000 -0.000000015941 + 0.000000000000 7.196022077601 0.000000000000 + -0.000000015941 0.000000000000 2.366499975064 Mulliken analysis of the total density -------------------------------------- @@ -186932,15 +187812,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.113568 0.000000 -0.492361 2 2 0 0 -4.401406 0.000000 2.348126 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.500844 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.486569 0.000000 4.340967 NWChem Property Module @@ -186953,18 +187833,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1135678590 A.U. DMX -0.0000000004 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1135678590 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1135678590 A.U. Dipole moment 2.8304285664 Debye(s) DMX -0.0000000010 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.8304285664 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8304285664 DEBYE(S) @@ -186985,8 +187865,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -187000,7 +187880,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 105.7s + Forming initial guess at 205.3s Loading old vectors from job with title : @@ -187008,7 +187888,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 105.7s + Starting SCF solution at 205.3s @@ -187023,63 +187903,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9688958996 1.11D-01 6.24D-02 99.1 - 2 -75.9700910785 1.01D-02 5.81D-03 99.1 - 3 -75.9701088862 4.27D-05 3.29D-05 99.2 - 4 -75.9701088864 7.37D-08 5.18D-08 99.2 + 1 -75.9688958995 1.11D-01 6.24D-02 201.7 + 2 -75.9700910785 1.01D-02 5.81D-03 201.8 + 3 -75.9701088862 4.27D-05 3.29D-05 201.8 + 4 -75.9701088864 7.37D-08 5.18D-08 201.9 Final RHF results ------------------ - Total SCF energy = -75.970108886442 - One-electron energy = -122.043618091447 - Two-electron energy = 37.353023906024 - Nuclear repulsion energy = 8.720485298981 + Total SCF energy = -75.970108886425 + One-electron energy = -122.043618090033 + Two-electron energy = 37.353023905401 + Nuclear repulsion energy = 8.720485298206 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5876 - 2 -1.3399 - 3 -0.6259 - 4 -0.6096 - 5 -0.5059 - 6 0.1825 - 7 0.2783 - 8 0.9384 - 9 1.0975 - 10 1.1274 - 11 1.1594 - 12 1.3368 - 13 1.4906 - 14 2.0282 - 15 2.0435 + 1 -20.5876 + 2 -1.3399 + 3 -0.6259 + 4 -0.6096 + 5 -0.5059 + 6 0.1825 + 7 0.2783 + 8 0.9384 + 9 1.0975 + 10 1.1274 + 11 1.1594 + 12 1.3368 + 13 1.4906 + 14 2.0282 + 15 2.0435 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.339867D+00 - MO Center= 7.7D-10, 6.3D-15, -8.2D-02, r^2= 5.1D-01 + MO Center= 7.7D-10, 4.2D-15, -8.2D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.469394 1 O s 6 0.450598 1 O s 1 -0.207312 1 O s Vector 3 Occ=2.000000D+00 E=-6.258693D-01 - MO Center= 3.1D-09, -1.0D-15, 1.0D-01, r^2= 7.9D-01 + MO Center= 3.1D-09, -1.7D-14, 1.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.498289 1 O pz 6 0.378598 1 O s 9 0.336643 1 O pz 2 0.205110 1 O s - 18 -0.178651 3 H s 16 -0.178651 2 H s + 16 -0.178651 2 H s 18 -0.178651 3 H s Vector 4 Occ=2.000000D+00 E=-6.095637D-01 - MO Center= -4.8D-09, 1.3D-14, -1.1D-01, r^2= 8.0D-01 + MO Center= -4.8D-09, 3.3D-15, -1.1D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.527675 1 O px 7 0.348540 1 O px @@ -187087,13 +187967,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.173651 2 H s 19 0.173651 3 H s Vector 5 Occ=2.000000D+00 E=-5.058944D-01 - MO Center= 2.0D-10, 6.8D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= 2.0D-10, 8.9D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645265 1 O py 8 0.505222 1 O py Vector 6 Occ=0.000000D+00 E= 1.824943D-01 - MO Center= -6.2D-09, -1.6D-14, -8.7D-01, r^2= 2.1D+00 + MO Center= -6.2D-09, 8.0D-16, -8.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.161140 1 O s 17 -0.913933 2 H s @@ -187101,14 +187981,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.289651 1 O pz Vector 7 Occ=0.000000D+00 E= 2.782516D-01 - MO Center= 6.8D-09, -2.0D-17, -7.3D-01, r^2= 2.3D+00 + MO Center= 6.8D-09, -2.7D-16, -7.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.418492 3 H s 17 -1.418492 2 H s + 17 -1.418492 2 H s 19 1.418492 3 H s 7 -0.709452 1 O px 3 -0.344599 1 O px Vector 8 Occ=0.000000D+00 E= 9.384200D-01 - MO Center= -1.0D-08, -6.2D-17, -4.0D-01, r^2= 1.6D+00 + MO Center= -1.0D-08, 8.1D-17, -4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.861965 2 H s 19 -0.861965 3 H s @@ -187116,57 +187996,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.312618 1 O dxz 7 -0.310344 1 O px Vector 9 Occ=0.000000D+00 E= 1.097510D+00 - MO Center= -5.2D-10, -8.0D-14, -1.5D-01, r^2= 1.8D+00 + MO Center= -5.2D-10, -6.0D-14, -1.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.127252 1 O s 2 -1.118466 1 O s - 19 -0.646792 3 H s 17 -0.646792 2 H s - 18 0.599463 3 H s 16 0.599463 2 H s + 17 -0.646792 2 H s 19 -0.646792 3 H s + 16 0.599463 2 H s 18 0.599463 3 H s 13 -0.454133 1 O dyy 10 -0.336297 1 O dxx 15 -0.254410 1 O dzz 9 0.252916 1 O pz Vector 10 Occ=0.000000D+00 E= 1.127421D+00 - MO Center= 5.0D-09, -2.9D-13, 2.0D-01, r^2= 1.1D+00 + MO Center= 5.0D-09, -4.9D-13, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.949070 1 O s 5 -0.850260 1 O pz - 9 0.515155 1 O pz 18 -0.458762 3 H s - 16 -0.458762 2 H s 2 -0.439721 1 O s - 15 -0.301661 1 O dzz 19 0.249507 3 H s - 17 0.249507 2 H s 10 -0.199137 1 O dxx + 9 0.515155 1 O pz 16 -0.458762 2 H s + 18 -0.458762 3 H s 2 -0.439721 1 O s + 15 -0.301661 1 O dzz 17 0.249507 2 H s + 19 0.249507 3 H s 10 -0.199137 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.159422D+00 - MO Center= 1.5D-10, 2.8D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= 1.5D-10, 4.5D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038818 1 O py 4 -0.958991 1 O py Vector 12 Occ=0.000000D+00 E= 1.336810D+00 - MO Center= 2.6D-09, -1.5D-15, 9.3D-02, r^2= 1.4D+00 + MO Center= 2.6D-09, -1.2D-15, 9.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.387405 1 O px 3 -1.005599 1 O px - 19 -0.876391 3 H s 17 0.876391 2 H s + 17 0.876391 2 H s 19 -0.876391 3 H s Vector 13 Occ=0.000000D+00 E= 1.490650D+00 - MO Center= -5.4D-11, 4.0D-14, -1.1D-01, r^2= 1.3D+00 + MO Center= -5.4D-11, 3.2D-14, -1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.752788 1 O s 9 -1.452331 1 O pz 2 -1.069142 1 O s 15 -0.603359 1 O dzz 5 0.563079 1 O pz 16 -0.516611 2 H s - 18 -0.516611 3 H s 19 -0.499848 3 H s - 17 -0.499848 2 H s 10 -0.358848 1 O dxx + 18 -0.516611 3 H s 17 -0.499848 2 H s + 19 -0.499848 3 H s 10 -0.358848 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.028226D+00 - MO Center= 1.2D-10, 3.7D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.2D-10, -6.2D-16, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.011353 1 O dxx 15 -0.581865 1 O dzz 13 -0.374619 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.043493D+00 - MO Center= 1.8D-11, -9.4D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.8D-11, -3.0D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730465 1 O dyz @@ -187174,13 +188054,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.354318678851 0.000000000000 -0.000000011537 - 0.000000000000 6.974299933764 0.000000000000 - -0.000000011537 0.000000000000 2.619981254913 + 4.354318679623 0.000000000000 -0.000000011536 + 0.000000000000 6.974299935002 0.000000000000 + -0.000000011536 0.000000000000 2.619981255380 Mulliken analysis of the total density -------------------------------------- @@ -187196,17 +188076,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.085447 0.000000 -0.419337 2 2 0 0 -4.199910 0.000000 2.599639 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.476080 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.641157 0.000000 3.909563 NWChem Property Module @@ -187219,21 +188099,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0854469067 A.U. + Dipole moment 1.0854469068 A.U. DMX -0.0000000004 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0854469067 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0854469068 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0854469067 A.U. + Total dipole 1.0854469068 A.U. - Dipole moment 2.7589516950 Debye(s) + Dipole moment 2.7589516951 Debye(s) DMX -0.0000000009 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7589516950 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.7589516951 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7589516950 DEBYE(S) + Total dipole 2.7589516951 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -187251,8 +188131,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -187266,7 +188146,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 105.9s + Forming initial guess at 205.6s Loading old vectors from job with title : @@ -187274,7 +188154,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 105.9s + Starting SCF solution at 205.6s @@ -187289,63 +188169,63 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9823726795 1.02D-01 5.27D-02 99.2 - 2 -75.9833406680 8.10D-03 4.76D-03 99.3 - 3 -75.9833515968 3.11D-05 2.28D-05 99.3 - 4 -75.9833515970 7.47D-08 5.38D-08 99.3 + 1 -75.9823726795 1.02D-01 5.27D-02 202.0 + 2 -75.9833406680 8.10D-03 4.76D-03 202.0 + 3 -75.9833515968 3.11D-05 2.28D-05 202.1 + 4 -75.9833515970 7.47D-08 5.38D-08 202.2 Final RHF results ------------------ - Total SCF energy = -75.983351596958 - One-electron energy = -122.287831337587 - Two-electron energy = 37.468786575660 - Nuclear repulsion energy = 8.835693164969 + Total SCF energy = -75.983351596961 + One-electron energy = -122.287831336776 + Two-electron energy = 37.468786575313 + Nuclear repulsion energy = 8.835693164501 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5825 - 2 -1.3421 - 3 -0.6286 - 4 -0.6171 - 5 -0.5049 - 6 0.1899 - 7 0.2848 - 8 0.9406 - 9 1.1127 - 10 1.1514 - 11 1.1608 - 12 1.3453 - 13 1.5034 - 14 2.0112 - 15 2.0462 + 1 -20.5825 + 2 -1.3421 + 3 -0.6286 + 4 -0.6171 + 5 -0.5049 + 6 0.1899 + 7 0.2848 + 8 0.9406 + 9 1.1127 + 10 1.1514 + 11 1.1608 + 12 1.3453 + 13 1.5034 + 14 2.0112 + 15 2.0462 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.342108D+00 - MO Center= 5.6D-10, 6.1D-15, -7.9D-02, r^2= 5.0D-01 + MO Center= 5.6D-10, 3.8D-15, -7.9D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.470529 1 O s 6 0.447469 1 O s 1 -0.207644 1 O s Vector 3 Occ=2.000000D+00 E=-6.285894D-01 - MO Center= 2.3D-09, 1.3D-14, -1.1D-01, r^2= 8.0D-01 + MO Center= 2.3D-09, 3.2D-15, -1.1D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.521648 1 O px 7 0.338864 1 O px - 18 0.210043 3 H s 16 -0.210043 2 H s - 19 0.160254 3 H s 17 -0.160254 2 H s + 16 -0.210043 2 H s 18 0.210043 3 H s + 17 -0.160254 2 H s 19 0.160254 3 H s Vector 4 Occ=2.000000D+00 E=-6.170628D-01 - MO Center= -3.5D-09, -3.4D-15, 1.3D-01, r^2= 7.6D-01 + MO Center= -3.5D-09, -2.3D-14, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.511638 1 O pz 6 0.369360 1 O s @@ -187353,13 +188233,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.169554 2 H s 18 -0.169554 3 H s Vector 5 Occ=2.000000D+00 E=-5.048795D-01 - MO Center= 1.3D-10, 7.1D-14, 1.2D-01, r^2= 6.0D-01 + MO Center= 1.3D-10, 9.5D-14, 1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644149 1 O py 8 0.506431 1 O py Vector 6 Occ=0.000000D+00 E= 1.898856D-01 - MO Center= -4.1D-09, -1.6D-14, -8.5D-01, r^2= 2.2D+00 + MO Center= -4.1D-09, 1.3D-15, -8.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.219633 1 O s 17 -0.945008 2 H s @@ -187367,14 +188247,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.273381 1 O pz Vector 7 Occ=0.000000D+00 E= 2.848142D-01 - MO Center= 4.6D-09, -2.0D-17, -7.1D-01, r^2= 2.4D+00 + MO Center= 4.6D-09, -2.4D-16, -7.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.406650 3 H s 17 -1.406650 2 H s + 17 -1.406650 2 H s 19 1.406650 3 H s 7 -0.736593 1 O px 3 -0.344841 1 O px Vector 8 Occ=0.000000D+00 E= 9.405885D-01 - MO Center= -6.0D-09, -8.0D-17, -3.3D-01, r^2= 1.6D+00 + MO Center= -6.0D-09, 1.1D-16, -3.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.826779 2 H s 18 -0.826779 3 H s @@ -187382,55 +188262,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.372232 1 O px 12 0.309035 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.112702D+00 - MO Center= -1.6D-09, -2.2D-13, 3.4D-01, r^2= 1.7D+00 + MO Center= -1.6D-09, -2.4D-13, 3.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.296797 1 O s 2 -1.187417 1 O s - 19 -0.497361 3 H s 17 -0.497361 2 H s + 17 -0.497361 2 H s 19 -0.497361 3 H s 9 0.469355 1 O pz 13 -0.454615 1 O dyy - 18 0.379985 3 H s 16 0.379985 2 H s + 16 0.379985 2 H s 18 0.379985 3 H s 10 -0.370272 1 O dxx 15 -0.355635 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.151368D+00 - MO Center= 3.4D-09, -2.9D-13, -2.6D-01, r^2= 1.1D+00 + MO Center= 3.4D-09, -7.7D-13, -2.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.808864 1 O pz 18 0.647288 3 H s - 16 0.647288 2 H s 19 -0.500321 3 H s - 17 -0.500321 2 H s 9 -0.426820 1 O pz + 5 0.808864 1 O pz 16 0.647288 2 H s + 18 0.647288 3 H s 17 -0.500321 2 H s + 19 -0.500321 3 H s 9 -0.426820 1 O pz Vector 11 Occ=0.000000D+00 E= 1.160799D+00 - MO Center= 9.6D-11, 4.2D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= 9.6D-11, 9.0D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038270 1 O py 4 -0.959737 1 O py Vector 12 Occ=0.000000D+00 E= 1.345330D+00 - MO Center= 2.3D-09, -1.5D-15, 8.2D-02, r^2= 1.4D+00 + MO Center= 2.3D-09, -1.2D-15, 8.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.410733 1 O px 3 -1.011885 1 O px - 19 -0.882394 3 H s 17 0.882394 2 H s + 17 0.882394 2 H s 19 -0.882394 3 H s Vector 13 Occ=0.000000D+00 E= 1.503444D+00 - MO Center= -1.1D-10, 4.0D-14, -1.6D-01, r^2= 1.3D+00 + MO Center= -1.1D-10, 3.0D-14, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.894540 1 O s 9 -1.427759 1 O pz 2 -1.109845 1 O s 15 -0.580783 1 O dzz 16 -0.545400 2 H s 18 -0.545400 3 H s - 19 -0.527617 3 H s 17 -0.527617 2 H s + 17 -0.527617 2 H s 19 -0.527617 3 H s 5 0.518677 1 O pz 10 -0.429519 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.011201D+00 - MO Center= 7.6D-11, 2.2D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= 7.6D-11, -3.0D-16, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.979539 1 O dxx 15 -0.695388 1 O dzz 13 -0.242058 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.046238D+00 - MO Center= -5.1D-11, -9.0D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -5.1D-11, -3.2D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730502 1 O dyz @@ -187438,13 +188318,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.903720391391 0.000000000000 -0.000000007268 - 0.000000000000 6.790076652607 0.000000000000 - -0.000000007268 0.000000000000 2.886356261217 + 3.903720391401 0.000000000000 -0.000000007267 + 0.000000000000 6.790076653327 0.000000000000 + -0.000000007267 0.000000000000 2.886356261926 Mulliken analysis of the total density -------------------------------------- @@ -187460,17 +188340,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.052475 0.000000 -0.346313 2 2 0 0 -3.991094 0.000000 2.863946 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.452034 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.796320 0.000000 3.501218 NWChem Property Module @@ -187483,18 +188363,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0524751072 A.U. + Dipole moment 1.0524751071 A.U. DMX -0.0000000003 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0524751072 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0524751071 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0524751072 A.U. + Total dipole 1.0524751071 A.U. Dipole moment 2.6751451064 Debye(s) DMX -0.0000000007 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.6751451064 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.6751451064 DEBYE(S) @@ -187515,8 +188395,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -187530,7 +188410,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 106.0s + Forming initial guess at 205.8s Loading old vectors from job with title : @@ -187538,7 +188418,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 106.0s + Starting SCF solution at 205.8s @@ -187553,62 +188433,62 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9932486116 9.42D-02 4.91D-02 99.4 - 2 -75.9940346941 6.61D-03 3.93D-03 99.4 - 3 -75.9940416366 2.40D-05 1.23D-05 99.4 - 4 -75.9940416366 6.39D-08 4.34D-08 99.5 + 1 -75.9932486116 9.42D-02 4.91D-02 202.2 + 2 -75.9940346942 6.61D-03 3.93D-03 202.3 + 3 -75.9940416366 2.40D-05 1.23D-05 202.4 + 4 -75.9940416366 6.39D-08 4.34D-08 202.5 Final RHF results ------------------ - Total SCF energy = -75.994041636614 - One-electron energy = -122.499874955684 - Two-electron energy = 37.570715631394 - Nuclear repulsion energy = 8.935117687676 + Total SCF energy = -75.994041636615 + One-electron energy = -122.499874955078 + Two-electron energy = 37.570715631134 + Nuclear repulsion energy = 8.935117687329 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5775 - 2 -1.3432 - 3 -0.6475 - 4 -0.6074 - 5 -0.5036 - 6 0.1963 - 7 0.2905 - 8 0.9489 - 9 1.1203 - 10 1.1623 - 11 1.1719 - 12 1.3536 - 13 1.5046 - 14 1.9989 - 15 2.0500 + 1 -20.5775 + 2 -1.3432 + 3 -0.6475 + 4 -0.6074 + 5 -0.5036 + 6 0.1963 + 7 0.2905 + 8 0.9489 + 9 1.1203 + 10 1.1623 + 11 1.1719 + 12 1.3536 + 13 1.5046 + 14 1.9989 + 15 2.0500 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.343174D+00 - MO Center= 2.8D-10, 5.8D-15, -7.5D-02, r^2= 5.0D-01 + MO Center= 2.8D-10, 3.1D-15, -7.5D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471870 1 O s 6 0.444806 1 O s 1 -0.208065 1 O s Vector 3 Occ=2.000000D+00 E=-6.475223D-01 - MO Center= -5.2D-12, 1.3D-14, -1.2D-01, r^2= 7.9D-01 + MO Center= -5.2D-12, 3.2D-15, -1.2D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.516844 1 O px 7 0.330187 1 O px - 18 0.216192 3 H s 16 -0.216192 2 H s + 16 -0.216192 2 H s 18 0.216192 3 H s Vector 4 Occ=2.000000D+00 E=-6.074356D-01 - MO Center= -5.1D-10, -3.2D-15, 1.4D-01, r^2= 7.4D-01 + MO Center= -5.1D-10, -2.2D-14, 1.4D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.523361 1 O pz 9 0.363174 1 O pz @@ -187616,13 +188496,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.161799 2 H s 18 -0.161799 3 H s Vector 5 Occ=2.000000D+00 E=-5.036265D-01 - MO Center= 5.8D-11, 7.1D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= 5.8D-11, 9.5D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643099 1 O py 8 0.507583 1 O py Vector 6 Occ=0.000000D+00 E= 1.962916D-01 - MO Center= -1.9D-09, -1.7D-14, -8.1D-01, r^2= 2.3D+00 + MO Center= -1.9D-09, 4.2D-16, -8.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.272652 1 O s 17 -0.972650 2 H s @@ -187630,14 +188510,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 -0.258796 1 O pz Vector 7 Occ=0.000000D+00 E= 2.905489D-01 - MO Center= 2.1D-09, -3.0D-17, -6.9D-01, r^2= 2.4D+00 + MO Center= 2.1D-09, -2.7D-16, -6.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.398324 3 H s 17 -1.398324 2 H s + 17 -1.398324 2 H s 19 1.398324 3 H s 7 -0.761380 1 O px 3 -0.343368 1 O px Vector 8 Occ=0.000000D+00 E= 9.489248D-01 - MO Center= -2.6D-09, -3.9D-17, -2.6D-01, r^2= 1.6D+00 + MO Center= -2.6D-09, 2.6D-17, -2.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.825434 2 H s 18 -0.825434 3 H s @@ -187645,56 +188525,56 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.436737 1 O px 12 0.308786 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.120332D+00 - MO Center= -6.8D-10, -2.5D-13, 4.7D-01, r^2= 1.5D+00 + MO Center= -6.8D-10, -2.9D-13, 4.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.193497 1 O s 2 -1.131468 1 O s 9 0.567640 1 O pz 5 -0.469204 1 O pz 13 -0.427154 1 O dyy 17 -0.424197 2 H s 19 -0.424197 3 H s 15 -0.367283 1 O dzz - 10 -0.352856 1 O dxx 18 0.305357 3 H s + 10 -0.352856 1 O dxx 16 0.305357 2 H s Vector 10 Occ=0.000000D+00 E= 1.162262D+00 - MO Center= 4.2D-11, 9.9D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= 4.2D-11, -1.6D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037758 1 O py 4 -0.960436 1 O py Vector 11 Occ=0.000000D+00 E= 1.171890D+00 - MO Center= 1.2D-09, 6.7D-14, -3.7D-01, r^2= 1.1D+00 + MO Center= 1.2D-09, 3.4D-13, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.756557 1 O pz 18 0.694019 3 H s - 16 0.694019 2 H s 17 -0.569810 2 H s + 5 0.756557 1 O pz 16 0.694019 2 H s + 18 0.694019 3 H s 17 -0.569810 2 H s 19 -0.569810 3 H s 6 0.469530 1 O s 9 -0.377318 1 O pz 2 -0.303434 1 O s 13 -0.196424 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.353582D+00 - MO Center= 1.3D-09, -1.4D-15, 7.2D-02, r^2= 1.4D+00 + MO Center= 1.3D-09, -1.2D-15, 7.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.435599 1 O px 3 -1.018022 1 O px - 19 -0.888153 3 H s 17 0.888153 2 H s + 17 0.888153 2 H s 19 -0.888153 3 H s Vector 13 Occ=0.000000D+00 E= 1.504550D+00 - MO Center= -6.5D-11, 4.1D-14, -2.2D-01, r^2= 1.3D+00 + MO Center= -6.5D-11, 3.2D-14, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.042848 1 O s 9 -1.393315 1 O pz - 2 -1.159684 1 O s 19 -0.564676 3 H s - 17 -0.564676 2 H s 16 -0.552073 2 H s + 2 -1.159684 1 O s 17 -0.564676 2 H s + 19 -0.564676 3 H s 16 -0.552073 2 H s 18 -0.552073 3 H s 15 -0.534152 1 O dzz 10 -0.509504 1 O dxx 5 0.490315 1 O pz Vector 14 Occ=0.000000D+00 E= 1.998929D+00 - MO Center= 3.3D-11, 1.2D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= 3.3D-11, -2.0D-16, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.916779 1 O dxx 15 -0.806378 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.050045D+00 - MO Center= -1.3D-10, -9.3D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.3D-10, -3.1D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730563 1 O dyz @@ -187702,13 +188582,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.477727239375 0.000000000000 -0.000000003135 - 0.000000000000 6.643352232683 0.000000000000 - -0.000000003135 0.000000000000 3.165624993308 + 3.477727239413 0.000000000000 -0.000000003134 + 0.000000000000 6.643352233204 0.000000000000 + -0.000000003134 0.000000000000 3.165624993791 Mulliken analysis of the total density -------------------------------------- @@ -187724,17 +188604,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 -0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.016041 0.000000 -0.273289 2 2 0 0 -3.778362 0.000000 3.141046 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.430124 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.950101 0.000000 3.115932 NWChem Property Module @@ -187747,18 +188627,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0160409717 A.U. + Dipole moment 1.0160409716 A.U. DMX -0.0000000001 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0160409717 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0160409716 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0160409717 A.U. + Total dipole 1.0160409716 A.U. Dipole moment 2.5825380712 Debye(s) DMX -0.0000000004 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.5825380712 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.5825380712 DEBYE(S) @@ -187779,8 +188659,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -187794,7 +188674,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 106.1s + Forming initial guess at 206.1s Loading old vectors from job with title : @@ -187802,7 +188682,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 106.1s + Starting SCF solution at 206.1s @@ -187817,148 +188697,148 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0013716331 8.73D-02 4.58D-02 99.5 - 2 -76.0020151936 5.68D-03 3.32D-03 99.5 - 3 -76.0020199847 2.72D-05 1.15D-05 99.6 - 4 -76.0020199848 9.21D-08 6.20D-08 99.6 + 1 -76.0013716331 8.73D-02 4.58D-02 202.5 + 2 -76.0020151936 5.68D-03 3.32D-03 202.6 + 3 -76.0020199847 2.72D-05 1.15D-05 202.7 + 4 -76.0020199848 9.21D-08 6.20D-08 202.7 Final RHF results ------------------ - Total SCF energy = -76.002019984777 - One-electron energy = -122.674875603141 - Two-electron energy = 37.656988257002 - Nuclear repulsion energy = 9.015867361363 + Total SCF energy = -76.002019984775 + One-electron energy = -122.674875602783 + Two-electron energy = 37.656988256848 + Nuclear repulsion energy = 9.015867361161 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5726 - 2 -1.3430 - 3 -0.6658 - 4 -0.5970 - 5 -0.5021 - 6 0.2016 - 7 0.2953 - 8 0.9633 - 9 1.1260 - 10 1.1638 - 11 1.1824 - 12 1.3615 - 13 1.4917 - 14 1.9956 - 15 2.0504 + 1 -20.5726 + 2 -1.3430 + 3 -0.6658 + 4 -0.5970 + 5 -0.5021 + 6 0.2016 + 7 0.2953 + 8 0.9633 + 9 1.1260 + 10 1.1638 + 11 1.1824 + 12 1.3615 + 13 1.4917 + 14 1.9956 + 15 2.0504 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.343020D+00 - MO Center= -8.5D-11, 5.4D-15, -7.0D-02, r^2= 5.0D-01 + MO Center= -8.5D-11, 2.4D-15, -7.0D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473267 1 O s 6 0.442934 1 O s 1 -0.208562 1 O s Vector 3 Occ=2.000000D+00 E=-6.657596D-01 - MO Center= 5.6D-11, 1.3D-14, -1.1D-01, r^2= 7.9D-01 + MO Center= 5.6D-11, 3.1D-15, -1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.512985 1 O px 7 0.322465 1 O px 16 -0.221297 2 H s 18 0.221297 3 H s Vector 4 Occ=2.000000D+00 E=-5.969754D-01 - MO Center= 9.3D-11, -3.2D-15, 1.6D-01, r^2= 7.2D-01 + MO Center= 9.3D-11, -2.1D-14, 1.6D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.533777 1 O pz 9 0.375441 1 O pz 6 0.349766 1 O s 2 0.184181 1 O s - 18 -0.155109 3 H s 16 -0.155109 2 H s + 16 -0.155109 2 H s 18 -0.155109 3 H s Vector 5 Occ=2.000000D+00 E=-5.021100D-01 - MO Center= -1.7D-11, 7.2D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.7D-11, 9.5D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642096 1 O py 8 0.508697 1 O py Vector 6 Occ=0.000000D+00 E= 2.015792D-01 - MO Center= 5.5D-10, -1.8D-14, -7.7D-01, r^2= 2.4D+00 + MO Center= 5.5D-10, -1.9D-16, -7.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.319085 1 O s 19 -0.996375 3 H s - 17 -0.996375 2 H s 9 -0.564542 1 O pz + 6 1.319085 1 O s 17 -0.996375 2 H s + 19 -0.996375 3 H s 9 -0.564542 1 O pz 5 -0.245782 1 O pz Vector 7 Occ=0.000000D+00 E= 2.952602D-01 - MO Center= -6.1D-10, -5.0D-17, -6.8D-01, r^2= 2.5D+00 + MO Center= -6.1D-10, -3.0D-16, -6.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.391847 2 H s 19 -1.391847 3 H s 7 0.784005 1 O px 3 0.340659 1 O px Vector 8 Occ=0.000000D+00 E= 9.632551D-01 - MO Center= 7.5D-10, -1.1D-16, -1.9D-01, r^2= 1.6D+00 + MO Center= 7.5D-10, 3.9D-19, -1.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.826915 3 H s 16 -0.826915 2 H s - 19 -0.631761 3 H s 17 0.631761 2 H s + 16 -0.826915 2 H s 18 0.826915 3 H s + 17 0.631761 2 H s 19 -0.631761 3 H s 7 -0.501136 1 O px 12 -0.312930 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.126041D+00 - MO Center= 2.0D-10, -2.6D-13, 4.9D-01, r^2= 1.4D+00 + MO Center= 2.0D-10, -3.0D-13, 4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.081584 1 O s 2 -1.079316 1 O s 9 0.630434 1 O pz 5 -0.520129 1 O pz - 13 -0.409550 1 O dyy 19 -0.402279 3 H s - 17 -0.402279 2 H s 15 -0.361882 1 O dzz + 13 -0.409550 1 O dyy 17 -0.402279 2 H s + 19 -0.402279 3 H s 15 -0.361882 1 O dzz 10 -0.327346 1 O dxx 16 0.303809 2 H s Vector 10 Occ=0.000000D+00 E= 1.163808D+00 - MO Center= -1.2D-11, 1.6D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.2D-11, 5.8D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037269 1 O py 4 -0.961103 1 O py Vector 11 Occ=0.000000D+00 E= 1.182431D+00 - MO Center= -3.1D-10, 9.8D-15, -3.7D-01, r^2= 1.1D+00 + MO Center= -3.1D-10, 1.3D-13, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.724714 1 O pz 16 0.718916 2 H s - 18 0.718916 3 H s 19 -0.574006 3 H s - 17 -0.574006 2 H s 6 0.495545 1 O s + 18 0.718916 3 H s 17 -0.574006 2 H s + 19 -0.574006 3 H s 6 0.495545 1 O s 9 -0.338044 1 O pz 2 -0.332645 1 O s 13 -0.212778 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.361471D+00 - MO Center= -4.1D-10, -1.5D-15, 6.5D-02, r^2= 1.4D+00 + MO Center= -4.1D-10, -1.1D-15, 6.5D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.462428 1 O px 3 -1.023888 1 O px 17 0.893006 2 H s 19 -0.893006 3 H s Vector 13 Occ=0.000000D+00 E= 1.491699D+00 - MO Center= 1.4D-11, 4.4D-14, -2.8D-01, r^2= 1.3D+00 + MO Center= 1.4D-11, 3.7D-14, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.199538 1 O s 9 -1.346327 1 O pz 2 -1.223515 1 O s 17 -0.614838 2 H s 19 -0.614838 3 H s 10 -0.581452 1 O dxx - 18 -0.525557 3 H s 16 -0.525557 2 H s + 16 -0.525557 2 H s 18 -0.525557 3 H s 5 0.481360 1 O pz 15 -0.476584 1 O dzz Vector 14 Occ=0.000000D+00 E= 1.995583D+00 - MO Center= -8.7D-12, 4.0D-17, 1.6D-01, r^2= 6.1D-01 + MO Center= -8.7D-12, -4.4D-16, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.899371 1 O dzz 10 -0.826594 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.050424D+00 - MO Center= 7.4D-11, -1.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 7.4D-11, -2.1D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -187966,13 +188846,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.076339222806 0.000000000000 0.000000000861 - 0.000000000000 6.534126673992 0.000000000000 - 0.000000000861 0.000000000000 3.457787451186 + 3.076339222867 0.000000000000 0.000000000862 + 0.000000000000 6.534126674287 0.000000000000 + 0.000000000862 0.000000000000 3.457787451420 Mulliken analysis of the total density -------------------------------------- @@ -187988,17 +188868,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.977059 0.000000 -0.200265 2 2 0 0 -3.563964 0.000000 3.430940 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.411489 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.101253 0.000000 2.753705 NWChem Property Module @@ -188011,18 +188891,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9770588605 A.U. DMX 0.0000000001 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9770588605 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9770588605 A.U. Dipole moment 2.4834546790 Debye(s) DMX 0.0000000001 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.4834546790 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.4834546790 DEBYE(S) @@ -188043,8 +188923,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -188058,7 +188938,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 106.3s + Forming initial guess at 206.4s Loading old vectors from job with title : @@ -188066,7 +188946,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 106.3s + Starting SCF solution at 206.4s @@ -188081,148 +188961,148 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0067127964 8.19D-02 4.11D-02 99.6 - 2 -76.0072488654 5.21D-03 2.92D-03 99.7 - 3 -76.0072525836 2.40D-05 1.03D-05 99.7 - 4 -76.0072525837 8.30D-08 5.70D-08 99.8 + 1 -76.0067127964 8.19D-02 4.11D-02 202.8 + 2 -76.0072488654 5.21D-03 2.92D-03 202.8 + 3 -76.0072525836 2.40D-05 1.03D-05 202.9 + 4 -76.0072525837 8.30D-08 5.70D-08 203.0 Final RHF results ------------------ - Total SCF energy = -76.007252583694 - One-electron energy = -122.808765513036 - Two-electron energy = 37.726123626500 - Nuclear repulsion energy = 9.075389302842 + Total SCF energy = -76.007252583692 + One-electron energy = -122.808765512972 + Two-electron energy = 37.726123626471 + Nuclear repulsion energy = 9.075389302810 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5679 - 2 -1.3416 - 3 -0.6827 - 4 -0.5857 - 5 -0.5003 - 6 0.2056 - 7 0.2989 - 8 0.9834 - 9 1.1304 - 10 1.1654 - 11 1.1811 - 12 1.3689 - 13 1.4684 - 14 2.0022 - 15 2.0438 + 1 -20.5679 + 2 -1.3416 + 3 -0.6827 + 4 -0.5857 + 5 -0.5003 + 6 0.2056 + 7 0.2989 + 8 0.9834 + 9 1.1304 + 10 1.1654 + 11 1.1811 + 12 1.3689 + 13 1.4684 + 14 2.0022 + 15 2.0438 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.341608D+00 - MO Center= -5.2D-10, 4.9D-15, -6.4D-02, r^2= 5.0D-01 + MO Center= -5.2D-10, 1.7D-15, -6.4D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474596 1 O s 6 0.442109 1 O s 1 -0.209116 1 O s Vector 3 Occ=2.000000D+00 E=-6.827158D-01 - MO Center= 4.6D-10, 1.3D-14, -1.1D-01, r^2= 7.8D-01 + MO Center= 4.6D-10, 3.1D-15, -1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.509808 1 O px 7 0.315675 1 O px 16 -0.225534 2 H s 18 0.225534 3 H s Vector 4 Occ=2.000000D+00 E=-5.857294D-01 - MO Center= 4.1D-10, -2.9D-15, 1.6D-01, r^2= 7.1D-01 + MO Center= 4.1D-10, -2.0D-14, 1.6D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.543146 1 O pz 9 0.387390 1 O pz 6 0.339211 1 O s 2 0.175994 1 O s Vector 5 Occ=2.000000D+00 E=-5.003036D-01 - MO Center= -9.7D-11, 7.2D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -9.7D-11, 9.5D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641121 1 O py 8 0.509792 1 O py Vector 6 Occ=0.000000D+00 E= 2.056446D-01 - MO Center= 3.2D-09, -1.9D-14, -7.3D-01, r^2= 2.4D+00 + MO Center= 3.2D-09, -7.6D-16, -7.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.357949 1 O s 19 -1.015667 3 H s - 17 -1.015667 2 H s 9 -0.542670 1 O pz + 6 1.357949 1 O s 17 -1.015667 2 H s + 19 -1.015667 3 H s 9 -0.542670 1 O pz 5 -0.234175 1 O pz Vector 7 Occ=0.000000D+00 E= 2.988631D-01 - MO Center= -3.6D-09, -5.3D-17, -6.5D-01, r^2= 2.6D+00 + MO Center= -3.6D-09, -3.1D-16, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.385981 2 H s 19 -1.385981 3 H s 7 0.804709 1 O px 3 0.337162 1 O px Vector 8 Occ=0.000000D+00 E= 9.833961D-01 - MO Center= 4.7D-09, -1.2D-16, -1.3D-01, r^2= 1.5D+00 + MO Center= 4.7D-09, -1.5D-16, -1.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.830827 3 H s 16 -0.830827 2 H s - 19 -0.563148 3 H s 17 0.563148 2 H s - 7 -0.561746 1 O px 12 -0.322458 1 O dxz + 16 -0.830827 2 H s 18 0.830827 3 H s + 7 -0.561746 1 O px 17 0.563148 2 H s + 19 -0.563148 3 H s 12 -0.322458 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.130371D+00 - MO Center= 1.3D-09, -2.2D-13, 4.4D-01, r^2= 1.4D+00 + MO Center= 1.3D-09, -2.5D-13, 4.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.965131 1 O s 2 -1.034530 1 O s 9 0.674570 1 O pz 5 -0.519673 1 O pz - 19 -0.417412 3 H s 17 -0.417412 2 H s + 17 -0.417412 2 H s 19 -0.417412 3 H s 13 -0.401655 1 O dyy 16 0.359736 2 H s 18 0.359736 3 H s 15 -0.351201 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.165442D+00 - MO Center= -6.4D-11, 8.9D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -6.4D-11, -8.4D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036792 1 O py 4 -0.961750 1 O py Vector 11 Occ=0.000000D+00 E= 1.181100D+00 - MO Center= -2.2D-09, 4.3D-14, -3.0D-01, r^2= 1.1D+00 + MO Center= -2.2D-09, 2.2D-13, -3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.730176 2 H s 18 0.730176 3 H s - 5 0.714440 1 O pz 19 -0.525985 3 H s - 17 -0.525985 2 H s 9 -0.311524 1 O pz + 5 0.714440 1 O pz 17 -0.525985 2 H s + 19 -0.525985 3 H s 9 -0.311524 1 O pz 6 0.249008 1 O s 2 -0.231308 1 O s 13 -0.180685 1 O dyy Vector 12 Occ=0.000000D+00 E= 1.368924D+00 - MO Center= -2.4D-09, -1.5D-15, 6.2D-02, r^2= 1.4D+00 + MO Center= -2.4D-09, -1.4D-15, 6.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.491942 1 O px 3 -1.029295 1 O px 17 0.896330 2 H s 19 -0.896330 3 H s Vector 13 Occ=0.000000D+00 E= 1.468384D+00 - MO Center= -3.2D-11, 4.8D-14, -3.4D-01, r^2= 1.3D+00 + MO Center= -3.2D-11, 4.5D-14, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.356883 1 O s 2 -1.300678 1 O s 9 -1.284348 1 O pz 17 -0.678261 2 H s 19 -0.678261 3 H s 10 -0.628086 1 O dxx - 5 0.490282 1 O pz 18 -0.460128 3 H s - 16 -0.460128 2 H s 15 -0.429075 1 O dzz + 5 0.490282 1 O pz 16 -0.460128 2 H s + 18 -0.460128 3 H s 15 -0.429075 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.002209D+00 - MO Center= -4.3D-11, -1.1D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -4.3D-11, -1.5D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.964396 1 O dzz 10 -0.722306 1 O dxx 13 -0.197819 1 O dyy 6 -0.164370 1 O s Vector 15 Occ=0.000000D+00 E= 2.043824D+00 - MO Center= 7.4D-11, -1.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 7.4D-11, -1.4D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -188230,13 +189110,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.699556341681 0.000000000000 0.000000004721 - 0.000000000000 6.462399976532 0.000000000000 - 0.000000004721 0.000000000000 3.762843634851 + 2.699556341762 0.000000000000 0.000000004721 + 0.000000000000 6.462399976576 0.000000000000 + 0.000000004721 0.000000000000 3.762843634813 Mulliken analysis of the total density -------------------------------------- @@ -188252,17 +189132,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.936055 0.000000 -0.127241 2 2 0 0 -3.349080 0.000000 3.733628 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.396995 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.249021 0.000000 2.414538 NWChem Property Module @@ -188275,18 +189155,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9360552973 A.U. + Dipole moment 0.9360552974 A.U. DMX 0.0000000003 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9360552973 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9360552974 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9360552973 A.U. + Total dipole 0.9360552974 A.U. Dipole moment 2.3792332294 Debye(s) DMX 0.0000000009 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.3792332294 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.3792332294 DEBYE(S) @@ -188307,8 +189187,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -188322,7 +189202,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 106.4s + Forming initial guess at 206.7s Loading old vectors from job with title : @@ -188330,7 +189210,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 106.4s + Starting SCF solution at 206.7s @@ -188345,95 +189225,95 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0093393878 7.83D-02 3.60D-02 99.8 - 2 -76.0098001621 4.96D-03 2.67D-03 99.8 - 3 -76.0098033320 2.09D-05 8.29D-06 99.8 - 4 -76.0098033320 6.70D-08 4.52D-08 99.9 + 1 -76.0093393878 7.83D-02 3.60D-02 203.1 + 2 -76.0098001621 4.96D-03 2.67D-03 203.1 + 3 -76.0098033320 2.09D-05 8.29D-06 203.2 + 4 -76.0098033320 6.70D-08 4.52D-08 203.3 Final RHF results ------------------ Total SCF energy = -76.009803332014 - One-electron energy = -122.898496696699 - Two-electron energy = 37.777087154629 - Nuclear repulsion energy = 9.111606210056 + One-electron energy = -122.898496696970 + Two-electron energy = 37.777087154740 + Nuclear repulsion energy = 9.111606210216 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5634 - 2 -1.3389 - 3 -0.6978 - 4 -0.5738 - 5 -0.4982 - 6 0.2084 - 7 0.3014 - 8 1.0091 - 9 1.1310 - 10 1.1672 - 11 1.1692 - 12 1.3759 - 13 1.4421 - 14 2.0163 - 15 2.0377 + 1 -20.5634 + 2 -1.3389 + 3 -0.6978 + 4 -0.5738 + 5 -0.4982 + 6 0.2084 + 7 0.3014 + 8 1.0091 + 9 1.1310 + 10 1.1672 + 11 1.1692 + 12 1.3759 + 13 1.4421 + 14 2.0163 + 15 2.0377 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.338912D+00 - MO Center= -1.0D-09, 4.1D-15, -5.7D-02, r^2= 5.1D-01 + MO Center= -1.0D-09, 3.2D-17, -5.7D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475769 1 O s 6 0.442455 1 O s 1 -0.209704 1 O s Vector 3 Occ=2.000000D+00 E=-6.978404D-01 - MO Center= 9.9D-10, 1.2D-14, -1.1D-01, r^2= 7.8D-01 + MO Center= 9.9D-10, 3.0D-15, -1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507079 1 O px 7 0.309833 1 O px 16 -0.229030 2 H s 18 0.229030 3 H s Vector 4 Occ=2.000000D+00 E=-5.737946D-01 - MO Center= 6.3D-10, 2.8D-16, 1.7D-01, r^2= 7.0D-01 + MO Center= 6.3D-10, -1.4D-14, 1.7D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551676 1 O pz 9 0.399240 1 O pz 6 0.327894 1 O s 2 0.167244 1 O s Vector 5 Occ=2.000000D+00 E=-4.981762D-01 - MO Center= -1.8D-10, 6.8D-14, 9.9D-02, r^2= 6.0D-01 + MO Center= -1.8D-10, 8.8D-14, 9.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640153 1 O py 8 0.510889 1 O py Vector 6 Occ=0.000000D+00 E= 2.083880D-01 - MO Center= 6.3D-09, -1.9D-14, -6.7D-01, r^2= 2.5D+00 + MO Center= 6.3D-09, -1.7D-15, -6.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.388484 1 O s 19 -1.030035 3 H s - 17 -1.030035 2 H s 9 -0.518416 1 O pz + 6 1.388484 1 O s 17 -1.030035 2 H s + 19 -1.030035 3 H s 9 -0.518416 1 O pz 5 -0.223753 1 O pz Vector 7 Occ=0.000000D+00 E= 3.013644D-01 - MO Center= -6.9D-09, -8.1D-17, -6.3D-01, r^2= 2.7D+00 + MO Center= -6.9D-09, -3.3D-16, -6.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.379865 2 H s 19 -1.379865 3 H s 7 0.823738 1 O px 3 0.333277 1 O px Vector 8 Occ=0.000000D+00 E= 1.009056D+00 - MO Center= 1.0D-08, -2.5D-16, -8.1D-02, r^2= 1.5D+00 + MO Center= 1.0D-08, -1.7D-16, -8.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.836861 3 H s 16 -0.836861 2 H s - 7 -0.613603 1 O px 19 -0.503249 3 H s - 17 0.503249 2 H s 12 -0.337988 1 O dxz + 16 -0.836861 2 H s 18 0.836861 3 H s + 7 -0.613603 1 O px 17 0.503249 2 H s + 19 -0.503249 3 H s 12 -0.337988 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.131048D+00 MO Center= 2.7D-09, -1.1D-13, 2.2D-01, r^2= 1.6D+00 @@ -188441,27 +189321,27 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ----- ------------ --------------- ----- ------------ --------------- 6 1.756643 1 O s 2 -0.967443 1 O s 9 0.673601 1 O pz 16 0.528182 2 H s - 18 0.528182 3 H s 19 -0.489549 3 H s - 17 -0.489549 2 H s 5 -0.409460 1 O pz + 18 0.528182 3 H s 17 -0.489549 2 H s + 19 -0.489549 3 H s 5 -0.409460 1 O pz 13 -0.400128 1 O dyy 15 -0.326852 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.167180D+00 - MO Center= -1.1D-10, -1.3D-12, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.1D-10, -3.3D-12, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036315 1 O py 4 -0.962392 1 O py Vector 11 Occ=0.000000D+00 E= 1.169168D+00 - MO Center= -6.3D-09, 1.3D-12, -7.0D-02, r^2= 1.1D+00 + MO Center= -6.3D-09, 3.3D-12, -7.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.766608 1 O pz 16 0.662945 2 H s - 18 0.662945 3 H s 19 -0.385902 3 H s - 17 -0.385902 2 H s 9 -0.383154 1 O pz + 18 0.662945 3 H s 17 -0.385902 2 H s + 19 -0.385902 3 H s 9 -0.383154 1 O pz 6 -0.363069 1 O s 10 0.227416 1 O dxx Vector 12 Occ=0.000000D+00 E= 1.375942D+00 - MO Center= -3.6D-09, -1.5D-15, 6.4D-02, r^2= 1.4D+00 + MO Center= -3.6D-09, -1.4D-15, 6.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.525299 1 O px 3 -1.033926 1 O px @@ -188475,17 +189355,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -1.206127 1 O pz 17 -0.747212 2 H s 19 -0.747212 3 H s 10 -0.644004 1 O dxx 5 0.508053 1 O pz 15 -0.404110 1 O dzz - 18 -0.363173 3 H s 16 -0.363173 2 H s + 16 -0.363173 2 H s 18 -0.363173 3 H s Vector 14 Occ=0.000000D+00 E= 2.016268D+00 - MO Center= -6.9D-11, -2.4D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -6.9D-11, -2.9D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001493 1 O dzz 10 -0.616730 1 O dxx 13 -0.325689 1 O dyy 6 -0.215403 1 O s Vector 15 Occ=0.000000D+00 E= 2.037676D+00 - MO Center= 3.8D-11, -1.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 3.8D-11, -1.2D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -188493,13 +189373,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.347378596001 0.000000000000 0.000000008444 - 0.000000000000 6.428172140305 0.000000000000 - 0.000000008444 0.000000000000 4.080793544304 + 2.347378596100 0.000000000000 0.000000008445 + 0.000000000000 6.428172140070 0.000000000000 + 0.000000008445 0.000000000000 4.080793543970 Mulliken analysis of the total density -------------------------------------- @@ -188515,17 +189395,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.893245 0.000000 -0.054217 2 2 0 0 -3.133988 0.000000 4.049109 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.387272 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.392947 0.000000 2.098429 NWChem Property Module @@ -188538,18 +189418,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.8932454814 A.U. DMX 0.0000000008 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8932454814 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8932454814 A.U. Dipole moment 2.2704207085 Debye(s) DMX 0.0000000019 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2704207085 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2704207085 DEBYE(S) @@ -188570,8 +189450,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -188585,7 +189465,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 106.6s + Forming initial guess at 206.9s Loading old vectors from job with title : @@ -188593,7 +189473,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 106.6s + Starting SCF solution at 206.9s @@ -188608,98 +189488,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0093878261 7.67D-02 3.23D-02 99.9 - 2 -76.0098035844 4.43D-03 2.43D-03 99.9 - 3 -76.0098060908 1.72D-05 6.51D-06 100.0 - 4 -76.0098060908 5.59D-08 3.86D-08 100.0 + 1 -76.0093878261 7.67D-02 3.23D-02 203.3 + 2 -76.0098035844 4.43D-03 2.43D-03 203.4 + 3 -76.0098060908 1.72D-05 6.51D-06 203.5 + 4 -76.0098060908 5.59D-08 3.86D-08 203.6 Final RHF results ------------------ Total SCF energy = -76.009806090836 - One-electron energy = -122.942203917263 - Two-electron energy = 37.809359675786 - Nuclear repulsion energy = 9.123038150641 + One-electron energy = -122.942203917936 + Two-electron energy = 37.809359676090 + Nuclear repulsion energy = 9.123038151010 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5592 - 2 -1.3349 - 3 -0.7106 - 4 -0.5613 - 5 -0.4957 - 6 0.2097 - 7 0.3028 - 8 1.0397 - 9 1.1172 - 10 1.1587 - 11 1.1691 - 12 1.3827 - 13 1.4190 - 14 2.0322 - 15 2.0340 + 1 -20.5592 + 2 -1.3349 + 3 -0.7106 + 4 -0.5613 + 5 -0.4957 + 6 0.2097 + 7 0.3028 + 8 1.0397 + 9 1.1172 + 10 1.1587 + 11 1.1691 + 12 1.3827 + 13 1.4190 + 14 2.0322 + 15 2.0340 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.334919D+00 - MO Center= -1.6D-09, 3.8D-15, -4.9D-02, r^2= 5.1D-01 + MO Center= -1.6D-09, -1.6D-16, -4.9D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476736 1 O s 6 0.443949 1 O s 1 -0.210300 1 O s Vector 3 Occ=2.000000D+00 E=-7.106393D-01 - MO Center= 1.6D-09, 1.2D-14, -1.0D-01, r^2= 7.8D-01 + MO Center= 1.6D-09, 3.0D-15, -1.0D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504585 1 O px 7 0.305001 1 O px 16 -0.231869 2 H s 18 0.231869 3 H s Vector 4 Occ=2.000000D+00 E=-5.613079D-01 - MO Center= 8.1D-10, -1.8D-16, 1.7D-01, r^2= 6.9D-01 + MO Center= 8.1D-10, -1.5D-14, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.559535 1 O pz 9 0.411149 1 O pz 6 0.315591 1 O s 2 0.157968 1 O s Vector 5 Occ=2.000000D+00 E=-4.956903D-01 - MO Center= -2.7D-10, 7.0D-14, 9.5D-02, r^2= 6.0D-01 + MO Center= -2.7D-10, 9.2D-14, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639171 1 O py 8 0.512007 1 O py Vector 6 Occ=0.000000D+00 E= 2.096970D-01 - MO Center= 9.7D-09, -1.9D-14, -6.1D-01, r^2= 2.6D+00 + MO Center= 9.7D-09, -1.8D-15, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.410201 1 O s 19 -1.039063 3 H s - 17 -1.039063 2 H s 9 -0.491865 1 O pz + 6 1.410201 1 O s 17 -1.039063 2 H s + 19 -1.039063 3 H s 9 -0.491865 1 O pz 5 -0.214241 1 O pz Vector 7 Occ=0.000000D+00 E= 3.028397D-01 - MO Center= -1.1D-08, -9.3D-17, -6.0D-01, r^2= 2.8D+00 + MO Center= -1.1D-08, -3.3D-16, -6.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.372926 2 H s 19 -1.372926 3 H s 7 0.841284 1 O px 3 0.329359 1 O px Vector 8 Occ=0.000000D+00 E= 1.039711D+00 - MO Center= 2.4D-08, -1.9D-16, -4.0D-02, r^2= 1.4D+00 + MO Center= 2.4D-08, -3.3D-16, -4.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.844804 3 H s 16 -0.844804 2 H s - 7 -0.649955 1 O px 19 -0.455925 3 H s - 17 0.455925 2 H s 12 -0.359363 1 O dxz + 16 -0.844804 2 H s 18 0.844804 3 H s + 7 -0.649955 1 O px 17 0.455925 2 H s + 19 -0.455925 3 H s 12 -0.359363 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.117214D+00 - MO Center= -5.4D-09, 5.5D-15, -2.5D-01, r^2= 1.5D+00 + MO Center= -5.4D-09, -1.0D-14, -2.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.104018 1 O s 16 0.788669 2 H s @@ -188709,7 +189589,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.238218 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.158676D+00 - MO Center= -8.6D-09, -6.6D-13, 4.1D-01, r^2= 1.0D+00 + MO Center= -8.6D-09, -1.1D-12, 4.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.202476 1 O s 5 -0.851885 1 O pz @@ -188718,36 +189598,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.318059 1 O dxx 15 -0.213395 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.169050D+00 - MO Center= -1.7D-10, 5.6D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.7D-10, 9.9D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035825 1 O py 4 -0.963043 1 O py Vector 12 Occ=0.000000D+00 E= 1.382676D+00 - MO Center= -1.3D-09, -1.5D-15, 7.2D-02, r^2= 1.4D+00 + MO Center= -1.3D-09, -1.4D-15, 7.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.564273 1 O px 3 -1.037177 1 O px 17 0.895365 2 H s 19 -0.895365 3 H s Vector 13 Occ=0.000000D+00 E= 1.418950D+00 - MO Center= -4.7D-09, 5.7D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= -4.7D-09, 6.2D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.585915 1 O s 2 -1.448372 1 O s 9 -1.114163 1 O pz 17 -0.807527 2 H s 19 -0.807526 3 H s 10 -0.636270 1 O dxx 5 0.520953 1 O pz 15 -0.399539 1 O dzz - 13 -0.316168 1 O dyy 18 -0.256269 3 H s + 13 -0.316168 1 O dyy 16 -0.256269 2 H s Vector 14 Occ=0.000000D+00 E= 2.032223D+00 - MO Center= -4.2D-12, -1.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -4.2D-12, -1.2D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.033951D+00 - MO Center= -9.7D-11, -3.3D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.7D-11, -4.4D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.016075 1 O dzz 10 -0.516163 1 O dxx @@ -188760,9 +189640,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.019805985767 0.000000000000 0.000000012032 - 0.000000000000 6.431443165311 0.000000000000 - 0.000000012032 0.000000000000 4.411637179544 + 2.019805985340 0.000000000000 0.000000012032 + 0.000000000000 6.431443164807 0.000000000000 + 0.000000012032 0.000000000000 4.411637179468 Mulliken analysis of the total density -------------------------------------- @@ -188778,17 +189658,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.848605 0.000000 0.018807 2 2 0 0 -2.918223 0.000000 4.377384 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.382744 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.532703 0.000000 1.805379 NWChem Property Module @@ -188805,17 +189685,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8486050353 A.U. DMX 0.0000000013 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8486050353 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8486050353 A.U. - Dipole moment 2.1569551547 Debye(s) + Dipole moment 2.1569551546 Debye(s) DMX 0.0000000032 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1569551547 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1569551546 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1569551547 DEBYE(S) + Total dipole 2.1569551546 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -188833,8 +189713,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -188848,7 +189728,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 106.7s + Forming initial guess at 207.2s Loading old vectors from job with title : @@ -188856,7 +189736,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 106.7s + Starting SCF solution at 207.2s @@ -188871,99 +189751,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0070374264 7.69D-02 3.86D-02 100.1 - 2 -76.0074365766 2.65D-03 1.68D-03 100.1 - 3 -76.0074376619 2.24D-06 1.36D-06 100.1 - 4 -76.0074376619 4.41D-08 1.99D-08 100.2 + 1 -76.0070374264 7.69D-02 3.86D-02 203.6 + 2 -76.0074365766 2.65D-03 1.68D-03 203.7 + 3 -76.0074376619 2.24D-06 1.36D-06 203.8 + 4 -76.0074376619 4.41D-08 1.99D-08 203.8 Final RHF results ------------------ - Total SCF energy = -76.007437661876 - One-electron energy = -122.939299406419 - Two-electron energy = 37.822968963235 - Nuclear repulsion energy = 9.108892781308 + Total SCF energy = -76.007437661879 + One-electron energy = -122.939299407409 + Two-electron energy = 37.822968963671 + Nuclear repulsion energy = 9.108892781859 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5551 - 2 -1.3296 - 3 -0.7207 - 4 -0.5484 - 5 -0.4928 - 6 0.2094 - 7 0.3034 - 8 1.0744 - 9 1.0837 - 10 1.1589 - 11 1.1711 - 12 1.3896 - 13 1.4007 - 14 2.0277 - 15 2.0522 + 1 -20.5551 + 2 -1.3296 + 3 -0.7207 + 4 -0.5484 + 5 -0.4928 + 6 0.2094 + 7 0.3034 + 8 1.0744 + 9 1.0837 + 10 1.1589 + 11 1.1711 + 12 1.3896 + 13 1.4007 + 14 2.0277 + 15 2.0522 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.329629D+00 - MO Center= -2.2D-09, 3.5D-15, -4.1D-02, r^2= 5.1D-01 + MO Center= -2.2D-09, -5.2D-16, -4.1D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477470 1 O s 6 0.446451 1 O s 1 -0.210877 1 O s Vector 3 Occ=2.000000D+00 E=-7.206982D-01 - MO Center= 2.2D-09, 1.2D-14, -9.2D-02, r^2= 7.9D-01 + MO Center= 2.2D-09, 3.0D-15, -9.2D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502134 1 O px 7 0.301281 1 O px 16 -0.234088 2 H s 18 0.234088 3 H s Vector 4 Occ=2.000000D+00 E=-5.484368D-01 - MO Center= 9.5D-10, -6.8D-17, 1.7D-01, r^2= 6.9D-01 + MO Center= 9.5D-10, -1.6D-14, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.566860 1 O pz 9 0.423196 1 O pz 6 0.302078 1 O s Vector 5 Occ=2.000000D+00 E=-4.928019D-01 - MO Center= -3.5D-10, 7.0D-14, 9.1D-02, r^2= 6.0D-01 + MO Center= -3.5D-10, 9.6D-14, 9.1D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638154 1 O py 8 0.513168 1 O py Vector 6 Occ=0.000000D+00 E= 2.094426D-01 - MO Center= 1.4D-08, -1.9D-14, -5.5D-01, r^2= 2.7D+00 + MO Center= 1.4D-08, -1.9D-15, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.422878 1 O s 19 -1.042444 3 H s - 17 -1.042444 2 H s 9 -0.463165 1 O pz + 6 1.422878 1 O s 17 -1.042444 2 H s + 19 -1.042444 3 H s 9 -0.463165 1 O pz 5 -0.205299 1 O pz Vector 7 Occ=0.000000D+00 E= 3.034094D-01 - MO Center= -1.5D-08, -8.6D-17, -5.7D-01, r^2= 2.9D+00 + MO Center= -1.5D-08, -3.2D-16, -5.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.364784 2 H s 19 -1.364784 3 H s 7 0.857432 1 O px 3 0.325705 1 O px Vector 8 Occ=0.000000D+00 E= 1.074448D+00 - MO Center= 2.3D-07, -2.3D-16, -1.2D-02, r^2= 1.4D+00 + MO Center= 2.3D-07, -3.2D-16, -1.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.854404 3 H s 16 -0.854403 2 H s - 7 -0.661422 1 O px 19 -0.426101 3 H s - 17 0.426101 2 H s 12 -0.385095 1 O dxz + 16 -0.854403 2 H s 18 0.854404 3 H s + 7 -0.661422 1 O px 17 0.426101 2 H s + 19 -0.426101 3 H s 12 -0.385095 1 O dxz 3 -0.155398 1 O px Vector 9 Occ=0.000000D+00 E= 1.083678D+00 - MO Center= -2.1D-07, 6.2D-15, -4.0D-01, r^2= 1.3D+00 + MO Center= -2.1D-07, -4.0D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.861734 2 H s 18 0.861733 3 H s @@ -188973,7 +189853,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.155013 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.158919D+00 - MO Center= -7.1D-09, -5.9D-13, 5.6D-01, r^2= 9.6D-01 + MO Center= -7.1D-09, -8.8D-13, 5.6D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.444315 1 O s 5 -0.849284 1 O pz @@ -188982,36 +189862,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.215407 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.171091D+00 - MO Center= -2.2D-10, 4.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.2D-10, 7.8D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035311 1 O py 4 -0.963718 1 O py Vector 12 Occ=0.000000D+00 E= 1.389552D+00 - MO Center= 2.3D-08, -1.7D-15, 8.8D-02, r^2= 1.4D+00 + MO Center= 2.3D-08, -1.4D-15, 8.8D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.611342 1 O px 3 -1.037822 1 O px - 19 -0.888606 3 H s 17 0.888606 2 H s + 17 0.888606 2 H s 19 -0.888606 3 H s Vector 13 Occ=0.000000D+00 E= 1.400688D+00 - MO Center= -3.1D-08, 6.1D-14, -4.1D-01, r^2= 1.4D+00 + MO Center= -3.1D-08, 6.9D-14, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.633273 1 O s 2 -1.496502 1 O s 9 -1.016260 1 O pz 17 -0.849715 2 H s 19 -0.849715 3 H s 10 -0.617722 1 O dxx 5 0.520273 1 O pz 15 -0.407062 1 O dzz - 13 -0.368834 1 O dyy 18 -0.161822 3 H s + 13 -0.368834 1 O dyy 16 -0.161822 2 H s Vector 14 Occ=0.000000D+00 E= 2.027717D+00 - MO Center= -4.8D-11, -1.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -4.8D-11, -1.3D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.052160D+00 - MO Center= -1.3D-10, -4.3D-15, 1.5D-01, r^2= 6.2D-01 + MO Center= -1.3D-10, -5.7D-15, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.014210 1 O dzz 13 -0.534868 1 O dyy @@ -189024,9 +189904,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.716838510978 0.000000000000 0.000000015482 - 0.000000000000 6.472213051548 0.000000000000 - 0.000000015482 0.000000000000 4.755374540571 + 1.716838510603 0.000000000000 0.000000015483 + 0.000000000000 6.472213050777 0.000000000000 + 0.000000015483 0.000000000000 4.755374540174 Mulliken analysis of the total density -------------------------------------- @@ -189045,14 +189925,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.801933 0.000000 0.091831 2 2 0 0 -2.700723 0.000000 4.718453 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.383659 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.667975 0.000000 1.535389 NWChem Property Module @@ -189069,17 +189949,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8019332339 A.U. DMX 0.0000000019 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8019332339 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8019332339 A.U. - Dipole moment 2.0383263716 Debye(s) + Dipole moment 2.0383263715 Debye(s) DMX 0.0000000049 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0383263716 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0383263715 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0383263716 DEBYE(S) + Total dipole 2.0383263715 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -189097,8 +189977,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -189112,7 +189992,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 106.9s + Forming initial guess at 207.5s Loading old vectors from job with title : @@ -189120,7 +190000,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 106.9s + Starting SCF solution at 207.5s @@ -189135,99 +190015,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0024872564 7.85D-02 4.00D-02 100.2 - 2 -76.0028920705 4.44D-03 1.88D-03 100.2 - 3 -76.0028942861 1.73D-05 6.96D-06 100.3 - 4 -76.0028942861 3.70D-08 2.20D-08 100.3 + 1 -76.0024872564 7.85D-02 4.00D-02 203.9 + 2 -76.0028920705 4.44D-03 1.88D-03 203.9 + 3 -76.0028942861 1.73D-05 6.96D-06 204.0 + 4 -76.0028942861 3.70D-08 2.20D-08 204.1 Final RHF results ------------------ - Total SCF energy = -76.002894286126 - One-electron energy = -122.890483606212 - Two-electron energy = 37.818478475018 - Nuclear repulsion energy = 9.069110845067 + Total SCF energy = -76.002894286132 + One-electron energy = -122.890483607532 + Two-electron energy = 37.818478475590 + Nuclear repulsion energy = 9.069110845810 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5512 - 2 -1.3231 - 3 -0.7277 - 4 -0.5354 - 5 -0.4895 - 6 0.2075 - 7 0.3032 - 8 1.0426 - 9 1.1117 - 10 1.1630 - 11 1.1734 - 12 1.3861 - 13 1.3975 - 14 2.0244 - 15 2.0691 + 1 -20.5512 + 2 -1.3231 + 3 -0.7277 + 4 -0.5354 + 5 -0.4895 + 6 0.2075 + 7 0.3032 + 8 1.0426 + 9 1.1117 + 10 1.1630 + 11 1.1734 + 12 1.3861 + 13 1.3975 + 14 2.0244 + 15 2.0691 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.323060D+00 - MO Center= -2.8D-09, 3.2D-15, -3.2D-02, r^2= 5.2D-01 + MO Center= -2.8D-09, -9.2D-16, -3.2D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477965 1 O s 6 0.449753 1 O s 1 -0.211415 1 O s Vector 3 Occ=2.000000D+00 E=-7.277015D-01 - MO Center= 2.9D-09, 1.2D-14, -8.3D-02, r^2= 7.9D-01 + MO Center= 2.9D-09, 3.0D-15, -8.3D-02, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499558 1 O px 7 0.298801 1 O px 16 -0.235691 2 H s 18 0.235691 3 H s Vector 4 Occ=2.000000D+00 E=-5.353693D-01 - MO Center= 1.1D-09, 3.5D-16, 1.7D-01, r^2= 6.8D-01 + MO Center= 1.1D-09, -1.7D-14, 1.7D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.573761 1 O pz 9 0.435381 1 O pz 6 0.287147 1 O s Vector 5 Occ=2.000000D+00 E=-4.894634D-01 - MO Center= -4.4D-10, 7.1D-14, 8.7D-02, r^2= 6.1D-01 + MO Center= -4.4D-10, 9.9D-14, 8.7D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637085 1 O py 8 0.514388 1 O py Vector 6 Occ=0.000000D+00 E= 2.074866D-01 - MO Center= 1.8D-08, -1.9D-14, -4.9D-01, r^2= 2.8D+00 + MO Center= 1.8D-08, -1.9D-15, -4.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.426524 1 O s 19 -1.040018 3 H s - 17 -1.040018 2 H s 9 -0.432459 1 O pz + 6 1.426524 1 O s 17 -1.040018 2 H s + 19 -1.040018 3 H s 9 -0.432459 1 O pz 5 -0.196536 1 O pz Vector 7 Occ=0.000000D+00 E= 3.032168D-01 - MO Center= -2.0D-08, -9.2D-17, -5.3D-01, r^2= 2.9D+00 + MO Center= -2.0D-08, -3.3D-16, -5.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.355163 2 H s 19 -1.355163 3 H s 7 0.872149 1 O px 3 0.322567 1 O px Vector 8 Occ=0.000000D+00 E= 1.042554D+00 - MO Center= 5.0D-08, -3.8D-15, -4.0D-01, r^2= 1.2D+00 + MO Center= 5.0D-08, -5.7D-14, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.864884 3 H s 16 0.864884 2 H s - 19 -0.493642 3 H s 17 -0.493642 2 H s + 16 0.864884 2 H s 18 0.864884 3 H s + 17 -0.493642 2 H s 19 -0.493642 3 H s 9 0.338110 1 O pz 2 -0.256326 1 O s 10 0.174476 1 O dxx 13 -0.174329 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.111706D+00 - MO Center= -2.8D-08, -8.2D-17, -1.0D-03, r^2= 1.4D+00 + MO Center= -2.8D-08, -3.3D-16, -1.0D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.864838 2 H s 18 -0.864838 3 H s @@ -189236,7 +190116,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.207324 1 O px Vector 10 Occ=0.000000D+00 E= 1.162978D+00 - MO Center= -7.7D-09, -6.0D-13, 5.6D-01, r^2= 9.8D-01 + MO Center= -7.7D-09, -8.7D-13, 5.6D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.430059 1 O s 5 -0.850049 1 O pz @@ -189245,36 +190125,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.230332 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.173351D+00 - MO Center= -2.7D-10, 5.0D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -2.7D-10, 7.9D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034764 1 O py 4 -0.964427 1 O py Vector 12 Occ=0.000000D+00 E= 1.386050D+00 - MO Center= 4.3D-08, 6.5D-14, -4.0D-01, r^2= 1.5D+00 + MO Center= 4.3D-08, 7.6D-14, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.651916 1 O s 2 -1.529067 1 O s - 9 -0.919557 1 O pz 19 -0.873749 3 H s - 17 -0.873748 2 H s 10 -0.598495 1 O dxx + 9 -0.919557 1 O pz 17 -0.873748 2 H s + 19 -0.873749 3 H s 10 -0.598495 1 O dxx 5 0.505750 1 O pz 15 -0.420116 1 O dzz 13 -0.406798 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.397509D+00 - MO Center= -5.2D-08, -1.7D-15, 1.2D-01, r^2= 1.4D+00 + MO Center= -5.2D-08, -1.6D-15, 1.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.669227 1 O px 3 -1.033323 1 O px 17 0.874436 2 H s 19 -0.874436 3 H s Vector 14 Occ=0.000000D+00 E= 2.024398D+00 - MO Center= -9.4D-11, -1.1D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -9.4D-11, -1.0D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.069095D+00 - MO Center= -1.8D-10, -4.6D-15, 1.4D-01, r^2= 6.2D-01 + MO Center= -1.8D-10, -6.8D-15, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001378 1 O dzz 13 -0.615451 1 O dyy @@ -189287,9 +190167,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.438476171633 0.000000000000 0.000000018797 - 0.000000000000 6.550481799018 0.000000000000 - 0.000000018797 0.000000000000 5.112005627385 + 1.438476171308 0.000000000000 0.000000018797 + 0.000000000000 6.550481797952 0.000000000000 + 0.000000018797 0.000000000000 5.112005626644 Mulliken analysis of the total density -------------------------------------- @@ -189305,17 +190185,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.752905 0.000000 0.164855 2 2 0 0 -2.479948 0.000000 5.072315 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.390101 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.798401 0.000000 1.288457 NWChem Property Module @@ -189330,19 +190210,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7529048410 A.U. + Dipole moment 0.7529048409 A.U. DMX 0.0000000027 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7529048410 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7529048409 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7529048410 A.U. + Total dipole 0.7529048409 A.U. - Dipole moment 1.9137076851 Debye(s) + Dipole moment 1.9137076850 Debye(s) DMX 0.0000000070 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9137076851 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9137076850 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9137076851 DEBYE(S) + Total dipole 1.9137076850 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -189360,8 +190240,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -189375,7 +190255,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 107.0s + Forming initial guess at 207.7s Loading old vectors from job with title : @@ -189383,7 +190263,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 107.0s + Starting SCF solution at 207.7s @@ -189398,99 +190278,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9959387439 8.09D-02 4.01D-02 100.3 - 2 -75.9963695463 6.03D-03 3.05D-03 100.4 - 3 -75.9963742165 2.21D-05 1.18D-05 100.4 - 4 -75.9963742165 4.37D-08 2.52D-08 100.4 + 1 -75.9959387439 8.09D-02 4.01D-02 204.1 + 2 -75.9963695463 6.03D-03 3.05D-03 204.2 + 3 -75.9963742165 2.21D-05 1.18D-05 204.3 + 4 -75.9963742165 4.37D-08 2.52D-08 204.4 Final RHF results ------------------ - Total SCF energy = -75.996374216506 - One-electron energy = -122.797666063517 - Two-electron energy = 37.796932097336 - Nuclear repulsion energy = 9.004359749675 + Total SCF energy = -75.996374216518 + One-electron energy = -122.797666065178 + Two-electron energy = 37.796932098047 + Nuclear repulsion energy = 9.004359750614 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5473 - 2 -1.3152 - 3 -0.7314 - 4 -0.5223 - 5 -0.4856 - 6 0.2037 - 7 0.3024 - 8 1.0009 - 9 1.1489 - 10 1.1680 - 11 1.1759 - 12 1.3733 - 13 1.4084 - 14 2.0225 - 15 2.0840 + 1 -20.5473 + 2 -1.3152 + 3 -0.7314 + 4 -0.5223 + 5 -0.4856 + 6 0.2037 + 7 0.3024 + 8 1.0009 + 9 1.1489 + 10 1.1680 + 11 1.1759 + 12 1.3733 + 13 1.4084 + 14 2.0225 + 15 2.0840 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.315244D+00 - MO Center= -3.4D-09, 2.9D-15, -2.3D-02, r^2= 5.2D-01 + MO Center= -3.4D-09, -1.3D-15, -2.3D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478226 1 O s 6 0.453636 1 O s 1 -0.211895 1 O s Vector 3 Occ=2.000000D+00 E=-7.314460D-01 - MO Center= 3.5D-09, 1.2D-14, -7.3D-02, r^2= 8.0D-01 + MO Center= 3.5D-09, 3.0D-15, -7.3D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496707 1 O px 7 0.297687 1 O px 16 -0.236664 2 H s 18 0.236664 3 H s Vector 4 Occ=2.000000D+00 E=-5.223032D-01 - MO Center= 1.1D-09, 1.0D-15, 1.6D-01, r^2= 6.8D-01 + MO Center= 1.1D-09, -1.7D-14, 1.6D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.580326 1 O pz 9 0.447627 1 O pz 6 0.270600 1 O s Vector 5 Occ=2.000000D+00 E=-4.856278D-01 - MO Center= -5.3D-10, 7.2D-14, 8.3D-02, r^2= 6.1D-01 + MO Center= -5.3D-10, 1.0D-13, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635948 1 O py 8 0.515680 1 O py Vector 6 Occ=0.000000D+00 E= 2.037029D-01 - MO Center= 2.3D-08, -1.9D-14, -4.3D-01, r^2= 2.8D+00 + MO Center= 2.3D-08, -1.8D-15, -4.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.421342 1 O s 19 -1.031822 3 H s - 17 -1.031822 2 H s 9 -0.399851 1 O pz + 6 1.421342 1 O s 17 -1.031822 2 H s + 19 -1.031822 3 H s 9 -0.399851 1 O pz 5 -0.187510 1 O pz Vector 7 Occ=0.000000D+00 E= 3.024085D-01 - MO Center= -2.5D-08, -1.0D-16, -4.8D-01, r^2= 3.0D+00 + MO Center= -2.5D-08, -3.4D-16, -4.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.343833 2 H s 19 -1.343833 3 H s 7 0.885290 1 O px 3 0.320149 1 O px Vector 8 Occ=0.000000D+00 E= 1.000904D+00 - MO Center= 3.5D-08, -9.4D-15, -3.8D-01, r^2= 1.3D+00 + MO Center= 3.5D-08, -6.5D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.854943 3 H s 16 0.854943 2 H s - 19 -0.486845 3 H s 17 -0.486845 2 H s + 16 0.854943 2 H s 18 0.854943 3 H s + 17 -0.486845 2 H s 19 -0.486845 3 H s 9 0.296312 1 O pz 10 0.203845 1 O dxx 2 -0.158621 1 O s Vector 9 Occ=0.000000D+00 E= 1.148910D+00 - MO Center= -2.0D-09, -9.2D-17, -8.3D-03, r^2= 1.4D+00 + MO Center= -2.0D-09, -1.9D-16, -8.3D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.873474 2 H s 18 -0.873474 3 H s @@ -189499,7 +190379,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.283958 1 O px Vector 10 Occ=0.000000D+00 E= 1.168023D+00 - MO Center= -1.5D-08, -6.7D-13, 5.4D-01, r^2= 1.0D+00 + MO Center= -1.5D-08, -9.8D-13, 5.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.356828 1 O s 5 -0.860175 1 O pz @@ -189508,36 +190388,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.225966 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.175884D+00 - MO Center= -3.2D-10, 5.7D-13, 9.6D-02, r^2= 1.1D+00 + MO Center= -3.2D-10, 8.8D-13, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034176 1 O py 4 -0.965179 1 O py Vector 12 Occ=0.000000D+00 E= 1.373306D+00 - MO Center= 1.5D-08, 7.0D-14, -3.8D-01, r^2= 1.6D+00 + MO Center= 1.5D-08, 8.4D-14, -3.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.655817 1 O s 2 -1.551924 1 O s - 19 -0.883659 3 H s 17 -0.883659 2 H s + 17 -0.883659 2 H s 19 -0.883659 3 H s 9 -0.826723 1 O pz 10 -0.583031 1 O dxx - 5 0.480729 1 O pz 15 -0.435099 1 O dzz - 13 -0.434284 1 O dyy + 5 0.480729 1 O pz 13 -0.434284 1 O dyy + 15 -0.435099 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.408358D+00 - MO Center= -2.5D-08, -2.0D-15, 1.6D-01, r^2= 1.4D+00 + MO Center= -2.5D-08, -2.2D-15, 1.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.738556 1 O px 3 -1.018730 1 O px 17 0.848105 2 H s 19 -0.848105 3 H s Vector 14 Occ=0.000000D+00 E= 2.022482D+00 - MO Center= -1.4D-10, -1.1D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -1.4D-10, -8.2D-16, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.084048D+00 - MO Center= -2.4D-10, -5.5D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -2.4D-10, -7.6D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.982351 1 O dzz 13 -0.680503 1 O dyy @@ -189550,9 +190430,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.184718967734 0.000000000000 0.000000021975 - 0.000000000000 6.666249407720 0.000000000000 - 0.000000021975 0.000000000000 5.481530439986 + 1.184718967456 0.000000000000 0.000000021975 + 0.000000000000 6.666249406333 0.000000000000 + 0.000000021975 0.000000000000 5.481530438878 Mulliken analysis of the total density -------------------------------------- @@ -189568,17 +190448,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.701115 0.000000 0.237879 2 2 0 0 -2.254030 0.000000 5.438970 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.401990 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.923527 0.000000 1.064585 NWChem Property Module @@ -189593,19 +190473,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7011149761 A.U. + Dipole moment 0.7011149760 A.U. DMX 0.0000000037 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7011149761 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7011149760 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7011149761 A.U. + Total dipole 0.7011149760 A.U. - Dipole moment 1.7820699839 Debye(s) + Dipole moment 1.7820699838 Debye(s) DMX 0.0000000094 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7820699839 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.7820699838 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7820699839 DEBYE(S) + Total dipole 1.7820699838 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -189623,8 +190503,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -189638,7 +190518,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 107.2s + Forming initial guess at 208.0s Loading old vectors from job with title : @@ -189646,7 +190526,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 107.2s + Starting SCF solution at 208.0s @@ -189661,98 +190541,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9875857539 8.37D-02 4.06D-02 100.5 - 2 -75.9880671329 2.07D-03 1.30D-03 100.5 - 3 -75.9880678529 1.56D-06 7.09D-07 100.6 - 4 -75.9880678529 7.49D-08 3.97D-08 100.6 + 1 -75.9875857539 8.37D-02 4.06D-02 204.4 + 2 -75.9880671329 2.07D-03 1.30D-03 204.5 + 3 -75.9880678529 1.56D-06 7.09D-07 204.6 + 4 -75.9880678529 7.49D-08 3.97D-08 204.6 Final RHF results ------------------ - Total SCF energy = -75.988067852884 - One-electron energy = -122.663799498877 - Two-electron energy = 37.759756108117 - Nuclear repulsion energy = 8.915975537875 + Total SCF energy = -75.988067852905 + One-electron energy = -122.663799500880 + Two-electron energy = 37.759756108966 + Nuclear repulsion energy = 8.915975539009 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5434 - 2 -1.3062 - 3 -0.7318 - 4 -0.5094 - 5 -0.4813 - 6 0.1980 - 7 0.3011 - 8 0.9621 - 9 1.1733 - 10 1.1787 - 11 1.1821 - 12 1.3613 - 13 1.4251 - 14 2.0221 - 15 2.0970 + 1 -20.5434 + 2 -1.3062 + 3 -0.7318 + 4 -0.5094 + 5 -0.4813 + 6 0.1980 + 7 0.3011 + 8 0.9621 + 9 1.1733 + 10 1.1787 + 11 1.1821 + 12 1.3613 + 13 1.4251 + 14 2.0221 + 15 2.0970 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.306231D+00 - MO Center= -3.9D-09, -8.9D-15, -1.3D-02, r^2= 5.2D-01 + MO Center= -3.9D-09, -1.1D-14, -1.3D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478259 1 O s 6 0.457920 1 O s 1 -0.212312 1 O s Vector 3 Occ=2.000000D+00 E=-7.318480D-01 - MO Center= 4.1D-09, 1.2D-14, -6.2D-02, r^2= 8.2D-01 + MO Center= 4.1D-09, 2.9D-15, -6.2D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493455 1 O px 7 0.298012 1 O px 16 -0.237002 2 H s 18 0.237002 3 H s Vector 4 Occ=2.000000D+00 E=-5.094362D-01 - MO Center= 1.1D-09, 8.5D-15, 1.6D-01, r^2= 6.8D-01 + MO Center= 1.1D-09, -2.1D-14, 1.6D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.586620 1 O pz 9 0.459792 1 O pz 6 0.252250 1 O s Vector 5 Occ=2.000000D+00 E=-4.812554D-01 - MO Center= -6.1D-10, 3.4D-14, 8.0D-02, r^2= 6.1D-01 + MO Center= -6.1D-10, 7.9D-14, 8.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634736 1 O py 8 0.517049 1 O py Vector 6 Occ=0.000000D+00 E= 1.980053D-01 - MO Center= 2.8D-08, -1.4D-14, -3.7D-01, r^2= 2.9D+00 + MO Center= 2.8D-08, 3.3D-15, -3.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.407696 1 O s 19 -1.018129 3 H s - 17 -1.018129 2 H s 9 -0.365405 1 O pz + 6 1.407696 1 O s 17 -1.018129 2 H s + 19 -1.018129 3 H s 9 -0.365405 1 O pz 5 -0.177752 1 O pz Vector 7 Occ=0.000000D+00 E= 3.011194D-01 - MO Center= -3.0D-08, -2.2D-16, -4.4D-01, r^2= 3.1D+00 + MO Center= -3.0D-08, -4.3D-16, -4.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.330581 2 H s 19 -1.330581 3 H s 7 0.896643 1 O px 3 0.318615 1 O px Vector 8 Occ=0.000000D+00 E= 9.621324D-01 - MO Center= 3.1D-08, -8.6D-15, -3.5D-01, r^2= 1.3D+00 + MO Center= 3.1D-08, -6.6D-14, -3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.842433 3 H s 16 0.842433 2 H s - 19 -0.498585 3 H s 17 -0.498585 2 H s + 16 0.842433 2 H s 18 0.842433 3 H s + 17 -0.498585 2 H s 19 -0.498585 3 H s 9 0.253668 1 O pz 10 0.218206 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.173349D+00 - MO Center= 2.5D-08, -4.2D-13, 5.1D-01, r^2= 1.0D+00 + MO Center= 2.5D-08, -9.9D-13, 5.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.261858 1 O s 9 0.880594 1 O pz @@ -189761,47 +190641,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.214215 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.178742D+00 - MO Center= -3.7D-10, 3.7D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= -3.7D-10, 9.5D-13, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033545 1 O py 4 -0.965980 1 O py Vector 11 Occ=0.000000D+00 E= 1.182144D+00 - MO Center= -3.5D-08, -3.9D-16, -3.2D-02, r^2= 1.4D+00 + MO Center= -3.5D-08, -4.1D-16, -3.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.874423 2 H s 18 -0.874423 3 H s - 19 0.498448 3 H s 17 -0.498448 2 H s + 17 -0.498448 2 H s 19 0.498448 3 H s 12 0.434206 1 O dxz 7 0.405088 1 O px 3 0.387909 1 O px Vector 12 Occ=0.000000D+00 E= 1.361304D+00 - MO Center= 3.7D-09, 5.4D-14, -3.5D-01, r^2= 1.6D+00 + MO Center= 3.7D-09, 6.7D-14, -3.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.651418 1 O s 2 -1.568779 1 O s 17 -0.883184 2 H s 19 -0.883184 3 H s 9 -0.737621 1 O pz 10 -0.572175 1 O dxx - 13 -0.454846 1 O dyy 15 -0.450167 1 O dzz - 5 0.448374 1 O pz + 13 -0.454846 1 O dyy 5 0.448374 1 O pz + 15 -0.450167 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.425104D+00 - MO Center= -1.6D-08, -2.0D-15, 2.1D-01, r^2= 1.3D+00 + MO Center= -1.6D-08, -2.5D-15, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.812136 1 O px 3 -0.986574 1 O px 17 0.803210 2 H s 19 -0.803210 3 H s - 12 0.235457 1 O dxz 18 -0.162884 3 H s - 16 0.162884 2 H s + 12 0.235457 1 O dxz 16 0.162884 2 H s + 18 -0.162884 3 H s Vector 14 Occ=0.000000D+00 E= 2.022145D+00 - MO Center= -1.9D-10, -1.1D-14, 9.4D-02, r^2= 6.1D-01 + MO Center= -1.9D-10, -7.5D-17, 9.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.097006D+00 - MO Center= -3.0D-10, -6.3D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -3.0D-10, -8.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.960964 1 O dzz 13 -0.731544 1 O dyy @@ -189814,9 +190694,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.955566899281 0.000000000000 0.000000025016 - 0.000000000000 6.819515877655 0.000000000000 - 0.000000025016 0.000000000000 5.863948978374 + 0.955566899045 0.000000000000 0.000000025016 + 0.000000000000 6.819515875920 0.000000000000 + 0.000000025016 0.000000000000 5.863948976875 Mulliken analysis of the total density -------------------------------------- @@ -189835,14 +190715,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.646124 0.000000 0.310902 2 2 0 0 -2.020980 0.000000 5.818420 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.419085 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.042788 0.000000 0.863771 NWChem Property Module @@ -189859,17 +190739,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6461240199 A.U. DMX 0.0000000049 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6461240199 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6461240199 A.U. - Dipole moment 1.6422958589 Debye(s) + Dipole moment 1.6422958588 Debye(s) DMX 0.0000000124 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.6422958589 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.6422958588 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6422958589 DEBYE(S) + Total dipole 1.6422958588 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -189887,8 +190767,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -189902,7 +190782,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 107.3s + Forming initial guess at 208.3s Loading old vectors from job with title : @@ -189910,7 +190790,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 107.3s + Starting SCF solution at 208.3s @@ -189925,98 +190805,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9776119849 8.67D-02 4.10D-02 100.6 - 2 -75.9781542286 2.42D-03 1.43D-03 100.6 - 3 -75.9781551918 2.07D-06 1.08D-06 100.7 - 4 -75.9781551918 2.17D-08 1.20D-08 100.7 + 1 -75.9776119849 8.67D-02 4.10D-02 204.7 + 2 -75.9781542286 2.42D-03 1.43D-03 204.8 + 3 -75.9781551918 2.07D-06 1.08D-06 204.9 + 4 -75.9781551918 2.17D-08 1.20D-08 204.9 Final RHF results ------------------ - Total SCF energy = -75.978155191804 - One-electron energy = -122.492641674434 - Two-electron energy = 37.708625547404 - Nuclear repulsion energy = 8.805860935225 + Total SCF energy = -75.978155191820 + One-electron energy = -122.492641676448 + Two-electron energy = 37.708625548285 + Nuclear repulsion energy = 8.805860936343 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5394 - 2 -1.2961 - 3 -0.7289 - 4 -0.4970 - 5 -0.4763 - 6 0.1904 - 7 0.2995 - 8 0.9279 - 9 1.1787 - 10 1.1820 - 11 1.2067 - 12 1.3495 - 13 1.4514 - 14 2.0235 - 15 2.1083 + 1 -20.5394 + 2 -1.2961 + 3 -0.7289 + 4 -0.4970 + 5 -0.4763 + 6 0.1904 + 7 0.2995 + 8 0.9279 + 9 1.1787 + 10 1.1820 + 11 1.2067 + 12 1.3495 + 13 1.4514 + 14 2.0235 + 15 2.1083 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.296091D+00 - MO Center= -4.4D-09, -9.0D-15, -4.0D-03, r^2= 5.3D-01 + MO Center= -4.4D-09, -1.2D-14, -4.0D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478078 1 O s 6 0.462483 1 O s 1 -0.212667 1 O s Vector 3 Occ=2.000000D+00 E=-7.289430D-01 - MO Center= 4.7D-09, 1.2D-14, -5.1D-02, r^2= 8.4D-01 + MO Center= 4.7D-09, 2.9D-15, -5.1D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489695 1 O px 7 0.299755 1 O px 16 -0.236717 2 H s 18 0.236717 3 H s Vector 4 Occ=2.000000D+00 E=-4.969570D-01 - MO Center= 1.1D-09, 8.7D-15, 1.5D-01, r^2= 6.7D-01 + MO Center= 1.1D-09, -2.4D-14, 1.5D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.592683 1 O pz 9 0.471685 1 O pz 6 0.231924 1 O s Vector 5 Occ=2.000000D+00 E=-4.763230D-01 - MO Center= -7.0D-10, 3.4D-14, 7.6D-02, r^2= 6.1D-01 + MO Center= -7.0D-10, 8.6D-14, 7.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633450 1 O py 8 0.518492 1 O py Vector 6 Occ=0.000000D+00 E= 1.903786D-01 - MO Center= 3.2D-08, -1.3D-14, -3.1D-01, r^2= 2.9D+00 + MO Center= 3.2D-08, 3.7D-15, -3.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.386111 1 O s 19 -0.999491 3 H s - 17 -0.999491 2 H s 9 -0.329166 1 O pz + 6 1.386111 1 O s 17 -0.999491 2 H s + 19 -0.999491 3 H s 9 -0.329166 1 O pz 5 -0.166789 1 O pz Vector 7 Occ=0.000000D+00 E= 2.994609D-01 - MO Center= -3.5D-08, -2.2D-16, -3.9D-01, r^2= 3.2D+00 + MO Center= -3.5D-08, -4.6D-16, -3.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.315209 2 H s 19 -1.315209 3 H s 7 0.905972 1 O px 3 0.318094 1 O px Vector 8 Occ=0.000000D+00 E= 9.279465D-01 - MO Center= 3.1D-08, -9.6D-15, -3.2D-01, r^2= 1.4D+00 + MO Center= 3.1D-08, -6.9D-14, -3.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.830395 3 H s 16 0.830395 2 H s - 19 -0.522667 3 H s 17 -0.522667 2 H s + 16 0.830395 2 H s 18 0.830395 3 H s + 17 -0.522667 2 H s 19 -0.522667 3 H s 10 0.225065 1 O dxx 9 0.210064 1 O pz Vector 9 Occ=0.000000D+00 E= 1.178707D+00 - MO Center= 5.6D-09, -5.7D-13, 4.7D-01, r^2= 1.0D+00 + MO Center= 5.6D-09, -1.4D-12, 4.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.154931 1 O s 9 0.908964 1 O pz @@ -190025,22 +190905,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.198594 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.181970D+00 - MO Center= -4.3D-10, 5.2D-13, 8.7D-02, r^2= 1.1D+00 + MO Center= -4.3D-10, 1.3D-12, 8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032870 1 O py 4 -0.966827 1 O py Vector 11 Occ=0.000000D+00 E= 1.206697D+00 - MO Center= -1.0D-08, -3.8D-16, -6.2D-02, r^2= 1.4D+00 + MO Center= -1.0D-08, -3.1D-16, -6.2D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.861073 2 H s 18 -0.861073 3 H s - 19 0.572521 3 H s 17 -0.572521 2 H s + 17 -0.572521 2 H s 19 0.572521 3 H s 3 0.506098 1 O px 12 0.409047 1 O dxz 7 0.202477 1 O px Vector 12 Occ=0.000000D+00 E= 1.349514D+00 - MO Center= -6.1D-09, 6.0D-14, -3.2D-01, r^2= 1.7D+00 + MO Center= -6.1D-09, 8.0D-14, -3.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.640725 1 O s 2 -1.581427 1 O s @@ -190050,22 +190930,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.410856 1 O pz Vector 13 Occ=0.000000D+00 E= 1.451375D+00 - MO Center= -9.9D-09, -2.4D-15, 2.6D-01, r^2= 1.3D+00 + MO Center= -9.9D-09, -3.3D-15, 2.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.871483 1 O px 3 -0.932867 1 O px 17 0.737468 2 H s 19 -0.737468 3 H s - 12 0.343600 1 O dxz 18 -0.281256 3 H s - 16 0.281256 2 H s + 12 0.343600 1 O dxz 16 0.281256 2 H s + 18 -0.281256 3 H s Vector 14 Occ=0.000000D+00 E= 2.023509D+00 - MO Center= -2.4D-10, -1.0D-14, 8.9D-02, r^2= 6.1D-01 + MO Center= -2.4D-10, 2.3D-16, 8.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.108290D+00 - MO Center= -3.7D-10, -6.9D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -3.7D-10, -9.7D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.939930 1 O dzz 13 -0.770708 1 O dyy @@ -190077,9 +190957,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.751019966272 0.000000000000 0.000000027921 - 0.000000000000 7.010281208822 0.000000000000 - 0.000000027921 0.000000000000 6.259261242550 + 0.751019965747 0.000000000000 0.000000027921 + 0.000000000000 7.010281207071 0.000000000000 + 0.000000027921 0.000000000000 6.259261241324 Mulliken analysis of the total density -------------------------------------- @@ -190095,17 +190975,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.587508 0.000000 0.383926 2 2 0 0 -1.778945 0.000000 6.210663 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.440987 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.155496 0.000000 0.686017 NWChem Property Module @@ -190120,19 +191000,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5875081115 A.U. + Dipole moment 0.5875081113 A.U. DMX 0.0000000062 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5875081115 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5875081113 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5875081115 A.U. + Total dipole 0.5875081113 A.U. - Dipole moment 1.4933079544 Debye(s) + Dipole moment 1.4933079541 Debye(s) DMX 0.0000000158 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4933079544 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.4933079541 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4933079544 DEBYE(S) + Total dipole 1.4933079541 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -190150,8 +191030,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -190165,7 +191045,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 107.5s + Forming initial guess at 208.6s Loading old vectors from job with title : @@ -190173,7 +191053,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 107.5s + Starting SCF solution at 208.6s @@ -190188,98 +191068,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9661938301 8.97D-02 4.12D-02 100.7 - 2 -75.9668074672 2.83D-03 1.61D-03 100.8 - 3 -75.9668087998 2.98D-06 1.65D-06 100.8 - 4 -75.9668087998 3.95D-08 2.08D-08 100.9 + 1 -75.9661938302 8.97D-02 4.12D-02 205.0 + 2 -75.9668074673 2.83D-03 1.61D-03 205.0 + 3 -75.9668087998 2.98D-06 1.65D-06 205.1 + 4 -75.9668087998 3.95D-08 2.08D-08 205.2 Final RHF results ------------------ - Total SCF energy = -75.966808799798 - One-electron energy = -122.288462768634 - Two-electron energy = 37.645301212182 - Nuclear repulsion energy = 8.676352756653 + Total SCF energy = -75.966808799824 + One-electron energy = -122.288462770909 + Two-electron energy = 37.645301213165 + Nuclear repulsion energy = 8.676352757919 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5353 - 2 -1.2849 - 3 -0.7229 - 4 -0.4850 - 5 -0.4708 - 6 0.1809 - 7 0.2975 - 8 0.8991 - 9 1.1840 - 10 1.1856 - 11 1.2193 - 12 1.3378 - 13 1.4891 - 14 2.0266 - 15 2.1183 + 1 -20.5353 + 2 -1.2849 + 3 -0.7229 + 4 -0.4850 + 5 -0.4708 + 6 0.1809 + 7 0.2975 + 8 0.8991 + 9 1.1840 + 10 1.1856 + 11 1.2193 + 12 1.3378 + 13 1.4891 + 14 2.0266 + 15 2.1183 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.284925D+00 - MO Center= -4.9D-09, -9.1D-15, 5.1D-03, r^2= 5.3D-01 + MO Center= -4.9D-09, -1.2D-14, 5.1D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477701 1 O s 6 0.467269 1 O s 1 -0.212969 1 O s Vector 3 Occ=2.000000D+00 E=-7.228785D-01 - MO Center= 5.2D-09, 1.2D-14, -3.9D-02, r^2= 8.6D-01 + MO Center= 5.2D-09, 2.9D-15, -3.9D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.485353 1 O px 7 0.302773 1 O px 16 -0.235853 2 H s 18 0.235853 3 H s Vector 4 Occ=2.000000D+00 E=-4.850379D-01 - MO Center= 9.7D-10, 9.0D-15, 1.4D-01, r^2= 6.7D-01 + MO Center= 9.7D-10, -2.8D-14, 1.4D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.598530 1 O pz 9 0.483079 1 O pz 6 0.209474 1 O s Vector 5 Occ=2.000000D+00 E=-4.708333D-01 - MO Center= -7.7D-10, 3.4D-14, 7.3D-02, r^2= 6.1D-01 + MO Center= -7.7D-10, 9.7D-14, 7.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632103 1 O py 8 0.519994 1 O py Vector 6 Occ=0.000000D+00 E= 1.809020D-01 - MO Center= 3.7D-08, -1.1D-14, -2.6D-01, r^2= 2.9D+00 + MO Center= 3.7D-08, 3.9D-15, -2.6D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.357278 1 O s 19 -0.976738 3 H s - 17 -0.976738 2 H s 9 -0.291205 1 O pz + 6 1.357278 1 O s 17 -0.976738 2 H s + 19 -0.976738 3 H s 9 -0.291205 1 O pz 5 -0.154172 1 O pz Vector 7 Occ=0.000000D+00 E= 2.975132D-01 - MO Center= -4.0D-08, -2.3D-16, -3.3D-01, r^2= 3.3D+00 + MO Center= -4.0D-08, -5.2D-16, -3.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.297540 2 H s 19 -1.297539 3 H s 7 0.913066 1 O px 3 0.318680 1 O px Vector 8 Occ=0.000000D+00 E= 8.990767D-01 - MO Center= 3.2D-08, -1.1D-14, -2.8D-01, r^2= 1.5D+00 + MO Center= 3.2D-08, -7.3D-14, -2.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.819874 3 H s 16 0.819874 2 H s - 19 -0.554067 3 H s 17 -0.554067 2 H s + 16 0.819874 2 H s 18 0.819874 3 H s + 17 -0.554067 2 H s 19 -0.554067 3 H s 10 0.228259 1 O dxx 9 0.167541 1 O pz Vector 9 Occ=0.000000D+00 E= 1.183991D+00 - MO Center= 2.8D-09, -9.2D-13, 4.3D-01, r^2= 1.0D+00 + MO Center= 2.8D-09, -2.4D-12, 4.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.039678 1 O s 9 0.934186 1 O pz @@ -190288,21 +191168,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.180457 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.185593D+00 - MO Center= -4.8D-10, 8.6D-13, 8.2D-02, r^2= 1.1D+00 + MO Center= -4.8D-10, 2.3D-12, 8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032159 1 O py 4 -0.967712 1 O py Vector 11 Occ=0.000000D+00 E= 1.219323D+00 - MO Center= -2.4D-09, -1.8D-16, -8.0D-02, r^2= 1.4D+00 + MO Center= -2.4D-09, -1.2D-16, -8.0D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.835576 2 H s 18 -0.835576 3 H s - 19 0.641400 3 H s 17 -0.641400 2 H s + 17 -0.641400 2 H s 19 0.641400 3 H s 3 0.609996 1 O px 12 0.357733 1 O dxz Vector 12 Occ=0.000000D+00 E= 1.337803D+00 - MO Center= -1.5D-08, 6.7D-14, -2.9D-01, r^2= 1.7D+00 + MO Center= -1.5D-08, 1.0D-13, -2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.624096 1 O s 2 -1.590666 1 O s @@ -190312,22 +191192,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.369577 1 O pz Vector 13 Occ=0.000000D+00 E= 1.489108D+00 - MO Center= -5.6D-09, -2.7D-15, 3.0D-01, r^2= 1.2D+00 + MO Center= -5.6D-09, -4.1D-15, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.902002 1 O px 3 -0.868348 1 O px 17 0.661374 2 H s 19 -0.661374 3 H s - 12 0.445458 1 O dxz 18 -0.397853 3 H s - 16 0.397853 2 H s + 12 0.445458 1 O dxz 16 0.397853 2 H s + 18 -0.397853 3 H s Vector 14 Occ=0.000000D+00 E= 2.026630D+00 - MO Center= -2.9D-10, -1.1D-14, 8.4D-02, r^2= 6.1D-01 + MO Center= -2.9D-10, 5.7D-16, 8.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.118315D+00 - MO Center= -4.4D-10, -6.8D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= -4.4D-10, -9.9D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.920898 1 O dzz 13 -0.800257 1 O dyy @@ -190339,9 +191219,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.571078168708 0.000000000000 0.000000030690 - 0.000000000000 7.238545401221 0.000000000000 - 0.000000030690 0.000000000000 6.667467232512 + 0.571078168261 0.000000000000 0.000000030690 + 0.000000000000 7.238545399133 0.000000000000 + 0.000000030690 0.000000000000 6.667467230871 Mulliken analysis of the total density -------------------------------------- @@ -190357,17 +191237,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.524912 0.000000 0.456950 2 2 0 0 -1.526529 0.000000 6.615699 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.467166 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.260852 0.000000 0.531322 NWChem Property Module @@ -190382,19 +191262,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5249119253 A.U. + Dipole moment 0.5249119251 A.U. DMX 0.0000000077 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5249119253 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5249119251 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5249119253 A.U. + Total dipole 0.5249119251 A.U. - Dipole moment 1.3342031167 Debye(s) + Dipole moment 1.3342031164 Debye(s) DMX 0.0000000196 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3342031167 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.3342031164 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3342031167 DEBYE(S) + Total dipole 1.3342031164 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -190412,8 +191292,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -190427,7 +191307,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 107.6s + Forming initial guess at 208.9s Loading old vectors from job with title : @@ -190435,7 +191315,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 107.6s + Starting SCF solution at 208.9s @@ -190450,121 +191330,121 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9535061048 9.23D-02 4.14D-02 100.9 - 2 -75.9541980193 3.32D-03 1.78D-03 100.9 - 3 -75.9541998110 4.03D-06 2.50D-06 101.0 - 4 -75.9541998110 7.58D-08 4.28D-08 101.0 + 1 -75.9535061049 9.23D-02 4.14D-02 205.2 + 2 -75.9541980193 3.32D-03 1.78D-03 205.3 + 3 -75.9541998110 4.03D-06 2.50D-06 205.4 + 4 -75.9541998110 7.58D-08 4.28D-08 205.5 Final RHF results ------------------ - Total SCF energy = -75.954199810998 - One-electron energy = -122.055722301484 - Two-electron energy = 37.571447794662 - Nuclear repulsion energy = 8.530074695824 + Total SCF energy = -75.954199811039 + One-electron energy = -122.055722304007 + Two-electron energy = 37.571447795739 + Nuclear repulsion energy = 8.530074697229 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5310 - 2 -1.2729 - 3 -0.7139 - 4 -0.4738 - 5 -0.4648 - 6 0.1698 - 7 0.2953 - 8 0.8757 - 9 1.1892 - 10 1.1896 - 11 1.2201 - 12 1.3262 - 13 1.5366 - 14 2.0315 - 15 2.1275 + 1 -20.5310 + 2 -1.2729 + 3 -0.7139 + 4 -0.4738 + 5 -0.4648 + 6 0.1698 + 7 0.2953 + 8 0.8757 + 9 1.1892 + 10 1.1896 + 11 1.2201 + 12 1.3262 + 13 1.5366 + 14 2.0315 + 15 2.1275 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.272867D+00 - MO Center= -5.2D-09, -9.2D-15, 1.4D-02, r^2= 5.4D-01 + MO Center= -5.2D-09, -1.3D-14, 1.4D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477156 1 O s 6 0.472270 1 O s 1 -0.213236 1 O s Vector 3 Occ=2.000000D+00 E=-7.139038D-01 - MO Center= 5.7D-09, 1.2D-14, -2.7D-02, r^2= 8.8D-01 + MO Center= 5.7D-09, 2.9D-15, -2.7D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.480383 1 O px 7 0.306791 1 O px 16 -0.234482 2 H s 18 0.234482 3 H s Vector 4 Occ=2.000000D+00 E=-4.738314D-01 - MO Center= 7.6D-10, 9.8D-15, 1.3D-01, r^2= 6.6D-01 + MO Center= 7.6D-10, -3.3D-14, 1.3D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.604144 1 O pz 9 0.493729 1 O pz 6 0.184782 1 O s Vector 5 Occ=2.000000D+00 E=-4.648269D-01 - MO Center= -8.5D-10, 3.5D-14, 6.9D-02, r^2= 6.1D-01 + MO Center= -8.5D-10, 1.1D-13, 6.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.630720 1 O py 8 0.521525 1 O py Vector 6 Occ=0.000000D+00 E= 1.697583D-01 - MO Center= 4.1D-08, -1.0D-14, -2.1D-01, r^2= 2.9D+00 + MO Center= 4.1D-08, 4.2D-15, -2.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.322051 1 O s 19 -0.950919 3 H s - 17 -0.950919 2 H s 9 -0.251646 1 O pz + 6 1.322051 1 O s 17 -0.950919 2 H s + 19 -0.950919 3 H s 9 -0.251646 1 O pz Vector 7 Occ=0.000000D+00 E= 2.953202D-01 - MO Center= -4.4D-08, -2.5D-16, -2.7D-01, r^2= 3.3D+00 + MO Center= -4.4D-08, -6.2D-16, -2.7D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.277430 2 H s 19 -1.277430 3 H s 7 0.917766 1 O px 3 0.320434 1 O px Vector 8 Occ=0.000000D+00 E= 8.756518D-01 - MO Center= 3.5D-08, -1.2D-14, -2.4D-01, r^2= 1.7D+00 + MO Center= 3.5D-08, -8.0D-14, -2.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.811239 3 H s 16 0.811239 2 H s - 19 -0.588986 3 H s 17 -0.588986 2 H s + 16 0.811239 2 H s 18 0.811239 3 H s + 17 -0.588986 2 H s 19 -0.588986 3 H s 10 0.229764 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.189153D+00 - MO Center= 1.6D-09, -2.5D-12, 3.9D-01, r^2= 1.1D+00 + MO Center= 1.6D-09, -6.9D-12, 3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.956561 1 O pz 5 -0.920778 1 O pz 6 0.917855 1 O s 2 -0.451894 1 O s - 15 -0.169847 1 O dzz 13 -0.160432 1 O dyy - 10 -0.160175 1 O dxx + 15 -0.169847 1 O dzz 10 -0.160175 1 O dxx + 13 -0.160432 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.189609D+00 - MO Center= -5.4D-10, 2.4D-12, 7.8D-02, r^2= 1.1D+00 + MO Center= -5.4D-10, 6.8D-12, 7.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031426 1 O py 4 -0.968617 1 O py Vector 11 Occ=0.000000D+00 E= 1.220054D+00 - MO Center= 2.3D-09, -8.4D-17, -8.0D-02, r^2= 1.5D+00 + MO Center= 2.3D-09, -1.3D-16, -8.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.809771 2 H s 18 -0.809771 3 H s - 19 0.689240 3 H s 17 -0.689240 2 H s + 17 -0.689240 2 H s 19 0.689240 3 H s 3 0.679771 1 O px 12 0.293938 1 O dxz 7 -0.160646 1 O px Vector 12 Occ=0.000000D+00 E= 1.326241D+00 - MO Center= -2.1D-08, 7.8D-14, -2.5D-01, r^2= 1.8D+00 + MO Center= -2.1D-08, 1.4D-13, -2.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.601521 1 O s 2 -1.596870 1 O s @@ -190574,7 +191454,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.325441 1 O pz Vector 13 Occ=0.000000D+00 E= 1.536641D+00 - MO Center= -2.7D-09, -3.3D-15, 3.2D-01, r^2= 1.2D+00 + MO Center= -2.7D-09, -5.2D-15, 3.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.911121 1 O px 3 -0.813507 1 O px @@ -190583,13 +191463,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.494056 3 H s Vector 14 Occ=0.000000D+00 E= 2.031486D+00 - MO Center= -3.4D-10, -1.1D-14, 7.9D-02, r^2= 6.1D-01 + MO Center= -3.4D-10, 8.8D-16, 7.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.127460D+00 - MO Center= -5.0D-10, -6.2D-15, 9.2D-02, r^2= 6.1D-01 + MO Center= -5.0D-10, -1.2D-14, 9.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.904680 1 O dzz 13 -0.822233 1 O dyy @@ -190601,9 +191481,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.415741506590 0.000000000000 0.000000033323 - 0.000000000000 7.504308454852 0.000000000000 - 0.000000033323 0.000000000000 7.088566948262 + 0.415741506218 0.000000000000 0.000000033322 + 0.000000000000 7.504308452400 0.000000000000 + 0.000000033322 0.000000000000 7.088566946182 Mulliken analysis of the total density -------------------------------------- @@ -190619,17 +191499,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.458100 0.000000 0.529974 2 2 0 0 -1.263154 0.000000 7.033530 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.497006 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.357974 0.000000 0.399686 NWChem Property Module @@ -190644,19 +191524,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4581002042 A.U. + Dipole moment 0.4581002041 A.U. DMX 0.0000000094 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4581002042 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4581002041 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4581002042 A.U. + Total dipole 0.4581002041 A.U. - Dipole moment 1.1643833771 Debye(s) + Dipole moment 1.1643833767 Debye(s) DMX 0.0000000240 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1643833771 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1643833767 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.1643833771 DEBYE(S) + Total dipole 1.1643833767 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -190674,8 +191554,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -190689,7 +191569,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 107.8s + Forming initial guess at 209.1s Loading old vectors from job with title : @@ -190697,7 +191577,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 107.8s + Starting SCF solution at 209.1s @@ -190712,57 +191592,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8170002220 1.12D+00 6.52D-01 101.0 - 2 -75.9134463169 4.58D-01 1.87D-01 101.0 - 3 -75.9292156532 1.98D-01 8.84D-02 101.1 - 4 -75.9327814485 1.01D-02 4.78D-03 101.1 - 5 -75.9327926527 6.02D-05 2.95D-05 101.1 - 6 -75.9327926531 2.42D-08 1.52D-08 101.2 + 1 -75.8170002219 1.12D+00 6.52D-01 205.5 + 2 -75.9134463168 4.58D-01 1.87D-01 205.6 + 3 -75.9292156532 1.98D-01 8.84D-02 205.6 + 4 -75.9327814484 1.01D-02 4.78D-03 205.7 + 5 -75.9327926527 6.02D-05 2.95D-05 205.7 + 6 -75.9327926531 2.42D-08 1.52D-08 205.9 Final RHF results ------------------ - Total SCF energy = -75.932792653104 - One-electron energy = -121.008816998054 - Two-electron energy = 36.881086135786 - Nuclear repulsion energy = 8.194938209164 + Total SCF energy = -75.932792653084 + One-electron energy = -121.008816996091 + Two-electron energy = 36.881086134928 + Nuclear repulsion energy = 8.194938208078 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6035 - 2 -1.3160 - 3 -0.6301 - 4 -0.5674 - 5 -0.5064 - 6 0.1600 - 7 0.2504 - 8 0.9399 - 9 0.9970 - 10 1.1009 - 11 1.1565 - 12 1.3123 - 13 1.4657 - 14 2.0484 - 15 2.0632 + 1 -20.6035 + 2 -1.3160 + 3 -0.6301 + 4 -0.5674 + 5 -0.5064 + 6 0.1600 + 7 0.2504 + 8 0.9399 + 9 0.9970 + 10 1.1009 + 11 1.1565 + 12 1.3123 + 13 1.4657 + 14 2.0484 + 15 2.0632 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.315951D+00 - MO Center= -1.4D-10, -6.8D-15, -6.2D-02, r^2= 5.2D-01 + MO Center= -1.4D-10, -1.1D-14, -6.2D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472962 1 O s 6 0.470979 1 O s 1 -0.209296 1 O s Vector 3 Occ=2.000000D+00 E=-6.300716D-01 - MO Center= -1.4D-10, 1.2D-14, 4.0D-03, r^2= 9.0D-01 + MO Center= -1.4D-10, -1.3D-14, 4.0D-03, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.462774 1 O pz 6 0.376121 1 O s @@ -190770,44 +191650,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.199842 2 H s 18 -0.199842 3 H s Vector 4 Occ=2.000000D+00 E=-5.674222D-01 - MO Center= 5.0D-10, 1.4D-14, -9.2D-02, r^2= 8.4D-01 + MO Center= 5.0D-10, 3.2D-15, -9.2D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.539951 1 O px 7 0.372204 1 O px - 19 0.200412 3 H s 17 -0.200412 2 H s - 18 0.181439 3 H s 16 -0.181439 2 H s + 17 -0.200412 2 H s 19 0.200412 3 H s + 16 -0.181439 2 H s 18 0.181439 3 H s Vector 5 Occ=2.000000D+00 E=-5.063729D-01 - MO Center= -4.3D-11, 2.7D-14, 1.4D-01, r^2= 5.9D-01 + MO Center= -4.3D-11, 8.4D-14, 1.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649228 1 O py 8 0.501069 1 O py Vector 6 Occ=0.000000D+00 E= 1.600413D-01 - MO Center= 1.5D-09, -1.4D-14, -8.6D-01, r^2= 2.0D+00 + MO Center= 1.5D-09, 9.1D-15, -8.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.978659 1 O s 19 -0.820240 3 H s - 17 -0.820240 2 H s 9 -0.643659 1 O pz + 6 0.978659 1 O s 17 -0.820240 2 H s + 19 -0.820240 3 H s 9 -0.643659 1 O pz 5 -0.338476 1 O pz Vector 7 Occ=0.000000D+00 E= 2.503530D-01 - MO Center= -1.6D-09, -2.1D-16, -7.7D-01, r^2= 2.2D+00 + MO Center= -1.6D-09, -7.4D-16, -7.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.362353 2 H s 19 -1.362353 3 H s 7 0.632272 1 O px 3 0.343629 1 O px Vector 8 Occ=0.000000D+00 E= 9.399273D-01 - MO Center= 4.9D-09, -1.3D-16, -6.0D-01, r^2= 1.6D+00 + MO Center= 4.9D-09, -2.0D-17, -6.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.049602 3 H s 17 -1.049602 2 H s - 18 -0.849610 3 H s 16 0.849610 2 H s + 17 -1.049602 2 H s 19 1.049602 3 H s + 16 0.849610 2 H s 18 -0.849610 3 H s 12 0.321741 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.969999D-01 - MO Center= -3.8D-09, -6.8D-15, -6.7D-01, r^2= 1.3D+00 + MO Center= -3.8D-09, -4.1D-14, -6.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.018537 1 O s 16 0.765435 2 H s @@ -190817,46 +191697,46 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.156901 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.100940D+00 - MO Center= -2.5D-11, -1.4D-13, 6.0D-01, r^2= 1.1D+00 + MO Center= -2.5D-11, -3.7D-13, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.202055 1 O s 2 -1.112212 1 O s 5 -0.602829 1 O pz 15 -0.430619 1 O dzz 9 0.425033 1 O pz 10 -0.387538 1 O dxx - 13 -0.376653 1 O dyy 19 -0.172363 3 H s - 17 -0.172363 2 H s + 13 -0.376653 1 O dyy 17 -0.172363 2 H s + 19 -0.172363 3 H s Vector 11 Occ=0.000000D+00 E= 1.156508D+00 - MO Center= -3.7D-11, 1.1D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -3.7D-11, 3.3D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040850 1 O py 4 -0.956321 1 O py Vector 12 Occ=0.000000D+00 E= 1.312292D+00 - MO Center= -3.1D-10, -1.2D-15, 1.4D-01, r^2= 1.3D+00 + MO Center= -3.1D-10, -9.5D-16, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.335094 1 O px 3 -0.990242 1 O px 17 0.784026 2 H s 19 -0.784026 3 H s Vector 13 Occ=0.000000D+00 E= 1.465715D+00 - MO Center= -5.1D-12, 2.2D-14, -4.0D-02, r^2= 1.3D+00 + MO Center= -5.2D-12, 1.8D-14, -4.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.321941 1 O s 9 -1.435153 1 O pz 2 -0.948247 1 O s 5 0.682431 1 O pz - 15 -0.587716 1 O dzz 18 -0.444233 3 H s - 16 -0.444233 2 H s 17 -0.402400 2 H s + 15 -0.587716 1 O dzz 16 -0.444233 2 H s + 18 -0.444233 3 H s 17 -0.402400 2 H s 19 -0.402400 3 H s 10 -0.261288 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.048394D+00 - MO Center= -2.1D-11, -1.0D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -2.1D-11, -6.3D-15, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730638 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.063228D+00 - MO Center= -2.7D-11, 3.6D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -2.7D-11, -1.5D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.013357 1 O dxx 13 -0.552014 1 O dyy @@ -190865,13 +191745,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.580556695354 0.000000000000 0.000000002896 - 0.000000000000 7.928657623484 0.000000000000 - 0.000000002896 0.000000000000 2.348100928130 + 5.580556696249 0.000000000000 0.000000002898 + 0.000000000000 7.928657625539 0.000000000000 + 0.000000002898 0.000000000000 2.348100929291 Mulliken analysis of the total density -------------------------------------- @@ -190887,15 +191767,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.134183 0.000000 -0.600796 2 2 0 0 -4.563444 0.000000 2.329870 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.572102 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.326920 0.000000 5.024111 @@ -190910,18 +191790,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.1341826247 A.U. + Dipole moment 1.1341826246 A.U. DMX 0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1341826247 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1341826246 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.1341826247 A.U. + Total dipole 1.1341826246 A.U. Dipole moment 2.8828264702 Debye(s) DMX 0.0000000001 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.8828264702 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8828264702 DEBYE(S) @@ -190942,8 +191822,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -190957,7 +191837,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 108.0s + Forming initial guess at 209.5s Loading old vectors from job with title : @@ -190965,7 +191845,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 108.0s + Starting SCF solution at 209.5s @@ -190980,55 +191860,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9484036346 1.10D-01 6.52D-02 101.2 - 2 -75.9497594873 3.09D-03 1.32D-03 101.2 - 3 -75.9497606808 2.63D-06 1.44D-06 101.3 - 4 -75.9497606808 3.80D-08 1.75D-08 101.3 + 1 -75.9484036346 1.10D-01 6.52D-02 205.9 + 2 -75.9497594873 3.09D-03 1.32D-03 206.0 + 3 -75.9497606808 2.63D-06 1.44D-06 206.1 + 4 -75.9497606808 3.80D-08 1.75D-08 206.1 Final RHF results ------------------ - Total SCF energy = -75.949760680849 - One-electron energy = -121.280121854467 - Two-electron energy = 37.009303815678 - Nuclear repulsion energy = 8.321057357940 + Total SCF energy = -75.949760680826 + One-electron energy = -121.280121852599 + Two-electron energy = 37.009303814858 + Nuclear repulsion energy = 8.321057356915 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5988 - 2 -1.3198 - 3 -0.6233 - 4 -0.5833 - 5 -0.5055 - 6 0.1686 - 7 0.2578 - 8 0.9307 - 9 1.0402 - 10 1.1084 - 11 1.1577 - 12 1.3205 - 13 1.4848 - 14 2.0488 - 15 2.0492 + 1 -20.5988 + 2 -1.3198 + 3 -0.6233 + 4 -0.5833 + 5 -0.5055 + 6 0.1686 + 7 0.2578 + 8 0.9307 + 9 1.0402 + 10 1.1084 + 11 1.1577 + 12 1.3205 + 13 1.4848 + 14 2.0488 + 15 2.0492 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.319845D+00 - MO Center= -4.0D-10, -6.8D-15, -6.3D-02, r^2= 5.2D-01 + MO Center= -4.0D-10, -1.3D-14, -6.3D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472724 1 O s 6 0.468232 1 O s 1 -0.209251 1 O s Vector 3 Occ=2.000000D+00 E=-6.232757D-01 - MO Center= -8.0D-10, 4.4D-15, 4.4D-02, r^2= 8.6D-01 + MO Center= -8.0D-10, -1.2D-14, 4.4D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.480235 1 O pz 6 0.369293 1 O s @@ -191036,44 +191916,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.188308 2 H s 18 -0.188308 3 H s Vector 4 Occ=2.000000D+00 E=-5.832716D-01 - MO Center= 1.7D-09, 1.3D-14, -1.1D-01, r^2= 8.4D-01 + MO Center= 1.7D-09, 3.2D-15, -1.1D-01, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.530481 1 O px 7 0.360989 1 O px - 18 0.191724 3 H s 16 -0.191724 2 H s - 19 0.189940 3 H s 17 -0.189940 2 H s + 16 -0.191724 2 H s 18 0.191724 3 H s + 17 -0.189940 2 H s 19 0.189940 3 H s Vector 5 Occ=2.000000D+00 E=-5.055420D-01 - MO Center= -1.1D-10, 4.5D-15, 1.3D-01, r^2= 5.9D-01 + MO Center= -1.1D-10, 9.7D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647906 1 O py 8 0.502479 1 O py Vector 6 Occ=0.000000D+00 E= 1.686006D-01 - MO Center= 4.0D-09, -1.2D-14, -8.6D-01, r^2= 2.0D+00 + MO Center= 4.0D-09, 8.4D-15, -8.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.041140 1 O s 19 -0.855975 3 H s - 17 -0.855975 2 H s 9 -0.630379 1 O pz + 6 1.041140 1 O s 17 -0.855975 2 H s + 19 -0.855975 3 H s 9 -0.630379 1 O pz 5 -0.319473 1 O pz Vector 7 Occ=0.000000D+00 E= 2.578074D-01 - MO Center= -4.4D-09, 2.4D-16, -7.4D-01, r^2= 2.2D+00 + MO Center= -4.4D-09, -1.0D-15, -7.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.341862 2 H s 19 -1.341862 3 H s 7 0.663796 1 O px 3 0.349295 1 O px Vector 8 Occ=0.000000D+00 E= 9.307477D-01 - MO Center= 7.7D-09, -1.6D-17, -5.3D-01, r^2= 1.7D+00 + MO Center= 7.7D-09, -2.5D-16, -5.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.981258 3 H s 17 -0.981258 2 H s - 18 -0.838809 3 H s 16 0.838809 2 H s + 17 -0.981258 2 H s 19 0.981258 3 H s + 16 0.838809 2 H s 18 -0.838809 3 H s 12 0.317500 1 O dxz 7 0.186337 1 O px Vector 9 Occ=0.000000D+00 E= 1.040176D+00 - MO Center= -4.4D-09, -6.9D-15, -6.3D-01, r^2= 1.4D+00 + MO Center= -4.4D-09, -3.0D-14, -6.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.273401 1 O s 16 0.751969 2 H s @@ -191083,7 +191963,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.185216 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.108353D+00 - MO Center= -4.0D-10, -5.4D-14, 6.1D-01, r^2= 1.1D+00 + MO Center= -4.0D-10, -4.6D-13, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.034681 1 O s 2 -1.021796 1 O s @@ -191092,37 +191972,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.339675 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.157723D+00 - MO Center= -9.2D-11, 5.4D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= -9.3D-11, 4.0D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040175 1 O py 4 -0.957216 1 O py Vector 12 Occ=0.000000D+00 E= 1.320472D+00 - MO Center= -1.0D-09, -9.2D-16, 1.3D-01, r^2= 1.3D+00 + MO Center= -1.0D-09, -1.1D-15, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.356131 1 O px 3 -0.995957 1 O px 17 0.790778 2 H s 19 -0.790778 3 H s Vector 13 Occ=0.000000D+00 E= 1.484759D+00 - MO Center= 4.9D-11, -2.4D-15, -6.8D-02, r^2= 1.3D+00 + MO Center= 4.9D-11, 2.6D-14, -6.8D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.467301 1 O s 9 -1.431919 1 O pz 2 -0.991937 1 O s 5 0.634372 1 O pz - 15 -0.600536 1 O dzz 18 -0.481910 3 H s - 16 -0.481910 2 H s 17 -0.426818 2 H s + 15 -0.600536 1 O dzz 16 -0.481910 2 H s + 18 -0.481910 3 H s 17 -0.426818 2 H s 19 -0.426818 3 H s 10 -0.305639 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.048812D+00 - MO Center= -6.8D-11, -1.8D-13, 1.5D-01, r^2= 6.1D-01 + MO Center= -6.8D-11, 2.6D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.017962 1 O dxx 15 -0.501185 1 O dzz 13 -0.462295 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.049165D+00 - MO Center= -3.6D-11, 2.1D-13, 1.8D-01, r^2= 6.1D-01 + MO Center= -3.6D-11, -4.4D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730615 1 O dyz @@ -191130,13 +192010,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.068816605751 0.000000000000 0.000000007203 - 0.000000000000 7.669436619863 0.000000000000 - 0.000000007203 0.000000000000 2.600620014112 + 5.068816606637 0.000000000000 0.000000007206 + 0.000000000000 7.669436621736 0.000000000000 + 0.000000007206 0.000000000000 2.600620015099 Mulliken analysis of the total density -------------------------------------- @@ -191155,12 +192035,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.114143 0.000000 -0.527772 2 2 0 0 -4.371248 0.000000 2.580428 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.548852 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.478651 0.000000 4.558466 @@ -191175,18 +192055,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1141429524 A.U. DMX 0.0000000001 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1141429524 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1141429524 A.U. Dipole moment 2.8318903191 Debye(s) DMX 0.0000000003 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.8318903191 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8318903191 DEBYE(S) @@ -191207,8 +192087,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -191222,7 +192102,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 108.1s + Forming initial guess at 209.8s Loading old vectors from job with title : @@ -191230,7 +192110,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 108.1s + Starting SCF solution at 209.8s @@ -191245,55 +192125,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9640120561 1.02D-01 5.90D-02 101.3 - 2 -75.9650834479 1.01D-02 5.93D-03 101.4 - 3 -75.9651029856 4.57D-05 3.62D-05 101.4 - 4 -75.9651029859 7.83D-08 5.36D-08 101.5 + 1 -75.9640120561 1.02D-01 5.90D-02 206.2 + 2 -75.9650834478 1.01D-02 5.93D-03 206.2 + 3 -75.9651029856 4.57D-05 3.62D-05 206.3 + 4 -75.9651029858 7.83D-08 5.36D-08 206.4 Final RHF results ------------------ - Total SCF energy = -75.965102985859 - One-electron energy = -121.531496459614 - Two-electron energy = 37.128407111080 - Nuclear repulsion energy = 8.437986362675 + Total SCF energy = -75.965102985833 + One-electron energy = -121.531496457882 + Two-electron energy = 37.128407110317 + Nuclear repulsion energy = 8.437986361732 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5940 - 2 -1.3228 - 3 -0.6159 - 4 -0.6001 - 5 -0.5046 - 6 0.1766 - 7 0.2653 - 8 0.9277 - 9 1.0747 - 10 1.1166 - 11 1.1590 - 12 1.3285 - 13 1.5008 - 14 2.0330 - 15 2.0509 + 1 -20.5940 + 2 -1.3228 + 3 -0.6159 + 4 -0.6001 + 5 -0.5046 + 6 0.1766 + 7 0.2653 + 8 0.9277 + 9 1.0747 + 10 1.1166 + 11 1.1590 + 12 1.3285 + 13 1.5008 + 14 2.0330 + 15 2.0509 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.322816D+00 - MO Center= -7.3D-10, -6.5D-15, -6.4D-02, r^2= 5.1D-01 + MO Center= -7.3D-10, -1.3D-14, -6.4D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.472969 1 O s 6 0.465402 1 O s 1 -0.209315 1 O s Vector 3 Occ=2.000000D+00 E=-6.158793D-01 - MO Center= -4.1D-09, 4.3D-15, 7.6D-02, r^2= 8.3D-01 + MO Center= -4.1D-09, -1.4D-14, 7.6D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.495286 1 O pz 6 0.361973 1 O s @@ -191301,44 +192181,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.178376 2 H s 18 -0.178376 3 H s Vector 4 Occ=2.000000D+00 E=-6.001153D-01 - MO Center= 5.7D-09, 1.3D-14, -1.1D-01, r^2= 8.3D-01 + MO Center= 5.7D-09, 3.1D-15, -1.1D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.522773 1 O px 7 0.350876 1 O px - 18 0.200296 3 H s 16 -0.200296 2 H s - 19 0.178156 3 H s 17 -0.178156 2 H s + 16 -0.200296 2 H s 18 0.200296 3 H s + 17 -0.178156 2 H s 19 0.178156 3 H s Vector 5 Occ=2.000000D+00 E=-5.045522D-01 - MO Center= -1.9D-10, 4.3D-15, 1.3D-01, r^2= 5.9D-01 + MO Center= -1.9D-10, 1.0D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646659 1 O py 8 0.503819 1 O py Vector 6 Occ=0.000000D+00 E= 1.765887D-01 - MO Center= 6.7D-09, -1.3D-14, -8.5D-01, r^2= 2.1D+00 + MO Center= 6.7D-09, 8.5D-15, -8.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.100175 1 O s 19 -0.888826 3 H s - 17 -0.888826 2 H s 9 -0.616542 1 O pz + 6 1.100175 1 O s 17 -0.888826 2 H s + 19 -0.888826 3 H s 9 -0.616542 1 O pz 5 -0.302074 1 O pz Vector 7 Occ=0.000000D+00 E= 2.652548D-01 - MO Center= -7.4D-09, 2.7D-16, -7.2D-01, r^2= 2.3D+00 + MO Center= -7.4D-09, -1.0D-15, -7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.328706 2 H s 19 -1.328706 3 H s 7 0.692968 1 O px 3 0.352305 1 O px Vector 8 Occ=0.000000D+00 E= 9.277324D-01 - MO Center= 1.0D-08, -5.3D-17, -4.6D-01, r^2= 1.7D+00 + MO Center= 1.0D-08, -3.5D-16, -4.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.911703 3 H s 17 -0.911703 2 H s - 18 -0.831677 3 H s 16 0.831677 2 H s + 17 -0.911703 2 H s 19 0.911703 3 H s + 16 0.831677 2 H s 18 -0.831677 3 H s 12 0.314587 1 O dxz 7 0.236488 1 O px Vector 9 Occ=0.000000D+00 E= 1.074701D+00 - MO Center= -3.5D-09, -4.8D-15, -5.4D-01, r^2= 1.5D+00 + MO Center= -3.5D-09, -2.0D-14, -5.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.631150 1 O s 2 -0.858362 1 O s @@ -191348,7 +192228,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.228612 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.116618D+00 - MO Center= -1.8D-09, -6.1D-14, 5.5D-01, r^2= 1.0D+00 + MO Center= -1.8D-09, -5.1D-13, 5.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.724200 1 O s 2 -0.857047 1 O s @@ -191358,37 +192238,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.216009 3 H s Vector 11 Occ=0.000000D+00 E= 1.159039D+00 - MO Center= -1.5D-10, 5.9D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.5D-10, 4.4D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039546 1 O py 4 -0.958057 1 O py Vector 12 Occ=0.000000D+00 E= 1.328530D+00 - MO Center= -2.1D-09, -1.1D-15, 1.2D-01, r^2= 1.3D+00 + MO Center= -2.1D-09, -1.3D-15, 1.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.378612 1 O px 3 -1.001628 1 O px 17 0.798333 2 H s 19 -0.798333 3 H s Vector 13 Occ=0.000000D+00 E= 1.500813D+00 - MO Center= 1.6D-10, -2.1D-15, -1.1D-01, r^2= 1.3D+00 + MO Center= 1.6D-10, 2.6D-14, -1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.609702 1 O s 9 -1.420718 1 O pz 2 -1.034917 1 O s 15 -0.595939 1 O dzz - 5 0.590690 1 O pz 18 -0.513954 3 H s - 16 -0.513954 2 H s 17 -0.453172 2 H s + 5 0.590690 1 O pz 16 -0.513954 2 H s + 18 -0.513954 3 H s 17 -0.453172 2 H s 19 -0.453172 3 H s 10 -0.363742 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.032980D+00 - MO Center= -1.1D-10, 7.9D-16, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.1D-10, -1.0D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.006802 1 O dxx 15 -0.603932 1 O dzz 13 -0.351014 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.050870D+00 - MO Center= -9.1D-12, 2.0D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= -9.1D-12, -1.5D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730620 1 O dyz @@ -191396,13 +192276,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.581681651593 0.000000000000 0.000000011375 - 0.000000000000 7.447714477474 0.000000000000 - 0.000000011375 0.000000000000 2.866032825881 + 4.581681652467 0.000000000000 0.000000011377 + 0.000000000000 7.447714479137 0.000000000000 + 0.000000011377 0.000000000000 2.866032826671 Mulliken analysis of the total density -------------------------------------- @@ -191418,15 +192298,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.087519 0.000000 -0.454748 2 2 0 0 -4.167450 0.000000 2.843780 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.524915 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.634114 0.000000 4.115880 @@ -191441,18 +192321,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0875194655 A.U. DMX 0.0000000002 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0875194655 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0875194655 A.U. Dipole moment 2.7642196538 Debye(s) DMX 0.0000000006 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.7642196538 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.7642196538 DEBYE(S) @@ -191473,8 +192353,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -191488,7 +192368,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 108.3s + Forming initial guess at 210.1s Loading old vectors from job with title : @@ -191496,7 +192376,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 108.3s + Starting SCF solution at 210.1s @@ -191511,55 +192391,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9774464025 9.44D-02 5.13D-02 101.5 - 2 -75.9783121026 8.18D-03 4.90D-03 101.5 - 3 -75.9783242687 3.25D-05 2.43D-05 101.5 - 4 -75.9783242688 7.39D-08 5.49D-08 101.6 + 1 -75.9774464025 9.44D-02 5.13D-02 206.5 + 2 -75.9783121026 8.18D-03 4.90D-03 206.5 + 3 -75.9783242687 3.25D-05 2.43D-05 206.6 + 4 -75.9783242688 7.39D-08 5.49D-08 206.7 Final RHF results ------------------ - Total SCF energy = -75.978324268815 - One-electron energy = -121.757907944130 - Two-electron energy = 37.236608585201 - Nuclear repulsion energy = 8.542975090114 + Total SCF energy = -75.978324268809 + One-electron energy = -121.757907942941 + Two-electron energy = 37.236608584690 + Nuclear repulsion energy = 8.542975089442 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5891 - 2 -1.3248 - 3 -0.6174 - 4 -0.6077 - 5 -0.5034 - 6 0.1837 - 7 0.2723 - 8 0.9305 - 9 1.0983 - 10 1.1270 - 11 1.1605 - 12 1.3365 - 13 1.5095 - 14 2.0181 - 15 2.0535 + 1 -20.5891 + 2 -1.3248 + 3 -0.6174 + 4 -0.6077 + 5 -0.5034 + 6 0.1837 + 7 0.2723 + 8 0.9305 + 9 1.0983 + 10 1.1270 + 11 1.1605 + 12 1.3365 + 13 1.5095 + 14 2.0181 + 15 2.0535 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.324803D+00 - MO Center= -1.1D-09, -6.1D-15, -6.2D-02, r^2= 5.1D-01 + MO Center= -1.1D-09, -1.4D-14, -6.2D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.473577 1 O s 6 0.462643 1 O s 1 -0.209473 1 O s Vector 3 Occ=2.000000D+00 E=-6.173843D-01 - MO Center= -8.5D-09, 1.3D-14, -1.2D-01, r^2= 8.3D-01 + MO Center= -8.5D-09, 3.1D-15, -1.2D-01, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.516567 1 O px 7 0.341844 1 O px @@ -191567,44 +192447,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.165989 2 H s 19 0.165989 3 H s Vector 4 Occ=2.000000D+00 E=-6.077299D-01 - MO Center= 1.1D-08, 4.0D-15, 1.0D-01, r^2= 8.0D-01 + MO Center= 1.1D-08, -1.5D-14, 1.0D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.508354 1 O pz 6 0.354321 1 O s 9 0.354160 1 O pz 2 0.193546 1 O s - 18 -0.169883 3 H s 16 -0.169883 2 H s + 16 -0.169883 2 H s 18 -0.169883 3 H s Vector 5 Occ=2.000000D+00 E=-5.033624D-01 - MO Center= -2.7D-10, 4.2D-15, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.7D-10, 1.0D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645478 1 O py 8 0.505099 1 O py Vector 6 Occ=0.000000D+00 E= 1.837302D-01 - MO Center= 9.6D-09, -1.3D-14, -8.3D-01, r^2= 2.2D+00 + MO Center= 9.6D-09, 8.6D-15, -8.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.154928 1 O s 19 -0.918560 3 H s - 17 -0.918560 2 H s 9 -0.601593 1 O pz + 6 1.154928 1 O s 17 -0.918560 2 H s + 19 -0.918560 3 H s 9 -0.601593 1 O pz 5 -0.286299 1 O pz Vector 7 Occ=0.000000D+00 E= 2.722573D-01 - MO Center= -1.1D-08, 2.6D-16, -7.0D-01, r^2= 2.3D+00 + MO Center= -1.1D-08, -1.0D-15, -7.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.320686 2 H s 19 -1.320686 3 H s 7 0.719858 1 O px 3 0.353152 1 O px Vector 8 Occ=0.000000D+00 E= 9.305253D-01 - MO Center= 1.3D-08, 6.1D-17, -3.9D-01, r^2= 1.7D+00 + MO Center= 1.3D-08, -4.5D-16, -3.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.842135 3 H s 17 -0.842135 2 H s - 18 -0.827844 3 H s 16 0.827844 2 H s + 17 -0.842135 2 H s 19 0.842135 3 H s + 16 0.827844 2 H s 18 -0.827844 3 H s 12 0.313626 1 O dxz 7 0.289714 1 O px Vector 9 Occ=0.000000D+00 E= 1.098279D+00 - MO Center= -5.2D-10, -6.3D-15, -3.0D-01, r^2= 1.8D+00 + MO Center= -5.2D-10, -4.3D-14, -3.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.035500 1 O s 2 -1.062391 1 O s @@ -191614,7 +192494,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.240624 1 O dzz 9 0.162032 1 O pz Vector 10 Occ=0.000000D+00 E= 1.126966D+00 - MO Center= -5.2D-09, -6.7D-14, 3.4D-01, r^2= 1.1D+00 + MO Center= -5.2D-09, -5.6D-13, 3.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.148845 1 O s 5 -0.842295 1 O pz @@ -191624,37 +192504,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 0.180677 2 H s 19 0.180677 3 H s Vector 11 Occ=0.000000D+00 E= 1.160460D+00 - MO Center= -2.0D-10, 6.8D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= -2.0D-10, 5.0D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038958 1 O py 4 -0.958851 1 O py Vector 12 Occ=0.000000D+00 E= 1.336453D+00 - MO Center= -3.7D-09, -9.5D-16, 1.1D-01, r^2= 1.4D+00 + MO Center= -3.7D-09, -1.5D-15, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.402661 1 O px 3 -1.007189 1 O px 17 0.805867 2 H s 19 -0.805867 3 H s Vector 13 Occ=0.000000D+00 E= 1.509537D+00 - MO Center= 2.9D-10, -1.7D-15, -1.6D-01, r^2= 1.3D+00 + MO Center= 2.9D-10, 2.7D-14, -1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.753705 1 O s 9 -1.401667 1 O pz 2 -1.081182 1 O s 15 -0.569293 1 O dzz - 5 0.556210 1 O pz 18 -0.534273 3 H s - 16 -0.534273 2 H s 17 -0.484370 2 H s + 5 0.556210 1 O pz 16 -0.534273 2 H s + 18 -0.534273 3 H s 17 -0.484370 2 H s 19 -0.484370 3 H s 10 -0.435155 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.018146D+00 - MO Center= -1.5D-10, 2.7D-16, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.5D-10, 3.7D-18, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.971608 1 O dxx 15 -0.713358 1 O dzz 13 -0.220086 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.053538D+00 - MO Center= 1.3D-10, 1.9D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.3D-10, -1.6D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730648 1 O dyz @@ -191662,13 +192542,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.119151832880 0.000000000000 0.000000015410 - 0.000000000000 7.263491196318 0.000000000000 - 0.000000015410 0.000000000000 3.144339363438 + 4.119151832968 0.000000000000 0.000000015412 + 0.000000000000 7.263491197462 0.000000000000 + 0.000000015412 0.000000000000 3.144339364494 Mulliken analysis of the total density -------------------------------------- @@ -191684,15 +192564,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.056156 0.000000 -0.381724 2 2 0 0 -3.956205 0.000000 3.119926 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.501851 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.790415 0.000000 3.696353 @@ -191707,21 +192587,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0561559061 A.U. DMX 0.0000000004 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0561559061 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0561559061 A.U. - Dipole moment 2.6845008350 Debye(s) + Dipole moment 2.6845008349 Debye(s) DMX 0.0000000011 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6845008350 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6845008349 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6845008350 DEBYE(S) + Total dipole 2.6845008349 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -191739,8 +192619,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -191754,7 +192634,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 108.4s + Forming initial guess at 210.3s Loading old vectors from job with title : @@ -191762,7 +192642,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 108.4s + Starting SCF solution at 210.3s @@ -191777,55 +192657,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9883753444 8.73D-02 4.29D-02 101.6 - 2 -75.9890775986 6.73D-03 4.09D-03 101.6 - 3 -75.9890854287 2.94D-05 1.47D-05 101.7 - 4 -75.9890854288 7.63D-08 5.34D-08 101.7 + 1 -75.9883753444 8.73D-02 4.29D-02 206.7 + 2 -75.9890775986 6.73D-03 4.09D-03 206.8 + 3 -75.9890854287 2.94D-05 1.47D-05 206.9 + 4 -75.9890854288 7.63D-08 5.34D-08 207.0 Final RHF results ------------------ - Total SCF energy = -75.989085428770 - One-electron energy = -121.954590449164 - Two-electron energy = 37.332144525483 - Nuclear repulsion energy = 8.633360494911 + Total SCF energy = -75.989085428762 + One-electron energy = -121.954590448152 + Two-electron energy = 37.332144525047 + Nuclear repulsion energy = 8.633360494342 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5842 - 2 -1.3258 - 3 -0.6345 - 4 -0.5988 - 5 -0.5019 - 6 0.1898 - 7 0.2785 - 8 0.9389 - 9 1.1113 - 10 1.1382 - 11 1.1620 - 12 1.3442 - 13 1.5069 - 14 2.0080 - 15 2.0571 + 1 -20.5842 + 2 -1.3258 + 3 -0.6345 + 4 -0.5988 + 5 -0.5019 + 6 0.1898 + 7 0.2785 + 8 0.9389 + 9 1.1113 + 10 1.1382 + 11 1.1620 + 12 1.3442 + 13 1.5069 + 14 2.0080 + 15 2.0571 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.325752D+00 - MO Center= -1.6D-09, -5.7D-15, -6.0D-02, r^2= 5.1D-01 + MO Center= -1.6D-09, -1.5D-14, -6.0D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.474420 1 O s 6 0.460193 1 O s 1 -0.209716 1 O s Vector 3 Occ=2.000000D+00 E=-6.345224D-01 - MO Center= -1.2D-09, 1.3D-14, -1.2D-01, r^2= 8.2D-01 + MO Center= -1.2D-09, 3.0D-15, -1.2D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511578 1 O px 7 0.333840 1 O px @@ -191833,44 +192713,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.154136 2 H s 19 0.154136 3 H s Vector 4 Occ=2.000000D+00 E=-5.987586D-01 - MO Center= 4.2D-09, 3.7D-15, 1.2D-01, r^2= 7.8D-01 + MO Center= 4.2D-09, -1.8D-14, 1.2D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.519822 1 O pz 9 0.366170 1 O pz 6 0.346360 1 O s 2 0.187224 1 O s - 18 -0.162604 3 H s 16 -0.162604 2 H s + 16 -0.162604 2 H s 18 -0.162604 3 H s Vector 5 Occ=2.000000D+00 E=-5.019455D-01 - MO Center= -3.5D-10, 3.9D-15, 1.2D-01, r^2= 6.0D-01 + MO Center= -3.5D-10, 1.1D-13, 1.2D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644353 1 O py 8 0.506328 1 O py Vector 6 Occ=0.000000D+00 E= 1.898303D-01 - MO Center= 1.3D-08, -1.3D-14, -8.0D-01, r^2= 2.3D+00 + MO Center= 1.3D-08, 8.8D-15, -8.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.204408 1 O s 19 -0.944807 3 H s - 17 -0.944807 2 H s 9 -0.585010 1 O pz + 6 1.204408 1 O s 17 -0.944807 2 H s + 19 -0.944807 3 H s 9 -0.585010 1 O pz 5 -0.272100 1 O pz Vector 7 Occ=0.000000D+00 E= 2.785036D-01 - MO Center= -1.4D-08, 2.6D-16, -6.8D-01, r^2= 2.4D+00 + MO Center= -1.4D-08, -1.0D-15, -6.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.315927 2 H s 19 -1.315927 3 H s 7 0.744567 1 O px 3 0.352314 1 O px Vector 8 Occ=0.000000D+00 E= 9.388905D-01 - MO Center= 1.7D-08, 6.3D-17, -3.2D-01, r^2= 1.7D+00 + MO Center= 1.7D-08, -5.4D-16, -3.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.826930 3 H s 16 -0.826930 2 H s - 19 -0.774035 3 H s 17 0.774035 2 H s + 16 -0.826930 2 H s 18 0.826930 3 H s + 17 0.774035 2 H s 19 -0.774035 3 H s 7 -0.344050 1 O px 12 -0.315387 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.111293D+00 - MO Center= 2.7D-09, -1.5D-14, -2.4D-02, r^2= 1.9D+00 + MO Center= 2.7D-09, -1.1D-13, -2.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.199785 1 O s 2 -1.144321 1 O s @@ -191880,7 +192760,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.312801 1 O dzz 10 -0.307628 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.138231D+00 - MO Center= -9.0D-09, -6.9D-14, 8.7D-02, r^2= 1.2D+00 + MO Center= -9.0D-09, -6.0D-13, 8.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.853408 1 O pz 6 -0.595710 1 O s @@ -191890,36 +192770,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 0.213732 1 O dzz 10 0.187124 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.161981D+00 - MO Center= -2.6D-10, 8.0D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.6D-10, 6.1D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038401 1 O py 4 -0.959604 1 O py Vector 12 Occ=0.000000D+00 E= 1.344207D+00 - MO Center= -5.8D-09, -1.2D-15, 1.0D-01, r^2= 1.4D+00 + MO Center= -5.8D-09, -1.4D-15, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.428518 1 O px 3 -1.012533 1 O px 17 0.812671 2 H s 19 -0.812671 3 H s Vector 13 Occ=0.000000D+00 E= 1.506917D+00 - MO Center= 3.6D-10, -1.4D-15, -2.2D-01, r^2= 1.3D+00 + MO Center= 3.6D-10, 3.1D-14, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.901396 1 O s 9 -1.372803 1 O pz - 2 -1.134302 1 O s 18 -0.534750 3 H s - 16 -0.534750 2 H s 5 0.534517 1 O pz - 17 -0.523211 2 H s 19 -0.523211 3 H s - 15 -0.522586 1 O dzz 10 -0.511496 1 O dxx + 2 -1.134302 1 O s 5 0.534517 1 O pz + 16 -0.534750 2 H s 18 -0.534750 3 H s + 15 -0.522586 1 O dzz 17 -0.523211 2 H s + 19 -0.523211 3 H s 10 -0.511496 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.008039D+00 - MO Center= -1.9D-10, -1.5D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -1.9D-10, 5.8D-16, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.907885 1 O dxx 15 -0.817978 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.057148D+00 - MO Center= 1.0D-09, 1.8D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.0D-09, -1.5D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730698 1 O dyz @@ -191927,13 +192807,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.681227149612 0.000000000000 0.000000019309 - 0.000000000000 7.116766776394 0.000000000000 - 0.000000019309 0.000000000000 3.435539626782 + 3.681227149724 0.000000000000 0.000000019311 + 0.000000000000 7.116766777339 0.000000000000 + 0.000000019311 0.000000000000 3.435539627615 Mulliken analysis of the total density -------------------------------------- @@ -191949,15 +192829,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.021356 0.000000 -0.308700 2 2 0 0 -3.740643 0.000000 3.408865 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.480944 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.945584 0.000000 3.299886 @@ -191972,21 +192852,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0213562623 A.U. DMX 0.0000000007 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0213562623 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0213562623 A.U. - Dipole moment 2.5960482947 Debye(s) + Dipole moment 2.5960482946 Debye(s) DMX 0.0000000018 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.5960482947 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.5960482946 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.5960482947 DEBYE(S) + Total dipole 2.5960482946 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -192004,8 +192884,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -192019,7 +192899,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 108.6s + Forming initial guess at 210.6s Loading old vectors from job with title : @@ -192027,7 +192907,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 108.6s + Starting SCF solution at 210.6s @@ -192042,99 +192922,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9966057891 8.10D-02 3.65D-02 101.8 - 2 -75.9971803831 5.79D-03 3.50D-03 101.8 - 3 -75.9971858103 3.09D-05 1.41D-05 101.8 - 4 -75.9971858104 2.13D-08 1.12D-08 101.9 + 1 -75.9966057891 8.10D-02 3.65D-02 207.0 + 2 -75.9971803831 5.79D-03 3.50D-03 207.1 + 3 -75.9971858103 3.09D-05 1.41D-05 207.2 + 4 -75.9971858104 2.13D-08 1.12D-08 207.3 Final RHF results ------------------ - Total SCF energy = -75.997185810388 - One-electron energy = -122.117289985128 - Two-electron energy = 37.413437845213 - Nuclear repulsion energy = 8.706666329528 + Total SCF energy = -75.997185810381 + One-electron energy = -122.117289984337 + Two-electron energy = 37.413437844872 + Nuclear repulsion energy = 8.706666329085 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5794 - 2 -1.3256 - 3 -0.6510 - 4 -0.5890 - 5 -0.5003 - 6 0.1948 - 7 0.2838 - 8 0.9526 - 9 1.1179 - 10 1.1454 - 11 1.1636 - 12 1.3518 - 13 1.4918 - 14 2.0059 - 15 2.0566 + 1 -20.5794 + 2 -1.3256 + 3 -0.6510 + 4 -0.5890 + 5 -0.5003 + 6 0.1948 + 7 0.2838 + 8 0.9526 + 9 1.1179 + 10 1.1454 + 11 1.1636 + 12 1.3518 + 13 1.4918 + 14 2.0059 + 15 2.0566 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.325612D+00 - MO Center= -2.1D-09, -5.1D-15, -5.6D-02, r^2= 5.1D-01 + MO Center= -2.1D-09, -1.5D-14, -5.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475372 1 O s 6 0.458312 1 O s 1 -0.210031 1 O s Vector 3 Occ=2.000000D+00 E=-6.509872D-01 - MO Center= 5.7D-10, 1.3D-14, -1.2D-01, r^2= 8.2D-01 + MO Center= 5.7D-10, 3.0D-15, -1.2D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507529 1 O px 7 0.326817 1 O px 16 -0.218157 2 H s 18 0.218157 3 H s Vector 4 Occ=2.000000D+00 E=-5.889619D-01 - MO Center= 3.3D-09, 3.4D-15, 1.3D-01, r^2= 7.6D-01 + MO Center= 3.3D-09, -2.1D-14, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.530008 1 O pz 9 0.377642 1 O pz 6 0.338006 1 O s 2 0.180320 1 O s - 18 -0.156274 3 H s 16 -0.156274 2 H s + 16 -0.156274 2 H s 18 -0.156274 3 H s Vector 5 Occ=2.000000D+00 E=-5.002782D-01 - MO Center= -4.3D-10, 3.5D-15, 1.1D-01, r^2= 6.0D-01 + MO Center= -4.3D-10, 1.1D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643272 1 O py 8 0.507520 1 O py Vector 6 Occ=0.000000D+00 E= 1.947510D-01 - MO Center= 1.6D-08, -1.4D-14, -7.6D-01, r^2= 2.4D+00 + MO Center= 1.6D-08, 9.1D-15, -7.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.247602 1 O s 19 -0.967110 3 H s - 17 -0.967110 2 H s 9 -0.566404 1 O pz + 6 1.247602 1 O s 17 -0.967110 2 H s + 19 -0.967110 3 H s 9 -0.566404 1 O pz 5 -0.259374 1 O pz Vector 7 Occ=0.000000D+00 E= 2.837953D-01 - MO Center= -1.8D-08, 2.6D-16, -6.7D-01, r^2= 2.5D+00 + MO Center= -1.8D-08, -1.0D-15, -6.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.312904 2 H s 19 -1.312904 3 H s 7 0.767233 1 O px 3 0.350236 1 O px Vector 8 Occ=0.000000D+00 E= 9.526276D-01 - MO Center= 2.2D-08, 3.9D-17, -2.6D-01, r^2= 1.6D+00 + MO Center= 2.2D-08, -6.2D-16, -2.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.828556 3 H s 16 -0.828556 2 H s - 19 -0.709248 3 H s 17 0.709248 2 H s + 16 -0.828556 2 H s 18 0.828556 3 H s + 17 0.709248 2 H s 19 -0.709248 3 H s 7 -0.396816 1 O px 12 -0.320656 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.117928D+00 - MO Center= 4.2D-09, -1.8D-14, 3.7D-02, r^2= 1.8D+00 + MO Center= 4.2D-09, -1.3D-13, 3.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.128522 1 O s 2 -1.115675 1 O s @@ -192144,7 +193024,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.325092 1 O dzz 10 -0.280130 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.145394D+00 - MO Center= -1.2D-08, -8.1D-14, 4.9D-02, r^2= 1.2D+00 + MO Center= -1.2D-08, -7.4D-13, 4.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.843017 1 O pz 16 0.551466 2 H s @@ -192154,36 +193034,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 0.194449 1 O dxx 15 0.175899 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.163600D+00 - MO Center= -3.1D-10, 9.7D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -3.1D-10, 7.6D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037869 1 O py 4 -0.960326 1 O py Vector 12 Occ=0.000000D+00 E= 1.351769D+00 - MO Center= -8.0D-09, -9.6D-16, 1.0D-01, r^2= 1.4D+00 + MO Center= -8.0D-09, -1.4D-15, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.456587 1 O px 3 -1.017492 1 O px 17 0.818080 2 H s 19 -0.818080 3 H s Vector 13 Occ=0.000000D+00 E= 1.491837D+00 - MO Center= 2.8D-10, -1.3D-15, -2.8D-01, r^2= 1.3D+00 + MO Center= 2.8D-10, 4.0D-14, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.049933 1 O s 9 -1.331052 1 O pz 2 -1.195834 1 O s 10 -0.577376 1 O dxx 17 -0.571385 2 H s 19 -0.571385 3 H s - 5 0.526901 1 O pz 18 -0.507400 3 H s - 16 -0.507400 2 H s 15 -0.468216 1 O dzz + 5 0.526901 1 O pz 16 -0.507400 2 H s + 18 -0.507400 3 H s 15 -0.468216 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.005937D+00 - MO Center= -2.2D-10, -3.5D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -2.2D-10, -3.5D-16, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.904587 1 O dzz 10 -0.820163 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.056635D+00 - MO Center= 1.5D-09, -1.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.5D-09, -7.4D-16, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -192191,13 +193071,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.267907601789 0.000000000000 0.000000023071 - 0.000000000000 7.007541217702 0.000000000000 - 0.000000023071 0.000000000000 3.739633615913 + 3.267907601922 0.000000000000 0.000000023073 + 0.000000000000 7.007541218422 0.000000000000 + 0.000000023073 0.000000000000 3.739633616500 Mulliken analysis of the total density -------------------------------------- @@ -192213,15 +193093,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.983986 0.000000 -0.235676 2 2 0 0 -3.522819 0.000000 3.710598 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.463226 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.098327 0.000000 2.926477 @@ -192236,18 +193116,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9839856799 A.U. DMX 0.0000000011 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9839856799 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9839856799 A.U. Dipole moment 2.5010610308 Debye(s) DMX 0.0000000028 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.5010610308 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.5010610308 DEBYE(S) @@ -192268,8 +193148,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -192283,7 +193163,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 108.7s + Forming initial guess at 210.9s Loading old vectors from job with title : @@ -192291,7 +193171,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 108.7s + Starting SCF solution at 210.9s @@ -192306,99 +193186,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0020592389 7.60D-02 3.24D-02 101.9 - 2 -76.0025372070 5.27D-03 3.10D-03 101.9 - 3 -76.0025413824 2.70D-05 1.11D-05 102.0 - 4 -76.0025413825 9.03D-08 6.51D-08 102.0 + 1 -76.0020592389 7.60D-02 3.24D-02 207.3 + 2 -76.0025372070 5.27D-03 3.10D-03 207.4 + 3 -76.0025413824 2.70D-05 1.11D-05 207.5 + 4 -76.0025413825 9.03D-08 6.51D-08 207.5 Final RHF results ------------------ - Total SCF energy = -76.002541382485 - One-electron energy = -122.242471866509 - Two-electron energy = 37.479216790590 - Nuclear repulsion energy = 8.760713693433 + Total SCF energy = -76.002541382478 + One-electron energy = -122.242471865976 + Two-electron energy = 37.479216790359 + Nuclear repulsion energy = 8.760713693139 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5747 - 2 -1.3243 - 3 -0.6663 - 4 -0.5784 - 5 -0.4983 - 6 0.1984 - 7 0.2880 - 8 0.9715 - 9 1.1188 - 10 1.1470 - 11 1.1653 - 12 1.3592 - 13 1.4677 - 14 2.0124 - 15 2.0509 + 1 -20.5747 + 2 -1.3243 + 3 -0.6663 + 4 -0.5784 + 5 -0.4983 + 6 0.1984 + 7 0.2880 + 8 0.9715 + 9 1.1188 + 10 1.1470 + 11 1.1653 + 12 1.3592 + 13 1.4677 + 14 2.0124 + 15 2.0509 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.324337D+00 - MO Center= -2.7D-09, -4.4D-15, -5.1D-02, r^2= 5.1D-01 + MO Center= -2.7D-09, -1.6D-14, -5.1D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476324 1 O s 6 0.457220 1 O s 1 -0.210406 1 O s Vector 3 Occ=2.000000D+00 E=-6.662576D-01 - MO Center= 1.7D-09, 1.3D-14, -1.2D-01, r^2= 8.1D-01 + MO Center= 1.7D-09, 3.0D-15, -1.2D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.504164 1 O px 7 0.320755 1 O px 16 -0.222144 2 H s 18 0.222144 3 H s Vector 4 Occ=2.000000D+00 E=-5.783882D-01 - MO Center= 3.0D-09, 3.1D-15, 1.4D-01, r^2= 7.4D-01 + MO Center= 3.0D-09, -2.4D-14, 1.4D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.539170 1 O pz 9 0.388824 1 O pz 6 0.329107 1 O s 2 0.172855 1 O s - 18 -0.150605 3 H s 16 -0.150605 2 H s + 16 -0.150605 2 H s 18 -0.150605 3 H s Vector 5 Occ=2.000000D+00 E=-4.983350D-01 - MO Center= -5.2D-10, 2.7D-15, 1.1D-01, r^2= 6.0D-01 + MO Center= -5.2D-10, 1.2D-13, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642222 1 O py 8 0.508688 1 O py Vector 6 Occ=0.000000D+00 E= 1.983840D-01 - MO Center= 2.0D-08, -1.4D-14, -7.2D-01, r^2= 2.4D+00 + MO Center= 2.0D-08, 9.4D-15, -7.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.283615 1 O s 19 -0.984992 3 H s - 17 -0.984992 2 H s 9 -0.545557 1 O pz + 6 1.283615 1 O s 17 -0.984992 2 H s + 19 -0.984992 3 H s 9 -0.545557 1 O pz 5 -0.247966 1 O pz Vector 7 Occ=0.000000D+00 E= 2.880327D-01 - MO Center= -2.2D-08, 2.5D-16, -6.5D-01, r^2= 2.6D+00 + MO Center= -2.2D-08, -1.0D-15, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.310439 2 H s 19 -1.310439 3 H s 7 0.788030 1 O px 3 0.347334 1 O px Vector 8 Occ=0.000000D+00 E= 9.714862D-01 - MO Center= 3.0D-08, 2.0D-16, -2.0D-01, r^2= 1.6D+00 + MO Center= 3.0D-08, -9.1D-16, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.832365 3 H s 16 -0.832365 2 H s - 19 -0.650042 3 H s 17 0.650042 2 H s + 16 -0.832365 2 H s 18 0.832365 3 H s + 17 0.650042 2 H s 19 -0.650042 3 H s 7 -0.444414 1 O px 12 -0.330050 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.118770D+00 - MO Center= 2.1D-09, -1.1D-14, -1.4D-01, r^2= 1.8D+00 + MO Center= 2.1D-09, -6.4D-14, -1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.860854 1 O s 2 -1.003428 1 O s @@ -192408,7 +193288,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.292543 1 O dzz 10 -0.196678 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.146966D+00 - MO Center= -1.4D-08, -9.2D-14, 2.5D-01, r^2= 1.1D+00 + MO Center= -1.4D-08, -9.1D-13, 2.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.877665 1 O s 5 -0.852227 1 O pz @@ -192418,37 +193298,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 0.239889 3 H s 15 -0.208845 1 O dzz Vector 11 Occ=0.000000D+00 E= 1.165323D+00 - MO Center= -3.6D-10, 1.0D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -3.6D-10, 8.4D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037351 1 O py 4 -0.961026 1 O py Vector 12 Occ=0.000000D+00 E= 1.359160D+00 - MO Center= -9.8D-09, -1.2D-15, 9.9D-02, r^2= 1.4D+00 + MO Center= -9.8D-09, -1.8D-15, 9.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.487489 1 O px 3 -1.021794 1 O px 17 0.821391 2 H s 19 -0.821391 3 H s Vector 13 Occ=0.000000D+00 E= 1.467700D+00 - MO Center= -2.1D-10, -2.0D-15, -3.4D-01, r^2= 1.3D+00 + MO Center= -2.1D-10, 5.3D-14, -3.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.192111 1 O s 9 -1.274830 1 O pz 2 -1.264242 1 O s 17 -0.628051 2 H s 19 -0.628051 3 H s 10 -0.619930 1 O dxx - 5 0.531279 1 O pz 18 -0.449476 3 H s - 16 -0.449476 2 H s 15 -0.423281 1 O dzz + 5 0.531279 1 O pz 16 -0.449476 2 H s + 18 -0.449476 3 H s 15 -0.423281 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.012438D+00 - MO Center= -2.3D-10, -5.4D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -2.3D-10, -2.4D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.965521 1 O dzz 10 -0.720184 1 O dxx 13 -0.202248 1 O dyy 6 -0.151831 1 O s Vector 15 Occ=0.000000D+00 E= 2.050864D+00 - MO Center= 3.8D-10, -1.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 3.8D-10, 1.5D-17, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -192456,13 +193336,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.879193189412 0.000000000000 0.000000026697 - 0.000000000000 6.935814520243 0.000000000000 - 0.000000026697 0.000000000000 4.056621330831 + 2.879193189561 0.000000000000 0.000000026698 + 0.000000000000 6.935814520711 0.000000000000 + 0.000000026698 0.000000000000 4.056621331150 Mulliken analysis of the total density -------------------------------------- @@ -192478,17 +193358,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.944553 0.000000 -0.162652 2 2 0 0 -3.303804 0.000000 4.025125 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.449483 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.247823 0.000000 2.576127 NWChem Property Module @@ -192501,18 +193381,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9445533931 A.U. DMX 0.0000000016 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9445533931 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9445533931 A.U. Dipole moment 2.4008333976 Debye(s) DMX 0.0000000042 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.4008333976 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.4008333976 DEBYE(S) @@ -192533,8 +193413,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -192548,7 +193428,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 108.9s + Forming initial guess at 211.2s Loading old vectors from job with title : @@ -192556,7 +193436,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 108.9s + Starting SCF solution at 211.2s @@ -192571,98 +193451,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0047494870 7.26D-02 3.30D-02 102.0 - 2 -76.0051588734 4.96D-03 2.85D-03 102.1 - 3 -76.0051623749 2.33D-05 9.06D-06 102.1 - 4 -76.0051623749 7.88D-08 5.55D-08 102.1 + 1 -76.0047494870 7.26D-02 3.30D-02 207.6 + 2 -76.0051588734 4.96D-03 2.85D-03 207.6 + 3 -76.0051623749 2.33D-05 9.06D-06 207.7 + 4 -76.0051623749 7.88D-08 5.55D-08 207.8 Final RHF results ------------------ - Total SCF energy = -76.005162374923 - One-electron energy = -122.327493780730 - Two-electron energy = 37.528600141519 - Nuclear repulsion energy = 8.793731264288 + Total SCF energy = -76.005162374919 + One-electron energy = -122.327493780497 + Two-electron energy = 37.528600141415 + Nuclear repulsion energy = 8.793731264164 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5702 - 2 -1.3219 - 3 -0.6798 - 4 -0.5671 - 5 -0.4961 - 6 0.2006 - 7 0.2912 - 8 0.9951 - 9 1.1087 - 10 1.1477 - 11 1.1672 - 12 1.3665 - 13 1.4406 - 14 2.0254 - 15 2.0455 + 1 -20.5702 + 2 -1.3219 + 3 -0.6798 + 4 -0.5671 + 5 -0.4961 + 6 0.2006 + 7 0.2912 + 8 0.9951 + 9 1.1087 + 10 1.1477 + 11 1.1672 + 12 1.3665 + 13 1.4406 + 14 2.0254 + 15 2.0455 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.321893D+00 - MO Center= -3.4D-09, -3.7D-15, -4.6D-02, r^2= 5.1D-01 + MO Center= -3.4D-09, -1.6D-14, -4.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477196 1 O s 6 0.457046 1 O s 1 -0.210823 1 O s Vector 3 Occ=2.000000D+00 E=-6.798470D-01 - MO Center= 2.7D-09, 1.2D-14, -1.1D-01, r^2= 8.1D-01 + MO Center= 2.7D-09, 2.9D-15, -1.1D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501254 1 O px 7 0.315657 1 O px 16 -0.225380 2 H s 18 0.225380 3 H s Vector 4 Occ=2.000000D+00 E=-5.671288D-01 - MO Center= 2.8D-09, 3.0D-15, 1.5D-01, r^2= 7.3D-01 + MO Center= 2.8D-09, -2.7D-14, 1.5D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.547520 1 O pz 9 0.399919 1 O pz 6 0.319469 1 O s 2 0.164856 1 O s Vector 5 Occ=2.000000D+00 E=-4.960856D-01 - MO Center= -6.2D-10, 1.4D-15, 1.0D-01, r^2= 6.0D-01 + MO Center= -6.2D-10, 1.3D-13, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641186 1 O py 8 0.509849 1 O py Vector 6 Occ=0.000000D+00 E= 2.006283D-01 - MO Center= 2.4D-08, -1.4D-14, -6.7D-01, r^2= 2.5D+00 + MO Center= 2.4D-08, 9.7D-15, -6.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.311748 1 O s 19 -0.998001 3 H s - 17 -0.998001 2 H s 9 -0.522406 1 O pz + 6 1.311748 1 O s 17 -0.998001 2 H s + 19 -0.998001 3 H s 9 -0.522406 1 O pz 5 -0.237668 1 O pz Vector 7 Occ=0.000000D+00 E= 2.911998D-01 - MO Center= -2.6D-08, 2.5D-16, -6.2D-01, r^2= 2.6D+00 + MO Center= -2.6D-08, -9.8D-16, -6.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.307673 2 H s 19 -1.307673 3 H s 7 0.807134 1 O px 3 0.343982 1 O px Vector 8 Occ=0.000000D+00 E= 9.950718D-01 - MO Center= 4.4D-08, 2.2D-16, -1.5D-01, r^2= 1.6D+00 + MO Center= 4.4D-08, -9.5D-16, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.838018 3 H s 16 -0.838018 2 H s - 19 -0.599175 3 H s 17 0.599175 2 H s + 16 -0.838018 2 H s 18 0.838018 3 H s + 17 0.599175 2 H s 19 -0.599175 3 H s 7 -0.482099 1 O px 12 -0.343737 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.108738D+00 - MO Center= -1.2D-08, -2.9D-15, -3.8D-01, r^2= 1.5D+00 + MO Center= -1.2D-08, -3.4D-14, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.326409 1 O s 16 0.796109 2 H s @@ -192672,7 +193552,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.220863 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.147664D+00 - MO Center= -1.1D-08, -1.0D-13, 5.0D-01, r^2= 9.9D-01 + MO Center= -1.1D-08, -9.7D-13, 5.0D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.370846 1 O s 5 -0.842615 1 O pz @@ -192682,37 +193562,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.187764 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.167162D+00 - MO Center= -4.1D-10, 1.0D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -4.1D-10, 8.7D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036837 1 O py 4 -0.961716 1 O py Vector 12 Occ=0.000000D+00 E= 1.366499D+00 - MO Center= -1.0D-08, -1.1D-15, 1.0D-01, r^2= 1.4D+00 + MO Center= -1.0D-08, -2.4D-15, 1.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.522112 1 O px 3 -1.024983 1 O px 17 0.821752 2 H s 19 -0.821752 3 H s Vector 13 Occ=0.000000D+00 E= 1.440644D+00 - MO Center= -1.9D-09, -3.6D-15, -3.8D-01, r^2= 1.3D+00 + MO Center= -1.9D-09, 6.9D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.315409 1 O s 2 -1.333227 1 O s 9 -1.204504 1 O pz 17 -0.687848 2 H s 19 -0.687848 3 H s 10 -0.636497 1 O dxx 5 0.541214 1 O pz 15 -0.397675 1 O dzz - 18 -0.367511 3 H s 16 -0.367511 2 H s + 16 -0.367511 2 H s 18 -0.367511 3 H s Vector 14 Occ=0.000000D+00 E= 2.025364D+00 - MO Center= -2.3D-10, -6.5D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -2.3D-10, -5.1D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.001097 1 O dzz 10 -0.618609 1 O dxx 13 -0.325176 1 O dyy 6 -0.197192 1 O s Vector 15 Occ=0.000000D+00 E= 2.045535D+00 - MO Center= 1.3D-10, -1.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 1.3D-10, 5.5D-16, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -192720,13 +193600,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.515083912480 0.000000000000 0.000000030186 - 0.000000000000 6.901586684016 0.000000000000 - 0.000000030186 0.000000000000 4.386502771536 + 2.515083912642 0.000000000000 0.000000030188 + 0.000000000000 6.901586684205 0.000000000000 + 0.000000030188 0.000000000000 4.386502771562 Mulliken analysis of the total density -------------------------------------- @@ -192742,17 +193622,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.903284 0.000000 -0.089628 2 2 0 0 -3.083821 0.000000 4.352445 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.440288 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.393542 0.000000 2.248837 NWChem Property Module @@ -192765,18 +193645,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9032838939 A.U. DMX 0.0000000023 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9032838939 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9032838939 A.U. Dipole moment 2.2959360008 Debye(s) DMX 0.0000000058 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.2959360008 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.2959360008 DEBYE(S) @@ -192797,8 +193677,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -192812,7 +193692,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 109.0s + Forming initial guess at 211.5s Loading old vectors from job with title : @@ -192820,7 +193700,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 109.0s + Starting SCF solution at 211.5s @@ -192835,99 +193715,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0047616694 7.09D-02 3.61D-02 102.2 - 2 -76.0051287534 4.43D-03 2.61D-03 102.2 - 3 -76.0051315335 1.88D-05 7.32D-06 102.2 - 4 -76.0051315335 6.27D-08 4.46D-08 102.3 + 1 -76.0047616694 7.09D-02 3.61D-02 207.9 + 2 -76.0051287534 4.43D-03 2.61D-03 207.9 + 3 -76.0051315335 1.88D-05 7.32D-06 208.0 + 4 -76.0051315335 6.27D-08 4.46D-08 208.1 Final RHF results ------------------ - Total SCF energy = -76.005131533502 - One-electron energy = -122.370735916268 - Two-electron energy = 37.561151803409 - Nuclear repulsion energy = 8.804452579357 + Total SCF energy = -76.005131533501 + One-electron energy = -122.370735916408 + Two-electron energy = 37.561151803486 + Nuclear repulsion energy = 8.804452579422 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5658 - 2 -1.3183 - 3 -0.6913 - 4 -0.5553 - 5 -0.4935 - 6 0.2014 - 7 0.2933 - 8 1.0227 - 9 1.0855 - 10 1.1510 - 11 1.1691 - 12 1.3741 - 13 1.4158 - 14 2.0409 - 15 2.0416 + 1 -20.5658 + 2 -1.3183 + 3 -0.6913 + 4 -0.5553 + 5 -0.4935 + 6 0.2014 + 7 0.2933 + 8 1.0227 + 9 1.0855 + 10 1.1510 + 11 1.1691 + 12 1.3741 + 13 1.4158 + 14 2.0409 + 15 2.0416 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.318254D+00 - MO Center= -4.0D-09, -2.8D-15, -3.9D-02, r^2= 5.2D-01 + MO Center= -4.0D-09, -1.7D-14, -3.9D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477930 1 O s 6 0.457809 1 O s 1 -0.211263 1 O s Vector 3 Occ=2.000000D+00 E=-6.913206D-01 - MO Center= 3.6D-09, 1.2D-14, -1.1D-01, r^2= 8.2D-01 + MO Center= 3.6D-09, 2.9D-15, -1.1D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.498589 1 O px 7 0.311561 1 O px 16 -0.227950 2 H s 18 0.227950 3 H s Vector 4 Occ=2.000000D+00 E=-5.553094D-01 - MO Center= 2.8D-09, 3.1D-15, 1.5D-01, r^2= 7.2D-01 + MO Center= 2.8D-09, -3.0D-14, 1.5D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.555226 1 O pz 9 0.411074 1 O pz 6 0.308884 1 O s 2 0.156357 1 O s Vector 5 Occ=2.000000D+00 E=-4.934937D-01 - MO Center= -7.1D-10, -3.4D-16, 9.8D-02, r^2= 6.0D-01 + MO Center= -7.1D-10, 1.3D-13, 9.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640146 1 O py 8 0.511021 1 O py Vector 6 Occ=0.000000D+00 E= 2.013764D-01 - MO Center= 2.8D-08, -1.3D-14, -6.1D-01, r^2= 2.6D+00 + MO Center= 2.8D-08, 1.0D-14, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.331550 1 O s 19 -1.005769 3 H s - 17 -1.005769 2 H s 9 -0.497011 1 O pz + 6 1.331550 1 O s 17 -1.005769 2 H s + 19 -1.005769 3 H s 9 -0.497011 1 O pz 5 -0.228215 1 O pz Vector 7 Occ=0.000000D+00 E= 2.933455D-01 - MO Center= -3.1D-08, 2.5D-16, -5.9D-01, r^2= 2.7D+00 + MO Center= -3.1D-08, -9.7D-16, -5.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.304009 2 H s 19 -1.304009 3 H s 7 0.824694 1 O px 3 0.340516 1 O px Vector 8 Occ=0.000000D+00 E= 1.022734D+00 - MO Center= 8.6D-08, 3.3D-16, -1.1D-01, r^2= 1.5D+00 + MO Center= 8.6D-08, -1.2D-15, -1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.845144 3 H s 16 -0.845143 2 H s - 19 -0.559948 3 H s 17 0.559948 2 H s + 16 -0.845143 2 H s 18 0.845144 3 H s + 17 0.559948 2 H s 19 -0.559948 3 H s 7 -0.503664 1 O px 12 -0.361086 1 O dxz 3 -0.159828 1 O px Vector 9 Occ=0.000000D+00 E= 1.085535D+00 - MO Center= -5.5D-08, -8.6D-17, -4.5D-01, r^2= 1.4D+00 + MO Center= -5.5D-08, -6.7D-14, -4.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.848059 2 H s 18 0.848059 3 H s @@ -192937,7 +193817,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.168108 1 O pz 15 -0.162187 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.150986D+00 - MO Center= -6.9D-09, -1.0D-13, 5.9D-01, r^2= 9.7D-01 + MO Center= -6.9D-09, -9.9D-13, 5.9D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.563265 1 O s 5 -0.821506 1 O pz @@ -192946,36 +193826,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.243825 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.169145D+00 - MO Center= -4.6D-10, 1.1D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -4.6D-10, 9.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036317 1 O py 4 -0.962407 1 O py Vector 12 Occ=0.000000D+00 E= 1.374082D+00 - MO Center= -6.1D-09, -1.2D-15, 1.1D-01, r^2= 1.4D+00 + MO Center= -6.1D-09, -2.1D-15, 1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.561597 1 O px 3 -1.026261 1 O px 17 0.817992 2 H s 19 -0.817992 3 H s Vector 13 Occ=0.000000D+00 E= 1.415770D+00 - MO Center= -7.3D-09, -6.3D-15, -4.0D-01, r^2= 1.3D+00 + MO Center= -7.3D-09, 8.6D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.406653 1 O s 2 -1.393766 1 O s 9 -1.122672 1 O pz 17 -0.741778 2 H s 19 -0.741777 3 H s 10 -0.633113 1 O dxx 5 0.547886 1 O pz 15 -0.390432 1 O dzz - 13 -0.296306 1 O dyy 18 -0.276338 3 H s + 13 -0.296306 1 O dyy 16 -0.276338 2 H s Vector 14 Occ=0.000000D+00 E= 2.040863D+00 - MO Center= -5.0D-13, -1.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -5.0D-13, 2.5D-16, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.041550D+00 - MO Center= -2.6D-10, -7.5D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -2.6D-10, -8.1D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.015795 1 O dzz 10 -0.520983 1 O dxx @@ -192988,9 +193868,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.175579770993 0.000000000000 0.000000033540 - 0.000000000000 6.904857709021 0.000000000000 - 0.000000033540 0.000000000000 4.729277938028 + 2.175579770606 0.000000000000 0.000000033541 + 0.000000000000 6.904857708942 0.000000000000 + 0.000000033541 0.000000000000 4.729277938336 Mulliken analysis of the total density -------------------------------------- @@ -193006,17 +193886,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.860180 0.000000 -0.016604 2 2 0 0 -2.862404 0.000000 4.692559 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.436020 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.535103 0.000000 1.944605 NWChem Property Module @@ -193031,19 +193911,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8601803402 A.U. + Dipole moment 0.8601803401 A.U. DMX 0.0000000031 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8601803402 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8601803401 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8601803402 A.U. + Total dipole 0.8601803401 A.U. - Dipole moment 2.1863768672 Debye(s) + Dipole moment 2.1863768671 Debye(s) DMX 0.0000000078 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1863768672 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1863768671 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1863768672 DEBYE(S) + Total dipole 2.1863768671 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -193061,8 +193941,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -193076,7 +193956,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 109.1s + Forming initial guess at 211.8s Loading old vectors from job with title : @@ -193084,7 +193964,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 109.1s + Starting SCF solution at 211.8s @@ -193099,100 +193979,100 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0022326843 7.07D-02 3.62D-02 102.3 - 2 -76.0025824972 2.76D-03 1.81D-03 102.3 - 3 -76.0025837440 2.62D-06 1.54D-06 102.4 - 4 -76.0025837440 5.40D-08 2.24D-08 102.4 + 1 -76.0022326843 7.07D-02 3.62D-02 208.2 + 2 -76.0025824972 2.76D-03 1.81D-03 208.2 + 3 -76.0025837440 2.62D-06 1.54D-06 208.3 + 4 -76.0025837440 5.40D-08 2.24D-08 208.4 Final RHF results ------------------ - Total SCF energy = -76.002583743952 - One-electron energy = -122.371678376851 - Two-electron energy = 37.576906561511 - Nuclear repulsion energy = 8.792188071387 + Total SCF energy = -76.002583743955 + One-electron energy = -122.371678377283 + Two-electron energy = 37.576906561711 + Nuclear repulsion energy = 8.792188071617 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5616 - 2 -1.3134 - 3 -0.7003 - 4 -0.5431 - 5 -0.4905 - 6 0.2005 - 7 0.2946 - 8 1.0533 - 9 1.0534 - 10 1.1559 - 11 1.1713 - 12 1.3825 - 13 1.3950 - 14 2.0371 - 15 2.0584 + 1 -20.5616 + 2 -1.3134 + 3 -0.7003 + 4 -0.5431 + 5 -0.4905 + 6 0.2005 + 7 0.2946 + 8 1.0533 + 9 1.0534 + 10 1.1559 + 11 1.1713 + 12 1.3825 + 13 1.3950 + 14 2.0371 + 15 2.0584 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.313410D+00 - MO Center= -4.7D-09, -1.9D-15, -3.2D-02, r^2= 5.2D-01 + MO Center= -4.7D-09, -1.8D-14, -3.2D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478494 1 O s 6 0.459439 1 O s 1 -0.211705 1 O s Vector 3 Occ=2.000000D+00 E=-7.003131D-01 - MO Center= 4.4D-09, 1.2D-14, -9.7D-02, r^2= 8.2D-01 + MO Center= 4.4D-09, 2.9D-15, -9.7D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495986 1 O px 7 0.308526 1 O px 16 -0.229904 2 H s 18 0.229904 3 H s Vector 4 Occ=2.000000D+00 E=-5.430823D-01 - MO Center= 2.8D-09, 3.4D-15, 1.5D-01, r^2= 7.1D-01 + MO Center= 2.8D-09, -3.3D-14, 1.5D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.562429 1 O pz 9 0.422365 1 O pz 6 0.297146 1 O s Vector 5 Occ=2.000000D+00 E=-4.905173D-01 - MO Center= -8.0D-10, -2.7D-15, 9.4D-02, r^2= 6.0D-01 + MO Center= -8.0D-10, 1.4D-13, 9.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639085 1 O py 8 0.512219 1 O py Vector 6 Occ=0.000000D+00 E= 2.005120D-01 - MO Center= 3.3D-08, -1.3D-14, -5.5D-01, r^2= 2.7D+00 + MO Center= 3.3D-08, 1.0D-14, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.342819 1 O s 19 -1.008041 3 H s - 17 -1.008041 2 H s 9 -0.469491 1 O pz + 6 1.342819 1 O s 17 -1.008041 2 H s + 19 -1.008041 3 H s 9 -0.469491 1 O pz 5 -0.219286 1 O pz Vector 7 Occ=0.000000D+00 E= 2.945639D-01 - MO Center= -3.7D-08, 2.6D-16, -5.6D-01, r^2= 2.8D+00 + MO Center= -3.7D-08, -9.8D-16, -5.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.299036 2 H s 19 -1.299036 3 H s 7 0.840784 1 O px 3 0.337225 1 O px Vector 8 Occ=0.000000D+00 E= 1.053313D+00 - MO Center= 5.1D-05, 1.6D-15, -4.4D-01, r^2= 1.3D+00 + MO Center= 5.1D-05, -9.3D-14, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.861081 3 H s 16 0.861008 2 H s - 19 -0.577060 3 H s 17 -0.577014 2 H s + 16 0.861008 2 H s 18 0.861081 3 H s + 17 -0.577014 2 H s 19 -0.577060 3 H s 6 0.471734 1 O s 2 -0.370209 1 O s 9 0.244770 1 O pz 13 -0.216525 1 O dyy 5 0.174914 1 O pz Vector 9 Occ=0.000000D+00 E= 1.053421D+00 - MO Center= -5.1D-05, 4.4D-16, -8.5D-02, r^2= 1.5D+00 + MO Center= -5.1D-05, -1.1D-15, -8.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.853176 2 H s 18 -0.853101 3 H s @@ -193201,7 +194081,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.199184 1 O px Vector 10 Occ=0.000000D+00 E= 1.155867D+00 - MO Center= -4.6D-09, -1.1D-13, 5.9D-01, r^2= 9.8D-01 + MO Center= -4.6D-09, -1.1D-12, 5.9D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.580511 1 O s 5 -0.817422 1 O pz @@ -193210,36 +194090,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.258660 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.171306D+00 - MO Center= -5.1D-10, 1.2D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -5.1D-10, 9.8D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035783 1 O py 4 -0.963111 1 O py Vector 12 Occ=0.000000D+00 E= 1.382501D+00 - MO Center= 2.4D-08, -1.3D-15, 1.3D-01, r^2= 1.4D+00 + MO Center= 2.4D-08, -2.4D-15, 1.3D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.607100 1 O px 3 -1.024206 1 O px - 19 -0.808381 3 H s 17 0.808381 2 H s + 17 0.808381 2 H s 19 -0.808381 3 H s Vector 13 Occ=0.000000D+00 E= 1.395041D+00 - MO Center= -3.8D-08, -9.5D-15, -4.1D-01, r^2= 1.4D+00 + MO Center= -3.8D-08, 1.0D-13, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.463175 1 O s 2 -1.440732 1 O s 9 -1.034563 1 O pz 17 -0.782681 2 H s 19 -0.782681 3 H s 10 -0.619201 1 O dxx 5 0.545116 1 O pz 15 -0.395342 1 O dzz - 13 -0.346888 1 O dyy 18 -0.191662 3 H s + 13 -0.346888 1 O dyy 16 -0.191662 2 H s Vector 14 Occ=0.000000D+00 E= 2.037070D+00 - MO Center= -9.5D-11, -1.0D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -9.5D-11, -7.6D-17, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.058362D+00 - MO Center= -3.0D-10, -7.6D-15, 1.5D-01, r^2= 6.2D-01 + MO Center= -3.0D-10, -1.1D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.014826 1 O dzz 13 -0.528714 1 O dyy @@ -193252,9 +194132,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.860680764951 0.000000000000 0.000000036756 - 0.000000000000 6.945627595258 0.000000000000 - 0.000000036756 0.000000000000 5.084946830308 + 1.860680764613 0.000000000000 0.000000036757 + 0.000000000000 6.945627594912 0.000000000000 + 0.000000036757 0.000000000000 5.084946830299 Mulliken analysis of the total density -------------------------------------- @@ -193270,17 +194150,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.815082 0.000000 0.056420 2 2 0 0 -2.638526 0.000000 5.045466 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.436892 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.672168 0.000000 1.663433 NWChem Property Module @@ -193297,17 +194177,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8150817053 A.U. DMX 0.0000000040 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8150817053 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8150817053 A.U. - Dipole moment 2.0717467050 Debye(s) + Dipole moment 2.0717467049 Debye(s) DMX 0.0000000102 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0717467050 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0717467049 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0717467050 DEBYE(S) + Total dipole 2.0717467049 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -193325,8 +194205,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -193340,7 +194220,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 109.3s + Forming initial guess at 212.0s Loading old vectors from job with title : @@ -193348,7 +194228,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 109.3s + Starting SCF solution at 212.0s @@ -193363,100 +194243,100 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9973337679 7.20D-02 3.60D-02 102.4 - 2 -75.9976858290 4.32D-03 1.89D-03 102.5 - 3 -75.9976880940 1.77D-05 6.96D-06 102.5 - 4 -75.9976880941 3.68D-08 2.29D-08 102.5 + 1 -75.9973337679 7.20D-02 3.60D-02 208.4 + 2 -75.9976858290 4.32D-03 1.89D-03 208.5 + 3 -75.9976880940 1.77D-05 6.96D-06 208.6 + 4 -75.9976880941 3.68D-08 2.29D-08 208.7 Final RHF results ------------------ - Total SCF energy = -75.997688094066 - One-electron energy = -122.330911726218 - Two-electron energy = 37.576361598011 - Nuclear repulsion energy = 8.756862034142 + Total SCF energy = -75.997688094073 + One-electron energy = -122.330911726961 + Two-electron energy = 37.576361598340 + Nuclear repulsion energy = 8.756862034548 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5575 - 2 -1.3074 - 3 -0.7065 - 4 -0.5306 - 5 -0.4871 - 6 0.1979 - 7 0.2950 - 8 1.0170 - 9 1.0855 - 10 1.1614 - 11 1.1737 - 12 1.3780 - 13 1.3928 - 14 2.0344 - 15 2.0742 + 1 -20.5575 + 2 -1.3074 + 3 -0.7065 + 4 -0.5306 + 5 -0.4871 + 6 0.1979 + 7 0.2950 + 8 1.0170 + 9 1.0855 + 10 1.1614 + 11 1.1737 + 12 1.3780 + 13 1.3928 + 14 2.0344 + 15 2.0742 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.307364D+00 - MO Center= -5.4D-09, -8.1D-16, -2.4D-02, r^2= 5.2D-01 + MO Center= -5.4D-09, -1.9D-14, -2.4D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478873 1 O s 6 0.461804 1 O s 1 -0.212133 1 O s Vector 3 Occ=2.000000D+00 E=-7.065437D-01 - MO Center= 5.1D-09, 1.2D-14, -8.8D-02, r^2= 8.3D-01 + MO Center= 5.1D-09, 2.9D-15, -8.8D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493278 1 O px 7 0.306623 1 O px 16 -0.231269 2 H s 18 0.231269 3 H s Vector 4 Occ=2.000000D+00 E=-5.306177D-01 - MO Center= 2.8D-09, 4.1D-15, 1.5D-01, r^2= 7.1D-01 + MO Center= 2.8D-09, -3.8D-14, 1.5D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.569244 1 O pz 9 0.433805 1 O pz 6 0.284058 1 O s Vector 5 Occ=2.000000D+00 E=-4.871108D-01 - MO Center= -8.9D-10, -5.9D-15, 9.0D-02, r^2= 6.0D-01 + MO Center= -8.9D-10, 1.5D-13, 9.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637986 1 O py 8 0.513459 1 O py Vector 6 Occ=0.000000D+00 E= 1.979191D-01 - MO Center= 3.8D-08, -1.3D-14, -4.9D-01, r^2= 2.7D+00 + MO Center= 3.8D-08, 1.1D-14, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.345576 1 O s 19 -1.004727 3 H s - 17 -1.004727 2 H s 9 -0.439976 1 O pz + 6 1.345576 1 O s 17 -1.004727 2 H s + 19 -1.004727 3 H s 9 -0.439976 1 O pz 5 -0.210510 1 O pz Vector 7 Occ=0.000000D+00 E= 2.949756D-01 - MO Center= -4.2D-08, 2.7D-16, -5.3D-01, r^2= 2.9D+00 + MO Center= -4.2D-08, -9.9D-16, -5.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.292462 2 H s 19 -1.292462 3 H s 7 0.855394 1 O px 3 0.334354 1 O px Vector 8 Occ=0.000000D+00 E= 1.016979D+00 - MO Center= 1.1D-07, 3.2D-15, -4.2D-01, r^2= 1.3D+00 + MO Center= 1.1D-07, -1.1D-13, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.858754 3 H s 16 0.858754 2 H s - 19 -0.553579 3 H s 17 -0.553579 2 H s + 16 0.858754 2 H s 18 0.858754 3 H s + 17 -0.553579 2 H s 19 -0.553579 3 H s 2 -0.254245 1 O s 6 0.244229 1 O s - 9 0.238447 1 O pz 13 -0.167224 1 O dyy - 10 0.167131 1 O dxx 5 0.157661 1 O pz + 9 0.238447 1 O pz 10 0.167131 1 O dxx + 13 -0.167224 1 O dyy 5 0.157661 1 O pz Vector 9 Occ=0.000000D+00 E= 1.085495D+00 - MO Center= -7.8D-08, 4.3D-16, -7.3D-02, r^2= 1.5D+00 + MO Center= -7.8D-08, -1.2D-15, -7.3D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.860723 2 H s 18 -0.860723 3 H s @@ -193465,46 +194345,46 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.253326 1 O px Vector 10 Occ=0.000000D+00 E= 1.161359D+00 - MO Center= -3.4D-09, -1.3D-13, 5.7D-01, r^2= 1.0D+00 + MO Center= -3.4D-09, -1.2D-12, 5.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.534671 1 O s 5 -0.825173 1 O pz 9 0.795457 1 O pz 2 -0.751221 1 O s 10 -0.285694 1 O dxx 15 -0.279148 1 O dzz - 13 -0.257149 1 O dyy 19 -0.155081 3 H s - 17 -0.155081 2 H s + 13 -0.257149 1 O dyy 17 -0.155081 2 H s + 19 -0.155081 3 H s Vector 11 Occ=0.000000D+00 E= 1.173690D+00 - MO Center= -5.7D-10, 1.4D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -5.7D-10, 1.1D-12, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035224 1 O py 4 -0.963840 1 O py Vector 12 Occ=0.000000D+00 E= 1.377989D+00 - MO Center= 3.8D-08, -1.4D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= 3.9D-08, 1.2D-13, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.493139 1 O s 2 -1.475122 1 O s - 9 -0.945470 1 O pz 19 -0.808779 3 H s - 17 -0.808778 2 H s 10 -0.602723 1 O dxx + 9 -0.945470 1 O pz 17 -0.808778 2 H s + 19 -0.808779 3 H s 10 -0.602723 1 O dxx 5 0.531690 1 O pz 15 -0.406621 1 O dzz 13 -0.385385 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.392820D+00 - MO Center= -5.4D-08, -1.0D-15, 1.6D-01, r^2= 1.3D+00 + MO Center= -5.4D-08, -3.0D-15, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.658971 1 O px 3 -1.016385 1 O px 17 0.790362 2 H s 19 -0.790362 3 H s Vector 14 Occ=0.000000D+00 E= 2.034368D+00 - MO Center= -1.7D-10, -1.0D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.7D-10, 7.2D-16, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.074200D+00 - MO Center= -3.6D-10, -7.2D-15, 1.4D-01, r^2= 6.2D-01 + MO Center= -3.6D-10, -1.3D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.003130 1 O dzz 13 -0.608156 1 O dyy @@ -193517,9 +194397,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.570386894354 0.000000000000 0.000000039837 - 0.000000000000 7.023896342728 0.000000000000 - 0.000000039837 0.000000000000 5.453509448375 + 1.570386894062 0.000000000000 0.000000039838 + 0.000000000000 7.023896342087 0.000000000000 + 0.000000039838 0.000000000000 5.453509448025 Mulliken analysis of the total density -------------------------------------- @@ -193535,17 +194415,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.767711 0.000000 0.129444 2 2 0 0 -2.410726 0.000000 5.411167 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.442964 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.804372 0.000000 1.405319 NWChem Property Module @@ -193562,17 +194442,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7677106532 A.U. DMX 0.0000000051 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7677106532 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7677106532 A.U. - Dipole moment 1.9513405905 Debye(s) + Dipole moment 1.9513405904 Debye(s) DMX 0.0000000131 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9513405905 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9513405904 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9513405905 DEBYE(S) + Total dipole 1.9513405904 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -193590,8 +194470,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -193605,7 +194485,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 109.4s + Forming initial guess at 212.3s Loading old vectors from job with title : @@ -193613,7 +194493,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 109.4s + Starting SCF solution at 212.3s @@ -193628,99 +194508,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9902564220 7.41D-02 3.62D-02 102.6 - 2 -75.9906330566 1.78D-03 1.13D-03 102.6 - 3 -75.9906335942 1.18D-06 6.72D-07 102.6 - 4 -75.9906335942 9.48D-08 4.71D-08 102.7 + 1 -75.9902564221 7.41D-02 3.62D-02 208.7 + 2 -75.9906330566 1.78D-03 1.13D-03 208.8 + 3 -75.9906335942 1.18D-06 6.72D-07 208.9 + 4 -75.9906335942 9.48D-08 4.71D-08 208.9 Final RHF results ------------------ - Total SCF energy = -75.990633594165 - One-electron energy = -122.250075287089 - Two-electron energy = 37.560432630993 - Nuclear repulsion energy = 8.699009061931 + Total SCF energy = -75.990633594178 + One-electron energy = -122.250075288153 + Two-electron energy = 37.560432631455 + Nuclear repulsion energy = 8.699009062520 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5533 - 2 -1.3001 - 3 -0.7098 - 4 -0.5181 - 5 -0.4832 - 6 0.1935 - 7 0.2947 - 8 0.9804 - 9 1.1166 - 10 1.1671 - 11 1.1763 - 12 1.3634 - 13 1.4067 - 14 2.0329 - 15 2.0884 + 1 -20.5533 + 2 -1.3001 + 3 -0.7098 + 4 -0.5181 + 5 -0.4832 + 6 0.1935 + 7 0.2947 + 8 0.9804 + 9 1.1166 + 10 1.1671 + 11 1.1763 + 12 1.3634 + 13 1.4067 + 14 2.0329 + 15 2.0884 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.300134D+00 - MO Center= -6.0D-09, 3.5D-15, -1.6D-02, r^2= 5.2D-01 + MO Center= -6.0D-09, 5.1D-15, -1.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479061 1 O s 6 0.464758 1 O s 1 -0.212531 1 O s Vector 3 Occ=2.000000D+00 E=-7.098277D-01 - MO Center= 5.8D-09, 1.2D-14, -7.8D-02, r^2= 8.4D-01 + MO Center= 5.8D-09, 2.8D-15, -7.8D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490321 1 O px 7 0.305909 1 O px 16 -0.232060 2 H s 18 0.232060 3 H s Vector 4 Occ=2.000000D+00 E=-5.180954D-01 - MO Center= 2.7D-09, -4.2D-15, 1.5D-01, r^2= 7.0D-01 + MO Center= 2.7D-09, -4.5D-14, 1.5D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575764 1 O pz 9 0.445339 1 O pz 6 0.269431 1 O s Vector 5 Occ=2.000000D+00 E=-4.832286D-01 - MO Center= -9.8D-10, 5.0D-16, 8.6D-02, r^2= 6.1D-01 + MO Center= -9.8D-10, 3.5D-14, 8.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636835 1 O py 8 0.514756 1 O py Vector 6 Occ=0.000000D+00 E= 1.935008D-01 - MO Center= 4.4D-08, -1.3D-14, -4.3D-01, r^2= 2.8D+00 + MO Center= 4.4D-08, 1.7D-14, -4.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.340046 1 O s 19 -0.995937 3 H s - 17 -0.995937 2 H s 9 -0.408579 1 O pz + 6 1.340046 1 O s 17 -0.995937 2 H s + 19 -0.995937 3 H s 9 -0.408579 1 O pz 5 -0.201474 1 O pz Vector 7 Occ=0.000000D+00 E= 2.947098D-01 - MO Center= -4.8D-08, 2.6D-16, -4.9D-01, r^2= 3.0D+00 + MO Center= -4.8D-08, 1.1D-16, -4.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.284058 2 H s 19 -1.284058 3 H s 7 0.868425 1 O px 3 0.332108 1 O px Vector 8 Occ=0.000000D+00 E= 9.804128D-01 - MO Center= 7.1D-08, 3.3D-15, -4.0D-01, r^2= 1.4D+00 + MO Center= 7.1D-08, -1.3D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.850042 3 H s 16 0.850042 2 H s - 19 -0.548076 3 H s 17 -0.548076 2 H s + 16 0.850042 2 H s 18 0.850042 3 H s + 17 -0.548076 2 H s 19 -0.548076 3 H s 9 0.222472 1 O pz 10 0.193221 1 O dxx 2 -0.173144 1 O s Vector 9 Occ=0.000000D+00 E= 1.116553D+00 - MO Center= -3.6D-08, 9.1D-16, -7.5D-02, r^2= 1.5D+00 + MO Center= -3.6D-08, -1.2D-17, -7.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.865346 2 H s 18 -0.865346 3 H s @@ -193729,33 +194609,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.324987 1 O px Vector 10 Occ=0.000000D+00 E= 1.167073D+00 - MO Center= -2.7D-09, 7.6D-14, 5.5D-01, r^2= 1.0D+00 + MO Center= -2.7D-09, -4.4D-13, 5.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.461676 1 O s 5 -0.838649 1 O pz 9 0.827348 1 O pz 2 -0.717226 1 O s - 15 -0.265892 1 O dzz 10 -0.265658 1 O dxx - 13 -0.248362 1 O dyy 19 -0.162631 3 H s - 17 -0.162631 2 H s + 10 -0.265658 1 O dxx 15 -0.265892 1 O dzz + 13 -0.248362 1 O dyy 17 -0.162631 2 H s + 19 -0.162631 3 H s Vector 11 Occ=0.000000D+00 E= 1.176346D+00 - MO Center= -6.2D-10, -7.8D-14, 9.8D-02, r^2= 1.1D+00 + MO Center= -6.2D-10, 4.3D-13, 9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034633 1 O py 4 -0.964601 1 O py Vector 12 Occ=0.000000D+00 E= 1.363363D+00 - MO Center= 1.0D-08, -1.0D-15, -3.9D-01, r^2= 1.5D+00 + MO Center= 1.0D-08, 1.6D-14, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.506354 1 O s 2 -1.500448 1 O s - 9 -0.858306 1 O pz 19 -0.821917 3 H s - 17 -0.821917 2 H s 10 -0.588099 1 O dxx + 9 -0.858306 1 O pz 17 -0.821917 2 H s + 19 -0.821917 3 H s 10 -0.588099 1 O dxx 5 0.509317 1 O pz 15 -0.420601 1 O dzz 13 -0.414345 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.406744D+00 - MO Center= -2.7D-08, -3.5D-16, 2.0D-01, r^2= 1.3D+00 + MO Center= -2.7D-08, -9.4D-16, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.714931 1 O px 3 -0.999176 1 O px @@ -193763,13 +194643,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.199284 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.032949D+00 - MO Center= -2.4D-10, -1.3D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -2.4D-10, -2.3D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.088385D+00 - MO Center= -4.4D-10, -5.4D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -4.4D-10, -1.5D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.985156 1 O dzz 13 -0.672871 1 O dyy @@ -193782,9 +194662,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.304698159202 0.000000000000 0.000000042781 - 0.000000000000 7.139663951431 0.000000000000 - 0.000000042781 0.000000000000 5.834965792228 + 1.304698158953 0.000000000000 0.000000042782 + 0.000000000000 7.139663950468 0.000000000000 + 0.000000042782 0.000000000000 5.834965791515 Mulliken analysis of the total density -------------------------------------- @@ -193807,10 +194687,10 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.717715 0.000000 0.202468 2 2 0 0 -2.177236 0.000000 5.789662 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.454152 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.931284 0.000000 1.170265 NWChem Property Module @@ -193832,12 +194712,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7177146953 A.U. - Dipole moment 1.8242625806 Debye(s) + Dipole moment 1.8242625805 Debye(s) DMX 0.0000000164 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8242625806 DMZEFC 0.0000000000 + DMZ -1.8242625805 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8242625806 DEBYE(S) + Total dipole 1.8242625805 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -193855,8 +194735,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -193870,7 +194750,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 109.6s + Forming initial guess at 212.6s Loading old vectors from job with title : @@ -193878,7 +194758,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 109.6s + Starting SCF solution at 212.6s @@ -193893,98 +194773,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9812026347 7.69D-02 3.67D-02 102.7 - 2 -75.9816186471 2.05D-03 1.27D-03 102.7 - 3 -75.9816193796 1.55D-06 8.28D-07 102.8 - 4 -75.9816193796 9.41D-08 5.37D-08 102.8 + 1 -75.9812026347 7.69D-02 3.67D-02 209.0 + 2 -75.9816186471 2.05D-03 1.27D-03 209.1 + 3 -75.9816193796 1.55D-06 8.28D-07 209.2 + 4 -75.9816193796 9.41D-08 5.37D-08 209.2 Final RHF results ------------------ - Total SCF energy = -75.981619379552 - One-electron energy = -122.131723607408 - Two-electron energy = 37.530374251207 - Nuclear repulsion energy = 8.619729976649 + Total SCF energy = -75.981619379575 + One-electron energy = -122.131723608802 + Two-electron energy = 37.530374251802 + Nuclear repulsion energy = 8.619729977425 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5491 - 2 -1.2918 - 3 -0.7101 - 4 -0.5057 - 5 -0.4788 - 6 0.1872 - 7 0.2939 - 8 0.9462 - 9 1.1435 - 10 1.1728 - 11 1.1793 - 12 1.3501 - 13 1.4266 - 14 2.0330 - 15 2.1009 + 1 -20.5491 + 2 -1.2918 + 3 -0.7101 + 4 -0.5057 + 5 -0.4788 + 6 0.1872 + 7 0.2939 + 8 0.9462 + 9 1.1435 + 10 1.1728 + 11 1.1793 + 12 1.3501 + 13 1.4266 + 14 2.0330 + 15 2.1009 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.291758D+00 - MO Center= -6.5D-09, 3.9D-15, -7.9D-03, r^2= 5.3D-01 + MO Center= -6.5D-09, 4.3D-15, -7.9D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479056 1 O s 6 0.468172 1 O s 1 -0.212893 1 O s Vector 3 Occ=2.000000D+00 E=-7.100816D-01 - MO Center= 6.4D-09, 1.2D-14, -6.8D-02, r^2= 8.6D-01 + MO Center= 6.4D-09, 2.8D-15, -6.8D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.486991 1 O px 7 0.306395 1 O px 16 -0.232292 2 H s 18 0.232292 3 H s Vector 4 Occ=2.000000D+00 E=-5.056963D-01 - MO Center= 2.6D-09, -3.2D-15, 1.5D-01, r^2= 7.0D-01 + MO Center= 2.6D-09, -5.0D-14, 1.5D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.582065 1 O pz 9 0.456859 1 O pz 6 0.253084 1 O s Vector 5 Occ=2.000000D+00 E=-4.788312D-01 - MO Center= -1.1D-09, -2.4D-15, 8.2D-02, r^2= 6.1D-01 + MO Center= -1.1D-09, 4.5D-14, 8.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635624 1 O py 8 0.516115 1 O py Vector 6 Occ=0.000000D+00 E= 1.872048D-01 - MO Center= 4.9D-08, -1.2D-14, -3.8D-01, r^2= 2.8D+00 + MO Center= 4.9D-08, 1.5D-14, -3.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.326629 1 O s 19 -0.982022 3 H s - 17 -0.982022 2 H s 9 -0.375390 1 O pz + 6 1.326629 1 O s 17 -0.982022 2 H s + 19 -0.982022 3 H s 9 -0.375390 1 O pz 5 -0.191744 1 O pz Vector 7 Occ=0.000000D+00 E= 2.938905D-01 - MO Center= -5.4D-08, 2.7D-16, -4.4D-01, r^2= 3.1D+00 + MO Center= -5.4D-08, 6.0D-17, -4.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.273627 2 H s 19 -1.273627 3 H s 7 0.879722 1 O px 3 0.330650 1 O px Vector 8 Occ=0.000000D+00 E= 9.462315D-01 - MO Center= 5.9D-08, 4.1D-15, -3.7D-01, r^2= 1.5D+00 + MO Center= 5.9D-08, -1.4D-14, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.839263 3 H s 16 0.839263 2 H s - 19 -0.557256 3 H s 17 -0.557255 2 H s + 16 0.839263 2 H s 18 0.839263 3 H s + 17 -0.557255 2 H s 19 -0.557256 3 H s 10 0.208453 1 O dxx 9 0.197759 1 O pz Vector 9 Occ=0.000000D+00 E= 1.143469D+00 - MO Center= -2.2D-08, 8.9D-16, -8.7D-02, r^2= 1.5D+00 + MO Center= -2.2D-08, -1.1D-17, -8.7D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.863297 2 H s 18 -0.863297 3 H s @@ -193993,23 +194873,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.265278 1 O px Vector 10 Occ=0.000000D+00 E= 1.172831D+00 - MO Center= -2.1D-09, 1.0D-13, 5.2D-01, r^2= 1.0D+00 + MO Center= -2.1D-09, -5.9D-13, 5.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.373555 1 O s 9 0.857138 1 O pz - 5 -0.854680 1 O pz 2 -0.674881 1 O s + 6 1.373555 1 O s 5 -0.854680 1 O pz + 9 0.857138 1 O pz 2 -0.674881 1 O s 15 -0.250251 1 O dzz 10 -0.244695 1 O dxx - 13 -0.235593 1 O dyy 19 -0.162807 3 H s - 17 -0.162806 2 H s + 13 -0.235593 1 O dyy 17 -0.162806 2 H s + 19 -0.162807 3 H s Vector 11 Occ=0.000000D+00 E= 1.179325D+00 - MO Center= -6.8D-10, -1.0D-13, 9.4D-02, r^2= 1.1D+00 + MO Center= -6.8D-10, 5.8D-13, 9.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034006 1 O py 4 -0.965401 1 O py Vector 12 Occ=0.000000D+00 E= 1.350119D+00 - MO Center= -7.9D-10, -4.9D-15, -3.7D-01, r^2= 1.6D+00 + MO Center= -7.9D-10, 2.2D-14, -3.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.509158 1 O s 2 -1.519698 1 O s @@ -194019,22 +194899,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.435239 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.426563D+00 - MO Center= -1.8D-08, -5.2D-16, 2.4D-01, r^2= 1.3D+00 + MO Center= -1.8D-08, -1.2D-15, 2.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.767997 1 O px 3 -0.969043 1 O px 17 0.716810 2 H s 19 -0.716810 3 H s - 12 0.280262 1 O dxz 18 -0.198919 3 H s - 16 0.198919 2 H s + 12 0.280262 1 O dxz 16 0.198919 2 H s + 18 -0.198919 3 H s Vector 14 Occ=0.000000D+00 E= 2.032970D+00 - MO Center= -3.1D-10, -1.3D-14, 9.6D-02, r^2= 6.1D-01 + MO Center= -3.1D-10, -2.1D-15, 9.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.100851D+00 - MO Center= -5.2D-10, -5.6D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -5.2D-10, -1.6D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.964565 1 O dzz 13 -0.724134 1 O dyy @@ -194047,9 +194927,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.063614559496 0.000000000000 0.000000045588 - 0.000000000000 7.292930421365 0.000000000000 - 0.000000045588 0.000000000000 6.229315861869 + 1.063614559286 0.000000000000 0.000000045589 + 0.000000000000 7.292930420055 0.000000000000 + 0.000000045589 0.000000000000 6.229315860769 Mulliken analysis of the total density -------------------------------------- @@ -194068,14 +194948,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.664705 0.000000 0.275492 2 2 0 0 -1.936160 0.000000 6.180950 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.470226 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.052389 0.000000 0.958270 NWChem Property Module @@ -194092,17 +194972,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6647045791 A.U. DMX 0.0000000079 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6647045791 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6647045791 A.U. - Dipole moment 1.6895232865 Debye(s) + Dipole moment 1.6895232864 Debye(s) DMX 0.0000000202 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.6895232865 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.6895232864 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6895232865 DEBYE(S) + Total dipole 1.6895232864 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -194120,8 +195000,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -194135,7 +195015,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 109.7s + Forming initial guess at 212.9s Loading old vectors from job with title : @@ -194143,7 +195023,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 109.7s + Starting SCF solution at 212.9s @@ -194158,98 +195038,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9703794851 7.98D-02 3.72D-02 102.8 - 2 -75.9708483880 2.40D-03 1.44D-03 102.9 - 3 -75.9708494066 2.21D-06 1.16D-06 102.9 - 4 -75.9708494066 2.79D-08 1.53D-08 102.9 + 1 -75.9703794851 7.98D-02 3.72D-02 209.3 + 2 -75.9708483880 2.40D-03 1.44D-03 209.3 + 3 -75.9708494066 2.21D-06 1.16D-06 209.4 + 4 -75.9708494066 2.79D-08 1.53D-08 209.5 Final RHF results ------------------ - Total SCF energy = -75.970849406579 - One-electron energy = -121.979130392141 - Two-electron energy = 37.487668306229 - Nuclear repulsion energy = 8.520612679333 + Total SCF energy = -75.970849406595 + One-electron energy = -121.979130393574 + Two-electron energy = 37.487668306873 + Nuclear repulsion energy = 8.520612680105 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5448 - 2 -1.2823 - 3 -0.7073 - 4 -0.4936 - 5 -0.4739 - 6 0.1790 - 7 0.2926 - 8 0.9160 - 9 1.1631 - 10 1.1785 - 11 1.1827 - 12 1.3376 - 13 1.4545 - 14 2.0345 - 15 2.1118 + 1 -20.5448 + 2 -1.2823 + 3 -0.7073 + 4 -0.4936 + 5 -0.4739 + 6 0.1790 + 7 0.2926 + 8 0.9160 + 9 1.1631 + 10 1.1785 + 11 1.1827 + 12 1.3376 + 13 1.4545 + 14 2.0345 + 15 2.1118 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.282293D+00 - MO Center= -7.0D-09, 4.4D-15, 2.4D-04, r^2= 5.3D-01 + MO Center= -7.0D-09, 3.2D-15, 2.4D-04, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478865 1 O s 6 0.471956 1 O s 1 -0.213218 1 O s Vector 3 Occ=2.000000D+00 E=-7.073233D-01 - MO Center= 7.0D-09, 1.2D-14, -5.6D-02, r^2= 8.7D-01 + MO Center= 7.0D-09, 2.8D-15, -5.6D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.483185 1 O px 7 0.308018 1 O px 16 -0.231992 2 H s 18 0.231992 3 H s Vector 4 Occ=2.000000D+00 E=-4.935953D-01 - MO Center= 2.4D-09, -1.7D-15, 1.4D-01, r^2= 6.9D-01 + MO Center= 2.4D-09, -5.8D-14, 1.4D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.588197 1 O pz 9 0.468212 1 O pz 6 0.234843 1 O s Vector 5 Occ=2.000000D+00 E=-4.738917D-01 - MO Center= -1.1D-09, -6.0D-15, 7.9D-02, r^2= 6.1D-01 + MO Center= -1.1D-09, 5.8D-14, 7.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634350 1 O py 8 0.517539 1 O py Vector 6 Occ=0.000000D+00 E= 1.790488D-01 - MO Center= 5.3D-08, -1.1D-14, -3.2D-01, r^2= 2.9D+00 + MO Center= 5.3D-08, 1.4D-14, -3.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.305903 1 O s 19 -0.963596 3 H s - 17 -0.963596 2 H s 9 -0.340491 1 O pz + 6 1.305903 1 O s 17 -0.963596 2 H s + 19 -0.963596 3 H s 9 -0.340491 1 O pz 5 -0.180882 1 O pz Vector 7 Occ=0.000000D+00 E= 2.926252D-01 - MO Center= -5.9D-08, 2.8D-16, -3.9D-01, r^2= 3.2D+00 + MO Center= -5.9D-08, 1.1D-17, -3.9D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.260993 2 H s 19 -1.260993 3 H s 7 0.889102 1 O px 3 0.330108 1 O px Vector 8 Occ=0.000000D+00 E= 9.159622D-01 - MO Center= 5.6D-08, 5.0D-15, -3.3D-01, r^2= 1.5D+00 + MO Center= 5.6D-08, -1.6D-14, -3.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.828622 3 H s 16 0.828622 2 H s - 19 -0.576906 3 H s 17 -0.576906 2 H s + 16 0.828622 2 H s 18 0.828622 3 H s + 17 -0.576906 2 H s 19 -0.576906 3 H s 10 0.217250 1 O dxx 9 0.167910 1 O pz Vector 9 Occ=0.000000D+00 E= 1.163071D+00 - MO Center= -1.5D-08, 8.0D-16, -9.9D-02, r^2= 1.5D+00 + MO Center= -1.5D-08, -4.6D-17, -9.9D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.852208 2 H s 18 -0.852208 3 H s @@ -194257,23 +195137,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.502322 1 O px 12 0.374793 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.178541D+00 - MO Center= -7.7D-10, 1.4D-13, 4.9D-01, r^2= 1.0D+00 + MO Center= -7.7D-10, -8.7D-13, 4.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.275046 1 O s 9 0.884991 1 O pz 5 -0.871617 1 O pz 2 -0.626931 1 O s 15 -0.232800 1 O dzz 10 -0.223104 1 O dxx - 13 -0.220202 1 O dyy 19 -0.158425 3 H s - 17 -0.158425 2 H s + 13 -0.220202 1 O dyy 17 -0.158425 2 H s + 19 -0.158425 3 H s Vector 11 Occ=0.000000D+00 E= 1.182669D+00 - MO Center= -7.3D-10, -1.4D-13, 8.9D-02, r^2= 1.1D+00 + MO Center= -7.3D-10, 8.4D-13, 8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033341 1 O py 4 -0.966241 1 O py Vector 12 Occ=0.000000D+00 E= 1.337648D+00 - MO Center= -9.5D-09, -1.0D-14, -3.4D-01, r^2= 1.6D+00 + MO Center= -9.5D-09, 3.2D-14, -3.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.504633 1 O s 2 -1.534694 1 O s @@ -194283,22 +195163,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.446098 1 O pz Vector 13 Occ=0.000000D+00 E= 1.454454D+00 - MO Center= -1.2D-08, -3.0D-16, 2.8D-01, r^2= 1.2D+00 + MO Center= -1.2D-08, -1.5D-15, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.808226 1 O px 3 -0.926537 1 O px 17 0.660560 2 H s 19 -0.660560 3 H s - 12 0.367668 1 O dxz 18 -0.293249 3 H s - 16 0.293249 2 H s + 12 0.367668 1 O dxz 16 0.293249 2 H s + 18 -0.293249 3 H s Vector 14 Occ=0.000000D+00 E= 2.034538D+00 - MO Center= -3.7D-10, -1.2D-14, 9.1D-02, r^2= 6.1D-01 + MO Center= -3.7D-10, -2.0D-15, 9.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.111844D+00 - MO Center= -6.0D-10, -4.8D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -6.0D-10, -1.7D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.944002 1 O dzz 13 -0.763864 1 O dyy @@ -194311,9 +195191,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.847136095234 0.000000000000 0.000000048259 - 0.000000000000 7.483695752532 0.000000000000 - 0.000000048259 0.000000000000 6.636559657298 + 0.847136094712 0.000000000000 0.000000048260 + 0.000000000000 7.483695751206 0.000000000000 + 0.000000048260 0.000000000000 6.636559656494 Mulliken analysis of the total density -------------------------------------- @@ -194329,17 +195209,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.608294 0.000000 0.348516 2 2 0 0 -1.685688 0.000000 6.585032 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.490825 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.167076 0.000000 0.769334 NWChem Property Module @@ -194354,19 +195234,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6082940985 A.U. + Dipole moment 0.6082940984 A.U. DMX 0.0000000097 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6082940985 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6082940984 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6082940985 A.U. + Total dipole 0.6082940984 A.U. - Dipole moment 1.5461410630 Debye(s) + Dipole moment 1.5461410627 Debye(s) DMX 0.0000000245 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.5461410630 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.5461410627 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5461410630 DEBYE(S) + Total dipole 1.5461410627 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -194384,8 +195264,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -194399,7 +195279,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 109.9s + Forming initial guess at 213.1s Loading old vectors from job with title : @@ -194407,7 +195287,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 109.9s + Starting SCF solution at 213.1s @@ -194422,122 +195302,122 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9579973561 8.27D-02 3.75D-02 103.0 - 2 -75.9585294634 2.81D-03 1.61D-03 103.0 - 3 -75.9585308588 3.23D-06 1.76D-06 103.1 - 4 -75.9585308588 4.66D-08 2.52D-08 103.1 + 1 -75.9579973561 8.27D-02 3.75D-02 209.5 + 2 -75.9585294635 2.81D-03 1.61D-03 209.6 + 3 -75.9585308588 3.23D-06 1.76D-06 209.7 + 4 -75.9585308588 4.66D-08 2.52D-08 209.8 Final RHF results ------------------ - Total SCF energy = -75.958530858760 - One-electron energy = -121.796043953514 - Two-electron energy = 37.433885491355 - Nuclear repulsion energy = 8.403627603398 + Total SCF energy = -75.958530858786 + One-electron energy = -121.796043955209 + Two-electron energy = 37.433885492105 + Nuclear repulsion energy = 8.403627604319 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5403 - 2 -1.2718 - 3 -0.7017 - 4 -0.4820 - 5 -0.4684 - 6 0.1691 - 7 0.2910 - 8 0.8903 - 9 1.1734 - 10 1.1841 - 11 1.1864 - 12 1.3257 - 13 1.4912 - 14 2.0377 - 15 2.1217 + 1 -20.5403 + 2 -1.2718 + 3 -0.7017 + 4 -0.4820 + 5 -0.4684 + 6 0.1691 + 7 0.2910 + 8 0.8903 + 9 1.1734 + 10 1.1841 + 11 1.1864 + 12 1.3257 + 13 1.4912 + 14 2.0377 + 15 2.1217 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.271823D+00 - MO Center= -7.3D-09, 4.8D-15, 8.3D-03, r^2= 5.4D-01 + MO Center= -7.3D-09, 1.6D-15, 8.3D-03, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478498 1 O s 6 0.476058 1 O s 1 -0.213513 1 O s Vector 3 Occ=2.000000D+00 E=-7.016675D-01 - MO Center= 7.4D-09, 1.2D-14, -4.5D-02, r^2= 9.0D-01 + MO Center= 7.4D-09, 2.8D-15, -4.5D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.478827 1 O px 7 0.310623 1 O px 16 -0.231210 2 H s 18 0.231210 3 H s Vector 4 Occ=2.000000D+00 E=-4.819556D-01 - MO Center= 2.1D-09, 7.5D-16, 1.3D-01, r^2= 6.8D-01 + MO Center= 2.1D-09, -7.0D-14, 1.3D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.594190 1 O pz 9 0.479214 1 O pz 6 0.214550 1 O s Vector 5 Occ=2.000000D+00 E=-4.684058D-01 - MO Center= -1.2D-09, -1.1D-14, 7.5D-02, r^2= 6.1D-01 + MO Center= -1.2D-09, 7.9D-14, 7.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.633019 1 O py 8 0.519018 1 O py Vector 6 Occ=0.000000D+00 E= 1.691374D-01 - MO Center= 5.7D-08, -9.8D-15, -2.7D-01, r^2= 2.9D+00 + MO Center= 5.7D-08, 1.3D-14, -2.7D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.278607 1 O s 19 -0.941518 3 H s - 17 -0.941518 2 H s 9 -0.303983 1 O pz + 6 1.278607 1 O s 17 -0.941518 2 H s + 19 -0.941518 3 H s 9 -0.303983 1 O pz 5 -0.168470 1 O pz Vector 7 Occ=0.000000D+00 E= 2.909966D-01 - MO Center= -6.3D-08, 3.1D-16, -3.4D-01, r^2= 3.2D+00 + MO Center= -6.3D-08, -6.4D-17, -3.4D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.246002 2 H s 19 -1.246002 3 H s 7 0.896395 1 O px 3 0.330574 1 O px Vector 8 Occ=0.000000D+00 E= 8.903354D-01 - MO Center= 5.5D-08, 6.2D-15, -2.9D-01, r^2= 1.7D+00 + MO Center= 5.5D-08, -2.1D-14, -2.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.819179 3 H s 16 0.819179 2 H s - 19 -0.603130 3 H s 17 -0.603130 2 H s + 16 0.819179 2 H s 18 0.819179 3 H s + 17 -0.603130 2 H s 19 -0.603130 3 H s 10 0.222381 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.173389D+00 - MO Center= -1.3D-08, 7.0D-16, -1.0D-01, r^2= 1.5D+00 + MO Center= -1.3D-08, -3.8D-17, -1.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.834635 2 H s 18 -0.834635 3 H s - 19 0.672796 3 H s 17 -0.672796 2 H s + 17 -0.672796 2 H s 19 0.672796 3 H s 3 0.580606 1 O px 12 0.331678 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.184150D+00 - MO Center= 2.1D-09, 2.4D-13, 4.6D-01, r^2= 1.0D+00 + MO Center= 2.1D-09, -1.5D-12, 4.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.168334 1 O s 9 0.910907 1 O pz 5 -0.888513 1 O pz 2 -0.574652 1 O s 15 -0.213769 1 O dzz 13 -0.202821 1 O dyy - 10 -0.201112 1 O dxx 19 -0.150852 3 H s - 17 -0.150852 2 H s + 10 -0.201112 1 O dxx 17 -0.150852 2 H s + 19 -0.150852 3 H s Vector 11 Occ=0.000000D+00 E= 1.186409D+00 - MO Center= -7.9D-10, -2.2D-13, 8.4D-02, r^2= 1.1D+00 + MO Center= -7.9D-10, 1.4D-12, 8.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032643 1 O py 4 -0.967115 1 O py Vector 12 Occ=0.000000D+00 E= 1.325697D+00 - MO Center= -1.7D-08, -1.7D-14, -3.2D-01, r^2= 1.7D+00 + MO Center= -1.7D-08, 5.1D-14, -3.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.494100 1 O s 2 -1.546424 1 O s @@ -194547,22 +195427,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.408192 1 O pz Vector 13 Occ=0.000000D+00 E= 1.491187D+00 - MO Center= -7.1D-09, 3.7D-16, 3.0D-01, r^2= 1.2D+00 + MO Center= -7.1D-09, -2.1D-15, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.830756 1 O px 3 -0.879660 1 O px 17 0.599598 2 H s 19 -0.599598 3 H s - 12 0.448444 1 O dxz 18 -0.385123 3 H s - 16 0.385123 2 H s + 12 0.448444 1 O dxz 16 0.385123 2 H s + 18 -0.385123 3 H s Vector 14 Occ=0.000000D+00 E= 2.037707D+00 - MO Center= -4.4D-10, -1.3D-14, 8.6D-02, r^2= 6.1D-01 + MO Center= -4.4D-10, -1.9D-15, 8.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.121716D+00 - MO Center= -6.9D-10, -5.7D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= -6.9D-10, -1.8D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.925119 1 O dzz 13 -0.794161 1 O dyy @@ -194574,9 +195454,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.655262766418 0.000000000000 0.000000050794 - 0.000000000000 7.711959944931 0.000000000000 - 0.000000050794 0.000000000000 7.056697178513 + 0.655262765970 0.000000000000 0.000000050795 + 0.000000000000 7.711959943268 0.000000000000 + 0.000000050795 0.000000000000 7.056697177297 Mulliken analysis of the total density -------------------------------------- @@ -194592,17 +195472,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.548141 0.000000 0.421540 2 2 0 0 -1.424369 0.000000 7.001907 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.515479 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.274650 0.000000 0.603457 NWChem Property Module @@ -194617,19 +195497,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5481410240 A.U. + Dipole moment 0.5481410239 A.U. DMX 0.0000000116 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5481410240 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5481410239 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5481410240 A.U. + Total dipole 0.5481410239 A.U. - Dipole moment 1.3932460426 Debye(s) + Dipole moment 1.3932460423 Debye(s) DMX 0.0000000294 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3932460426 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.3932460423 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3932460426 DEBYE(S) + Total dipole 1.3932460423 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -194647,8 +195527,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -194662,7 +195542,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 110.0s + Forming initial guess at 213.4s Loading old vectors from job with title : @@ -194670,7 +195550,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 110.0s + Starting SCF solution at 213.4s @@ -194685,108 +195565,108 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9442705414 8.54D-02 3.86D-02 103.1 - 2 -75.9448731637 3.26D-03 1.76D-03 103.1 - 3 -75.9448750626 4.91D-06 2.76D-06 103.2 - 4 -75.9448750626 5.39D-08 2.39D-08 103.2 + 1 -75.9442705414 8.54D-02 3.86D-02 209.8 + 2 -75.9448731637 3.26D-03 1.76D-03 209.9 + 3 -75.9448750626 4.91D-06 2.76D-06 210.0 + 4 -75.9448750626 5.39D-08 2.39D-08 210.1 Final RHF results ------------------ - Total SCF energy = -75.944875062596 - One-electron energy = -121.586411614125 - Two-electron energy = 37.370526826209 - Nuclear repulsion energy = 8.271009725320 + Total SCF energy = -75.944875062635 + One-electron energy = -121.586411616075 + Two-electron energy = 37.370526827057 + Nuclear repulsion energy = 8.271009726383 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5356 - 2 -1.2605 - 3 -0.6933 - 4 -0.4709 - 5 -0.4624 - 6 0.1577 - 7 0.2891 - 8 0.8695 - 9 1.1743 - 10 1.1896 - 11 1.1905 - 12 1.3142 - 13 1.5354 - 14 2.0425 - 15 2.1308 + 1 -20.5356 + 2 -1.2605 + 3 -0.6933 + 4 -0.4709 + 5 -0.4624 + 6 0.1577 + 7 0.2891 + 8 0.8695 + 9 1.1743 + 10 1.1896 + 11 1.1905 + 12 1.3142 + 13 1.5354 + 14 2.0425 + 15 2.1308 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.260463D+00 - MO Center= -7.6D-09, 5.3D-15, 1.6D-02, r^2= 5.4D-01 + MO Center= -7.6D-09, -1.2D-15, 1.6D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.480460 1 O s 2 0.477975 1 O s 1 -0.213787 1 O s Vector 3 Occ=2.000000D+00 E=-6.933170D-01 - MO Center= 7.8D-09, 1.2D-14, -3.3D-02, r^2= 9.2D-01 + MO Center= 7.8D-09, 2.7D-15, -3.3D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.473869 1 O px 7 0.313955 1 O px 16 -0.230014 2 H s 18 0.230014 3 H s Vector 4 Occ=2.000000D+00 E=-4.709259D-01 - MO Center= 1.8D-09, 5.1D-15, 1.2D-01, r^2= 6.8D-01 + MO Center= 1.8D-09, -9.3D-14, 1.2D-01, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.600044 1 O pz 9 0.489658 1 O pz 6 0.192068 1 O s Vector 5 Occ=2.000000D+00 E=-4.624014D-01 - MO Center= -1.3D-09, -1.8D-14, 7.2D-02, r^2= 6.1D-01 + MO Center= -1.3D-09, 1.2D-13, 7.2D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631649 1 O py 8 0.520531 1 O py Vector 6 Occ=0.000000D+00 E= 1.576658D-01 - MO Center= 6.0D-08, -8.9D-15, -2.2D-01, r^2= 2.9D+00 + MO Center= 6.0D-08, 1.2D-14, -2.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.245624 1 O s 19 -0.916819 3 H s - 17 -0.916819 2 H s 9 -0.265995 1 O pz - 5 -0.154128 1 O pz 18 -0.150342 3 H s - 16 -0.150342 2 H s + 6 1.245624 1 O s 17 -0.916819 2 H s + 19 -0.916819 3 H s 9 -0.265995 1 O pz + 5 -0.154128 1 O pz 16 -0.150342 2 H s + 18 -0.150342 3 H s Vector 7 Occ=0.000000D+00 E= 2.890577D-01 - MO Center= -6.7D-08, 3.5D-16, -2.9D-01, r^2= 3.3D+00 + MO Center= -6.7D-08, -2.1D-16, -2.9D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.228528 2 H s 19 -1.228528 3 H s 7 0.901467 1 O px 3 0.332108 1 O px Vector 8 Occ=0.000000D+00 E= 8.695398D-01 - MO Center= 5.6D-08, 8.3D-15, -2.5D-01, r^2= 1.8D+00 + MO Center= 5.6D-08, -3.0D-14, -2.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.811425 3 H s 16 0.811425 2 H s - 19 -0.632761 3 H s 17 -0.632761 2 H s + 16 0.811425 2 H s 18 0.811425 3 H s + 17 -0.632761 2 H s 19 -0.632761 3 H s 10 0.225459 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.174333D+00 - MO Center= -1.1D-08, 6.0D-16, -9.8D-02, r^2= 1.6D+00 + MO Center= -1.1D-08, -6.6D-17, -9.8D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.816911 2 H s 18 -0.816911 3 H s - 19 0.704862 3 H s 17 -0.704862 2 H s + 17 -0.704862 2 H s 19 0.704862 3 H s 3 0.635933 1 O px 12 0.278960 1 O dxz 7 -0.150734 1 O px Vector 10 Occ=0.000000D+00 E= 1.189635D+00 - MO Center= 2.9D-09, 5.2D-13, 4.2D-01, r^2= 1.1D+00 + MO Center= 2.9D-09, -3.6D-12, 4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.054522 1 O s 9 0.934808 1 O pz @@ -194795,13 +195675,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.178900 1 O dxx Vector 11 Occ=0.000000D+00 E= 1.190548D+00 - MO Center= -8.6D-10, -5.0D-13, 8.0D-02, r^2= 1.1D+00 + MO Center= -8.6D-10, 3.5D-12, 8.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.031920 1 O py 4 -0.968013 1 O py Vector 12 Occ=0.000000D+00 E= 1.314221D+00 - MO Center= -2.1D-08, -2.8D-14, -2.8D-01, r^2= 1.7D+00 + MO Center= -2.1D-08, 8.8D-14, -2.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.478152 1 O s 2 -1.555418 1 O s @@ -194811,7 +195691,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.367257 1 O pz Vector 13 Occ=0.000000D+00 E= 1.535361D+00 - MO Center= -3.6D-09, 1.8D-16, 3.1D-01, r^2= 1.2D+00 + MO Center= -3.6D-09, -3.2D-15, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.840627 1 O px 3 -0.839963 1 O px @@ -194820,13 +195700,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.464827 3 H s Vector 14 Occ=0.000000D+00 E= 2.042462D+00 - MO Center= -5.0D-10, -1.2D-14, 8.1D-02, r^2= 6.1D-01 + MO Center= -5.0D-10, -1.5D-15, 8.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.130797D+00 - MO Center= -7.6D-10, -5.2D-15, 9.5D-02, r^2= 6.1D-01 + MO Center= -7.6D-10, -2.0D-14, 9.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.908769 1 O dzz 13 -0.816971 1 O dyy @@ -194838,9 +195718,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.487994573047 0.000000000000 0.000000053193 - 0.000000000000 7.977722998563 0.000000000000 - 0.000000053193 0.000000000000 7.489728425516 + 0.487994572671 0.000000000000 0.000000053193 + 0.000000000000 7.977722996535 0.000000000000 + 0.000000053193 0.000000000000 7.489728423865 Mulliken analysis of the total density -------------------------------------- @@ -194856,17 +195736,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.483988 0.000000 0.494564 2 2 0 0 -1.151443 0.000000 7.431576 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.543634 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.374347 0.000000 0.460639 NWChem Property Module @@ -194881,19 +195761,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.4839884581 A.U. + Dipole moment 0.4839884580 A.U. DMX 0.0000000137 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.4839884581 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.4839884580 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.4839884581 A.U. + Total dipole 0.4839884580 A.U. - Dipole moment 1.2301852524 Debye(s) + Dipole moment 1.2301852521 Debye(s) DMX 0.0000000348 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.2301852524 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.2301852521 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.2301852524 DEBYE(S) + Total dipole 1.2301852521 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -194911,8 +195791,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -194926,7 +195806,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 110.2s + Forming initial guess at 213.7s Loading old vectors from job with title : @@ -194934,7 +195814,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 110.2s + Starting SCF solution at 213.7s @@ -194949,57 +195829,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8231018381 1.03D+00 5.86D-01 103.3 - 2 -75.9073692909 4.34D-01 1.76D-01 103.3 - 3 -75.9220168103 1.94D-01 8.41D-02 103.3 - 4 -75.9256387017 1.05D-02 5.12D-03 103.3 - 5 -75.9256518214 6.51D-05 3.21D-05 103.4 - 6 -75.9256518219 2.23D-08 1.03D-08 103.4 + 1 -75.8231018380 1.03D+00 5.86D-01 210.1 + 2 -75.9073692908 4.34D-01 1.76D-01 210.1 + 3 -75.9220168102 1.94D-01 8.41D-02 210.2 + 4 -75.9256387016 1.05D-02 5.12D-03 210.2 + 5 -75.9256518213 6.51D-05 3.21D-05 210.3 + 6 -75.9256518219 2.23D-08 1.03D-08 210.4 Final RHF results ------------------ - Total SCF energy = -75.925651821883 - One-electron energy = -120.557484631336 - Two-electron energy = 36.682260908349 - Nuclear repulsion energy = 7.949571901104 + Total SCF energy = -75.925651821851 + One-electron energy = -120.557484629124 + Two-electron energy = 36.682260907379 + Nuclear repulsion energy = 7.949571899893 - Time for solution = 0.2s + Time for solution = 0.4s Final eigenvalues ----------------- 1 - 1 -20.6092 - 2 -1.3017 - 3 -0.6188 - 4 -0.5611 - 5 -0.5056 - 6 0.1542 - 7 0.2365 - 8 0.9286 - 9 0.9821 - 10 1.0974 - 11 1.1561 - 12 1.3065 - 13 1.4793 - 14 2.0550 - 15 2.0653 + 1 -20.6092 + 2 -1.3017 + 3 -0.6188 + 4 -0.5611 + 5 -0.5056 + 6 0.1542 + 7 0.2365 + 8 0.9286 + 9 0.9821 + 10 1.0974 + 11 1.1561 + 12 1.3065 + 13 1.4793 + 14 2.0550 + 15 2.0653 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.301726D+00 - MO Center= -1.3D-09, 8.9D-17, -4.2D-02, r^2= 5.3D-01 + MO Center= -1.3D-09, 2.2D-15, -4.2D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.482939 1 O s 2 0.477423 1 O s 1 -0.211458 1 O s Vector 3 Occ=2.000000D+00 E=-6.188273D-01 - MO Center= -2.1D-09, -1.1D-15, -2.5D-02, r^2= 9.3D-01 + MO Center= -2.1D-09, -3.6D-14, -2.5D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.460058 1 O pz 6 0.357358 1 O s @@ -195007,44 +195887,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.197884 2 H s 18 -0.197884 3 H s Vector 4 Occ=2.000000D+00 E=-5.610944D-01 - MO Center= 5.4D-09, 1.4D-14, -9.8D-02, r^2= 8.6D-01 + MO Center= 5.4D-09, 3.1D-15, -9.8D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.535767 1 O px 7 0.373399 1 O px - 19 0.202416 3 H s 17 -0.202416 2 H s - 18 0.179752 3 H s 16 -0.179752 2 H s + 17 -0.202416 2 H s 19 0.202416 3 H s + 16 -0.179752 2 H s 18 0.179752 3 H s Vector 5 Occ=2.000000D+00 E=-5.056485D-01 - MO Center= -4.1D-10, 1.5D-15, 1.4D-01, r^2= 5.9D-01 + MO Center= -4.1D-10, 5.6D-14, 1.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650795 1 O py 8 0.499453 1 O py Vector 6 Occ=0.000000D+00 E= 1.541573D-01 - MO Center= 1.6D-08, -1.3D-14, -8.3D-01, r^2= 2.0D+00 + MO Center= 1.6D-08, 2.4D-14, -8.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.926796 1 O s 19 -0.797754 3 H s - 17 -0.797754 2 H s 9 -0.640569 1 O pz + 6 0.926796 1 O s 17 -0.797754 2 H s + 19 -0.797754 3 H s 9 -0.640569 1 O pz 5 -0.349065 1 O pz Vector 7 Occ=0.000000D+00 E= 2.364635D-01 - MO Center= -1.7D-08, 3.3D-16, -7.6D-01, r^2= 2.2D+00 + MO Center= -1.7D-08, -2.2D-16, -7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.273373 2 H s 19 -1.273373 3 H s 7 0.616952 1 O px 3 0.349721 1 O px Vector 8 Occ=0.000000D+00 E= 9.285917D-01 - MO Center= 4.5D-08, 1.2D-16, -6.5D-01, r^2= 1.7D+00 + MO Center= 4.5D-08, -3.7D-17, -6.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.074612 3 H s 17 -1.074612 2 H s - 18 -0.847943 3 H s 16 0.847943 2 H s + 17 -1.074612 2 H s 19 1.074612 3 H s + 16 0.847943 2 H s 18 -0.847943 3 H s 12 0.317820 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.821390D-01 - MO Center= -3.6D-08, -3.7D-15, -7.1D-01, r^2= 1.4D+00 + MO Center= -3.6D-08, -2.9D-14, -7.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.018803 1 O s 16 0.761492 2 H s @@ -195053,7 +195933,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.462025 1 O pz 13 -0.245524 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.097390D+00 - MO Center= 1.8D-10, 1.5D-14, 6.0D-01, r^2= 1.2D+00 + MO Center= 1.8D-10, -3.0D-13, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.233189 1 O s 2 -1.134685 1 O s @@ -195063,36 +195943,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.182076 3 H s Vector 11 Occ=0.000000D+00 E= 1.156089D+00 - MO Center= -3.5D-10, -2.2D-14, 1.5D-01, r^2= 1.1D+00 + MO Center= -3.5D-10, 2.6D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041689 1 O py 4 -0.955255 1 O py Vector 12 Occ=0.000000D+00 E= 1.306453D+00 - MO Center= -2.8D-09, -7.5D-16, 1.6D-01, r^2= 1.3D+00 + MO Center= -2.8D-09, -8.1D-16, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.323700 1 O px 3 -0.987602 1 O px 17 0.708886 2 H s 19 -0.708886 3 H s Vector 13 Occ=0.000000D+00 E= 1.479290D+00 - MO Center= 3.8D-10, 6.9D-15, -3.2D-02, r^2= 1.2D+00 + MO Center= 3.8D-10, 1.2D-14, -3.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.199465 1 O s 9 -1.398471 1 O pz 2 -0.914308 1 O s 5 0.691088 1 O pz - 15 -0.587990 1 O dzz 18 -0.455533 3 H s - 16 -0.455533 2 H s 17 -0.356124 2 H s + 15 -0.587990 1 O dzz 16 -0.455533 2 H s + 18 -0.455533 3 H s 17 -0.356124 2 H s 19 -0.356124 3 H s 10 -0.260602 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.054963D+00 - MO Center= -1.9D-10, 1.5D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -1.9D-10, 2.7D-15, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730786 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.065314D+00 - MO Center= -2.5D-10, 4.1D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -2.5D-10, 8.1D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.014654 1 O dxx 13 -0.531145 1 O dyy @@ -195101,13 +195981,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.837568573087 0.000000000000 0.000000027762 - 0.000000000000 8.418899150184 0.000000000000 - 0.000000027762 0.000000000000 2.581330577097 + 5.837568574095 0.000000000000 0.000000027766 + 0.000000000000 8.418899152695 0.000000000000 + 0.000000027766 0.000000000000 2.581330578600 Mulliken analysis of the total density -------------------------------------- @@ -195123,15 +196003,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.132362 0.000000 -0.636207 2 2 0 0 -4.532685 0.000000 2.561288 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.619084 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.317913 0.000000 5.258214 @@ -195146,18 +196026,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1323618089 A.U. DMX 0.0000000001 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1323618089 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1323618089 A.U. Dipole moment 2.8781983832 Debye(s) DMX 0.0000000004 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.8781983832 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8781983832 DEBYE(S) @@ -195178,8 +196058,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -195193,7 +196073,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 110.4s + Forming initial guess at 214.1s Loading old vectors from job with title : @@ -195201,7 +196081,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 110.4s + Starting SCF solution at 214.1s @@ -195216,55 +196096,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9409619973 1.02D-01 5.94D-02 103.4 - 2 -75.9421864600 3.17D-03 1.27D-03 103.5 - 3 -75.9421878682 4.00D-06 2.15D-06 103.5 - 4 -75.9421878682 5.76D-08 2.93D-08 103.6 + 1 -75.9409619972 1.02D-01 5.94D-02 210.5 + 2 -75.9421864600 3.17D-03 1.27D-03 210.6 + 3 -75.9421878682 4.00D-06 2.15D-06 210.7 + 4 -75.9421878682 5.76D-08 2.93D-08 210.7 Final RHF results ------------------ - Total SCF energy = -75.942187868226 - One-electron energy = -120.809999201476 - Two-electron energy = 36.802251809152 - Nuclear repulsion energy = 8.065559524098 + Total SCF energy = -75.942187868189 + One-electron energy = -120.809999199340 + Two-electron energy = 36.802251808214 + Nuclear repulsion energy = 8.065559522937 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6048 - 2 -1.3051 - 3 -0.6127 - 4 -0.5755 - 5 -0.5047 - 6 0.1625 - 7 0.2442 - 8 0.9210 - 9 1.0188 - 10 1.1044 - 11 1.1573 - 12 1.3142 - 13 1.4963 - 14 2.0520 - 15 2.0559 + 1 -20.6048 + 2 -1.3051 + 3 -0.6127 + 4 -0.5755 + 5 -0.5047 + 6 0.1625 + 7 0.2442 + 8 0.9210 + 9 1.0188 + 10 1.1044 + 11 1.1573 + 12 1.3142 + 13 1.4963 + 14 2.0520 + 15 2.0559 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.305103D+00 - MO Center= -1.7D-09, 4.4D-16, -4.5D-02, r^2= 5.2D-01 + MO Center= -1.7D-09, 1.9D-15, -4.5D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.480640 1 O s 2 0.476783 1 O s 1 -0.211300 1 O s Vector 3 Occ=2.000000D+00 E=-6.127230D-01 - MO Center= -4.8D-09, -1.3D-15, 1.6D-02, r^2= 9.0D-01 + MO Center= -4.8D-09, -3.8D-14, 1.6D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.477227 1 O pz 6 0.351657 1 O s @@ -195272,44 +196152,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.187146 2 H s 18 -0.187146 3 H s Vector 4 Occ=2.000000D+00 E=-5.754934D-01 - MO Center= 8.9D-09, 1.4D-14, -1.1D-01, r^2= 8.6D-01 + MO Center= 8.9D-09, 3.1D-15, -1.1D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.526124 1 O px 7 0.362695 1 O px - 19 0.193270 3 H s 17 -0.193270 2 H s - 18 0.189656 3 H s 16 -0.189656 2 H s + 17 -0.193270 2 H s 19 0.193270 3 H s + 16 -0.189656 2 H s 18 0.189656 3 H s Vector 5 Occ=2.000000D+00 E=-5.046549D-01 - MO Center= -4.9D-10, 1.4D-15, 1.3D-01, r^2= 5.9D-01 + MO Center= -4.9D-10, 5.8D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649463 1 O py 8 0.500880 1 O py Vector 6 Occ=0.000000D+00 E= 1.625007D-01 - MO Center= 2.0D-08, -1.4D-14, -8.4D-01, r^2= 2.0D+00 + MO Center= 2.0D-08, 2.6D-14, -8.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.985431 1 O s 19 -0.832193 3 H s - 17 -0.832193 2 H s 9 -0.627939 1 O pz + 6 0.985431 1 O s 17 -0.832193 2 H s + 19 -0.832193 3 H s 9 -0.627939 1 O pz 5 -0.330830 1 O pz Vector 7 Occ=0.000000D+00 E= 2.442109D-01 - MO Center= -2.1D-08, 3.7D-16, -7.4D-01, r^2= 2.2D+00 + MO Center= -2.1D-08, -2.6D-16, -7.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.256894 2 H s 19 -1.256894 3 H s 7 0.647784 1 O px 3 0.355847 1 O px Vector 8 Occ=0.000000D+00 E= 9.210297D-01 - MO Center= 3.5D-08, 1.5D-16, -5.8D-01, r^2= 1.7D+00 + MO Center= 3.5D-08, -2.9D-17, -5.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.013569 3 H s 17 -1.013569 2 H s - 18 -0.838526 3 H s 16 0.838526 2 H s + 17 -1.013569 2 H s 19 1.013569 3 H s + 16 0.838526 2 H s 18 -0.838526 3 H s 12 0.316581 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.018830D+00 - MO Center= -2.2D-08, -3.2D-15, -6.8D-01, r^2= 1.4D+00 + MO Center= -2.2D-08, -2.4D-14, -6.8D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.184484 1 O s 16 0.753965 2 H s @@ -195319,47 +196199,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.157869 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.104445D+00 - MO Center= -4.7D-10, 2.3D-14, 6.1D-01, r^2= 1.1D+00 + MO Center= -4.7D-10, -3.3D-13, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.124835 1 O s 2 -1.074879 1 O s 5 -0.631580 1 O pz 9 0.465381 1 O pz 15 -0.418689 1 O dzz 10 -0.378574 1 O dxx - 13 -0.361727 1 O dyy 19 -0.153907 3 H s - 17 -0.153907 2 H s + 13 -0.361727 1 O dyy 17 -0.153907 2 H s + 19 -0.153907 3 H s Vector 11 Occ=0.000000D+00 E= 1.157310D+00 - MO Center= -4.0D-10, -3.0D-14, 1.5D-01, r^2= 1.1D+00 + MO Center= -4.0D-10, 2.9D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041004 1 O py 4 -0.956161 1 O py Vector 12 Occ=0.000000D+00 E= 1.314164D+00 - MO Center= -4.0D-09, -9.7D-16, 1.5D-01, r^2= 1.3D+00 + MO Center= -4.0D-09, -7.5D-16, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.344643 1 O px 3 -0.992695 1 O px 17 0.717133 2 H s 19 -0.717133 3 H s Vector 13 Occ=0.000000D+00 E= 1.496261D+00 - MO Center= 5.9D-10, 6.6D-15, -6.4D-02, r^2= 1.2D+00 + MO Center= 5.9D-10, 1.4D-14, -6.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.338334 1 O s 9 -1.396780 1 O pz 2 -0.958617 1 O s 5 0.650809 1 O pz - 15 -0.595368 1 O dzz 18 -0.486561 3 H s - 16 -0.486561 2 H s 17 -0.381492 2 H s + 15 -0.595368 1 O dzz 16 -0.486561 2 H s + 18 -0.486561 3 H s 17 -0.381492 2 H s 19 -0.381492 3 H s 10 -0.308001 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.052033D+00 - MO Center= -2.9D-10, 3.7D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -2.9D-10, 1.7D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.016165 1 O dxx 15 -0.524525 1 O dzz 13 -0.439679 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.055917D+00 - MO Center= -1.4D-10, 1.5D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -1.4D-10, -7.8D-15, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730763 1 O dyz @@ -195367,13 +196247,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.313896952231 0.000000000000 0.000000031836 - 0.000000000000 8.159678146563 0.000000000000 - 0.000000031836 0.000000000000 2.845781194332 + 5.313896953227 0.000000000000 0.000000031840 + 0.000000000000 8.159678148891 0.000000000000 + 0.000000031840 0.000000000000 2.845781195664 Mulliken analysis of the total density -------------------------------------- @@ -195392,12 +196272,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.113538 0.000000 -0.563183 2 2 0 0 -4.338158 0.000000 2.823686 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.596244 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.469917 0.000000 4.781387 @@ -195412,21 +196292,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1135377959 A.U. DMX 0.0000000002 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1135377959 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1135377959 A.U. - Dipole moment 2.8303521530 Debye(s) + Dipole moment 2.8303521529 Debye(s) DMX 0.0000000006 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8303521530 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8303521529 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8303521530 DEBYE(S) + Total dipole 2.8303521529 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -195444,8 +196324,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -195459,7 +196339,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 110.5s + Forming initial guess at 214.4s Loading old vectors from job with title : @@ -195467,7 +196347,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 110.5s + Starting SCF solution at 214.4s @@ -195482,55 +196362,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9562317103 9.42D-02 5.41D-02 103.6 - 2 -75.9572118146 2.57D-03 1.07D-03 103.6 - 3 -75.9572126185 2.51D-06 1.18D-06 103.7 - 4 -75.9572126185 4.14D-08 1.60D-08 103.7 + 1 -75.9562317103 9.42D-02 5.41D-02 210.8 + 2 -75.9572118145 2.57D-03 1.07D-03 210.8 + 3 -75.9572126184 2.51D-06 1.18D-06 210.9 + 4 -75.9572126184 4.14D-08 1.60D-08 211.0 Final RHF results ------------------ - Total SCF energy = -75.957212618478 - One-electron energy = -121.043661297016 - Two-electron energy = 36.913732032496 - Nuclear repulsion energy = 8.172716646042 + Total SCF energy = -75.957212618440 + One-electron energy = -121.043661294995 + Two-electron energy = 36.913732031605 + Nuclear repulsion energy = 8.172716644949 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6002 - 2 -1.3077 - 3 -0.6060 - 4 -0.5908 - 5 -0.5035 - 6 0.1702 - 7 0.2520 - 8 0.9190 - 9 1.0487 - 10 1.1115 - 11 1.1586 - 12 1.3218 - 13 1.5091 - 14 2.0378 - 15 2.0577 + 1 -20.6002 + 2 -1.3077 + 3 -0.6060 + 4 -0.5908 + 5 -0.5035 + 6 0.1702 + 7 0.2520 + 8 0.9190 + 9 1.0487 + 10 1.1115 + 11 1.1586 + 12 1.3218 + 13 1.5091 + 14 2.0378 + 15 2.0577 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.307676D+00 - MO Center= -2.2D-09, 7.8D-16, -4.6D-02, r^2= 5.2D-01 + MO Center= -2.2D-09, 1.5D-15, -4.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.478225 1 O s 2 0.476593 1 O s + 2 0.476593 1 O s 6 0.478225 1 O s 1 -0.211237 1 O s Vector 3 Occ=2.000000D+00 E=-6.059875D-01 - MO Center= -1.6D-08, -1.6D-15, 4.9D-02, r^2= 8.6D-01 + MO Center= -1.6D-08, -4.0D-14, 4.9D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.492018 1 O pz 6 0.345639 1 O s @@ -195538,44 +196418,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.177921 2 H s 18 -0.177921 3 H s Vector 4 Occ=2.000000D+00 E=-5.907806D-01 - MO Center= 2.1D-08, 1.3D-14, -1.2D-01, r^2= 8.6D-01 + MO Center= 2.1D-08, 3.0D-15, -1.2D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.518244 1 O px 7 0.353119 1 O px - 18 0.197904 3 H s 16 -0.197904 2 H s - 19 0.182764 3 H s 17 -0.182764 2 H s + 16 -0.197904 2 H s 18 0.197904 3 H s + 17 -0.182764 2 H s 19 0.182764 3 H s Vector 5 Occ=2.000000D+00 E=-5.035033D-01 - MO Center= -5.7D-10, 1.3D-15, 1.3D-01, r^2= 5.9D-01 + MO Center= -5.7D-10, 6.0D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648184 1 O py 8 0.502258 1 O py Vector 6 Occ=0.000000D+00 E= 1.702329D-01 - MO Center= 2.3D-08, -1.5D-14, -8.3D-01, r^2= 2.1D+00 + MO Center= 2.3D-08, 2.7D-14, -8.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.040661 1 O s 19 -0.863707 3 H s - 17 -0.863707 2 H s 9 -0.614737 1 O pz + 6 1.040661 1 O s 17 -0.863707 2 H s + 19 -0.863707 3 H s 9 -0.614737 1 O pz 5 -0.314078 1 O pz Vector 7 Occ=0.000000D+00 E= 2.519796D-01 - MO Center= -2.5D-08, 3.7D-16, -7.1D-01, r^2= 2.3D+00 + MO Center= -2.5D-08, -2.7D-16, -7.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.247071 2 H s 19 -1.247071 3 H s 7 0.676423 1 O px 3 0.359392 1 O px Vector 8 Occ=0.000000D+00 E= 9.190025D-01 - MO Center= 3.4D-08, 2.4D-16, -5.1D-01, r^2= 1.8D+00 + MO Center= 3.4D-08, -6.6D-17, -5.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.951823 3 H s 17 -0.951823 2 H s - 18 -0.832342 3 H s 16 0.832342 2 H s + 17 -0.951823 2 H s 19 0.951823 3 H s + 16 0.832342 2 H s 18 -0.832342 3 H s 12 0.316274 1 O dxz 7 0.168914 1 O px Vector 9 Occ=0.000000D+00 E= 1.048688D+00 - MO Center= -1.8D-08, -3.1D-15, -6.4D-01, r^2= 1.4D+00 + MO Center= -1.8D-08, -1.7D-14, -6.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.364078 1 O s 16 0.746887 2 H s @@ -195585,7 +196465,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.170088 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.111512D+00 - MO Center= -1.7D-09, 3.0D-14, 6.2D-01, r^2= 1.1D+00 + MO Center= -1.7D-09, -3.7D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.982380 1 O s 2 -0.998025 1 O s @@ -195594,37 +196474,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.330837 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.158645D+00 - MO Center= -4.6D-10, -3.5D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= -4.6D-10, 3.2D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040354 1 O py 4 -0.957028 1 O py Vector 12 Occ=0.000000D+00 E= 1.321778D+00 - MO Center= -5.6D-09, -9.1D-16, 1.5D-01, r^2= 1.3D+00 + MO Center= -5.6D-09, -9.2D-16, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.367145 1 O px 3 -0.997679 1 O px 17 0.725645 2 H s 19 -0.725645 3 H s Vector 13 Occ=0.000000D+00 E= 1.509118D+00 - MO Center= 7.9D-10, 6.1D-15, -1.1D-01, r^2= 1.2D+00 + MO Center= 7.9D-10, 1.5D-14, -1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.477842 1 O s 9 -1.388957 1 O pz 2 -1.004050 1 O s 5 0.615603 1 O pz - 15 -0.585669 1 O dzz 18 -0.511468 3 H s - 16 -0.511468 2 H s 17 -0.409702 2 H s + 15 -0.585669 1 O dzz 16 -0.511468 2 H s + 18 -0.511468 3 H s 17 -0.409702 2 H s 19 -0.409702 3 H s 10 -0.368081 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.037848D+00 - MO Center= -3.3D-10, 2.9D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -3.3D-10, 1.1D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.001422 1 O dxx 15 -0.625198 1 O dzz 13 -0.328153 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.057685D+00 - MO Center= -7.7D-12, 1.6D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= -7.7D-12, -2.2D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730764 1 O dyz @@ -195632,13 +196512,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.814830466820 0.000000000000 0.000000035774 - 0.000000000000 7.937956004174 0.000000000000 - 0.000000035774 0.000000000000 3.123125537354 + 4.814830467801 0.000000000000 0.000000035777 + 0.000000000000 7.937956006293 0.000000000000 + 0.000000035777 0.000000000000 3.123125538492 Mulliken analysis of the total density -------------------------------------- @@ -195657,14 +196537,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.088329 0.000000 -0.490159 2 2 0 0 -4.132260 0.000000 3.098877 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.573009 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.625938 0.000000 4.327619 NWChem Property Module @@ -195677,18 +196557,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0883294890 A.U. DMX 0.0000000004 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0883294890 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0883294890 A.U. Dipole moment 2.7662785436 Debye(s) DMX 0.0000000011 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.7662785436 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.7662785436 DEBYE(S) @@ -195709,8 +196589,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -195724,7 +196604,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 110.7s + Forming initial guess at 214.7s Loading old vectors from job with title : @@ -195732,7 +196612,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 110.7s + Starting SCF solution at 214.7s @@ -195747,55 +196627,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9694376642 8.72D-02 4.87D-02 103.7 - 2 -75.9702240118 1.85D-03 7.74D-04 103.8 - 3 -75.9702244174 1.11D-06 4.88D-07 103.8 - 4 -75.9702244174 2.38D-08 1.04D-08 103.8 + 1 -75.9694376642 8.72D-02 4.87D-02 211.1 + 2 -75.9702240117 1.85D-03 7.74D-04 211.1 + 3 -75.9702244174 1.11D-06 4.88D-07 211.2 + 4 -75.9702244174 2.38D-08 1.04D-08 211.3 Final RHF results ------------------ - Total SCF energy = -75.970224417422 - One-electron energy = -121.254008949224 - Two-electron energy = 37.015130245483 - Nuclear repulsion energy = 8.268654286320 + Total SCF energy = -75.970224417403 + One-electron energy = -121.254008947695 + Two-electron energy = 37.015130244822 + Nuclear repulsion energy = 8.268654285469 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5954 - 2 -1.3094 - 3 -0.6064 - 4 -0.5985 - 5 -0.5022 - 6 0.1771 - 7 0.2594 - 8 0.9222 - 9 1.0708 - 10 1.1186 - 11 1.1601 - 12 1.3293 - 13 1.5142 - 14 2.0250 - 15 2.0603 + 1 -20.5954 + 2 -1.3094 + 3 -0.6064 + 4 -0.5985 + 5 -0.5022 + 6 0.1771 + 7 0.2594 + 8 0.9222 + 9 1.0708 + 10 1.1186 + 11 1.1601 + 12 1.3293 + 13 1.5142 + 14 2.0250 + 15 2.0603 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.309385D+00 - MO Center= -2.7D-09, 1.1D-15, -4.6D-02, r^2= 5.2D-01 + MO Center= -2.7D-09, 5.4D-15, -4.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.476757 1 O s 6 0.475809 1 O s 1 -0.211259 1 O s Vector 3 Occ=2.000000D+00 E=-6.064278D-01 - MO Center= -3.4D-08, 1.3D-14, -1.3D-01, r^2= 8.6D-01 + MO Center= -3.4D-08, 3.0D-15, -1.3D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511859 1 O px 7 0.344642 1 O px @@ -195803,44 +196683,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.171776 2 H s 19 0.171776 3 H s Vector 4 Occ=2.000000D+00 E=-5.984869D-01 - MO Center= 4.0D-08, -1.8D-15, 7.5D-02, r^2= 8.3D-01 + MO Center= 4.0D-08, -3.5D-14, 7.5D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.504854 1 O pz 9 0.357324 1 O pz 6 0.339391 1 O s 2 0.188467 1 O s - 18 -0.170023 3 H s 16 -0.170023 2 H s + 16 -0.170023 2 H s 18 -0.170023 3 H s Vector 5 Occ=2.000000D+00 E=-5.021592D-01 - MO Center= -6.6D-10, 1.1D-15, 1.2D-01, r^2= 5.9D-01 + MO Center= -6.6D-10, 3.8D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646958 1 O py 8 0.503587 1 O py Vector 6 Occ=0.000000D+00 E= 1.770775D-01 - MO Center= 2.7D-08, -1.5D-14, -8.1D-01, r^2= 2.2D+00 + MO Center= 2.7D-08, 2.8D-14, -8.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.091719 1 O s 19 -0.892058 3 H s - 17 -0.892058 2 H s 9 -0.600451 1 O pz + 6 1.091719 1 O s 17 -0.892058 2 H s + 19 -0.892058 3 H s 9 -0.600451 1 O pz 5 -0.298832 1 O pz Vector 7 Occ=0.000000D+00 E= 2.593556D-01 - MO Center= -2.9D-08, 3.8D-16, -6.9D-01, r^2= 2.3D+00 + MO Center= -2.9D-08, 8.9D-17, -6.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.241974 2 H s 19 -1.241974 3 H s 7 0.702953 1 O px 3 0.360837 1 O px Vector 8 Occ=0.000000D+00 E= 9.222006D-01 - MO Center= 3.6D-08, 3.1D-16, -4.5D-01, r^2= 1.8D+00 + MO Center= 3.6D-08, -2.4D-16, -4.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.890418 3 H s 17 -0.890418 2 H s - 18 -0.829059 3 H s 16 0.829059 2 H s + 17 -0.890418 2 H s 19 0.890418 3 H s + 16 0.829059 2 H s 18 -0.829059 3 H s 12 0.317446 1 O dxz 7 0.213899 1 O px Vector 9 Occ=0.000000D+00 E= 1.070840D+00 - MO Center= -1.5D-08, -3.2D-15, -6.0D-01, r^2= 1.5D+00 + MO Center= -1.5D-08, 2.1D-15, -6.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.525935 1 O s 2 -0.792740 1 O s @@ -195850,7 +196730,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.177152 1 O dxx Vector 10 Occ=0.000000D+00 E= 1.118596D+00 - MO Center= -3.8D-09, 3.9D-14, 6.0D-01, r^2= 1.0D+00 + MO Center= -3.8D-09, -3.0D-13, 6.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.812693 1 O s 2 -0.907049 1 O s @@ -195860,37 +196740,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.161404 3 H s Vector 11 Occ=0.000000D+00 E= 1.160097D+00 - MO Center= -5.1D-10, -4.3D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= -5.1D-10, 2.5D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039737 1 O py 4 -0.957857 1 O py Vector 12 Occ=0.000000D+00 E= 1.329317D+00 - MO Center= -7.7D-09, -9.2D-16, 1.4D-01, r^2= 1.3D+00 + MO Center= -7.7D-09, -5.1D-16, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.391324 1 O px 3 -1.002478 1 O px 17 0.733700 2 H s 19 -0.733700 3 H s Vector 13 Occ=0.000000D+00 E= 1.514170D+00 - MO Center= 9.1D-10, 6.5D-15, -1.6D-01, r^2= 1.2D+00 + MO Center= 9.1D-10, 7.5D-15, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.619728 1 O s 9 -1.374141 1 O pz 2 -1.052896 1 O s 5 0.588615 1 O pz - 15 -0.556085 1 O dzz 18 -0.525156 3 H s - 16 -0.525156 2 H s 17 -0.442585 2 H s + 15 -0.556085 1 O dzz 16 -0.525156 2 H s + 18 -0.525156 3 H s 17 -0.442585 2 H s 19 -0.442585 3 H s 10 -0.438588 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.025048D+00 - MO Center= -3.7D-10, 1.6D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -3.7D-10, 7.4D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.963432 1 O dxx 15 -0.730096 1 O dzz 13 -0.199451 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.060296D+00 - MO Center= 3.9D-10, 1.6D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 3.9D-10, -1.6D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730785 1 O dyz @@ -195898,13 +196778,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.340369116855 0.000000000000 0.000000039575 - 0.000000000000 7.753732723018 0.000000000000 - 0.000000039575 0.000000000000 3.413363606163 + 4.340369117026 0.000000000000 0.000000039578 + 0.000000000000 7.753732724617 0.000000000000 + 0.000000039578 0.000000000000 3.413363607592 Mulliken analysis of the total density -------------------------------------- @@ -195920,17 +196800,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.058479 0.000000 -0.417135 2 2 0 0 -3.918830 0.000000 3.386861 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.550802 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.783081 0.000000 3.896911 NWChem Property Module @@ -195943,21 +196823,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0584786972 A.U. DMX 0.0000000007 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0584786972 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0584786972 A.U. - Dipole moment 2.6904048256 Debye(s) + Dipole moment 2.6904048255 Debye(s) DMX 0.0000000019 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6904048256 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6904048255 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6904048256 DEBYE(S) + Total dipole 2.6904048255 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -195975,8 +196855,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -195990,7 +196870,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 110.8s + Forming initial guess at 214.9s Loading old vectors from job with title : @@ -195998,7 +196878,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 110.8s + Starting SCF solution at 214.9s @@ -196013,54 +196893,54 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9802338086 8.08D-02 4.37D-02 103.9 - 2 -75.9808685356 1.56D-03 7.44D-04 103.9 - 3 -75.9808688595 8.61D-07 3.34D-07 103.9 + 1 -75.9802338086 8.08D-02 4.37D-02 211.3 + 2 -75.9808685356 1.56D-03 7.44D-04 211.4 + 3 -75.9808688595 8.61D-07 3.34D-07 211.5 Final RHF results ------------------ - Total SCF energy = -75.980868859501 - One-electron energy = -121.436845640246 - Two-electron energy = 37.104905835706 - Nuclear repulsion energy = 8.351070945040 + Total SCF energy = -75.980868859480 + One-electron energy = -121.436845638868 + Two-electron energy = 37.104905835110 + Nuclear repulsion energy = 8.351070944277 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5907 - 2 -1.3102 - 3 -0.6219 - 4 -0.5902 - 5 -0.5006 - 6 0.1828 - 7 0.2660 - 8 0.9304 - 9 1.0849 - 10 1.1254 - 11 1.1617 - 12 1.3368 - 13 1.5084 - 14 2.0168 - 15 2.0637 + 1 -20.5907 + 2 -1.3102 + 3 -0.6219 + 4 -0.5902 + 5 -0.5006 + 6 0.1828 + 7 0.2660 + 8 0.9304 + 9 1.0849 + 10 1.1254 + 11 1.1617 + 12 1.3368 + 13 1.5084 + 14 2.0168 + 15 2.0637 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.310174D+00 - MO Center= -3.4D-09, 1.4D-15, -4.5D-02, r^2= 5.2D-01 + MO Center= -3.4D-09, 5.1D-15, -4.5D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477173 1 O s 6 0.473578 1 O s 1 -0.211358 1 O s Vector 3 Occ=2.000000D+00 E=-6.219252D-01 - MO Center= -5.7D-09, 1.3D-14, -1.3D-01, r^2= 8.5D-01 + MO Center= -5.7D-09, 2.9D-15, -1.3D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.506685 1 O px 7 0.337208 1 O px @@ -196068,44 +196948,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.160969 2 H s 19 0.160969 3 H s Vector 4 Occ=2.000000D+00 E=-5.901655D-01 - MO Center= 1.2D-08, -1.9D-15, 9.5D-02, r^2= 8.1D-01 + MO Center= 1.2D-08, -3.7D-14, 9.5D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.516112 1 O pz 9 0.368581 1 O pz 6 0.332886 1 O s 2 0.182752 1 O s - 18 -0.163224 3 H s 16 -0.163224 2 H s + 16 -0.163224 2 H s 18 -0.163224 3 H s Vector 5 Occ=2.000000D+00 E=-5.005988D-01 - MO Center= -7.5D-10, 6.6D-16, 1.2D-01, r^2= 5.9D-01 + MO Center= -7.5D-10, 3.9D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645779 1 O py 8 0.504873 1 O py Vector 6 Occ=0.000000D+00 E= 1.828362D-01 - MO Center= 3.1D-08, -1.5D-14, -7.9D-01, r^2= 2.3D+00 + MO Center= 3.1D-08, 2.8D-14, -7.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.137707 1 O s 19 -0.916888 3 H s - 17 -0.916888 2 H s 9 -0.584607 1 O pz + 6 1.137707 1 O s 17 -0.916888 2 H s + 19 -0.916888 3 H s 9 -0.584607 1 O pz 5 -0.285052 1 O pz Vector 7 Occ=0.000000D+00 E= 2.660411D-01 - MO Center= -3.4D-08, 3.8D-16, -6.7D-01, r^2= 2.4D+00 + MO Center= -3.4D-08, 9.0D-17, -6.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.239935 2 H s 19 -1.239935 3 H s 7 0.727467 1 O px 3 0.360633 1 O px Vector 8 Occ=0.000000D+00 E= 9.303909D-01 - MO Center= 4.1D-08, 3.6D-16, -3.8D-01, r^2= 1.7D+00 + MO Center= 4.1D-08, -2.7D-16, -3.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.830665 3 H s 17 -0.830665 2 H s - 18 -0.828338 3 H s 16 0.828338 2 H s + 16 0.828338 2 H s 17 -0.830665 2 H s + 18 -0.828338 3 H s 19 0.830665 3 H s 12 0.320699 1 O dxz 7 0.258790 1 O px Vector 9 Occ=0.000000D+00 E= 1.084878D+00 - MO Center= -1.4D-08, -2.9D-15, -5.5D-01, r^2= 1.5D+00 + MO Center= -1.4D-08, 3.1D-15, -5.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.603535 1 O s 2 -0.839280 1 O s @@ -196115,7 +196995,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 10 -0.168313 1 O dxx 15 -0.165377 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.125400D+00 - MO Center= -6.1D-09, 4.5D-14, 5.8D-01, r^2= 1.0D+00 + MO Center= -6.1D-09, -3.2D-13, 5.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.668354 1 O s 2 -0.828370 1 O s @@ -196125,36 +197005,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.194631 3 H s Vector 11 Occ=0.000000D+00 E= 1.161661D+00 - MO Center= -5.6D-10, -4.8D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -5.6D-10, 2.8D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039148 1 O py 4 -0.958650 1 O py Vector 12 Occ=0.000000D+00 E= 1.336802D+00 - MO Center= -1.0D-08, -8.3D-16, 1.3D-01, r^2= 1.3D+00 + MO Center= -1.0D-08, -5.2D-16, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.417386 1 O px 3 -1.006964 1 O px 17 0.740623 2 H s 19 -0.740623 3 H s Vector 13 Occ=0.000000D+00 E= 1.508433D+00 - MO Center= 8.8D-10, 6.1D-15, -2.2D-01, r^2= 1.2D+00 + MO Center= 8.8D-10, 9.8D-15, -2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.762585 1 O s 9 -1.349682 1 O pz 2 -1.106495 1 O s 5 0.571756 1 O pz - 18 -0.521083 3 H s 16 -0.521083 2 H s + 16 -0.521083 2 H s 18 -0.521083 3 H s 10 -0.510602 1 O dxx 15 -0.509978 1 O dzz 17 -0.481614 2 H s 19 -0.481614 3 H s Vector 14 Occ=0.000000D+00 E= 2.016827D+00 - MO Center= -4.0D-10, 3.6D-16, 1.6D-01, r^2= 6.1D-01 + MO Center= -4.0D-10, 2.9D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.899433 1 O dxx 15 -0.828423 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.063739D+00 - MO Center= 2.8D-09, 1.6D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 2.8D-09, -1.1D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730825 1 O dyz @@ -196162,13 +197042,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.890512902334 0.000000000000 0.000000043239 - 0.000000000000 7.607008303094 0.000000000000 - 0.000000043239 0.000000000000 3.716495400759 + 3.890512902525 0.000000000000 0.000000043242 + 0.000000000000 7.607008304495 0.000000000000 + 0.000000043242 0.000000000000 3.716495401969 Mulliken analysis of the total density -------------------------------------- @@ -196184,17 +197064,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.025217 0.000000 -0.344111 2 2 0 0 -3.700737 0.000000 3.687640 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.530783 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.939358 0.000000 3.489261 NWChem Property Module @@ -196207,21 +197087,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0252174123 A.U. DMX 0.0000000012 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0252174123 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0252174123 A.U. - Dipole moment 2.6058624332 Debye(s) + Dipole moment 2.6058624331 Debye(s) DMX 0.0000000030 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6058624332 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6058624331 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6058624332 DEBYE(S) + Total dipole 2.6058624331 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -196239,8 +197119,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -196254,7 +197134,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 110.9s + Forming initial guess at 215.2s Loading old vectors from job with title : @@ -196262,7 +197142,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 110.9s + Starting SCF solution at 215.2s @@ -196277,54 +197157,54 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9884025223 7.51D-02 3.94D-02 104.0 - 2 -75.9889201721 1.53D-03 8.12D-04 104.0 - 3 -75.9889205148 7.58D-07 5.19D-07 104.1 + 1 -75.9884025223 7.51D-02 3.94D-02 211.6 + 2 -75.9889201721 1.53D-03 8.12D-04 211.6 + 3 -75.9889205148 7.58D-07 5.19D-07 211.8 Final RHF results ------------------ - Total SCF energy = -75.988920514803 - One-electron energy = -121.588448934053 - Two-electron energy = 37.181692555802 - Nuclear repulsion energy = 8.417835863447 + Total SCF energy = -75.988920514784 + One-electron energy = -121.588448932868 + Two-electron energy = 37.181692555290 + Nuclear repulsion energy = 8.417835862795 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5859 - 2 -1.3100 - 3 -0.6368 - 4 -0.5810 - 5 -0.4988 - 6 0.1874 - 7 0.2718 - 8 0.9433 - 9 1.0906 - 10 1.1314 - 11 1.1633 - 12 1.3443 - 13 1.4916 - 14 2.0157 - 15 2.0626 + 1 -20.5859 + 2 -1.3100 + 3 -0.6368 + 4 -0.5810 + 5 -0.4988 + 6 0.1874 + 7 0.2718 + 8 0.9433 + 9 1.0906 + 10 1.1314 + 11 1.1633 + 12 1.3443 + 13 1.4916 + 14 2.0157 + 15 2.0626 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.309991D+00 - MO Center= -4.0D-09, 1.8D-15, -4.2D-02, r^2= 5.2D-01 + MO Center= -4.0D-09, 4.7D-15, -4.2D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.477737 1 O s 6 0.471744 1 O s 1 -0.211526 1 O s Vector 3 Occ=2.000000D+00 E=-6.367823D-01 - MO Center= -9.3D-10, 1.3D-14, -1.3D-01, r^2= 8.5D-01 + MO Center= -9.3D-10, 2.9D-15, -1.3D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502446 1 O px 7 0.330771 1 O px @@ -196332,44 +197212,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.150813 2 H s 19 0.150813 3 H s Vector 4 Occ=2.000000D+00 E=-5.810258D-01 - MO Center= 8.4D-09, -1.9D-15, 1.1D-01, r^2= 7.9D-01 + MO Center= 8.4D-09, -3.8D-14, 1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.526108 1 O pz 9 0.379326 1 O pz 6 0.326014 1 O s 2 0.176489 1 O s - 18 -0.157272 3 H s 16 -0.157272 2 H s + 16 -0.157272 2 H s 18 -0.157272 3 H s Vector 5 Occ=2.000000D+00 E=-4.988006D-01 - MO Center= -8.5D-10, -1.4D-17, 1.1D-01, r^2= 6.0D-01 + MO Center= -8.5D-10, 4.0D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644642 1 O py 8 0.506122 1 O py Vector 6 Occ=0.000000D+00 E= 1.873665D-01 - MO Center= 3.5D-08, -1.6D-14, -7.5D-01, r^2= 2.3D+00 + MO Center= 3.5D-08, 2.8D-14, -7.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.177713 1 O s 19 -0.937772 3 H s - 17 -0.937772 2 H s 9 -0.566840 1 O pz + 6 1.177713 1 O s 17 -0.937772 2 H s + 19 -0.937772 3 H s 9 -0.566840 1 O pz 5 -0.272641 1 O pz Vector 7 Occ=0.000000D+00 E= 2.718386D-01 - MO Center= -3.8D-08, 3.8D-16, -6.6D-01, r^2= 2.5D+00 + MO Center= -3.8D-08, 8.6D-17, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.239565 2 H s 19 -1.239565 3 H s 7 0.750069 1 O px 3 0.359199 1 O px Vector 8 Occ=0.000000D+00 E= 9.433400D-01 - MO Center= 4.9D-08, 5.0D-16, -3.2D-01, r^2= 1.7D+00 + MO Center= 4.9D-08, -2.5D-16, -3.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.829838 3 H s 16 -0.829838 2 H s - 19 -0.774200 3 H s 17 0.774200 2 H s + 16 -0.829838 2 H s 18 0.829838 3 H s + 17 0.774200 2 H s 19 -0.774200 3 H s 12 -0.326569 1 O dxz 7 -0.301017 1 O px Vector 9 Occ=0.000000D+00 E= 1.090603D+00 - MO Center= -1.6D-08, -2.0D-15, -5.2D-01, r^2= 1.5D+00 + MO Center= -1.6D-08, 1.3D-15, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.528437 1 O s 2 -0.812129 1 O s @@ -196379,7 +197259,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.178518 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.131444D+00 - MO Center= -7.2D-09, 5.4D-14, 5.8D-01, r^2= 9.9D-01 + MO Center= -7.2D-09, -3.5D-13, 5.8D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.628592 1 O s 2 -0.803175 1 O s @@ -196389,36 +197269,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.189265 3 H s Vector 11 Occ=0.000000D+00 E= 1.163335D+00 - MO Center= -6.2D-10, -5.6D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -6.2D-10, 3.0D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038582 1 O py 4 -0.959413 1 O py Vector 12 Occ=0.000000D+00 E= 1.344276D+00 - MO Center= -1.2D-08, -7.0D-16, 1.3D-01, r^2= 1.3D+00 + MO Center= -1.2D-08, -7.5D-16, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.445651 1 O px 3 -1.010926 1 O px 17 0.745735 2 H s 19 -0.745735 3 H s Vector 13 Occ=0.000000D+00 E= 1.491587D+00 - MO Center= 5.7D-10, 5.8D-15, -2.8D-01, r^2= 1.2D+00 + MO Center= 5.7D-10, 1.3D-14, -2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.901766 1 O s 9 -1.312728 1 O pz 2 -1.164743 1 O s 10 -0.570953 1 O dxx 5 0.565195 1 O pz 17 -0.527313 2 H s - 19 -0.527313 3 H s 18 -0.493564 3 H s - 16 -0.493564 2 H s 15 -0.458763 1 O dzz + 19 -0.527313 3 H s 16 -0.493564 2 H s + 18 -0.493564 3 H s 15 -0.458763 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.015731D+00 - MO Center= -4.1D-10, -7.6D-16, 1.6D-01, r^2= 6.1D-01 + MO Center= -4.1D-10, -2.1D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.909105 1 O dzz 10 -0.814430 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.062560D+00 - MO Center= 2.4D-09, -1.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 2.4D-09, -2.3D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -196426,13 +197306,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.465261823259 0.000000000000 0.000000046768 - 0.000000000000 7.497782744402 0.000000000000 - 0.000000046768 0.000000000000 4.032520921143 + 3.465261823467 0.000000000000 0.000000046770 + 0.000000000000 7.497782745577 0.000000000000 + 0.000000046770 0.000000000000 4.032520922111 Mulliken analysis of the total density -------------------------------------- @@ -196448,17 +197328,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.989369 0.000000 -0.271087 2 2 0 0 -3.479858 0.000000 4.001211 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.513879 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.093431 0.000000 3.104671 NWChem Property Module @@ -196471,21 +197351,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9893694789 A.U. DMX 0.0000000018 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9893694789 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9893694789 A.U. - Dipole moment 2.5147453864 Debye(s) + Dipole moment 2.5147453863 Debye(s) DMX 0.0000000045 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.5147453864 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.5147453863 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.5147453864 DEBYE(S) + Total dipole 2.5147453863 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -196503,8 +197383,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -196518,7 +197398,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 111.1s + Forming initial guess at 216.0s Loading old vectors from job with title : @@ -196526,7 +197406,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 111.1s + Starting SCF solution at 216.0s @@ -196541,98 +197421,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9938330948 7.05D-02 3.67D-02 104.1 - 2 -75.9942625686 1.55D-03 8.85D-04 104.1 - 3 -75.9942629429 9.85D-07 6.23D-07 104.2 + 1 -75.9938330947 7.05D-02 3.67D-02 211.8 + 2 -75.9942625685 1.55D-03 8.85D-04 211.9 + 3 -75.9942629429 9.85D-07 6.23D-07 212.0 Final RHF results ------------------ - Total SCF energy = -75.994262942930 - One-electron energy = -121.705737334619 - Two-electron energy = 37.244394741731 - Nuclear repulsion energy = 8.467079649958 + Total SCF energy = -75.994262942913 + One-electron energy = -121.705737333667 + Two-electron energy = 37.244394741318 + Nuclear repulsion energy = 8.467079649436 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5813 - 2 -1.3088 - 3 -0.6505 - 4 -0.5711 - 5 -0.4967 - 6 0.1906 - 7 0.2766 - 8 0.9607 - 9 1.0874 - 10 1.1368 - 11 1.1651 - 12 1.3518 - 13 1.4668 - 14 2.0221 - 15 2.0576 + 1 -20.5813 + 2 -1.3088 + 3 -0.6505 + 4 -0.5711 + 5 -0.4967 + 6 0.1906 + 7 0.2766 + 8 0.9607 + 9 1.0874 + 10 1.1368 + 11 1.1651 + 12 1.3518 + 13 1.4668 + 14 2.0221 + 15 2.0576 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.308787D+00 - MO Center= -4.7D-09, 2.2D-15, -3.8D-02, r^2= 5.2D-01 + MO Center= -4.7D-09, 4.3D-15, -3.8D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478356 1 O s 6 0.470496 1 O s 1 -0.211753 1 O s Vector 3 Occ=2.000000D+00 E=-6.505328D-01 - MO Center= 1.5D-09, 1.3D-14, -1.2D-01, r^2= 8.5D-01 + MO Center= 1.5D-09, 2.9D-15, -1.2D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.498893 1 O px 7 0.325301 1 O px 16 -0.218765 2 H s 18 0.218765 3 H s Vector 4 Occ=2.000000D+00 E=-5.711169D-01 - MO Center= 6.9D-09, -1.7D-15, 1.2D-01, r^2= 7.7D-01 + MO Center= 6.9D-09, -3.9D-14, 1.2D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.535100 1 O pz 9 0.389796 1 O pz 6 0.318617 1 O s 2 0.169696 1 O s - 18 -0.151905 3 H s 16 -0.151905 2 H s + 16 -0.151905 2 H s 18 -0.151905 3 H s Vector 5 Occ=2.000000D+00 E=-4.967404D-01 - MO Center= -9.4D-10, -9.9D-16, 1.1D-01, r^2= 6.0D-01 + MO Center= -9.4D-10, 4.3D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643536 1 O py 8 0.507345 1 O py Vector 6 Occ=0.000000D+00 E= 1.905564D-01 - MO Center= 3.9D-08, -1.6D-14, -7.1D-01, r^2= 2.4D+00 + MO Center= 3.9D-08, 2.8D-14, -7.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.210923 1 O s 19 -0.954269 3 H s - 17 -0.954269 2 H s 9 -0.546936 1 O pz + 6 1.210923 1 O s 17 -0.954269 2 H s + 19 -0.954269 3 H s 9 -0.546936 1 O pz 5 -0.261455 1 O pz Vector 7 Occ=0.000000D+00 E= 2.766389D-01 - MO Center= -4.3D-08, 3.7D-16, -6.4D-01, r^2= 2.5D+00 + MO Center= -4.3D-08, 6.7D-17, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.239756 2 H s 19 -1.239756 3 H s 7 0.770879 1 O px 3 0.356916 1 O px Vector 8 Occ=0.000000D+00 E= 9.607358D-01 - MO Center= 6.3D-08, 5.2D-16, -2.6D-01, r^2= 1.7D+00 + MO Center= 6.3D-08, -3.0D-16, -2.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.833209 3 H s 16 -0.833209 2 H s - 19 -0.723010 3 H s 17 0.723010 2 H s + 16 -0.833209 2 H s 18 0.833209 3 H s + 17 0.723010 2 H s 19 -0.723010 3 H s 7 -0.337216 1 O px 12 -0.335353 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.087356D+00 - MO Center= -2.7D-08, -1.6D-16, -5.2D-01, r^2= 1.5D+00 + MO Center= -2.7D-08, -3.0D-15, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.305809 1 O s 16 0.797546 2 H s @@ -196642,7 +197522,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.167469 1 O dzz Vector 10 Occ=0.000000D+00 E= 1.136823D+00 - MO Center= -6.2D-09, 6.3D-14, 6.0D-01, r^2= 9.8D-01 + MO Center= -6.2D-09, -3.7D-13, 6.0D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.679455 1 O s 2 -0.826147 1 O s @@ -196651,37 +197531,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.266791 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.165124D+00 - MO Center= -6.7D-10, -6.5D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -6.7D-10, 3.3D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038033 1 O py 4 -0.960154 1 O py Vector 12 Occ=0.000000D+00 E= 1.351843D+00 - MO Center= -1.4D-08, -8.2D-16, 1.3D-01, r^2= 1.3D+00 + MO Center= -1.4D-08, -8.6D-16, 1.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.476561 1 O px 3 -1.014028 1 O px 17 0.748278 2 H s 19 -0.748278 3 H s Vector 13 Occ=0.000000D+00 E= 1.466833D+00 - MO Center= -2.4D-10, 4.9D-15, -3.4D-01, r^2= 1.2D+00 + MO Center= -2.4D-10, 1.6D-14, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.031250 1 O s 9 -1.262400 1 O pz 2 -1.226017 1 O s 10 -0.610093 1 O dxx 17 -0.578492 2 H s 19 -0.578492 3 H s - 5 0.566880 1 O pz 18 -0.441557 3 H s - 16 -0.441557 2 H s 15 -0.416377 1 O dzz + 5 0.566880 1 O pz 16 -0.441557 2 H s + 18 -0.441557 3 H s 15 -0.416377 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.022058D+00 - MO Center= -4.0D-10, -1.9D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -4.0D-10, -7.0D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.966276 1 O dzz 10 -0.718605 1 O dxx 13 -0.206223 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.057554D+00 - MO Center= 6.5D-10, -1.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 6.5D-10, -2.2D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -196689,13 +197569,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.064615879629 0.000000000000 0.000000050160 - 0.000000000000 7.426056046943 0.000000000000 - 0.000000050160 0.000000000000 4.361440167314 + 3.064615879850 0.000000000000 0.000000050162 + 0.000000000000 7.426056047866 0.000000000000 + 0.000000050162 0.000000000000 4.361440168016 Mulliken analysis of the total density -------------------------------------- @@ -196711,17 +197591,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.951426 0.000000 -0.198063 2 2 0 0 -3.257160 0.000000 4.327577 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.500800 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.244418 0.000000 2.743139 NWChem Property Module @@ -196734,18 +197614,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9514262723 A.U. DMX 0.0000000025 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9514262723 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9514262723 A.U. Dipole moment 2.4183026460 Debye(s) DMX 0.0000000064 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.4183026460 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.4183026460 DEBYE(S) @@ -196766,8 +197646,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -196781,7 +197661,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 111.2s + Forming initial guess at 216.2s Loading old vectors from job with title : @@ -196789,7 +197669,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 111.2s + Starting SCF solution at 216.2s @@ -196804,98 +197684,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9965027528 6.72D-02 3.49D-02 104.2 - 2 -75.9968693425 1.53D-03 9.12D-04 104.2 - 3 -75.9968697262 9.61D-07 5.33D-07 104.3 + 1 -75.9965027528 6.72D-02 3.49D-02 212.0 + 2 -75.9968693425 1.53D-03 9.12D-04 212.1 + 3 -75.9968697262 9.61D-07 5.33D-07 212.2 Final RHF results ------------------ - Total SCF energy = -75.996869726205 - One-electron energy = -121.786412890866 - Two-electron energy = 37.292259598325 - Nuclear repulsion energy = 8.497283566336 + Total SCF energy = -75.996869726190 + One-electron energy = -121.786412890183 + Two-electron energy = 37.292259598027 + Nuclear repulsion energy = 8.497283565965 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5768 - 2 -1.3065 - 3 -0.6627 - 4 -0.5605 - 5 -0.4944 - 6 0.1923 - 7 0.2804 - 8 0.9821 - 9 1.0745 - 10 1.1422 - 11 1.1670 - 12 1.3597 - 13 1.4393 - 14 2.0339 - 15 2.0530 + 1 -20.5768 + 2 -1.3065 + 3 -0.6627 + 4 -0.5605 + 5 -0.4944 + 6 0.1923 + 7 0.2804 + 8 0.9821 + 9 1.0745 + 10 1.1422 + 11 1.1670 + 12 1.3597 + 13 1.4393 + 14 2.0339 + 15 2.0530 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.306519D+00 - MO Center= -5.5D-09, 2.5D-15, -3.4D-02, r^2= 5.2D-01 + MO Center= -5.5D-09, 3.8D-15, -3.4D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.478953 1 O s 6 0.469960 1 O s 1 -0.212029 1 O s Vector 3 Occ=2.000000D+00 E=-6.627443D-01 - MO Center= 3.1D-09, 1.2D-14, -1.2D-01, r^2= 8.5D-01 + MO Center= 3.1D-09, 2.9D-15, -1.2D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.495798 1 O px 7 0.320793 1 O px 16 -0.221775 2 H s 18 0.221775 3 H s Vector 4 Occ=2.000000D+00 E=-5.605247D-01 - MO Center= 6.2D-09, -1.5D-15, 1.3D-01, r^2= 7.6D-01 + MO Center= 6.2D-09, -4.1D-14, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.543298 1 O pz 9 0.400186 1 O pz 6 0.310507 1 O s 2 0.162401 1 O s Vector 5 Occ=2.000000D+00 E=-4.943892D-01 - MO Center= -1.0D-09, -2.3D-15, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.0D-09, 4.6D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642448 1 O py 8 0.508555 1 O py Vector 6 Occ=0.000000D+00 E= 1.923059D-01 - MO Center= 4.4D-08, -1.6D-14, -6.6D-01, r^2= 2.5D+00 + MO Center= 4.4D-08, 2.8D-14, -6.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.236705 1 O s 19 -0.965975 3 H s - 17 -0.965975 2 H s 9 -0.524822 1 O pz + 6 1.236705 1 O s 17 -0.965975 2 H s + 19 -0.965975 3 H s 9 -0.524822 1 O pz 5 -0.251297 1 O pz Vector 7 Occ=0.000000D+00 E= 2.804074D-01 - MO Center= -4.9D-08, 3.6D-16, -6.1D-01, r^2= 2.6D+00 + MO Center= -4.9D-08, 5.8D-17, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.239666 2 H s 19 -1.239666 3 H s 7 0.790020 1 O px 3 0.354134 1 O px Vector 8 Occ=0.000000D+00 E= 9.821041D-01 - MO Center= 9.2D-08, 4.9D-16, -2.2D-01, r^2= 1.7D+00 + MO Center= 9.2D-08, -3.6D-16, -2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.838070 3 H s 16 -0.838070 2 H s - 19 -0.679434 3 H s 17 0.679434 2 H s + 16 -0.838070 2 H s 18 0.838070 3 H s + 17 0.679434 2 H s 19 -0.679434 3 H s 7 -0.363100 1 O px 12 -0.346876 1 O dxz 3 -0.159170 1 O px Vector 9 Occ=0.000000D+00 E= 1.074499D+00 - MO Center= -5.5D-08, 2.4D-15, -5.1D-01, r^2= 1.4D+00 + MO Center= -5.5D-08, -8.8D-15, -5.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.017776 1 O s 16 0.827138 2 H s @@ -196904,7 +197784,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.292131 1 O dyy 5 0.271555 1 O pz Vector 10 Occ=0.000000D+00 E= 1.142164D+00 - MO Center= -4.1D-09, 7.1D-14, 6.1D-01, r^2= 9.9D-01 + MO Center= -4.1D-09, -3.9D-13, 6.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.727817 1 O s 2 -0.850175 1 O s @@ -196913,37 +197793,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.281884 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.167042D+00 - MO Center= -7.2D-10, -7.3D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -7.2D-10, 3.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037491 1 O py 4 -0.960880 1 O py Vector 12 Occ=0.000000D+00 E= 1.359717D+00 - MO Center= -1.4D-08, -3.8D-16, 1.4D-01, r^2= 1.3D+00 + MO Center= -1.4D-08, -7.6D-16, 1.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.510648 1 O px 3 -1.015731 1 O px 17 0.747324 2 H s 19 -0.747324 3 H s Vector 13 Occ=0.000000D+00 E= 1.439284D+00 - MO Center= -2.2D-09, 3.1D-15, -3.8D-01, r^2= 1.2D+00 + MO Center= -2.2D-09, 1.9D-14, -3.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.143486 1 O s 2 -1.286431 1 O s 9 -1.199765 1 O pz 17 -0.631279 2 H s 19 -0.631279 3 H s 10 -0.626879 1 O dxx 5 0.572187 1 O pz 15 -0.390706 1 O dzz - 18 -0.370639 3 H s 16 -0.370639 2 H s + 16 -0.370639 2 H s 18 -0.370639 3 H s Vector 14 Occ=0.000000D+00 E= 2.033948D+00 - MO Center= -3.9D-10, -2.8D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -3.9D-10, -1.1D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.000391 1 O dzz 10 -0.620858 1 O dxx 13 -0.324644 1 O dyy 6 -0.179665 1 O s Vector 15 Occ=0.000000D+00 E= 2.052975D+00 - MO Center= 2.2D-10, -1.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 2.2D-10, -2.4D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -196955,9 +197835,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.688575071444 0.000000000000 0.000000053415 - 0.000000000000 7.391828210716 0.000000000000 - 0.000000053415 0.000000000000 4.703253139272 + 2.688575071675 0.000000000000 0.000000053418 + 0.000000000000 7.391828211360 0.000000000000 + 0.000000053418 0.000000000000 4.703253139685 Mulliken analysis of the total density -------------------------------------- @@ -196973,17 +197853,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.911618 0.000000 -0.125039 2 2 0 0 -3.032828 0.000000 4.666736 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.492058 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.391728 0.000000 2.404667 NWChem Property Module @@ -196998,19 +197878,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9116179868 A.U. + Dipole moment 0.9116179869 A.U. DMX 0.0000000034 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9116179868 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9116179869 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9116179868 A.U. + Total dipole 0.9116179869 A.U. - Dipole moment 2.3171193122 Debye(s) + Dipole moment 2.3171193123 Debye(s) DMX 0.0000000086 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3171193122 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3171193123 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3171193122 DEBYE(S) + Total dipole 2.3171193123 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -197028,8 +197908,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -197043,7 +197923,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 111.3s + Forming initial guess at 216.4s Loading old vectors from job with title : @@ -197051,7 +197931,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 111.3s + Starting SCF solution at 216.4s @@ -197066,98 +197946,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9964600247 6.54D-02 3.35D-02 104.3 - 2 -75.9967866859 1.52D-03 9.05D-04 104.3 - 3 -75.9967870720 9.46D-07 5.41D-07 104.4 + 1 -75.9964600246 6.54D-02 3.35D-02 212.3 + 2 -75.9967866859 1.52D-03 9.05D-04 212.3 + 3 -75.9967870720 9.46D-07 5.41D-07 212.4 Final RHF results ------------------ - Total SCF energy = -75.996787072035 - One-electron energy = -121.829066079684 - Two-electron energy = 37.324921202798 - Nuclear repulsion energy = 8.507357804850 + Total SCF energy = -75.996787072026 + One-electron energy = -121.829066079348 + Two-electron energy = 37.324921202672 + Nuclear repulsion energy = 8.507357804650 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5723 - 2 -1.3032 - 3 -0.6730 - 4 -0.5494 - 5 -0.4917 - 6 0.1925 - 7 0.2832 - 8 1.0067 - 9 1.0528 - 10 1.1478 - 11 1.1691 - 12 1.3683 - 13 1.4132 - 14 2.0488 - 15 2.0490 + 1 -20.5723 + 2 -1.3032 + 3 -0.6730 + 4 -0.5494 + 5 -0.4917 + 6 0.1925 + 7 0.2832 + 8 1.0067 + 9 1.0528 + 10 1.1478 + 11 1.1691 + 12 1.3683 + 13 1.4132 + 14 2.0488 + 15 2.0490 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.303157D+00 - MO Center= -6.2D-09, 3.0D-15, -2.9D-02, r^2= 5.2D-01 + MO Center= -6.2D-09, 3.2D-15, -2.9D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479472 1 O s 6 0.470187 1 O s 1 -0.212337 1 O s Vector 3 Occ=2.000000D+00 E=-6.730318D-01 - MO Center= 4.4D-09, 1.2D-14, -1.1D-01, r^2= 8.5D-01 + MO Center= 4.4D-09, 2.8D-15, -1.1D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.492960 1 O px 7 0.317259 1 O px 16 -0.224119 2 H s 18 0.224119 3 H s Vector 4 Occ=2.000000D+00 E=-5.493651D-01 - MO Center= 5.7D-09, -9.9D-16, 1.4D-01, r^2= 7.5D-01 + MO Center= 5.7D-09, -4.4D-14, 1.4D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.550873 1 O pz 9 0.410633 1 O pz 6 0.301491 1 O s 2 0.154630 1 O s Vector 5 Occ=2.000000D+00 E=-4.917119D-01 - MO Center= -1.1D-09, -4.1D-15, 1.0D-01, r^2= 6.0D-01 + MO Center= -1.1D-09, 5.0D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641365 1 O py 8 0.509764 1 O py Vector 6 Occ=0.000000D+00 E= 1.925145D-01 - MO Center= 4.9D-08, -1.6D-14, -6.0D-01, r^2= 2.6D+00 + MO Center= 4.9D-08, 2.7D-14, -6.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.254647 1 O s 19 -0.972570 3 H s - 17 -0.972570 2 H s 9 -0.500531 1 O pz + 6 1.254647 1 O s 17 -0.972570 2 H s + 19 -0.972570 3 H s 9 -0.500531 1 O pz 5 -0.241916 1 O pz Vector 7 Occ=0.000000D+00 E= 2.831702D-01 - MO Center= -5.4D-08, 3.6D-16, -5.9D-01, r^2= 2.7D+00 + MO Center= -5.4D-08, 3.8D-17, -5.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.238681 2 H s 19 -1.238681 3 H s 7 0.807595 1 O px 3 0.351166 1 O px Vector 8 Occ=0.000000D+00 E= 1.006713D+00 - MO Center= 1.9D-07, 6.4D-16, -1.8D-01, r^2= 1.6D+00 + MO Center= 1.9D-07, -5.0D-16, -1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.843928 3 H s 16 -0.843928 2 H s - 19 -0.646088 3 H s 17 0.646088 2 H s + 16 -0.843928 2 H s 18 0.843928 3 H s + 17 0.646088 2 H s 19 -0.646088 3 H s 7 -0.373394 1 O px 12 -0.360201 1 O dxz 3 -0.190989 1 O px Vector 9 Occ=0.000000D+00 E= 1.052828D+00 - MO Center= -1.5D-07, 4.9D-15, -4.9D-01, r^2= 1.4D+00 + MO Center= -1.5D-07, -1.3D-14, -4.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.845601 2 H s 18 0.845601 3 H s @@ -197166,47 +198046,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.253317 1 O pz 13 -0.245190 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.147789D+00 - MO Center= -2.0D-09, 8.1D-14, 6.1D-01, r^2= 1.0D+00 + MO Center= -2.0D-09, -4.2D-13, 6.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.732293 1 O s 2 -0.852998 1 O s 5 -0.778193 1 O pz 9 0.708786 1 O pz 10 -0.322194 1 O dxx 15 -0.318827 1 O dzz - 13 -0.288331 1 O dyy 19 -0.158998 3 H s - 17 -0.158998 2 H s + 13 -0.288331 1 O dyy 17 -0.158998 2 H s + 19 -0.158998 3 H s Vector 11 Occ=0.000000D+00 E= 1.169112D+00 - MO Center= -7.7D-10, -8.3D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -7.7D-10, 3.8D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036949 1 O py 4 -0.961602 1 O py Vector 12 Occ=0.000000D+00 E= 1.368297D+00 - MO Center= -1.1D-08, -5.4D-16, 1.5D-01, r^2= 1.3D+00 + MO Center= -1.1D-08, -6.0D-16, 1.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.548414 1 O px 3 -1.015164 1 O px 17 0.741668 2 H s 19 -0.741668 3 H s Vector 13 Occ=0.000000D+00 E= 1.413233D+00 - MO Center= -7.3D-09, 7.6D-16, -4.0D-01, r^2= 1.3D+00 + MO Center= -7.3D-09, 2.3D-14, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.230925 1 O s 2 -1.340645 1 O s 9 -1.127268 1 O pz 17 -0.679651 2 H s 19 -0.679651 3 H s 10 -0.626457 1 O dxx 5 0.575177 1 O pz 15 -0.381408 1 O dzz - 18 -0.291526 3 H s 16 -0.291526 2 H s + 16 -0.291526 2 H s 18 -0.291526 3 H s Vector 14 Occ=0.000000D+00 E= 2.048769D+00 - MO Center= -4.1D-10, -3.5D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -4.1D-10, -1.4D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.015162 1 O dzz 10 -0.526114 1 O dxx 13 -0.430464 1 O dyy 6 -0.189674 1 O s Vector 15 Occ=0.000000D+00 E= 2.049015D+00 - MO Center= 6.4D-12, -1.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 6.4D-12, -2.5D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -197218,9 +198098,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.337139398704 0.000000000000 0.000000056534 - 0.000000000000 7.395099235721 0.000000000000 - 0.000000056534 0.000000000000 5.057959837017 + 2.337139398362 0.000000000000 0.000000056537 + 0.000000000000 7.395099236098 0.000000000000 + 0.000000056537 0.000000000000 5.057959837735 Mulliken analysis of the total density -------------------------------------- @@ -197236,17 +198116,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.869971 0.000000 -0.052015 2 2 0 0 -2.806401 0.000000 5.018689 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.487991 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.534928 0.000000 2.089253 NWChem Property Module @@ -197261,19 +198141,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8699707581 A.U. + Dipole moment 0.8699707580 A.U. DMX 0.0000000044 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8699707581 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8699707580 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8699707581 A.U. + Total dipole 0.8699707580 A.U. - Dipole moment 2.2112618154 Debye(s) + Dipole moment 2.2112618153 Debye(s) DMX 0.0000000112 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2112618154 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2112618153 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2112618154 DEBYE(S) + Total dipole 2.2112618153 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -197291,8 +198171,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -197306,7 +198186,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 111.4s + Forming initial guess at 216.7s Loading old vectors from job with title : @@ -197314,7 +198194,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 111.4s + Starting SCF solution at 216.7s @@ -197329,99 +198209,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9938096882 6.51D-02 3.27D-02 104.4 - 2 -75.9941165463 2.85D-03 1.95D-03 104.5 - 3 -75.9941180011 3.02D-06 1.74D-06 104.5 - 4 -75.9941180011 6.32D-08 2.76D-08 104.5 + 1 -75.9938096882 6.51D-02 3.27D-02 212.5 + 2 -75.9941165462 2.85D-03 1.95D-03 212.5 + 3 -75.9941180011 3.02D-06 1.74D-06 212.6 + 4 -75.9941180011 6.32D-08 2.76D-08 212.7 Final RHF results ------------------ - Total SCF energy = -75.994118001079 - One-electron energy = -121.833238107722 - Two-electron energy = 37.342420653970 - Nuclear repulsion energy = 8.496699452674 + Total SCF energy = -75.994118001074 + One-electron energy = -121.833238107654 + Two-electron energy = 37.342420653957 + Nuclear repulsion energy = 8.496699452624 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5680 - 2 -1.2987 - 3 -0.6811 - 4 -0.5378 - 5 -0.4887 - 6 0.1911 - 7 0.2850 - 8 1.0248 - 9 1.0335 - 10 1.1537 - 11 1.1714 - 12 1.3783 - 13 1.3907 - 14 2.0459 - 15 2.0643 + 1 -20.5680 + 2 -1.2987 + 3 -0.6811 + 4 -0.5378 + 5 -0.4887 + 6 0.1911 + 7 0.2850 + 8 1.0248 + 9 1.0335 + 10 1.1537 + 11 1.1714 + 12 1.3783 + 13 1.3907 + 14 2.0459 + 15 2.0643 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.298679D+00 - MO Center= -7.0D-09, 3.4D-15, -2.3D-02, r^2= 5.2D-01 + MO Center= -7.0D-09, 2.5D-15, -2.3D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.479878 1 O s 6 0.471154 1 O s 1 -0.212663 1 O s Vector 3 Occ=2.000000D+00 E=-6.810710D-01 - MO Center= 5.5D-09, 1.2D-14, -1.0D-01, r^2= 8.6D-01 + MO Center= 5.5D-09, 2.8D-15, -1.0D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490198 1 O px 7 0.314726 1 O px 16 -0.225862 2 H s 18 0.225862 3 H s Vector 4 Occ=2.000000D+00 E=-5.377772D-01 - MO Center= 5.4D-09, -2.7D-16, 1.4D-01, r^2= 7.4D-01 + MO Center= 5.4D-09, -4.6D-14, 1.4D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557968 1 O pz 9 0.421216 1 O pz 6 0.291378 1 O s Vector 5 Occ=2.000000D+00 E=-4.886688D-01 - MO Center= -1.2D-09, -6.3D-15, 9.7D-02, r^2= 6.0D-01 + MO Center= -1.2D-09, 5.5D-14, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640271 1 O py 8 0.510989 1 O py Vector 6 Occ=0.000000D+00 E= 1.910812D-01 - MO Center= 5.4D-08, -1.5D-14, -5.5D-01, r^2= 2.7D+00 + MO Center= 5.4D-08, 2.6D-14, -5.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.264572 1 O s 19 -0.973862 3 H s - 17 -0.973861 2 H s 9 -0.474164 1 O pz + 6 1.264572 1 O s 17 -0.973861 2 H s + 19 -0.973862 3 H s 9 -0.474164 1 O pz 5 -0.233012 1 O pz Vector 7 Occ=0.000000D+00 E= 2.849974D-01 - MO Center= -6.0D-08, 3.6D-16, -5.6D-01, r^2= 2.8D+00 + MO Center= -6.0D-08, 1.4D-17, -5.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.236362 2 H s 19 -1.236362 3 H s 7 0.823662 1 O px 3 0.348289 1 O px Vector 8 Occ=0.000000D+00 E= 1.024762D+00 - MO Center= 1.1D-06, 6.9D-15, -4.7D-01, r^2= 1.4D+00 + MO Center= 1.1D-06, -1.6D-14, -4.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.852746 3 H s 16 0.852745 2 H s - 19 -0.621208 3 H s 17 -0.621207 2 H s + 16 0.852745 2 H s 18 0.852746 3 H s + 17 -0.621207 2 H s 19 -0.621208 3 H s 6 0.508033 1 O s 2 -0.345712 1 O s 5 0.223324 1 O pz 13 -0.200922 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.033462D+00 - MO Center= -1.0D-06, 6.9D-16, -1.5D-01, r^2= 1.6D+00 + MO Center= -1.0D-06, -5.6D-16, -1.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.850003 2 H s 18 -0.850002 3 H s @@ -197430,46 +198310,46 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.232330 1 O px Vector 10 Occ=0.000000D+00 E= 1.153666D+00 - MO Center= -1.9D-10, 9.5D-14, 6.0D-01, r^2= 1.0D+00 + MO Center= -1.9D-10, -4.7D-13, 6.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.700425 1 O s 2 -0.837618 1 O s 5 -0.785856 1 O pz 9 0.738569 1 O pz - 15 -0.309914 1 O dzz 10 -0.309179 1 O dxx - 13 -0.286819 1 O dyy 19 -0.179537 3 H s - 17 -0.179537 2 H s + 10 -0.309179 1 O dxx 15 -0.309914 1 O dzz + 13 -0.286819 1 O dyy 17 -0.179537 2 H s + 19 -0.179537 3 H s Vector 11 Occ=0.000000D+00 E= 1.171366D+00 - MO Center= -8.3D-10, -9.5D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -8.3D-10, 4.3D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036398 1 O py 4 -0.962330 1 O py Vector 12 Occ=0.000000D+00 E= 1.378256D+00 - MO Center= 1.6D-08, -7.0D-16, 1.7D-01, r^2= 1.3D+00 + MO Center= 1.6D-08, -1.0D-15, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.589982 1 O px 3 -1.010962 1 O px - 19 -0.729727 3 H s 17 0.729727 2 H s + 17 0.729727 2 H s 19 -0.729727 3 H s Vector 13 Occ=0.000000D+00 E= 1.390682D+00 - MO Center= -3.6D-08, -2.4D-15, -4.1D-01, r^2= 1.3D+00 + MO Center= -3.6D-08, 2.7D-14, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.291135 1 O s 2 -1.385066 1 O s 9 -1.048668 1 O pz 17 -0.718298 2 H s 19 -0.718298 3 H s 10 -0.616114 1 O dxx 5 0.571380 1 O pz 15 -0.383823 1 O dzz - 13 -0.326235 1 O dyy 18 -0.215601 3 H s + 13 -0.326235 1 O dyy 16 -0.215601 2 H s Vector 14 Occ=0.000000D+00 E= 2.045866D+00 - MO Center= -1.4D-10, -1.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.4D-10, -1.9D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.064279D+00 - MO Center= -4.6D-10, -3.6D-15, 1.5D-01, r^2= 6.2D-01 + MO Center= -4.6D-10, -1.7D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.015056 1 O dzz 13 -0.522825 1 O dyy @@ -197482,9 +198362,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.010308861410 0.000000000000 0.000000059517 - 0.000000000000 7.435869121959 0.000000000000 - 0.000000059517 0.000000000000 5.425560260549 + 2.010308861113 0.000000000000 0.000000059519 + 0.000000000000 7.435869122067 0.000000000000 + 0.000000059519 0.000000000000 5.425560260954 Mulliken analysis of the total density -------------------------------------- @@ -197500,17 +198380,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.826358 0.000000 0.021009 2 2 0 0 -2.576906 0.000000 5.383435 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.488780 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.673649 0.000000 1.796899 NWChem Property Module @@ -197525,19 +198405,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8263580335 A.U. + Dipole moment 0.8263580334 A.U. DMX 0.0000000056 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8263580335 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8263580334 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8263580335 A.U. + Total dipole 0.8263580334 A.U. - Dipole moment 2.1004084888 Debye(s) + Dipole moment 2.1004084887 Debye(s) DMX 0.0000000143 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1004084888 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1004084887 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1004084888 DEBYE(S) + Total dipole 2.1004084887 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -197555,8 +198435,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -197570,7 +198450,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 111.6s + Forming initial guess at 216.9s Loading old vectors from job with title : @@ -197578,7 +198458,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 111.6s + Starting SCF solution at 216.9s @@ -197593,100 +198473,100 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9886992704 6.61D-02 3.25D-02 104.6 - 2 -75.9890060085 4.17D-03 1.86D-03 104.6 - 3 -75.9890083039 1.80D-05 6.64D-06 104.6 - 4 -75.9890083039 4.03D-08 2.61D-08 104.7 + 1 -75.9886992704 6.61D-02 3.25D-02 212.8 + 2 -75.9890060085 4.17D-03 1.86D-03 212.8 + 3 -75.9890083039 1.80D-05 6.64D-06 212.9 + 4 -75.9890083039 4.03D-08 2.61D-08 213.0 Final RHF results ------------------ Total SCF energy = -75.989008303879 - One-electron energy = -121.799428927660 - Two-electron energy = 37.345197891511 - Nuclear repulsion energy = 8.465222732271 + One-electron energy = -121.799428927884 + Two-electron energy = 37.345197891620 + Nuclear repulsion energy = 8.465222732384 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5637 - 2 -1.2931 - 3 -0.6866 - 4 -0.5259 - 5 -0.4852 - 6 0.1879 - 7 0.2860 - 8 0.9935 - 9 1.0608 - 10 1.1597 - 11 1.1738 - 12 1.3717 - 13 1.3906 - 14 2.0437 - 15 2.0791 + 1 -20.5637 + 2 -1.2931 + 3 -0.6866 + 4 -0.5259 + 5 -0.4852 + 6 0.1879 + 7 0.2860 + 8 0.9935 + 9 1.0608 + 10 1.1597 + 11 1.1738 + 12 1.3717 + 13 1.3906 + 14 2.0437 + 15 2.0791 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.293081D+00 - MO Center= -7.7D-09, 3.9D-15, -1.6D-02, r^2= 5.3D-01 + MO Center= -7.7D-09, 1.6D-15, -1.6D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480145 1 O s 6 0.472789 1 O s 1 -0.212994 1 O s Vector 3 Occ=2.000000D+00 E=-6.866112D-01 - MO Center= 6.4D-09, 1.2D-14, -9.4D-02, r^2= 8.7D-01 + MO Center= 6.4D-09, 2.8D-15, -9.4D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487354 1 O px 7 0.313219 1 O px 16 -0.227044 2 H s 18 0.227044 3 H s Vector 4 Occ=2.000000D+00 E=-5.259163D-01 - MO Center= 5.2D-09, 7.9D-16, 1.4D-01, r^2= 7.3D-01 + MO Center= 5.2D-09, -5.0D-14, 1.4D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.564702 1 O pz 9 0.431954 1 O pz 6 0.279983 1 O s Vector 5 Occ=2.000000D+00 E=-4.852164D-01 - MO Center= -1.3D-09, -9.3D-15, 9.3D-02, r^2= 6.0D-01 + MO Center= -1.3D-09, 6.3D-14, 9.3D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639152 1 O py 8 0.512243 1 O py Vector 6 Occ=0.000000D+00 E= 1.879125D-01 - MO Center= 6.0D-08, -1.5D-14, -4.9D-01, r^2= 2.7D+00 + MO Center= 6.0D-08, 2.5D-14, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.266521 1 O s 19 -0.969825 3 H s - 17 -0.969825 2 H s 9 -0.445844 1 O pz + 6 1.266521 1 O s 17 -0.969825 2 H s + 19 -0.969825 3 H s 9 -0.445844 1 O pz 5 -0.224237 1 O pz Vector 7 Occ=0.000000D+00 E= 2.859876D-01 - MO Center= -6.6D-08, 3.7D-16, -5.2D-01, r^2= 2.9D+00 + MO Center= -6.6D-08, -1.4D-17, -5.2D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.232392 2 H s 19 -1.232392 3 H s 7 0.838215 1 O px 3 0.345741 1 O px Vector 8 Occ=0.000000D+00 E= 9.934530D-01 - MO Center= 1.7D-07, 8.5D-15, -4.4D-01, r^2= 1.4D+00 + MO Center= 1.7D-07, -1.7D-14, -4.4D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.851316 3 H s 16 0.851315 2 H s - 19 -0.604867 3 H s 17 -0.604867 2 H s + 16 0.851315 2 H s 18 0.851316 3 H s + 17 -0.604867 2 H s 19 -0.604867 3 H s 6 0.333965 1 O s 2 -0.255451 1 O s 5 0.190710 1 O pz 13 -0.162329 1 O dyy 9 0.161016 1 O pz 10 0.157641 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.060778D+00 - MO Center= -1.3D-07, 7.3D-16, -1.4D-01, r^2= 1.6D+00 + MO Center= -1.3D-07, -5.3D-16, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.854973 2 H s 18 -0.854973 3 H s @@ -197695,33 +198575,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.285199 1 O px Vector 10 Occ=0.000000D+00 E= 1.159684D+00 - MO Center= 1.3D-09, 1.1D-13, 5.8D-01, r^2= 1.0D+00 + MO Center= 1.3D-09, -5.4D-13, 5.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.645487 1 O s 2 -0.810549 1 O s 5 -0.798685 1 O pz 9 0.768728 1 O pz 15 -0.298570 1 O dzz 10 -0.293649 1 O dxx - 13 -0.280044 1 O dyy 19 -0.189610 3 H s - 17 -0.189610 2 H s + 13 -0.280044 1 O dyy 17 -0.189610 2 H s + 19 -0.189610 3 H s Vector 11 Occ=0.000000D+00 E= 1.173846D+00 - MO Center= -8.8D-10, -1.1D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -8.8D-10, 5.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035831 1 O py 4 -0.963073 1 O py Vector 12 Occ=0.000000D+00 E= 1.371667D+00 - MO Center= 2.3D-08, -6.6D-15, -4.1D-01, r^2= 1.4D+00 + MO Center= 2.3D-08, 3.4D-14, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.328136 1 O s 2 -1.419555 1 O s - 9 -0.967905 1 O pz 19 -0.744978 3 H s - 17 -0.744978 2 H s 10 -0.602199 1 O dxx + 9 -0.967905 1 O pz 17 -0.744978 2 H s + 19 -0.744978 3 H s 10 -0.602199 1 O dxx 5 0.559353 1 O pz 15 -0.393057 1 O dzz - 13 -0.364278 1 O dyy 18 -0.150346 3 H s + 13 -0.364278 1 O dyy 16 -0.150346 2 H s Vector 13 Occ=0.000000D+00 E= 1.390640D+00 - MO Center= -4.3D-08, -5.9D-16, 2.0D-01, r^2= 1.3D+00 + MO Center= -4.3D-08, -1.3D-15, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.634414 1 O px 3 -1.001173 1 O px @@ -197729,13 +198609,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.182768 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.043718D+00 - MO Center= -2.5D-10, -1.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -2.5D-10, -2.0D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.079063D+00 - MO Center= -5.4D-10, -3.6D-15, 1.4D-01, r^2= 6.2D-01 + MO Center= -5.4D-10, -1.8D-14, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.004505 1 O dzz 13 -0.601098 1 O dyy @@ -197748,9 +198628,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.708083459560 0.000000000000 0.000000062363 - 0.000000000000 7.514137869429 0.000000000000 - 0.000000062363 0.000000000000 5.806054409868 + 1.708083459306 0.000000000000 0.000000062365 + 0.000000000000 7.514137869243 0.000000000000 + 0.000000062365 0.000000000000 5.806054409936 Mulliken analysis of the total density -------------------------------------- @@ -197766,17 +198646,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.780545 0.000000 0.094033 2 2 0 0 -2.342966 0.000000 5.760975 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.494468 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.807517 0.000000 1.527604 NWChem Property Module @@ -197793,17 +198673,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7805445820 A.U. DMX 0.0000000070 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7805445820 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7805445820 A.U. - Dipole moment 1.9839614302 Debye(s) + Dipole moment 1.9839614301 Debye(s) DMX 0.0000000179 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9839614302 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9839614301 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9839614302 DEBYE(S) + Total dipole 1.9839614301 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -197821,8 +198701,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -197836,7 +198716,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 111.7s + Forming initial guess at 217.2s Loading old vectors from job with title : @@ -197844,7 +198724,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 111.7s + Starting SCF solution at 217.2s @@ -197859,100 +198739,100 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9813074878 6.80D-02 3.27D-02 104.7 - 2 -75.9816340996 1.82D-03 1.14D-03 104.7 - 3 -75.9816346788 1.31D-06 7.84D-07 104.8 - 4 -75.9816346788 2.17D-08 8.10D-09 104.8 + 1 -75.9813074878 6.80D-02 3.27D-02 213.0 + 2 -75.9816340996 1.82D-03 1.14D-03 213.1 + 3 -75.9816346788 1.31D-06 7.84D-07 213.2 + 4 -75.9816346788 2.17D-08 8.10D-09 213.3 Final RHF results ------------------ - Total SCF energy = -75.981634678790 - One-electron energy = -121.729052075787 - Two-electron energy = 37.334060052986 - Nuclear repulsion energy = 8.413357344012 + Total SCF energy = -75.981634678798 + One-electron energy = -121.729052076317 + Two-electron energy = 37.334060053223 + Nuclear repulsion energy = 8.413357344296 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5594 - 2 -1.2864 - 3 -0.6895 - 4 -0.5139 - 5 -0.4813 - 6 0.1829 - 7 0.2863 - 8 0.9618 - 9 1.0866 - 10 1.1658 - 11 1.1766 - 12 1.3554 - 13 1.4069 - 14 2.0427 - 15 2.0925 + 1 -20.5594 + 2 -1.2864 + 3 -0.6895 + 4 -0.5139 + 5 -0.4813 + 6 0.1829 + 7 0.2863 + 8 0.9618 + 9 1.0866 + 10 1.1658 + 11 1.1766 + 12 1.3554 + 13 1.4069 + 14 2.0427 + 15 2.0925 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.286370D+00 - MO Center= -8.3D-09, 4.5D-15, -9.2D-03, r^2= 5.3D-01 + MO Center= -8.3D-09, 5.9D-16, -9.2D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480262 1 O s 6 0.475002 1 O s 1 -0.213316 1 O s Vector 3 Occ=2.000000D+00 E=-6.894829D-01 - MO Center= 7.2D-09, 1.2D-14, -8.4D-02, r^2= 8.8D-01 + MO Center= 7.2D-09, 2.8D-15, -8.4D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484285 1 O px 7 0.312746 1 O px 16 -0.227701 2 H s 18 0.227701 3 H s Vector 4 Occ=2.000000D+00 E=-5.139465D-01 - MO Center= 5.0D-09, 2.4D-15, 1.4D-01, r^2= 7.2D-01 + MO Center= 5.0D-09, -5.5D-14, 1.4D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.571174 1 O pz 9 0.442813 1 O pz 6 0.267130 1 O s Vector 5 Occ=2.000000D+00 E=-4.813110D-01 - MO Center= -1.4D-09, -1.3D-14, 8.9D-02, r^2= 6.0D-01 + MO Center= -1.4D-09, 7.3D-14, 8.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637994 1 O py 8 0.513539 1 O py Vector 6 Occ=0.000000D+00 E= 1.829408D-01 - MO Center= 6.5D-08, -1.4D-14, -4.4D-01, r^2= 2.8D+00 + MO Center= 6.5D-08, 2.3D-14, -4.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.260742 1 O s 19 -0.960641 3 H s - 17 -0.960641 2 H s 9 -0.415693 1 O pz + 6 1.260742 1 O s 17 -0.960641 2 H s + 19 -0.960641 3 H s 9 -0.415693 1 O pz 5 -0.215213 1 O pz Vector 7 Occ=0.000000D+00 E= 2.862525D-01 - MO Center= -7.2D-08, 3.8D-16, -4.9D-01, r^2= 3.0D+00 + MO Center= -7.2D-08, -6.0D-17, -4.9D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.226529 2 H s 19 -1.226529 3 H s 7 0.851185 1 O px 3 0.343720 1 O px Vector 8 Occ=0.000000D+00 E= 9.618298D-01 - MO Center= 1.1D-07, 1.0D-14, -4.1D-01, r^2= 1.5D+00 + MO Center= 1.1D-07, -1.9D-14, -4.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.844805 3 H s 16 0.844805 2 H s - 19 -0.601232 3 H s 17 -0.601232 2 H s + 16 0.844805 2 H s 18 0.844805 3 H s + 17 -0.601232 2 H s 19 -0.601232 3 H s 6 0.215978 1 O s 2 -0.185983 1 O s 10 0.182453 1 O dxx 5 0.160511 1 O pz 9 0.159280 1 O pz Vector 9 Occ=0.000000D+00 E= 1.086574D+00 - MO Center= -6.8D-08, 7.8D-16, -1.3D-01, r^2= 1.6D+00 + MO Center= -6.8D-08, -5.3D-16, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.856864 2 H s 18 -0.856864 3 H s @@ -197961,23 +198841,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.252821 1 O px Vector 10 Occ=0.000000D+00 E= 1.165750D+00 - MO Center= 2.7D-09, 1.4D-13, 5.7D-01, r^2= 1.0D+00 + MO Center= 2.7D-09, -6.5D-13, 5.7D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.575697 1 O s 5 -0.814413 1 O pz 9 0.798481 1 O pz 2 -0.775960 1 O s 15 -0.285412 1 O dzz 10 -0.276659 1 O dxx - 13 -0.269858 1 O dyy 19 -0.192980 3 H s - 17 -0.192980 2 H s + 13 -0.269858 1 O dyy 17 -0.192980 2 H s + 19 -0.192980 3 H s Vector 11 Occ=0.000000D+00 E= 1.176597D+00 - MO Center= -9.4D-10, -1.3D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -9.4D-10, 6.0D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035239 1 O py 4 -0.963840 1 O py Vector 12 Occ=0.000000D+00 E= 1.355364D+00 - MO Center= 3.2D-09, -1.1D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= 3.2D-09, 4.3D-14, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.348400 1 O s 2 -1.446069 1 O s @@ -197987,22 +198867,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.393844 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.406895D+00 - MO Center= -2.5D-08, -6.0D-17, 2.3D-01, r^2= 1.3D+00 + MO Center= -2.5D-08, -1.8D-15, 2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.678797 1 O px 3 -0.983573 1 O px 17 0.679534 2 H s 19 -0.679534 3 H s - 12 0.243385 1 O dxz 18 -0.152110 3 H s - 16 0.152110 2 H s + 12 0.243385 1 O dxz 16 0.152110 2 H s + 18 -0.152110 3 H s Vector 14 Occ=0.000000D+00 E= 2.042739D+00 - MO Center= -3.4D-10, -1.3D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -3.4D-10, -1.5D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.092479D+00 - MO Center= -6.3D-10, -3.5D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -6.3D-10, -2.1D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.987628 1 O dzz 13 -0.665405 1 O dyy @@ -198015,9 +198895,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.430463193156 0.000000000000 0.000000065073 - 0.000000000000 7.629905478131 0.000000000000 - 0.000000065073 0.000000000000 6.199442284975 + 1.430463192941 0.000000000000 0.000000065075 + 0.000000000000 7.629905477624 0.000000000000 + 0.000000065075 0.000000000000 6.199442284683 Mulliken analysis of the total density -------------------------------------- @@ -198036,14 +198916,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.732225 0.000000 0.167057 2 2 0 0 -2.102924 0.000000 6.151308 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.504966 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.936114 0.000000 1.281368 NWChem Property Module @@ -198060,14 +198940,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7322254115 A.U. DMX 0.0000000086 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7322254115 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7322254115 A.U. Dipole moment 1.8611454210 Debye(s) DMX 0.0000000219 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.8611454210 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 1.8611454210 DEBYE(S) @@ -198088,8 +198968,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -198103,7 +198983,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 111.9s + Forming initial guess at 217.5s Loading old vectors from job with title : @@ -198111,7 +198991,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 111.9s + Starting SCF solution at 217.5s @@ -198126,98 +199006,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9718350101 7.06D-02 3.32D-02 104.8 - 2 -75.9721946558 2.07D-03 1.29D-03 104.9 - 3 -75.9721954392 1.63D-06 9.44D-07 104.9 - 4 -75.9721954392 2.45D-08 1.19D-08 104.9 + 1 -75.9718350101 7.06D-02 3.32D-02 213.3 + 2 -75.9721946559 2.07D-03 1.29D-03 213.4 + 3 -75.9721954392 1.63D-06 9.44D-07 213.5 + 4 -75.9721954392 2.45D-08 1.19D-08 213.6 Final RHF results ------------------ - Total SCF energy = -75.972195439170 - One-electron energy = -121.624324922041 - Two-electron energy = 37.310114719094 - Nuclear repulsion energy = 8.342014763776 + Total SCF energy = -75.972195439187 + One-electron energy = -121.624324922885 + Two-electron energy = 37.310114719461 + Nuclear repulsion energy = 8.342014764237 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5549 - 2 -1.2786 - 3 -0.6896 - 4 -0.5020 - 5 -0.4769 - 6 0.1761 - 7 0.2859 - 8 0.9321 - 9 1.1084 - 10 1.1718 - 11 1.1797 - 12 1.3409 - 13 1.4287 - 14 2.0431 - 15 2.1044 + 1 -20.5549 + 2 -1.2786 + 3 -0.6896 + 4 -0.5020 + 5 -0.4769 + 6 0.1761 + 7 0.2859 + 8 0.9321 + 9 1.1084 + 10 1.1718 + 11 1.1797 + 12 1.3409 + 13 1.4287 + 14 2.0431 + 15 2.1044 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.278572D+00 - MO Center= -8.8D-09, 5.1D-15, -2.1D-03, r^2= 5.3D-01 + MO Center= -8.8D-09, -7.5D-16, -2.1D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.480219 1 O s 6 0.477704 1 O s 1 -0.213625 1 O s Vector 3 Occ=2.000000D+00 E=-6.896036D-01 - MO Center= 7.9D-09, 1.2D-14, -7.3D-02, r^2= 8.9D-01 + MO Center= 7.9D-09, 2.8D-15, -7.3D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.480873 1 O px 7 0.313274 1 O px 16 -0.227863 2 H s 18 0.227863 3 H s Vector 4 Occ=2.000000D+00 E=-5.020342D-01 - MO Center= 4.7D-09, 4.7D-15, 1.4D-01, r^2= 7.2D-01 + MO Center= 4.7D-09, -6.3D-14, 1.4D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.577463 1 O pz 9 0.453711 1 O pz 6 0.252647 1 O s Vector 5 Occ=2.000000D+00 E=-4.769134D-01 - MO Center= -1.5D-09, -1.8D-14, 8.5D-02, r^2= 6.1D-01 + MO Center= -1.5D-09, 8.6D-14, 8.5D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636788 1 O py 8 0.514887 1 O py Vector 6 Occ=0.000000D+00 E= 1.761451D-01 - MO Center= 6.9D-08, -1.3D-14, -3.8D-01, r^2= 2.8D+00 + MO Center= 6.9D-08, 2.1D-14, -3.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.247668 1 O s 19 -0.946726 3 H s - 17 -0.946726 2 H s 9 -0.383824 1 O pz + 6 1.247668 1 O s 17 -0.946726 2 H s + 19 -0.946726 3 H s 9 -0.383824 1 O pz 5 -0.205541 1 O pz Vector 7 Occ=0.000000D+00 E= 2.859040D-01 - MO Center= -7.7D-08, 3.9D-16, -4.4D-01, r^2= 3.0D+00 + MO Center= -7.7D-08, -1.1D-16, -4.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.218577 2 H s 19 -1.218577 3 H s 7 0.862457 1 O px 3 0.342389 1 O px Vector 8 Occ=0.000000D+00 E= 9.320873D-01 - MO Center= 9.0D-08, 1.2D-14, -3.8D-01, r^2= 1.6D+00 + MO Center= 9.0D-08, -2.2D-14, -3.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.836113 3 H s 16 0.836112 2 H s - 19 -0.608879 3 H s 17 -0.608878 2 H s + 16 0.836112 2 H s 18 0.836113 3 H s + 17 -0.608878 2 H s 19 -0.608879 3 H s 10 0.198718 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.108445D+00 - MO Center= -4.7D-08, 7.6D-16, -1.3D-01, r^2= 1.6D+00 + MO Center= -4.7D-08, -5.5D-16, -1.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.853613 2 H s 18 -0.853613 3 H s @@ -198226,23 +199106,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.154741 1 O px Vector 10 Occ=0.000000D+00 E= 1.171796D+00 - MO Center= 3.8D-09, 1.9D-13, 5.4D-01, r^2= 1.0D+00 + MO Center= 3.8D-09, -8.3D-13, 5.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.495379 1 O s 5 -0.831566 1 O pz 9 0.827386 1 O pz 2 -0.736088 1 O s 15 -0.270765 1 O dzz 10 -0.258732 1 O dxx - 13 -0.257287 1 O dyy 19 -0.191848 3 H s - 17 -0.191848 2 H s + 13 -0.257287 1 O dyy 17 -0.191848 2 H s + 19 -0.191848 3 H s Vector 11 Occ=0.000000D+00 E= 1.179667D+00 - MO Center= -1.0D-09, -1.8D-13, 9.6D-02, r^2= 1.1D+00 + MO Center= -1.0D-09, 7.7D-13, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034617 1 O py 4 -0.964638 1 O py Vector 12 Occ=0.000000D+00 E= 1.340898D+00 - MO Center= -5.4D-09, -1.8D-14, -3.9D-01, r^2= 1.5D+00 + MO Center= -5.4D-09, 5.8D-14, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.357257 1 O s 2 -1.466801 1 O s @@ -198252,22 +199132,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.416957 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.428662D+00 - MO Center= -1.8D-08, -5.4D-16, 2.6D-01, r^2= 1.2D+00 + MO Center= -1.8D-08, -2.2D-15, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.718072 1 O px 3 -0.956960 1 O px 17 0.639285 2 H s 19 -0.639285 3 H s - 12 0.313169 1 O dxz 18 -0.223953 3 H s - 16 0.223953 2 H s + 12 0.313169 1 O dxz 16 0.223953 2 H s + 18 -0.223953 3 H s Vector 14 Occ=0.000000D+00 E= 2.043068D+00 - MO Center= -4.2D-10, -1.2D-14, 9.9D-02, r^2= 6.1D-01 + MO Center= -4.2D-10, -1.3D-15, 9.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.104422D+00 - MO Center= -7.3D-10, -3.9D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -7.3D-10, -2.1D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.967899 1 O dzz 13 -0.716804 1 O dyy @@ -198280,9 +199160,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.177448062197 0.000000000000 0.000000067647 - 0.000000000000 7.783171948065 0.000000000000 - 0.000000067647 0.000000000000 6.605723885869 + 1.177448062018 0.000000000000 0.000000067649 + 0.000000000000 7.783171947210 0.000000000000 + 0.000000067649 0.000000000000 6.605723885193 Mulliken analysis of the total density -------------------------------------- @@ -198301,14 +199181,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.681059 0.000000 0.240081 2 2 0 0 -1.854984 0.000000 6.554435 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.520058 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.058959 0.000000 1.058191 NWChem Property Module @@ -198325,17 +199205,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6810590461 A.U. DMX 0.0000000105 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6810590461 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6810590461 A.U. - Dipole moment 1.7310925095 Debye(s) + Dipole moment 1.7310925094 Debye(s) DMX 0.0000000266 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7310925095 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.7310925094 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7310925095 DEBYE(S) + Total dipole 1.7310925094 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -198353,8 +199233,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -198368,7 +199248,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 112.0s + Forming initial guess at 217.8s Loading old vectors from job with title : @@ -198376,7 +199256,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 112.0s + Starting SCF solution at 217.8s @@ -198391,98 +199271,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9604977601 7.35D-02 3.37D-02 105.0 - 2 -75.9609028019 2.40D-03 1.42D-03 105.0 - 3 -75.9609039013 2.54D-06 1.25D-06 105.1 - 4 -75.9609039013 2.25D-08 1.10D-08 105.1 + 1 -75.9604977601 7.35D-02 3.37D-02 213.6 + 2 -75.9609028020 2.40D-03 1.42D-03 213.7 + 3 -75.9609039013 2.54D-06 1.25D-06 213.8 + 4 -75.9609039013 2.25D-08 1.10D-08 213.9 Final RHF results ------------------ - Total SCF energy = -75.960903901278 - One-electron energy = -121.488108875575 - Two-electron energy = 37.274678600368 - Nuclear repulsion energy = 8.252526373929 + Total SCF energy = -75.960903901287 + One-electron energy = -121.488108876478 + Two-electron energy = 37.274678600793 + Nuclear repulsion energy = 8.252526374397 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5503 - 2 -1.2697 - 3 -0.6870 - 4 -0.4903 - 5 -0.4720 - 6 0.1676 - 7 0.2850 - 8 0.9056 - 9 1.1242 - 10 1.1778 - 11 1.1831 - 12 1.3277 - 13 1.4572 - 14 2.0448 - 15 2.1151 + 1 -20.5503 + 2 -1.2697 + 3 -0.6870 + 4 -0.4903 + 5 -0.4720 + 6 0.1676 + 7 0.2850 + 8 0.9056 + 9 1.1242 + 10 1.1778 + 11 1.1831 + 12 1.3277 + 13 1.4572 + 14 2.0448 + 15 2.1151 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.269733D+00 - MO Center= -9.2D-09, 5.9D-15, 5.1D-03, r^2= 5.4D-01 + MO Center= -9.2D-09, -2.6D-15, 5.1D-03, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.480830 1 O s 2 0.480017 1 O s + 2 0.480017 1 O s 6 0.480830 1 O s 1 -0.213917 1 O s Vector 3 Occ=2.000000D+00 E=-6.869769D-01 - MO Center= 8.5D-09, 1.2D-14, -6.2D-02, r^2= 9.1D-01 + MO Center= 8.5D-09, 2.7D-15, -6.2D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.477016 1 O px 7 0.314711 1 O px 16 -0.227569 2 H s 18 0.227569 3 H s Vector 4 Occ=2.000000D+00 E=-4.903422D-01 - MO Center= 4.3D-09, 8.4D-15, 1.3D-01, r^2= 7.1D-01 + MO Center= 4.3D-09, -7.4D-14, 1.3D-01, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.583634 1 O pz 9 0.464528 1 O pz 6 0.236368 1 O s Vector 5 Occ=2.000000D+00 E=-4.719945D-01 - MO Center= -1.6D-09, -2.5D-14, 8.1D-02, r^2= 6.1D-01 + MO Center= -1.6D-09, 1.1D-13, 8.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635527 1 O py 8 0.516289 1 O py Vector 6 Occ=0.000000D+00 E= 1.675709D-01 - MO Center= 7.4D-08, -1.2D-14, -3.3D-01, r^2= 2.8D+00 + MO Center= 7.4D-08, 2.0D-14, -3.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.227908 1 O s 19 -0.928735 3 H s - 17 -0.928735 2 H s 9 -0.350352 1 O pz + 6 1.227908 1 O s 17 -0.928735 2 H s + 19 -0.928735 3 H s 9 -0.350352 1 O pz 5 -0.194823 1 O pz Vector 7 Occ=0.000000D+00 E= 2.850437D-01 - MO Center= -8.2D-08, 4.3D-16, -4.0D-01, r^2= 3.1D+00 + MO Center= -8.2D-08, -2.0D-16, -4.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.208370 2 H s 19 -1.208369 3 H s 7 0.871892 1 O px 3 0.341874 1 O px Vector 8 Occ=0.000000D+00 E= 9.056165D-01 - MO Center= 8.2D-08, 1.3D-14, -3.5D-01, r^2= 1.7D+00 + MO Center= 8.2D-08, -2.6D-14, -3.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.827148 3 H s 16 0.827148 2 H s - 19 -0.625102 3 H s 17 -0.625102 2 H s + 16 0.827148 2 H s 18 0.827148 3 H s + 17 -0.625102 2 H s 19 -0.625102 3 H s 10 0.209246 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.124202D+00 - MO Center= -3.6D-08, 7.4D-16, -1.4D-01, r^2= 1.6D+00 + MO Center= -3.6D-08, -5.0D-16, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.844627 2 H s 18 -0.844627 3 H s @@ -198490,23 +199370,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.493668 1 O px 12 0.348081 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.177776D+00 - MO Center= 4.6D-09, 2.6D-13, 5.2D-01, r^2= 1.0D+00 + MO Center= 4.6D-09, -1.1D-12, 5.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.406794 1 O s 9 0.855175 1 O pz 5 -0.849220 1 O pz 2 -0.692114 1 O s 15 -0.254779 1 O dzz 13 -0.242883 1 O dyy - 10 -0.240189 1 O dxx 19 -0.187450 3 H s - 17 -0.187450 2 H s + 10 -0.240189 1 O dxx 17 -0.187450 2 H s + 19 -0.187450 3 H s Vector 11 Occ=0.000000D+00 E= 1.183097D+00 - MO Center= -1.1D-09, -2.4D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= -1.1D-09, 1.1D-12, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033963 1 O py 4 -0.965470 1 O py Vector 12 Occ=0.000000D+00 E= 1.327661D+00 - MO Center= -1.2D-08, -2.8D-14, -3.7D-01, r^2= 1.5D+00 + MO Center= -1.2D-08, 8.0D-14, -3.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.358054 1 O s 2 -1.483379 1 O s @@ -198516,22 +199396,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.433125 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.457214D+00 - MO Center= -1.2D-08, -2.1D-16, 2.9D-01, r^2= 1.2D+00 + MO Center= -1.2D-08, -2.8D-15, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.747176 1 O px 3 -0.923250 1 O px 17 0.591511 2 H s 19 -0.591511 3 H s - 12 0.385295 1 O dxz 18 -0.301391 3 H s - 16 0.301391 2 H s + 12 0.385295 1 O dxz 16 0.301391 2 H s + 18 -0.301391 3 H s Vector 14 Occ=0.000000D+00 E= 2.044802D+00 - MO Center= -5.0D-10, -1.2D-14, 9.4D-02, r^2= 6.1D-01 + MO Center= -5.0D-10, -9.3D-16, 9.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.115077D+00 - MO Center= -8.3D-10, -3.6D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -8.3D-10, -2.3D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.947886 1 O dzz 13 -0.757017 1 O dyy @@ -198544,9 +199424,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.949038066683 0.000000000000 0.000000070084 - 0.000000000000 7.973937279232 0.000000000000 - 0.000000070084 0.000000000000 7.024899212550 + 0.949038066167 0.000000000000 0.000000070086 + 0.000000000000 7.973937278361 0.000000000000 + 0.000000070086 0.000000000000 7.024899212194 Mulliken analysis of the total density -------------------------------------- @@ -198562,15 +199442,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.626700 0.000000 0.313105 2 2 0 0 -1.597392 0.000000 6.970356 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.539416 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.175506 0.000000 0.858073 @@ -198587,19 +199467,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6267001973 A.U. + Dipole moment 0.6267001972 A.U. DMX 0.0000000125 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6267001973 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6267001972 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6267001973 A.U. + Total dipole 0.6267001972 A.U. - Dipole moment 1.5929250532 Debye(s) + Dipole moment 1.5929250529 Debye(s) DMX 0.0000000318 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.5929250532 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.5929250529 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5929250532 DEBYE(S) + Total dipole 1.5929250529 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -198617,8 +199497,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -198632,7 +199512,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 112.2s + Forming initial guess at 218.1s Loading old vectors from job with title : @@ -198640,7 +199520,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 112.2s + Starting SCF solution at 218.1s @@ -198655,98 +199535,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9475225352 7.63D-02 3.40D-02 105.1 - 2 -75.9479827599 2.77D-03 1.61D-03 105.1 - 3 -75.9479842285 3.49D-06 1.85D-06 105.2 - 4 -75.9479842285 5.59D-08 3.16D-08 105.2 + 1 -75.9475225353 7.63D-02 3.40D-02 213.9 + 2 -75.9479827599 2.77D-03 1.61D-03 214.0 + 3 -75.9479842285 3.49D-06 1.85D-06 214.1 + 4 -75.9479842285 5.59D-08 3.16D-08 214.2 Final RHF results ------------------ - Total SCF energy = -75.947984228483 - One-electron energy = -121.323706538151 - Two-electron energy = 37.229161772790 - Nuclear repulsion energy = 8.146560536879 + Total SCF energy = -75.947984228501 + One-electron energy = -121.323706539318 + Two-electron energy = 37.229161773324 + Nuclear repulsion energy = 8.146560537493 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5455 - 2 -1.2599 - 3 -0.6817 - 4 -0.4790 - 5 -0.4665 - 6 0.1573 - 7 0.2838 - 8 0.8831 - 9 1.1326 - 10 1.1837 - 11 1.1869 - 12 1.3153 - 13 1.4927 - 14 2.0480 - 15 2.1247 + 1 -20.5455 + 2 -1.2599 + 3 -0.6817 + 4 -0.4790 + 5 -0.4665 + 6 0.1573 + 7 0.2838 + 8 0.8831 + 9 1.1326 + 10 1.1837 + 11 1.1869 + 12 1.3153 + 13 1.4927 + 14 2.0480 + 15 2.1247 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.259921D+00 - MO Center= -9.5D-09, 7.0D-15, 1.2D-02, r^2= 5.4D-01 + MO Center= -9.5D-09, -5.2D-15, 1.2D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.484337 1 O s 2 0.479658 1 O s 1 -0.214195 1 O s Vector 3 Occ=2.000000D+00 E=-6.816896D-01 - MO Center= 8.9D-09, 1.2D-14, -5.1D-02, r^2= 9.4D-01 + MO Center= 8.9D-09, 2.7D-15, -5.1D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.472637 1 O px 7 0.316894 1 O px 16 -0.226873 2 H s 18 0.226873 3 H s Vector 4 Occ=2.000000D+00 E=-4.790248D-01 - MO Center= 3.9D-09, 1.5D-14, 1.3D-01, r^2= 7.0D-01 + MO Center= 3.9D-09, -9.4D-14, 1.3D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.589728 1 O pz 9 0.475115 1 O pz 6 0.218136 1 O s Vector 5 Occ=2.000000D+00 E=-4.665436D-01 - MO Center= -1.6D-09, -3.7D-14, 7.8D-02, r^2= 6.1D-01 + MO Center= -1.6D-09, 1.4D-13, 7.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634214 1 O py 8 0.517744 1 O py Vector 6 Occ=0.000000D+00 E= 1.573415D-01 - MO Center= 7.7D-08, -1.1D-14, -2.8D-01, r^2= 2.8D+00 + MO Center= 7.7D-08, 1.8D-14, -2.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.202228 1 O s 19 -0.907530 3 H s - 17 -0.907530 2 H s 9 -0.315398 1 O pz + 6 1.202228 1 O s 17 -0.907530 2 H s + 19 -0.907530 3 H s 9 -0.315398 1 O pz 5 -0.182675 1 O pz Vector 7 Occ=0.000000D+00 E= 2.837551D-01 - MO Center= -8.5D-08, 4.9D-16, -3.5D-01, r^2= 3.2D+00 + MO Center= -8.5D-08, -3.3D-16, -3.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.195765 2 H s 19 -1.195765 3 H s 7 0.879357 1 O px 3 0.342265 1 O px Vector 8 Occ=0.000000D+00 E= 8.831439D-01 - MO Center= 7.9D-08, 1.6D-14, -3.1D-01, r^2= 1.8D+00 + MO Center= 7.9D-08, -3.3D-14, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.819016 3 H s 16 0.819016 2 H s - 19 -0.647007 3 H s 17 -0.647007 2 H s + 16 0.819016 2 H s 18 0.819016 3 H s + 17 -0.647007 2 H s 19 -0.647007 3 H s 10 0.216091 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.132552D+00 - MO Center= -2.9D-08, 6.8D-16, -1.3D-01, r^2= 1.7D+00 + MO Center= -2.9D-08, -4.7D-16, -1.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.831990 2 H s 18 -0.831990 3 H s @@ -198754,23 +199634,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.554973 1 O px 12 0.310460 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.183660D+00 - MO Center= 4.5D-09, 4.2D-13, 4.9D-01, r^2= 1.0D+00 + MO Center= 4.5D-09, -1.8D-12, 4.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.311163 1 O s 9 0.881662 1 O pz 5 -0.866768 1 O pz 2 -0.644677 1 O s 15 -0.237503 1 O dzz 13 -0.226941 1 O dyy - 10 -0.221263 1 O dxx 19 -0.180486 3 H s - 17 -0.180486 2 H s + 10 -0.221263 1 O dxx 17 -0.180486 2 H s + 19 -0.180486 3 H s Vector 11 Occ=0.000000D+00 E= 1.186919D+00 - MO Center= -1.1D-09, -3.9D-13, 8.7D-02, r^2= 1.1D+00 + MO Center= -1.1D-09, 1.6D-12, 8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033277 1 O py 4 -0.966334 1 O py Vector 12 Occ=0.000000D+00 E= 1.315325D+00 - MO Center= -1.7D-08, -4.3D-14, -3.5D-01, r^2= 1.6D+00 + MO Center= -1.7D-08, 1.2D-13, -3.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.352682 1 O s 2 -1.496847 1 O s @@ -198780,22 +199660,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.446156 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.492738D+00 - MO Center= -7.5D-09, 9.4D-16, 3.0D-01, r^2= 1.2D+00 + MO Center= -7.5D-09, -3.8D-15, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.764749 1 O px 3 -0.888198 1 O px 17 0.541500 2 H s 19 -0.541500 3 H s - 12 0.450785 1 O dxz 18 -0.376559 3 H s - 16 0.376559 2 H s + 12 0.450785 1 O dxz 16 0.376559 2 H s + 18 -0.376559 3 H s Vector 14 Occ=0.000000D+00 E= 2.047991D+00 - MO Center= -5.8D-10, -1.3D-14, 8.9D-02, r^2= 6.1D-01 + MO Center= -5.8D-10, -9.9D-16, 8.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.124739D+00 - MO Center= -9.3D-10, -2.7D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -9.3D-10, -2.4D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.929236 1 O dzz 13 -0.787993 1 O dyy @@ -198807,9 +199687,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.745233206614 0.000000000000 0.000000072385 - 0.000000000000 8.202201471631 0.000000000000 - 0.000000072385 0.000000000000 7.456968265018 + 0.745233206169 0.000000000000 0.000000072386 + 0.000000000000 8.202201470423 0.000000000000 + 0.000000072386 0.000000000000 7.456968264254 Mulliken analysis of the total density -------------------------------------- @@ -198825,15 +199705,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.568832 0.000000 0.386129 2 2 0 0 -1.328667 0.000000 7.399071 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.562616 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.285142 0.000000 0.681014 @@ -198850,19 +199730,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5688322417 A.U. + Dipole moment 0.5688322416 A.U. DMX 0.0000000148 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5688322417 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5688322416 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5688322417 A.U. + Total dipole 0.5688322416 A.U. - Dipole moment 1.4458382697 Debye(s) + Dipole moment 1.4458382694 Debye(s) DMX 0.0000000376 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4458382697 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.4458382694 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4458382697 DEBYE(S) + Total dipole 1.4458382694 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -198880,8 +199760,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -198895,7 +199775,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 112.3s + Forming initial guess at 218.4s Loading old vectors from job with title : @@ -198903,7 +199783,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 112.3s + Starting SCF solution at 218.4s @@ -198918,124 +199798,124 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9331445648 7.89D-02 3.59D-02 105.3 - 2 -75.9336671734 3.37D-03 1.89D-03 105.3 - 3 -75.9336693005 6.21D-06 3.31D-06 105.3 - 4 -75.9336693005 3.46D-08 2.07D-08 105.4 + 1 -75.9331445648 7.89D-02 3.59D-02 214.2 + 2 -75.9336671734 3.37D-03 1.89D-03 214.3 + 3 -75.9336693005 6.21D-06 3.31D-06 214.4 + 4 -75.9336693005 3.46D-08 2.07D-08 214.5 Final RHF results ------------------ - Total SCF energy = -75.933669300476 - One-electron energy = -121.134629652619 - Two-electron energy = 37.174932762453 - Nuclear repulsion energy = 8.026027589690 + Total SCF energy = -75.933669300508 + One-electron energy = -121.134629654045 + Two-electron energy = 37.174932763091 + Nuclear repulsion energy = 8.026027590446 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5404 - 2 -1.2492 - 3 -0.6739 - 4 -0.4682 - 5 -0.4606 - 6 0.1457 - 7 0.2821 - 8 0.8649 - 9 1.1334 - 10 1.1894 - 11 1.1911 - 12 1.3038 - 13 1.5340 - 14 2.0526 - 15 2.1337 + 1 -20.5404 + 2 -1.2492 + 3 -0.6739 + 4 -0.4682 + 5 -0.4606 + 6 0.1457 + 7 0.2821 + 8 0.8649 + 9 1.1334 + 10 1.1894 + 11 1.1911 + 12 1.3038 + 13 1.5340 + 14 2.0526 + 15 2.1337 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.249232D+00 - MO Center= -9.7D-09, 8.6D-15, 1.9D-02, r^2= 5.4D-01 + MO Center= -9.7D-09, -1.0D-14, 1.9D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.488202 1 O s 2 0.479157 1 O s 1 -0.214467 1 O s Vector 3 Occ=2.000000D+00 E=-6.739050D-01 - MO Center= 9.3D-09, 1.2D-14, -3.9D-02, r^2= 9.6D-01 + MO Center= 9.3D-09, 2.7D-15, -3.9D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.467686 1 O px 7 0.319585 1 O px 16 -0.225839 2 H s 18 0.225839 3 H s Vector 4 Occ=2.000000D+00 E=-4.682258D-01 - MO Center= 3.3D-09, 2.9D-14, 1.2D-01, r^2= 7.0D-01 + MO Center= 3.3D-09, -1.4D-13, 1.2D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.595763 1 O pz 9 0.485302 1 O pz 6 0.197805 1 O s Vector 5 Occ=2.000000D+00 E=-4.605766D-01 - MO Center= -1.7D-09, -5.8D-14, 7.4D-02, r^2= 6.1D-01 + MO Center= -1.7D-09, 2.1D-13, 7.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.632860 1 O py 8 0.519237 1 O py Vector 6 Occ=0.000000D+00 E= 1.456577D-01 - MO Center= 7.9D-08, -1.0D-14, -2.4D-01, r^2= 2.9D+00 + MO Center= 7.9D-08, 1.7D-14, -2.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.171507 1 O s 19 -0.884105 3 H s - 17 -0.884105 2 H s 9 -0.279093 1 O pz - 5 -0.168734 1 O pz 18 -0.157102 3 H s - 16 -0.157102 2 H s + 6 1.171507 1 O s 17 -0.884105 2 H s + 19 -0.884105 3 H s 9 -0.279093 1 O pz + 5 -0.168734 1 O pz 16 -0.157102 2 H s + 18 -0.157102 3 H s Vector 7 Occ=0.000000D+00 E= 2.820980D-01 - MO Center= -8.8D-08, 5.9D-16, -3.0D-01, r^2= 3.3D+00 + MO Center= -8.8D-08, -6.0D-16, -3.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.180650 2 H s 19 -1.180650 3 H s 7 0.884743 1 O px 3 0.343622 1 O px Vector 8 Occ=0.000000D+00 E= 8.649114D-01 - MO Center= 7.9D-08, 2.1D-14, -2.7D-01, r^2= 1.9D+00 + MO Center= 7.9D-08, -4.7D-14, -2.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.812316 3 H s 16 0.812316 2 H s - 19 -0.672059 3 H s 17 -0.672059 2 H s + 16 0.812316 2 H s 18 0.812316 3 H s + 17 -0.672059 2 H s 19 -0.672059 3 H s 10 0.220577 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.133376D+00 - MO Center= -2.5D-08, 6.3D-16, -1.2D-01, r^2= 1.7D+00 + MO Center= -2.5D-08, -5.0D-16, -1.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.819392 2 H s 18 -0.819392 3 H s - 19 0.726361 3 H s 17 -0.726361 2 H s + 17 -0.726361 2 H s 19 0.726361 3 H s 3 0.599581 1 O px 12 0.265425 1 O dxz 7 -0.160664 1 O px Vector 10 Occ=0.000000D+00 E= 1.189436D+00 - MO Center= 3.6D-09, 8.5D-13, 4.6D-01, r^2= 1.1D+00 + MO Center= 3.6D-09, -3.4D-12, 4.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.209102 1 O s 9 0.906691 1 O pz 5 -0.883795 1 O pz 2 -0.594098 1 O s 15 -0.218930 1 O dzz 13 -0.209606 1 O dyy - 10 -0.202119 1 O dxx 19 -0.171355 3 H s - 17 -0.171355 2 H s + 10 -0.202119 1 O dxx 17 -0.171355 2 H s + 19 -0.171355 3 H s Vector 11 Occ=0.000000D+00 E= 1.191145D+00 - MO Center= -1.2D-09, -7.9D-13, 8.2D-02, r^2= 1.1D+00 + MO Center= -1.2D-09, 3.2D-12, 8.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.032565 1 O py 4 -0.967223 1 O py Vector 12 Occ=0.000000D+00 E= 1.303758D+00 - MO Center= -2.1D-08, -6.9D-14, -3.2D-01, r^2= 1.6D+00 + MO Center= -2.1D-08, 1.9D-13, -3.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.342235 1 O s 2 -1.507850 1 O s @@ -199045,22 +199925,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.414247 1 O pz Vector 13 Occ=0.000000D+00 E= 1.533984D+00 - MO Center= -3.9D-09, 1.1D-15, 3.1D-01, r^2= 1.2D+00 + MO Center= -3.9D-09, -5.5D-15, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.774293 1 O px 3 -0.859006 1 O px 12 0.501090 1 O dxz 17 0.494468 2 H s - 19 -0.494468 3 H s 18 -0.443824 3 H s - 16 0.443824 2 H s + 19 -0.494468 3 H s 16 0.443824 2 H s + 18 -0.443824 3 H s Vector 14 Occ=0.000000D+00 E= 2.052629D+00 - MO Center= -6.5D-10, -1.3D-14, 8.4D-02, r^2= 6.1D-01 + MO Center= -6.5D-10, -1.9D-16, 8.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.133699D+00 - MO Center= -1.0D-09, -1.6D-15, 9.8D-02, r^2= 6.1D-01 + MO Center= -1.0D-09, -2.8D-14, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.912841 1 O dzz 13 -0.811574 1 O dyy @@ -199072,9 +199952,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.566033481990 0.000000000000 0.000000074549 - 0.000000000000 8.467964525263 0.000000000000 - 0.000000074549 0.000000000000 7.901931043273 + 0.566033481614 0.000000000000 0.000000074551 + 0.000000000000 8.467964523691 0.000000000000 + 0.000000074551 0.000000000000 7.901931042077 Mulliken analysis of the total density -------------------------------------- @@ -199090,15 +199970,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.507200 0.000000 0.459153 2 2 0 0 -1.047877 0.000000 7.840579 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.589160 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.387204 0.000000 0.527014 @@ -199115,19 +199995,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5072001839 A.U. + Dipole moment 0.5072001838 A.U. DMX 0.0000000173 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5072001839 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5072001838 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5072001839 A.U. + Total dipole 0.5072001838 A.U. - Dipole moment 1.2891840203 Debye(s) + Dipole moment 1.2891840200 Debye(s) DMX 0.0000000440 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.2891840203 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.2891840200 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.2891840203 DEBYE(S) + Total dipole 1.2891840200 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -199145,8 +200025,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -199160,7 +200040,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 112.5s + Forming initial guess at 218.7s Loading old vectors from job with title : @@ -199168,7 +200048,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 112.5s + Starting SCF solution at 218.7s @@ -199183,88 +200063,88 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8256497833 9.53D-01 5.24D-01 105.4 - 2 -75.8991968254 4.11D-01 1.66D-01 105.4 - 3 -75.9127655725 1.90D-01 8.53D-02 105.4 - 4 -75.9164334984 1.09D-02 5.43D-03 105.5 - 5 -75.9164485523 7.77D-05 3.62D-05 105.5 - 6 -75.9164485530 2.55D-08 1.01D-08 105.6 + 1 -75.8256497833 9.53D-01 5.24D-01 214.5 + 2 -75.8991968253 4.11D-01 1.66D-01 214.5 + 3 -75.9127655725 1.90D-01 8.53D-02 214.6 + 4 -75.9164334983 1.09D-02 5.43D-03 214.6 + 5 -75.9164485522 7.77D-05 3.62D-05 214.7 + 6 -75.9164485530 2.55D-08 1.01D-08 214.8 Final RHF results ------------------ - Total SCF energy = -75.916448553019 - One-electron energy = -120.125669339189 - Two-electron energy = 36.491340206532 - Nuclear repulsion energy = 7.717880579638 + Total SCF energy = -75.916448552996 + One-electron energy = -120.125669337826 + Two-electron energy = 36.491340205937 + Nuclear repulsion energy = 7.717880578893 - Time for solution = 0.2s + Time for solution = 0.4s Final eigenvalues ----------------- 1 - 1 -20.6147 - 2 -1.2892 - 3 -0.6077 - 4 -0.5547 - 5 -0.5051 - 6 0.1480 - 7 0.2225 - 8 0.9197 - 9 0.9684 - 10 1.0939 - 11 1.1557 - 12 1.3016 - 13 1.4910 - 14 2.0610 - 15 2.0675 + 1 -20.6147 + 2 -1.2892 + 3 -0.6077 + 4 -0.5547 + 5 -0.5051 + 6 0.1480 + 7 0.2225 + 8 0.9197 + 9 0.9684 + 10 1.0939 + 11 1.1557 + 12 1.3016 + 13 1.4910 + 14 2.0610 + 15 2.0675 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.289194D+00 - MO Center= -2.4D-09, 1.5D-15, -2.3D-02, r^2= 5.3D-01 + MO Center= -2.4D-09, -2.2D-15, -2.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.493158 1 O s 2 0.481761 1 O s 1 -0.213460 1 O s Vector 3 Occ=2.000000D+00 E=-6.077476D-01 - MO Center= -5.5D-09, 2.0D-15, -5.4D-02, r^2= 9.7D-01 + MO Center= -5.5D-09, -4.7D-14, -5.4D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.457043 1 O pz 6 0.339322 1 O s - 9 0.322130 1 O pz 16 -0.195833 2 H s - 18 -0.195833 3 H s 2 0.195703 1 O s + 9 0.322130 1 O pz 2 0.195703 1 O s + 16 -0.195833 2 H s 18 -0.195833 3 H s 17 -0.151156 2 H s 19 -0.151156 3 H s Vector 4 Occ=2.000000D+00 E=-5.547403D-01 - MO Center= 1.2D-08, 1.4D-14, -1.0D-01, r^2= 8.9D-01 + MO Center= 1.2D-08, 3.0D-15, -1.0D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.531946 1 O px 7 0.374633 1 O px - 19 0.204614 3 H s 17 -0.204614 2 H s - 18 0.177954 3 H s 16 -0.177954 2 H s + 17 -0.204614 2 H s 19 0.204614 3 H s + 16 -0.177954 2 H s 18 0.177954 3 H s Vector 5 Occ=2.000000D+00 E=-5.051464D-01 - MO Center= -7.7D-10, -1.6D-14, 1.4D-01, r^2= 5.9D-01 + MO Center= -7.7D-10, 1.0D-13, 1.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.652429 1 O py 8 0.497749 1 O py Vector 6 Occ=0.000000D+00 E= 1.479879D-01 - MO Center= 3.4D-08, -1.6D-14, -8.1D-01, r^2= 2.0D+00 + MO Center= 3.4D-08, 3.5D-14, -8.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.876424 1 O s 19 -0.775486 3 H s - 17 -0.775486 2 H s 9 -0.636594 1 O pz + 6 0.876424 1 O s 17 -0.775486 2 H s + 19 -0.775486 3 H s 9 -0.636594 1 O pz 5 -0.359139 1 O pz Vector 7 Occ=0.000000D+00 E= 2.225046D-01 - MO Center= -3.6D-08, 5.5D-16, -7.6D-01, r^2= 2.2D+00 + MO Center= -3.6D-08, -5.5D-16, -7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.193472 2 H s 19 -1.193472 3 H s @@ -199272,15 +200152,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.153912 2 H s 18 -0.153912 3 H s Vector 8 Occ=0.000000D+00 E= 9.196651D-01 - MO Center= 8.6D-08, 8.1D-17, -7.0D-01, r^2= 1.8D+00 + MO Center= 8.6D-08, -1.2D-16, -7.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.092899 3 H s 17 -1.092899 2 H s - 18 -0.847230 3 H s 16 0.847230 2 H s + 17 -1.092899 2 H s 19 1.092899 3 H s + 16 0.847230 2 H s 18 -0.847230 3 H s 12 0.314333 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.684433D-01 - MO Center= -6.9D-08, 3.5D-15, -7.5D-01, r^2= 1.4D+00 + MO Center= -6.9D-08, -3.1D-14, -7.5D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.023294 1 O s 16 0.758778 2 H s @@ -199290,7 +200170,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.164531 1 O pz Vector 10 Occ=0.000000D+00 E= 1.093928D+00 - MO Center= 6.9D-10, 8.2D-14, 6.0D-01, r^2= 1.2D+00 + MO Center= 6.9D-10, -4.7D-13, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.252891 1 O s 2 -1.151166 1 O s @@ -199300,36 +200180,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.186775 3 H s Vector 11 Occ=0.000000D+00 E= 1.155686D+00 - MO Center= -6.6D-10, -7.9D-14, 1.5D-01, r^2= 1.1D+00 + MO Center= -6.6D-10, 4.0D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042566 1 O py 4 -0.954139 1 O py Vector 12 Occ=0.000000D+00 E= 1.301558D+00 - MO Center= -5.0D-09, -8.7D-16, 1.8D-01, r^2= 1.3D+00 + MO Center= -5.0D-09, -7.1D-16, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.311015 1 O px 3 -0.985088 1 O px 17 0.640640 2 H s 19 -0.640640 3 H s Vector 13 Occ=0.000000D+00 E= 1.490969D+00 - MO Center= 1.3D-09, 3.6D-15, -3.1D-02, r^2= 1.2D+00 + MO Center= 1.3D-09, 9.9D-15, -3.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.087701 1 O s 9 -1.362858 1 O pz 2 -0.884923 1 O s 5 0.700406 1 O pz - 15 -0.583792 1 O dzz 18 -0.465069 3 H s - 16 -0.465069 2 H s 17 -0.313828 2 H s + 15 -0.583792 1 O dzz 16 -0.465069 2 H s + 18 -0.465069 3 H s 17 -0.313828 2 H s 19 -0.313828 3 H s 10 -0.261166 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.060983D+00 - MO Center= -3.6D-10, 2.0D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -3.6D-10, -6.1D-15, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730922 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.067453D+00 - MO Center= -4.8D-10, 2.4D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -4.8D-10, 9.4D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.015062 1 O dxx 13 -0.509868 1 O dyy @@ -199338,13 +200218,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 6.100366293306 0.000000000000 0.000000054116 - 0.000000000000 8.925967659874 0.000000000000 - 0.000000054116 0.000000000000 2.825601366568 + 6.100366293753 0.000000000000 0.000000054121 + 0.000000000000 8.925967661554 0.000000000000 + 0.000000054121 0.000000000000 2.825601367801 Mulliken analysis of the total density -------------------------------------- @@ -199360,15 +200240,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.129482 0.000000 -0.671618 2 2 0 0 -4.498893 0.000000 2.803663 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.665386 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.308558 0.000000 5.497739 @@ -199383,18 +200263,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1294816571 A.U. DMX -0.0000000001 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1294816571 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1294816571 A.U. Dipole moment 2.8708777122 Debye(s) DMX -0.0000000003 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.8708777122 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.8708777122 DEBYE(S) @@ -199415,8 +200295,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -199430,7 +200310,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 112.7s + Forming initial guess at 219.1s Loading old vectors from job with title : @@ -199438,7 +200318,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 112.7s + Starting SCF solution at 219.1s @@ -199453,100 +200333,100 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9313386053 9.38D-02 5.38D-02 105.6 - 2 -75.9324449288 3.17D-03 1.44D-03 105.6 - 3 -75.9324461476 4.85D-06 2.58D-06 105.7 - 4 -75.9324461476 9.56D-08 4.27D-08 105.7 + 1 -75.9313386053 9.38D-02 5.38D-02 214.9 + 2 -75.9324449288 3.17D-03 1.44D-03 215.0 + 3 -75.9324461476 4.85D-06 2.58D-06 215.1 + 4 -75.9324461476 9.56D-08 4.27D-08 215.1 Final RHF results ------------------ - Total SCF energy = -75.932446147613 - One-electron energy = -120.361069586589 - Two-electron energy = 36.603865604264 - Nuclear repulsion energy = 7.824757834712 + Total SCF energy = -75.932446147588 + One-electron energy = -120.361069585327 + Two-electron energy = 36.603865603711 + Nuclear repulsion energy = 7.824757834029 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6105 - 2 -1.2921 - 3 -0.6023 - 4 -0.5678 - 5 -0.5040 - 6 0.1560 - 7 0.2305 - 8 0.9135 - 9 0.9992 - 10 1.1008 - 11 1.1569 - 12 1.3090 - 13 1.5056 - 14 2.0553 - 15 2.0621 + 1 -20.6105 + 2 -1.2921 + 3 -0.6023 + 4 -0.5678 + 5 -0.5040 + 6 0.1560 + 7 0.2305 + 8 0.9135 + 9 0.9992 + 10 1.1008 + 11 1.1569 + 12 1.3090 + 13 1.5056 + 14 2.0553 + 15 2.0621 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.292078D+00 - MO Center= -2.9D-09, 2.0D-15, -2.7D-02, r^2= 5.3D-01 + MO Center= -2.9D-09, -2.8D-15, -2.7D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.491261 1 O s 2 0.480804 1 O s 1 -0.213221 1 O s Vector 3 Occ=2.000000D+00 E=-6.023079D-01 - MO Center= -1.1D-08, 2.1D-15, -1.2D-02, r^2= 9.3D-01 + MO Center= -1.1D-08, -4.9D-14, -1.2D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.473966 1 O pz 9 0.336014 1 O pz - 6 0.334593 1 O s 2 0.192196 1 O s + 5 0.473966 1 O pz 6 0.334593 1 O s + 9 0.336014 1 O pz 2 0.192196 1 O s 16 -0.185866 2 H s 18 -0.185866 3 H s Vector 4 Occ=2.000000D+00 E=-5.677691D-01 - MO Center= 1.9D-08, 1.4D-14, -1.2D-01, r^2= 8.9D-01 + MO Center= 1.9D-08, 3.0D-15, -1.2D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.522128 1 O px 7 0.364379 1 O px - 19 0.196729 3 H s 17 -0.196729 2 H s - 18 0.187503 3 H s 16 -0.187503 2 H s + 17 -0.196729 2 H s 19 0.196729 3 H s + 16 -0.187503 2 H s 18 0.187503 3 H s Vector 5 Occ=2.000000D+00 E=-5.040112D-01 - MO Center= -8.6D-10, -1.7D-14, 1.4D-01, r^2= 5.9D-01 + MO Center= -8.6D-10, 1.0D-13, 1.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651100 1 O py 8 0.499178 1 O py Vector 6 Occ=0.000000D+00 E= 1.560456D-01 - MO Center= 3.9D-08, -1.7D-14, -8.2D-01, r^2= 2.0D+00 + MO Center= 3.9D-08, 3.7D-14, -8.2D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.931267 1 O s 19 -0.808562 3 H s - 17 -0.808562 2 H s 9 -0.624507 1 O pz + 6 0.931267 1 O s 17 -0.808562 2 H s + 19 -0.808562 3 H s 9 -0.624507 1 O pz 5 -0.341677 1 O pz Vector 7 Occ=0.000000D+00 E= 2.304963D-01 - MO Center= -4.2D-08, 6.0D-16, -7.3D-01, r^2= 2.2D+00 + MO Center= -4.2D-08, -6.4D-16, -7.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.180132 2 H s 19 -1.180132 3 H s 7 0.631907 1 O px 3 0.361773 1 O px Vector 8 Occ=0.000000D+00 E= 9.134727D-01 - MO Center= 6.4D-08, 1.1D-16, -6.3D-01, r^2= 1.8D+00 + MO Center= 6.4D-08, -1.9D-16, -6.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.038615 3 H s 17 -1.038615 2 H s - 18 -0.838990 3 H s 16 0.838990 2 H s + 17 -1.038615 2 H s 19 1.038615 3 H s + 16 0.838990 2 H s 18 -0.838990 3 H s 12 0.315683 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.991670D-01 - MO Center= -4.4D-08, 3.4D-15, -7.2D-01, r^2= 1.4D+00 + MO Center= -4.4D-08, -2.9D-14, -7.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.135681 1 O s 16 0.754394 2 H s @@ -199556,7 +200436,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.168225 1 O pz Vector 10 Occ=0.000000D+00 E= 1.100826D+00 - MO Center= 1.7D-10, 9.5D-14, 6.1D-01, r^2= 1.1D+00 + MO Center= 1.7D-10, -5.1D-13, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.176996 1 O s 2 -1.107633 1 O s @@ -199566,37 +200446,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.172617 3 H s Vector 11 Occ=0.000000D+00 E= 1.156909D+00 - MO Center= -7.2D-10, -9.0D-14, 1.5D-01, r^2= 1.1D+00 + MO Center= -7.2D-10, 4.4D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041881 1 O py 4 -0.955047 1 O py Vector 12 Occ=0.000000D+00 E= 1.308958D+00 - MO Center= -6.4D-09, -7.5D-16, 1.7D-01, r^2= 1.3D+00 + MO Center= -6.4D-09, -9.8D-16, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.331563 1 O px 3 -0.989579 1 O px 17 0.649368 2 H s 19 -0.649368 3 H s Vector 13 Occ=0.000000D+00 E= 1.505633D+00 - MO Center= 1.6D-09, 2.8D-15, -6.5D-02, r^2= 1.2D+00 + MO Center= 1.6D-09, 1.1D-14, -6.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.220663 1 O s 9 -1.362824 1 O pz 2 -0.929538 1 O s 5 0.666819 1 O pz - 15 -0.586322 1 O dzz 18 -0.490287 3 H s - 16 -0.490287 2 H s 17 -0.339958 2 H s + 15 -0.586322 1 O dzz 16 -0.490287 2 H s + 18 -0.490287 3 H s 17 -0.339958 2 H s 19 -0.339958 3 H s 10 -0.310663 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.055320D+00 - MO Center= -5.1D-10, -2.9D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -5.1D-10, 2.2D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.013433 1 O dxx 15 -0.547611 1 O dzz 13 -0.417101 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.062107D+00 - MO Center= -2.4D-10, 2.6D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -2.4D-10, -2.0D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730900 1 O dyz @@ -199604,13 +200484,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.564763141198 0.000000000000 0.000000057956 - 0.000000000000 8.666746656253 0.000000000000 - 0.000000057956 0.000000000000 3.101983515055 + 5.564763141659 0.000000000000 0.000000057960 + 0.000000000000 8.666746657751 0.000000000000 + 0.000000057960 0.000000000000 3.101983516091 Mulliken analysis of the total density -------------------------------------- @@ -199628,13 +200508,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.111822 0.000000 -0.598594 2 2 0 0 -4.302296 0.000000 3.077899 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.642878 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.460521 0.000000 5.009730 @@ -199649,21 +200529,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1118221501 A.U. - DMX 0.0000000000 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMX -0.0000000000 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1118221501 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1118221501 A.U. - Dipole moment 2.8259913834 Debye(s) + Dipole moment 2.8259913833 Debye(s) DMX -0.0000000001 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8259913834 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8259913833 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8259913834 DEBYE(S) + Total dipole 2.8259913833 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -199681,8 +200561,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -199696,7 +200576,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 112.8s + Forming initial guess at 219.3s Loading old vectors from job with title : @@ -199704,7 +200584,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 112.8s + Starting SCF solution at 219.3s @@ -199719,55 +200599,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9461447551 8.70D-02 4.91D-02 105.7 - 2 -75.9470260988 2.47D-03 1.07D-03 105.8 - 3 -75.9470267960 3.22D-06 1.64D-06 105.8 - 4 -75.9470267960 5.57D-08 2.55D-08 105.8 + 1 -75.9461447550 8.70D-02 4.91D-02 215.2 + 2 -75.9470260988 2.47D-03 1.07D-03 215.2 + 3 -75.9470267960 3.22D-06 1.64D-06 215.4 + 4 -75.9470267960 5.57D-08 2.55D-08 215.4 Final RHF results ------------------ - Total SCF energy = -75.947026796022 - One-electron energy = -120.578642897708 - Two-electron energy = 36.708430744202 - Nuclear repulsion energy = 7.923185357484 + Total SCF energy = -75.947026795996 + One-electron energy = -120.578642896581 + Two-electron energy = 36.708430743706 + Nuclear repulsion energy = 7.923185356878 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6061 - 2 -1.2943 - 3 -0.5962 - 4 -0.5816 - 5 -0.5027 - 6 0.1635 - 7 0.2385 - 8 0.9122 - 9 1.0241 - 10 1.1076 - 11 1.1583 - 12 1.3163 - 13 1.5154 - 14 2.0427 - 15 2.0639 + 1 -20.6061 + 2 -1.2943 + 3 -0.5962 + 4 -0.5816 + 5 -0.5027 + 6 0.1635 + 7 0.2385 + 8 0.9122 + 9 1.0241 + 10 1.1076 + 11 1.1583 + 12 1.3163 + 13 1.5154 + 14 2.0427 + 15 2.0639 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.294259D+00 - MO Center= -3.6D-09, 2.5D-15, -2.9D-02, r^2= 5.2D-01 + MO Center= -3.6D-09, -3.4D-15, -2.9D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.489220 1 O s 2 0.480260 1 O s 1 -0.213063 1 O s Vector 3 Occ=2.000000D+00 E=-5.962147D-01 - MO Center= -3.4D-08, 2.3D-15, 2.3D-02, r^2= 9.0D-01 + MO Center= -3.4D-08, -5.1D-14, 2.3D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.488541 1 O pz 9 0.348476 1 O pz @@ -199775,44 +200655,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.177319 2 H s 18 -0.177319 3 H s Vector 4 Occ=2.000000D+00 E=-5.816061D-01 - MO Center= 4.2D-08, 1.3D-14, -1.3D-01, r^2= 8.9D-01 + MO Center= 4.2D-08, 2.9D-15, -1.3D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.514072 1 O px 7 0.355268 1 O px - 18 0.195446 3 H s 16 -0.195446 2 H s - 19 0.187444 3 H s 17 -0.187444 2 H s + 16 -0.195446 2 H s 18 0.195446 3 H s + 17 -0.187444 2 H s 19 0.187444 3 H s Vector 5 Occ=2.000000D+00 E=-5.027205D-01 - MO Center= -9.5D-10, -1.8D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= -9.5D-10, 1.1D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649808 1 O py 8 0.500574 1 O py Vector 6 Occ=0.000000D+00 E= 1.634644D-01 - MO Center= 4.3D-08, -1.8D-14, -8.1D-01, r^2= 2.1D+00 + MO Center= 4.3D-08, 3.8D-14, -8.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.982759 1 O s 19 -0.838690 3 H s - 17 -0.838690 2 H s 9 -0.611849 1 O pz + 6 0.982759 1 O s 17 -0.838690 2 H s + 19 -0.838690 3 H s 9 -0.611849 1 O pz 5 -0.325587 1 O pz Vector 7 Occ=0.000000D+00 E= 2.385278D-01 - MO Center= -4.7D-08, 6.5D-16, -7.0D-01, r^2= 2.3D+00 + MO Center= -4.7D-08, -6.6D-16, -7.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.172851 2 H s 19 -1.172851 3 H s 7 0.659938 1 O px 3 0.365836 1 O px Vector 8 Occ=0.000000D+00 E= 9.122318D-01 - MO Center= 6.0D-08, 2.1D-16, -5.7D-01, r^2= 1.8D+00 + MO Center= 6.0D-08, -2.8D-16, -5.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.983970 3 H s 17 -0.983970 2 H s - 18 -0.833548 3 H s 16 0.833548 2 H s + 17 -0.983970 2 H s 19 0.983970 3 H s + 16 0.833548 2 H s 18 -0.833548 3 H s 12 0.317580 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.024085D+00 - MO Center= -3.7D-08, 3.4D-15, -6.9D-01, r^2= 1.4D+00 + MO Center= -3.7D-08, -2.6D-14, -6.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.236844 1 O s 16 0.752964 2 H s @@ -199822,47 +200702,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.160327 1 O pz Vector 10 Occ=0.000000D+00 E= 1.107601D+00 - MO Center= -5.4D-10, 1.1D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= -5.4D-10, -5.5D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.092336 1 O s 2 -1.060110 1 O s 5 -0.642487 1 O pz 9 0.492748 1 O pz 15 -0.408414 1 O dzz 10 -0.376372 1 O dxx - 13 -0.356639 1 O dyy 19 -0.156031 3 H s - 17 -0.156031 2 H s + 13 -0.356639 1 O dyy 17 -0.156031 2 H s + 19 -0.156031 3 H s Vector 11 Occ=0.000000D+00 E= 1.158255D+00 - MO Center= -7.7D-10, -1.0D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -7.7D-10, 4.8D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041220 1 O py 4 -0.955927 1 O py Vector 12 Occ=0.000000D+00 E= 1.316297D+00 - MO Center= -8.2D-09, -6.8D-16, 1.7D-01, r^2= 1.3D+00 + MO Center= -8.2D-09, -1.1D-15, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.353695 1 O px 3 -0.993883 1 O px 17 0.657993 2 H s 19 -0.657993 3 H s Vector 13 Occ=0.000000D+00 E= 1.515383D+00 - MO Center= 1.8D-09, 2.2D-15, -1.1D-01, r^2= 1.2D+00 + MO Center= 1.8D-09, 1.4D-14, -1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.355875 1 O s 9 -1.357790 1 O pz 2 -0.976077 1 O s 5 0.638440 1 O pz - 15 -0.572516 1 O dzz 18 -0.509214 3 H s - 16 -0.509214 2 H s 10 -0.371336 1 O dxx + 15 -0.572516 1 O dzz 16 -0.509214 2 H s + 18 -0.509214 3 H s 10 -0.371336 1 O dxx 17 -0.369231 2 H s 19 -0.369230 3 H s Vector 14 Occ=0.000000D+00 E= 2.042723D+00 - MO Center= -5.4D-10, -1.7D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -5.4D-10, 1.5D-14, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.995361 1 O dxx 15 -0.645640 1 O dzz 13 -0.305938 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.063936D+00 - MO Center= 1.3D-11, 2.4D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.3D-11, -1.6D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730897 1 O dyz @@ -199870,13 +200750,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.053765124534 0.000000000000 0.000000061659 - 0.000000000000 8.445024513864 0.000000000000 - 0.000000061659 0.000000000000 3.391259389330 + 5.053765125007 0.000000000000 0.000000061664 + 0.000000000000 8.445024515152 0.000000000000 + 0.000000061664 0.000000000000 3.391259390145 Mulliken analysis of the total density -------------------------------------- @@ -199892,15 +200772,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.087948 0.000000 -0.525570 2 2 0 0 -4.094569 0.000000 3.364929 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.620259 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.616820 0.000000 4.544781 @@ -199915,18 +200795,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0879479795 A.U. DMX 0.0000000002 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0879479795 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0879479795 A.U. Dipole moment 2.7653088359 Debye(s) DMX 0.0000000006 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.7653088359 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.7653088359 DEBYE(S) @@ -199947,8 +200827,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -199962,7 +200842,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 113.0s + Forming initial guess at 219.6s Loading old vectors from job with title : @@ -199970,7 +200850,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 113.0s + Starting SCF solution at 219.6s @@ -199985,55 +200865,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9589883648 8.06D-02 4.45D-02 105.9 - 2 -75.9596928589 1.87D-03 7.22D-04 105.9 - 3 -75.9596932712 1.15D-06 5.26D-07 106.0 - 4 -75.9596932712 2.75D-08 1.10D-08 106.0 + 1 -75.9589883648 8.06D-02 4.45D-02 215.5 + 2 -75.9596928589 1.87D-03 7.22D-04 215.5 + 3 -75.9596932712 1.15D-06 5.26D-07 215.6 + 4 -75.9596932712 2.75D-08 1.10D-08 215.7 Final RHF results ------------------ - Total SCF energy = -75.959693271164 - One-electron energy = -120.774428355686 - Two-electron energy = 36.803654813682 - Nuclear repulsion energy = 8.011080270839 + Total SCF energy = -75.959693271159 + One-electron energy = -120.774428355042 + Two-electron energy = 36.803654813414 + Nuclear repulsion energy = 8.011080270470 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6015 - 2 -1.2957 - 3 -0.5958 - 4 -0.5893 - 5 -0.5012 - 6 0.1700 - 7 0.2462 - 8 0.9157 - 9 1.0425 - 10 1.1142 - 11 1.1597 - 12 1.3236 - 13 1.5172 - 14 2.0318 - 15 2.0665 + 1 -20.6015 + 2 -1.2957 + 3 -0.5958 + 4 -0.5893 + 5 -0.5012 + 6 0.1700 + 7 0.2462 + 8 0.9157 + 9 1.0425 + 10 1.1142 + 11 1.1597 + 12 1.3236 + 13 1.5172 + 14 2.0318 + 15 2.0665 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.295680D+00 - MO Center= -4.2D-09, -5.7D-15, -3.0D-02, r^2= 5.2D-01 + MO Center= -4.2D-09, -2.1D-16, -3.0D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.487126 1 O s 2 0.480057 1 O s 1 -0.212980 1 O s Vector 3 Occ=2.000000D+00 E=-5.957587D-01 - MO Center= -8.4D-08, 1.3D-14, -1.3D-01, r^2= 8.9D-01 + MO Center= -8.4D-08, 2.9D-15, -1.3D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507507 1 O px 7 0.347266 1 O px @@ -200041,44 +200921,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.177591 2 H s 19 0.177591 3 H s Vector 4 Occ=2.000000D+00 E=-5.893495D-01 - MO Center= 9.3D-08, 2.2D-14, 5.0D-02, r^2= 8.7D-01 + MO Center= 9.3D-08, -6.4D-15, 5.0D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.501184 1 O pz 9 0.359847 1 O pz 6 0.324667 1 O s 2 0.183495 1 O s - 18 -0.169996 3 H s 16 -0.169996 2 H s + 16 -0.169996 2 H s 18 -0.169996 3 H s Vector 5 Occ=2.000000D+00 E=-5.012446D-01 - MO Center= -1.0D-09, -4.3D-15, 1.3D-01, r^2= 5.9D-01 + MO Center= -1.0D-09, 5.4D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648555 1 O py 8 0.501933 1 O py Vector 6 Occ=0.000000D+00 E= 1.699671D-01 - MO Center= 4.8D-08, -2.0D-14, -8.0D-01, r^2= 2.2D+00 + MO Center= 4.8D-08, 3.5D-15, -8.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.030199 1 O s 19 -0.865628 3 H s - 17 -0.865628 2 H s 9 -0.598148 1 O pz + 6 1.030199 1 O s 17 -0.865628 2 H s + 19 -0.865628 3 H s 9 -0.598148 1 O pz 5 -0.310891 1 O pz Vector 7 Occ=0.000000D+00 E= 2.462103D-01 - MO Center= -5.2D-08, 9.2D-17, -6.8D-01, r^2= 2.3D+00 + MO Center= -5.2D-08, -3.0D-16, -6.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.169938 2 H s 19 -1.169938 3 H s 7 0.686010 1 O px 3 0.367862 1 O px Vector 8 Occ=0.000000D+00 E= 9.156604D-01 - MO Center= 6.3D-08, -1.9D-16, -5.0D-01, r^2= 1.8D+00 + MO Center= 6.3D-08, -2.4D-16, -5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.929885 3 H s 17 -0.929885 2 H s - 18 -0.830612 3 H s 16 0.830612 2 H s + 17 -0.929885 2 H s 19 0.929885 3 H s + 16 0.830612 2 H s 18 -0.830612 3 H s 12 0.320469 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.042521D+00 - MO Center= -3.5D-08, 3.7D-15, -6.6D-01, r^2= 1.4D+00 + MO Center= -3.5D-08, -1.5D-15, -6.6D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.303716 1 O s 16 0.756682 2 H s @@ -200087,7 +200967,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.423104 1 O pz 13 -0.306214 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.114226D+00 - MO Center= -1.4D-09, -2.3D-14, 6.3D-01, r^2= 1.1D+00 + MO Center= -1.4D-09, -2.9D-13, 6.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.009614 1 O s 2 -1.013805 1 O s @@ -200096,37 +200976,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.339124 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.159726D+00 - MO Center= -8.3D-10, 1.9D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= -8.3D-10, 2.4D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040586 1 O py 4 -0.956777 1 O py Vector 12 Occ=0.000000D+00 E= 1.323634D+00 - MO Center= -1.0D-08, -9.7D-16, 1.6D-01, r^2= 1.3D+00 + MO Center= -1.0D-08, -4.3D-16, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.377499 1 O px 3 -0.997915 1 O px 17 0.665840 2 H s 19 -0.665840 3 H s Vector 13 Occ=0.000000D+00 E= 1.517173D+00 - MO Center= 1.8D-09, 1.3D-14, -1.7D-01, r^2= 1.2D+00 + MO Center= 1.8D-09, 1.9D-14, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.492986 1 O s 9 -1.346225 1 O pz 2 -1.025546 1 O s 5 0.617190 1 O pz - 15 -0.541092 1 O dzz 18 -0.517515 3 H s - 16 -0.517515 2 H s 10 -0.439698 1 O dxx + 15 -0.541092 1 O dzz 16 -0.517515 2 H s + 18 -0.517515 3 H s 10 -0.439698 1 O dxx 17 -0.402701 2 H s 19 -0.402701 3 H s Vector 14 Occ=0.000000D+00 E= 2.031781D+00 - MO Center= -5.9D-10, -1.8D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -5.9D-10, 6.5D-16, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.955157 1 O dxx 15 -0.745658 1 O dzz 13 -0.179988 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.066501D+00 - MO Center= 7.1D-10, 9.3D-16, 1.7D-01, r^2= 6.1D-01 + MO Center= 7.1D-10, -1.6D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730913 1 O dyz @@ -200134,13 +201014,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.567372243316 0.000000000000 0.000000065226 - 0.000000000000 8.260801232708 0.000000000000 - 0.000000065226 0.000000000000 3.693428989392 + 4.567372242986 0.000000000000 0.000000065230 + 0.000000000000 8.260801233477 0.000000000000 + 0.000000065230 0.000000000000 3.693428990491 Mulliken analysis of the total density -------------------------------------- @@ -200156,17 +201036,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.059515 0.000000 -0.452546 2 2 0 0 -3.879248 0.000000 3.664752 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.598818 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.774547 0.000000 4.102890 NWChem Property Module @@ -200179,21 +201059,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0595147200 A.U. DMX 0.0000000007 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0595147200 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0595147200 A.U. - Dipole moment 2.6930381528 Debye(s) + Dipole moment 2.6930381527 Debye(s) DMX 0.0000000017 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6930381528 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6930381527 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6930381528 DEBYE(S) + Total dipole 2.6930381527 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -200211,8 +201091,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -200226,7 +201106,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 113.1s + Forming initial guess at 219.9s Loading old vectors from job with title : @@ -200234,7 +201114,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 113.1s + Starting SCF solution at 219.9s @@ -200249,55 +201129,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9695194367 7.47D-02 4.04D-02 106.0 - 2 -75.9700866310 1.61D-03 7.28D-04 106.0 - 3 -75.9700869411 1.29D-06 6.15D-07 106.1 - 4 -75.9700869411 2.60D-08 1.17D-08 106.1 + 1 -75.9695194367 7.47D-02 4.04D-02 215.8 + 2 -75.9700866310 1.61D-03 7.28D-04 215.8 + 3 -75.9700869411 1.29D-06 6.15D-07 215.9 + 4 -75.9700869411 2.60D-08 1.17D-08 216.0 Final RHF results ------------------ - Total SCF energy = -75.970086941133 - One-electron energy = -120.944723911468 - Two-electron energy = 36.888191562345 - Nuclear repulsion energy = 8.086445407990 + Total SCF energy = -75.970086941126 + One-electron energy = -120.944723910985 + Two-electron energy = 36.888191562145 + Nuclear repulsion energy = 8.086445407713 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5969 - 2 -1.2963 - 3 -0.6098 - 4 -0.5817 - 5 -0.4996 - 6 0.1754 - 7 0.2533 - 8 0.9235 - 9 1.0539 - 10 1.1206 - 11 1.1613 - 12 1.3310 - 13 1.5089 - 14 2.0252 - 15 2.0698 + 1 -20.5969 + 2 -1.2963 + 3 -0.6098 + 4 -0.5817 + 5 -0.4996 + 6 0.1754 + 7 0.2533 + 8 0.9235 + 9 1.0539 + 10 1.1206 + 11 1.1613 + 12 1.3310 + 13 1.5089 + 14 2.0252 + 15 2.0698 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.296286D+00 - MO Center= -5.0D-09, -5.4D-15, -2.9D-02, r^2= 5.2D-01 + MO Center= -5.0D-09, -5.2D-16, -2.9D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.485123 1 O s 2 0.480113 1 O s 1 -0.212967 1 O s Vector 3 Occ=2.000000D+00 E=-6.097577D-01 - MO Center= -1.5D-08, 1.3D-14, -1.3D-01, r^2= 8.9D-01 + MO Center= -1.5D-08, 2.9D-15, -1.3D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.502146 1 O px 7 0.340313 1 O px @@ -200305,44 +201185,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.167800 2 H s 19 0.167800 3 H s Vector 4 Occ=2.000000D+00 E=-5.816665D-01 - MO Center= 2.5D-08, 2.2D-14, 7.2D-02, r^2= 8.4D-01 + MO Center= 2.5D-08, -7.4D-15, 7.2D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.512270 1 O pz 9 0.370440 1 O pz 6 0.319433 1 O s 2 0.178342 1 O s - 18 -0.163671 3 H s 16 -0.163671 2 H s + 16 -0.163671 2 H s 18 -0.163671 3 H s Vector 5 Occ=2.000000D+00 E=-4.995630D-01 - MO Center= -1.1D-09, -4.9D-15, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.1D-09, 5.5D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647342 1 O py 8 0.503256 1 O py Vector 6 Occ=0.000000D+00 E= 1.753524D-01 - MO Center= 5.2D-08, -2.0D-14, -7.7D-01, r^2= 2.3D+00 + MO Center= 5.2D-08, 3.5D-15, -7.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.072779 1 O s 19 -0.889037 3 H s - 17 -0.889037 2 H s 9 -0.582965 1 O pz + 6 1.072779 1 O s 17 -0.889037 2 H s + 19 -0.889037 3 H s 9 -0.582965 1 O pz 5 -0.297550 1 O pz Vector 7 Occ=0.000000D+00 E= 2.532611D-01 - MO Center= -5.7D-08, 8.9D-17, -6.7D-01, r^2= 2.4D+00 + MO Center= -5.7D-08, -3.2D-16, -6.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.169909 2 H s 19 -1.169909 3 H s 7 0.710216 1 O px 3 0.368283 1 O px Vector 8 Occ=0.000000D+00 E= 9.235185D-01 - MO Center= 7.0D-08, -2.2D-16, -4.4D-01, r^2= 1.8D+00 + MO Center= 7.0D-08, -2.9D-16, -4.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.877512 3 H s 17 -0.877512 2 H s - 18 -0.829878 3 H s 16 0.829878 2 H s + 17 -0.877512 2 H s 19 0.877512 3 H s + 16 0.829878 2 H s 18 -0.829878 3 H s 12 0.324793 1 O dxz 7 0.180545 1 O px Vector 9 Occ=0.000000D+00 E= 1.053942D+00 - MO Center= -3.7D-08, 4.7D-15, -6.3D-01, r^2= 1.5D+00 + MO Center= -3.7D-08, -1.6D-15, -6.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.309623 1 O s 16 0.767224 2 H s @@ -200351,7 +201231,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.397466 1 O pz 13 -0.312690 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.120643D+00 - MO Center= -2.0D-09, -2.0D-14, 6.3D-01, r^2= 1.0D+00 + MO Center= -2.0D-09, -3.1D-13, 6.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.945386 1 O s 2 -0.976976 1 O s @@ -200360,36 +201240,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.325854 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.161317D+00 - MO Center= -8.8D-10, 1.6D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= -8.8D-10, 2.6D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039975 1 O py 4 -0.957597 1 O py Vector 12 Occ=0.000000D+00 E= 1.331038D+00 - MO Center= -1.3D-08, -8.5D-16, 1.6D-01, r^2= 1.3D+00 + MO Center= -1.3D-08, -3.7D-16, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.403123 1 O px 3 -1.001526 1 O px 17 0.672252 2 H s 19 -0.672252 3 H s Vector 13 Occ=0.000000D+00 E= 1.508871D+00 - MO Center= 1.6D-09, 1.3D-14, -2.3D-01, r^2= 1.2D+00 + MO Center= 1.6D-09, 2.0D-14, -2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.628739 1 O s 9 -1.325315 1 O pz 2 -1.077944 1 O s 5 0.603916 1 O pz - 18 -0.509964 3 H s 16 -0.509964 2 H s + 16 -0.509964 2 H s 18 -0.509964 3 H s 10 -0.507004 1 O dxx 15 -0.496272 1 O dzz 17 -0.441006 2 H s 19 -0.441006 3 H s Vector 14 Occ=0.000000D+00 E= 2.025185D+00 - MO Center= -6.1D-10, -1.5D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -6.1D-10, 9.0D-16, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.891467 1 O dxx 15 -0.837816 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.069800D+00 - MO Center= 5.6D-09, -1.5D-16, 1.6D-01, r^2= 6.1D-01 + MO Center= 5.6D-09, -1.6D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.730944 1 O dyz @@ -200397,13 +201277,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.105584497543 0.000000000000 0.000000068657 - 0.000000000000 8.114076812784 0.000000000000 - 0.000000068657 0.000000000000 4.008492315241 + 4.105584497260 0.000000000000 0.000000068661 + 0.000000000000 8.114076813354 0.000000000000 + 0.000000068661 0.000000000000 4.008492316094 Mulliken analysis of the total density -------------------------------------- @@ -200419,17 +201299,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.027694 0.000000 -0.379522 2 2 0 0 -3.658964 0.000000 3.977369 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.579599 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.931684 0.000000 3.684059 NWChem Property Module @@ -200442,21 +201322,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0276936208 A.U. DMX 0.0000000013 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0276936208 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0276936208 A.U. - Dipole moment 2.6121563749 Debye(s) + Dipole moment 2.6121563748 Debye(s) DMX 0.0000000032 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6121563749 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6121563748 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6121563749 DEBYE(S) + Total dipole 2.6121563748 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -200474,8 +201354,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -200489,7 +201369,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 113.3s + Forming initial guess at 220.2s Loading old vectors from job with title : @@ -200497,7 +201377,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 113.3s + Starting SCF solution at 220.2s @@ -200512,54 +201392,54 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9775074681 6.96D-02 3.68D-02 106.2 - 2 -75.9779690749 1.61D-03 8.16D-04 106.2 - 3 -75.9779694639 7.40D-07 4.29D-07 106.2 + 1 -75.9775074681 6.96D-02 3.68D-02 216.0 + 2 -75.9779690749 1.61D-03 8.16D-04 216.1 + 3 -75.9779694639 7.40D-07 4.29D-07 216.2 Final RHF results ------------------ - Total SCF energy = -75.977969463950 - One-electron energy = -121.086260708387 - Two-electron energy = 36.960852233365 - Nuclear repulsion energy = 8.147439011072 + Total SCF energy = -75.977969463946 + One-electron energy = -121.086260708099 + Two-electron energy = 36.960852233249 + Nuclear repulsion energy = 8.147439010904 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5923 - 2 -1.2960 - 3 -0.6232 - 4 -0.5732 - 5 -0.4977 - 6 0.1795 - 7 0.2595 - 8 0.9355 - 9 1.0578 - 10 1.1268 - 11 1.1630 - 12 1.3386 - 13 1.4907 - 14 2.0249 - 15 2.0681 + 1 -20.5923 + 2 -1.2960 + 3 -0.6232 + 4 -0.5732 + 5 -0.4977 + 6 0.1795 + 7 0.2595 + 8 0.9355 + 9 1.0578 + 10 1.1268 + 11 1.1630 + 12 1.3386 + 13 1.4907 + 14 2.0249 + 15 2.0681 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.296023D+00 - MO Center= -5.7D-09, -5.1D-15, -2.8D-02, r^2= 5.2D-01 + MO Center= -5.7D-09, -8.8D-16, -2.8D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.483385 1 O s 2 0.480344 1 O s 1 -0.213018 1 O s Vector 3 Occ=2.000000D+00 E=-6.231571D-01 - MO Center= -5.0D-09, 1.3D-14, -1.3D-01, r^2= 8.8D-01 + MO Center= -5.0D-09, 2.8D-15, -1.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497718 1 O px 7 0.334358 1 O px @@ -200567,44 +201447,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.158522 2 H s 19 0.158522 3 H s Vector 4 Occ=2.000000D+00 E=-5.731732D-01 - MO Center= 1.6D-08, 2.3D-14, 8.9D-02, r^2= 8.2D-01 + MO Center= 1.6D-08, -8.5D-15, 8.9D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.522109 1 O pz 9 0.380531 1 O pz 6 0.313866 1 O s 2 0.172673 1 O s - 18 -0.158102 3 H s 16 -0.158102 2 H s + 16 -0.158102 2 H s 18 -0.158102 3 H s Vector 5 Occ=2.000000D+00 E=-4.976558D-01 - MO Center= -1.2D-09, -5.9D-15, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.2D-09, 5.7D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646167 1 O py 8 0.504544 1 O py Vector 6 Occ=0.000000D+00 E= 1.794736D-01 - MO Center= 5.7D-08, -2.1D-14, -7.4D-01, r^2= 2.3D+00 + MO Center= 5.7D-08, 3.5D-15, -7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.109680 1 O s 19 -0.908521 3 H s - 17 -0.908521 2 H s 9 -0.565962 1 O pz + 6 1.109680 1 O s 17 -0.908521 2 H s + 19 -0.908521 3 H s 9 -0.565962 1 O pz 5 -0.285475 1 O pz Vector 7 Occ=0.000000D+00 E= 2.594877D-01 - MO Center= -6.3D-08, 1.0D-16, -6.5D-01, r^2= 2.4D+00 + MO Center= -6.3D-08, -3.2D-16, -6.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.171507 2 H s 19 -1.171507 3 H s 7 0.732641 1 O px 3 0.367489 1 O px Vector 8 Occ=0.000000D+00 E= 9.355396D-01 - MO Center= 8.2D-08, -2.4D-16, -3.8D-01, r^2= 1.8D+00 + MO Center= 8.2D-08, -3.1D-16, -3.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.831033 3 H s 16 -0.831033 2 H s - 19 -0.828267 3 H s 17 0.828267 2 H s + 16 -0.831033 2 H s 17 0.828267 2 H s + 18 0.831033 3 H s 19 -0.828267 3 H s 12 -0.330868 1 O dxz 7 -0.213406 1 O px Vector 9 Occ=0.000000D+00 E= 1.057848D+00 - MO Center= -4.6D-08, 7.2D-15, -6.0D-01, r^2= 1.5D+00 + MO Center= -4.6D-08, -2.0D-15, -6.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.238149 1 O s 16 0.784432 2 H s @@ -200613,7 +201493,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.373686 1 O pz 13 -0.305710 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.126836D+00 - MO Center= -1.9D-09, -1.9D-14, 6.3D-01, r^2= 1.0D+00 + MO Center= -1.9D-09, -3.4D-13, 6.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.909749 1 O s 2 -0.954914 1 O s @@ -200622,36 +201502,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.319246 1 O dyy Vector 11 Occ=0.000000D+00 E= 1.163028D+00 - MO Center= -9.4D-10, 1.3D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -9.4D-10, 2.8D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039387 1 O py 4 -0.958390 1 O py Vector 12 Occ=0.000000D+00 E= 1.338610D+00 - MO Center= -1.5D-08, -8.0D-16, 1.6D-01, r^2= 1.3D+00 + MO Center= -1.5D-08, -5.3D-16, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.430769 1 O px 3 -1.004477 1 O px 17 0.676541 2 H s 19 -0.676541 3 H s Vector 13 Occ=0.000000D+00 E= 1.490696D+00 - MO Center= 1.1D-09, 1.2D-14, -2.8D-01, r^2= 1.2D+00 + MO Center= 1.1D-09, 2.3D-14, -2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.758082 1 O s 9 -1.292672 1 O pz 2 -1.132397 1 O s 5 0.598224 1 O pz - 10 -0.562280 1 O dxx 17 -0.484030 2 H s - 19 -0.484030 3 H s 18 -0.482593 3 H s - 16 -0.482593 2 H s 15 -0.448294 1 O dzz + 10 -0.562280 1 O dxx 16 -0.482593 2 H s + 17 -0.484030 2 H s 18 -0.482593 3 H s + 19 -0.484030 3 H s 15 -0.448294 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.024894D+00 - MO Center= -6.0D-10, -1.3D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= -6.0D-10, 5.9D-16, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.912981 1 O dzz 10 -0.809373 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.068143D+00 - MO Center= 3.0D-09, -1.1D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.0D-09, -2.2D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -200659,13 +201539,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.668401887215 0.000000000000 0.000000071951 - 0.000000000000 8.004851254092 0.000000000000 - 0.000000071951 0.000000000000 4.336449366877 + 3.668401886976 0.000000000000 0.000000071955 + 0.000000000000 8.004851254437 0.000000000000 + 0.000000071955 0.000000000000 4.336449367461 Mulliken analysis of the total density -------------------------------------- @@ -200681,17 +201561,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.993269 0.000000 -0.306498 2 2 0 0 -3.435431 0.000000 4.302780 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.563431 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.086855 0.000000 3.288287 NWChem Property Module @@ -200704,21 +201584,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9932688860 A.U. DMX 0.0000000020 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9932688860 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9932688860 A.U. - Dipole moment 2.5246567655 Debye(s) + Dipole moment 2.5246567654 Debye(s) DMX 0.0000000051 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.5246567655 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.5246567654 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.5246567655 DEBYE(S) + Total dipole 2.5246567654 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -200736,8 +201616,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -200751,7 +201631,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 113.4s + Forming initial guess at 220.4s Loading old vectors from job with title : @@ -200759,7 +201639,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 113.4s + Starting SCF solution at 220.4s @@ -200774,55 +201654,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9828217206 6.53D-02 3.40D-02 106.3 - 2 -75.9832039506 1.62D-03 8.97D-04 106.3 - 3 -75.9832043787 1.01D-06 6.81D-07 106.3 - 4 -75.9832043787 1.53D-08 9.58D-09 106.4 + 1 -75.9828217206 6.53D-02 3.40D-02 216.2 + 2 -75.9832039506 1.62D-03 8.97D-04 216.3 + 3 -75.9832043787 1.01D-06 6.81D-07 216.4 + 4 -75.9832043787 1.53D-08 9.58D-09 216.5 Final RHF results ------------------ - Total SCF energy = -75.983204378748 - One-electron energy = -121.196346364637 - Two-electron energy = 37.020692610586 - Nuclear repulsion energy = 8.192449375303 + Total SCF energy = -75.983204378746 + One-electron energy = -121.196346364572 + Two-electron energy = 37.020692610565 + Nuclear repulsion energy = 8.192449375261 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5877 - 2 -1.2948 - 3 -0.6355 - 4 -0.5639 - 5 -0.4955 - 6 0.1822 - 7 0.2648 - 8 0.9514 - 9 1.0538 - 10 1.1329 - 11 1.1649 - 12 1.3465 - 13 1.4656 - 14 2.0310 - 15 2.0638 + 1 -20.5877 + 2 -1.2948 + 3 -0.6355 + 4 -0.5639 + 5 -0.4955 + 6 0.1822 + 7 0.2648 + 8 0.9514 + 9 1.0538 + 10 1.1329 + 11 1.1649 + 12 1.3465 + 13 1.4656 + 14 2.0310 + 15 2.0638 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.294841D+00 - MO Center= -6.6D-09, -4.7D-15, -2.6D-02, r^2= 5.2D-01 + MO Center= -6.6D-09, -1.3D-15, -2.6D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.482072 1 O s 2 0.480669 1 O s + 2 0.480669 1 O s 6 0.482072 1 O s 1 -0.213127 1 O s Vector 3 Occ=2.000000D+00 E=-6.355372D-01 - MO Center= -6.6D-10, 1.3D-14, -1.3D-01, r^2= 8.8D-01 + MO Center= -6.6D-10, 2.8D-15, -1.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493974 1 O px 7 0.329364 1 O px @@ -200830,45 +201710,45 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.150070 2 H s 19 0.150070 3 H s Vector 4 Occ=2.000000D+00 E=-5.639181D-01 - MO Center= 1.3D-08, 2.3D-14, 1.0D-01, r^2= 8.0D-01 + MO Center= 1.3D-08, -9.8D-15, 1.0D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.530959 1 O pz 9 0.390353 1 O pz 6 0.307801 1 O s 2 0.166507 1 O s - 18 -0.153050 3 H s 16 -0.153050 2 H s + 16 -0.153050 2 H s 18 -0.153050 3 H s Vector 5 Occ=2.000000D+00 E=-4.955003D-01 - MO Center= -1.4D-09, -7.3D-15, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.4D-09, 5.9D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645023 1 O py 8 0.505804 1 O py Vector 6 Occ=0.000000D+00 E= 1.822171D-01 - MO Center= 6.2D-08, -2.1D-14, -6.9D-01, r^2= 2.4D+00 + MO Center= 6.2D-08, 3.3D-15, -6.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.140171 1 O s 19 -0.923679 3 H s - 17 -0.923679 2 H s 9 -0.546930 1 O pz + 6 1.140171 1 O s 17 -0.923679 2 H s + 19 -0.923679 3 H s 9 -0.546930 1 O pz 5 -0.274529 1 O pz Vector 7 Occ=0.000000D+00 E= 2.647751D-01 - MO Center= -6.8D-08, 1.0D-16, -6.3D-01, r^2= 2.5D+00 + MO Center= -6.8D-08, -3.3D-16, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.173700 2 H s 19 -1.173700 3 H s 7 0.753367 1 O px 3 0.365835 1 O px Vector 8 Occ=0.000000D+00 E= 9.513626D-01 - MO Center= 1.1D-07, -2.2D-16, -3.3D-01, r^2= 1.8D+00 + MO Center= 1.1D-07, -4.0D-16, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.833730 3 H s 16 -0.833730 2 H s - 19 -0.783827 3 H s 17 0.783827 2 H s + 16 -0.833730 2 H s 18 0.833730 3 H s + 17 0.783827 2 H s 19 -0.783827 3 H s 12 -0.338742 1 O dxz 7 -0.239840 1 O px 3 -0.155175 1 O px Vector 9 Occ=0.000000D+00 E= 1.053824D+00 - MO Center= -6.6D-08, 1.1D-14, -5.8D-01, r^2= 1.5D+00 + MO Center= -6.6D-08, -3.3D-15, -5.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.097484 1 O s 16 0.805082 2 H s @@ -200877,47 +201757,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.350085 1 O pz 13 -0.286058 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.132900D+00 - MO Center= -9.6D-10, -2.3D-14, 6.3D-01, r^2= 1.0D+00 + MO Center= -9.6D-10, -3.6D-13, 6.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.893362 1 O s 2 -0.943274 1 O s 5 -0.726714 1 O pz 9 0.625871 1 O pz 15 -0.355202 1 O dzz 10 -0.347818 1 O dxx - 13 -0.317581 1 O dyy 19 -0.163001 3 H s - 17 -0.163001 2 H s + 13 -0.317581 1 O dyy 17 -0.163001 2 H s + 19 -0.163001 3 H s Vector 11 Occ=0.000000D+00 E= 1.164864D+00 - MO Center= -9.9D-10, 1.4D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -9.9D-10, 3.1D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038815 1 O py 4 -0.959159 1 O py Vector 12 Occ=0.000000D+00 E= 1.346519D+00 - MO Center= -1.6D-08, -6.1D-16, 1.6D-01, r^2= 1.3D+00 + MO Center= -1.6D-08, -4.7D-16, 1.6D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.460673 1 O px 3 -1.006397 1 O px 17 0.677937 2 H s 19 -0.677937 3 H s Vector 13 Occ=0.000000D+00 E= 1.465588D+00 - MO Center= 2.0D-12, 1.1D-14, -3.4D-01, r^2= 1.2D+00 + MO Center= 2.0D-12, 2.5D-14, -3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.876190 1 O s 9 -1.247947 1 O pz - 2 -1.187469 1 O s 10 -0.598455 1 O dxx - 5 0.598319 1 O pz 17 -0.530509 2 H s - 19 -0.530509 3 H s 18 -0.435352 3 H s - 16 -0.435352 2 H s 15 -0.408486 1 O dzz + 2 -1.187469 1 O s 5 0.598319 1 O pz + 10 -0.598455 1 O dxx 17 -0.530509 2 H s + 19 -0.530509 3 H s 16 -0.435352 2 H s + 18 -0.435352 3 H s 15 -0.408486 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.031009D+00 - MO Center= -5.7D-10, -1.1D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= -5.7D-10, 1.6D-16, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.966685 1 O dzz 10 -0.717587 1 O dxx 13 -0.209628 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.063837D+00 - MO Center= 8.6D-10, -1.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 8.6D-10, -2.2D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -200925,13 +201805,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.255824412332 0.000000000000 0.000000075109 - 0.000000000000 7.933124556633 0.000000000000 - 0.000000075109 0.000000000000 4.677300144301 + 3.255824412134 0.000000000000 0.000000075113 + 0.000000000000 7.933124556726 0.000000000000 + 0.000000075113 0.000000000000 4.677300144592 Mulliken analysis of the total density -------------------------------------- @@ -200947,17 +201827,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.956718 0.000000 -0.233474 2 2 0 0 -3.209527 0.000000 4.640984 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.550944 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.239122 0.000000 2.915573 NWChem Property Module @@ -200970,18 +201850,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9567182974 A.U. DMX 0.0000000029 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9567182974 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9567182974 A.U. Dipole moment 2.4317537337 Debye(s) DMX 0.0000000075 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.4317537337 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.4317537337 DEBYE(S) @@ -201002,8 +201882,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -201017,7 +201897,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 113.6s + Forming initial guess at 220.7s Loading old vectors from job with title : @@ -201025,7 +201905,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 113.6s + Starting SCF solution at 220.7s @@ -201040,99 +201920,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9854148841 6.22D-02 3.19D-02 106.4 - 2 -75.9857402228 1.60D-03 9.32D-04 106.4 - 3 -75.9857406746 1.02D-06 6.05D-07 106.5 - 4 -75.9857406746 8.66D-08 5.46D-08 106.5 + 1 -75.9854148841 6.22D-02 3.19D-02 216.5 + 2 -75.9857402228 1.60D-03 9.32D-04 216.6 + 3 -75.9857406746 1.02D-06 6.05D-07 216.7 + 4 -75.9857406746 8.66D-08 5.46D-08 216.8 Final RHF results ------------------ - Total SCF energy = -75.985740674630 - One-electron energy = -121.272974447809 - Two-electron energy = 37.067066163600 - Nuclear repulsion energy = 8.220167609579 + Total SCF energy = -75.985740674633 + One-electron energy = -121.272974448000 + Two-electron energy = 37.067066163687 + Nuclear repulsion energy = 8.220167609679 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5832 - 2 -1.2927 - 3 -0.6465 - 4 -0.5540 - 5 -0.4931 - 6 0.1835 - 7 0.2691 - 8 0.9705 - 9 1.0419 - 10 1.1390 - 11 1.1668 - 12 1.3551 - 13 1.4378 - 14 2.0420 - 15 2.0599 + 1 -20.5832 + 2 -1.2927 + 3 -0.6465 + 4 -0.5540 + 5 -0.4931 + 6 0.1835 + 7 0.2691 + 8 0.9705 + 9 1.0419 + 10 1.1390 + 11 1.1668 + 12 1.3551 + 13 1.4378 + 14 2.0420 + 15 2.0599 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.292695D+00 - MO Center= -7.4D-09, -4.3D-15, -2.2D-02, r^2= 5.2D-01 + MO Center= -7.4D-09, -1.8D-15, -2.2D-02, r^2= 5.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.481309 1 O s 2 0.481021 1 O s + 2 0.481021 1 O s 6 0.481309 1 O s 1 -0.213287 1 O s Vector 3 Occ=2.000000D+00 E=-6.465116D-01 - MO Center= 2.0D-09, 1.3D-14, -1.2D-01, r^2= 8.9D-01 + MO Center= 2.0D-09, 2.8D-15, -1.2D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490694 1 O px 7 0.325312 1 O px 16 -0.218200 2 H s 18 0.218200 3 H s Vector 4 Occ=2.000000D+00 E=-5.539824D-01 - MO Center= 1.1D-08, 2.4D-14, 1.1D-01, r^2= 7.9D-01 + MO Center= 1.1D-08, -1.1D-14, 1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.539029 1 O pz 9 0.400094 1 O pz 6 0.301058 1 O s 2 0.159867 1 O s Vector 5 Occ=2.000000D+00 E=-4.930687D-01 - MO Center= -1.5D-09, -9.3D-15, 1.1D-01, r^2= 6.0D-01 + MO Center= -1.5D-09, 6.2D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643900 1 O py 8 0.507046 1 O py Vector 6 Occ=0.000000D+00 E= 1.834851D-01 - MO Center= 6.7D-08, -2.1D-14, -6.5D-01, r^2= 2.5D+00 + MO Center= 6.7D-08, 3.2D-15, -6.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.163683 1 O s 19 -0.934157 3 H s - 17 -0.934157 2 H s 9 -0.525789 1 O pz + 6 1.163683 1 O s 17 -0.934157 2 H s + 19 -0.934157 3 H s 9 -0.525789 1 O pz 5 -0.264525 1 O pz Vector 7 Occ=0.000000D+00 E= 2.690749D-01 - MO Center= -7.4D-08, 1.1D-16, -6.1D-01, r^2= 2.6D+00 + MO Center= -7.4D-08, -3.4D-16, -6.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.175676 2 H s 19 -1.175676 3 H s 7 0.772476 1 O px 3 0.363644 1 O px Vector 8 Occ=0.000000D+00 E= 9.704614D-01 - MO Center= 1.6D-07, -1.2D-16, -2.8D-01, r^2= 1.8D+00 + MO Center= 1.6D-07, -4.3D-16, -2.8D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.837559 3 H s 16 -0.837559 2 H s - 19 -0.746083 3 H s 17 0.746083 2 H s + 16 -0.837559 2 H s 18 0.837559 3 H s + 17 0.746083 2 H s 19 -0.746083 3 H s 12 -0.348006 1 O dxz 7 -0.256174 1 O px 3 -0.182062 1 O px Vector 9 Occ=0.000000D+00 E= 1.041911D+00 - MO Center= -1.2D-07, 1.5D-14, -5.5D-01, r^2= 1.5D+00 + MO Center= -1.2D-07, -5.6D-15, -5.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.916107 1 O s 16 0.824225 2 H s @@ -201141,47 +202021,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.321537 1 O pz 13 -0.257406 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.138968D+00 - MO Center= 4.6D-10, -2.4D-14, 6.2D-01, r^2= 1.0D+00 + MO Center= 4.6D-10, -3.9D-13, 6.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.876915 1 O s 2 -0.932484 1 O s 5 -0.734169 1 O pz 9 0.651885 1 O pz 15 -0.346355 1 O dzz 10 -0.340918 1 O dxx - 13 -0.316688 1 O dyy 19 -0.183733 3 H s - 17 -0.183733 2 H s + 13 -0.316688 1 O dyy 17 -0.183733 2 H s + 19 -0.183733 3 H s Vector 11 Occ=0.000000D+00 E= 1.166837D+00 - MO Center= -1.0D-09, 1.3D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.0D-09, 3.4D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038253 1 O py 4 -0.959912 1 O py Vector 12 Occ=0.000000D+00 E= 1.355051D+00 - MO Center= -1.7D-08, -1.1D-15, 1.7D-01, r^2= 1.3D+00 + MO Center= -1.7D-08, -6.8D-16, 1.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.493031 1 O px 3 -1.006720 1 O px 17 0.675532 2 H s 19 -0.675532 3 H s Vector 13 Occ=0.000000D+00 E= 1.437836D+00 - MO Center= -2.0D-09, 9.6D-15, -3.7D-01, r^2= 1.2D+00 + MO Center= -2.0D-09, 2.9D-14, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.978402 1 O s 2 -1.240757 1 O s 9 -1.192492 1 O pz 10 -0.615217 1 O dxx 5 0.600876 1 O pz 17 -0.577553 2 H s 19 -0.577553 3 H s 15 -0.383145 1 O dzz - 18 -0.372946 3 H s 16 -0.372946 2 H s + 16 -0.372946 2 H s 18 -0.372946 3 H s Vector 14 Occ=0.000000D+00 E= 2.041952D+00 - MO Center= -5.5D-10, -5.1D-16, 1.7D-01, r^2= 6.2D-01 + MO Center= -5.5D-10, -5.0D-16, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.999422 1 O dzz 10 -0.623545 1 O dxx 13 -0.323861 1 O dyy 6 -0.163159 1 O s Vector 15 Occ=0.000000D+00 E= 2.059940D+00 - MO Center= 2.9D-10, -1.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 2.9D-10, -1.9D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -201189,13 +202069,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.867852072895 0.000000000000 0.000000078131 - 0.000000000000 7.898896720406 0.000000000000 - 0.000000078131 0.000000000000 5.031044647511 + 2.867852072733 0.000000000000 0.000000078134 + 0.000000000000 7.898896720220 0.000000000000 + 0.000000078134 0.000000000000 5.031044647487 Mulliken analysis of the total density -------------------------------------- @@ -201211,17 +202091,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.918275 0.000000 -0.160450 2 2 0 0 -2.981408 0.000000 4.991982 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.542596 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.387835 0.000000 2.565919 NWChem Property Module @@ -201234,18 +202114,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9182751810 A.U. DMX 0.0000000040 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9182751810 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9182751810 A.U. Dipole moment 2.3340403400 Debye(s) DMX 0.0000000102 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.3340403400 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.3340403400 DEBYE(S) @@ -201266,8 +202146,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -201281,7 +202161,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 113.7s + Forming initial guess at 221.0s Loading old vectors from job with title : @@ -201289,7 +202169,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 113.7s + Starting SCF solution at 221.0s @@ -201304,99 +202184,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9853093708 6.04D-02 3.04D-02 106.5 - 2 -75.9855980328 1.56D-03 9.02D-04 106.6 - 3 -75.9855984606 1.02D-06 6.31D-07 106.6 - 4 -75.9855984606 9.24D-08 5.53D-08 106.6 + 1 -75.9853093708 6.04D-02 3.04D-02 216.8 + 2 -75.9855980329 1.56D-03 9.02D-04 216.9 + 3 -75.9855984606 1.02D-06 6.31D-07 217.0 + 4 -75.9855984606 9.24D-08 5.53D-08 217.0 Final RHF results ------------------ - Total SCF energy = -75.985598460591 - One-electron energy = -121.314913872869 - Two-electron energy = 37.099664354808 - Nuclear repulsion energy = 8.229651057471 + Total SCF energy = -75.985598460600 + One-electron energy = -121.314913873384 + Two-electron energy = 37.099664355058 + Nuclear repulsion energy = 8.229651057726 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5787 - 2 -1.2895 - 3 -0.6557 - 4 -0.5435 - 5 -0.4903 - 6 0.1832 - 7 0.2724 - 8 0.9921 - 9 1.0230 - 10 1.1451 - 11 1.1690 - 12 1.3647 - 13 1.4111 - 14 2.0555 - 15 2.0566 + 1 -20.5787 + 2 -1.2895 + 3 -0.6557 + 4 -0.5435 + 5 -0.4903 + 6 0.1832 + 7 0.2724 + 8 0.9921 + 9 1.0230 + 10 1.1451 + 11 1.1690 + 12 1.3647 + 13 1.4111 + 14 2.0555 + 15 2.0566 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.289549D+00 - MO Center= -8.2D-09, -3.8D-15, -1.8D-02, r^2= 5.3D-01 + MO Center= -8.2D-09, -2.4D-15, -1.8D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.481344 1 O s 6 0.481161 1 O s 1 -0.213486 1 O s Vector 3 Occ=2.000000D+00 E=-6.557371D-01 - MO Center= 3.9D-09, 1.2D-14, -1.2D-01, r^2= 8.9D-01 + MO Center= 3.9D-09, 2.8D-15, -1.2D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487682 1 O px 7 0.322195 1 O px 16 -0.220360 2 H s 18 0.220360 3 H s Vector 4 Occ=2.000000D+00 E=-5.434735D-01 - MO Center= 9.9D-09, 2.5D-14, 1.2D-01, r^2= 7.8D-01 + MO Center= 9.9D-09, -1.3D-14, 1.2D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.546490 1 O pz 9 0.409885 1 O pz 6 0.293452 1 O s 2 0.152777 1 O s Vector 5 Occ=2.000000D+00 E=-4.903282D-01 - MO Center= -1.6D-09, -1.2D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -1.6D-09, 6.5D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642788 1 O py 8 0.508281 1 O py Vector 6 Occ=0.000000D+00 E= 1.831860D-01 - MO Center= 7.2D-08, -2.1D-14, -6.0D-01, r^2= 2.6D+00 + MO Center= 7.2D-08, 3.0D-15, -6.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.179850 1 O s 19 -0.939689 3 H s - 17 -0.939689 2 H s 9 -0.502556 1 O pz + 6 1.179850 1 O s 17 -0.939689 2 H s + 19 -0.939689 3 H s 9 -0.502556 1 O pz 5 -0.255229 1 O pz Vector 7 Occ=0.000000D+00 E= 2.723936D-01 - MO Center= -8.0D-08, 1.3D-16, -5.8D-01, r^2= 2.7D+00 + MO Center= -8.0D-08, -3.5D-16, -5.8D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.176815 2 H s 19 -1.176815 3 H s 7 0.790032 1 O px 3 0.361207 1 O px Vector 8 Occ=0.000000D+00 E= 9.920707D-01 - MO Center= 3.8D-07, -2.6D-16, -2.5D-01, r^2= 1.8D+00 + MO Center= 3.8D-07, -5.6D-16, -2.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.841971 3 H s 16 -0.841971 2 H s - 19 -0.716995 3 H s 17 0.716994 2 H s + 16 -0.841971 2 H s 18 0.841971 3 H s + 17 0.716994 2 H s 19 -0.716995 3 H s 12 -0.357588 1 O dxz 7 -0.258207 1 O px 3 -0.215480 1 O px Vector 9 Occ=0.000000D+00 E= 1.023036D+00 - MO Center= -3.3D-07, 1.8D-14, -5.2D-01, r^2= 1.5D+00 + MO Center= -3.3D-07, -8.4D-15, -5.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.837834 2 H s 18 0.837834 3 H s @@ -201405,47 +202285,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.286694 1 O pz 13 -0.224135 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.145117D+00 - MO Center= 2.0D-09, -2.4D-14, 6.2D-01, r^2= 1.0D+00 + MO Center= 2.0D-09, -4.4D-13, 6.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.848680 1 O s 2 -0.916503 1 O s 5 -0.743868 1 O pz 9 0.679101 1 O pz 15 -0.337236 1 O dzz 10 -0.331242 1 O dxx - 13 -0.313764 1 O dyy 19 -0.200455 3 H s - 17 -0.200455 2 H s + 13 -0.313764 1 O dyy 17 -0.200455 2 H s + 19 -0.200455 3 H s Vector 11 Occ=0.000000D+00 E= 1.168969D+00 - MO Center= -1.1D-09, 1.2D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.1D-09, 3.8D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037696 1 O py 4 -0.960656 1 O py Vector 12 Occ=0.000000D+00 E= 1.364658D+00 - MO Center= -1.4D-08, -5.1D-16, 1.8D-01, r^2= 1.3D+00 + MO Center= -1.4D-08, -8.2D-16, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.527841 1 O px 3 -1.004611 1 O px 17 0.668237 2 H s 19 -0.668237 3 H s Vector 13 Occ=0.000000D+00 E= 1.411085D+00 - MO Center= -6.4D-09, 7.5D-15, -4.0D-01, r^2= 1.2D+00 + MO Center= -6.4D-09, 3.4D-14, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.060391 1 O s 2 -1.289086 1 O s 9 -1.128546 1 O pz 17 -0.620972 2 H s 19 -0.620972 3 H s 10 -0.616913 1 O dxx 5 0.601793 1 O pz 15 -0.372275 1 O dzz - 18 -0.303389 3 H s 16 -0.303389 2 H s + 16 -0.303389 2 H s 18 -0.303389 3 H s Vector 14 Occ=0.000000D+00 E= 2.055529D+00 - MO Center= -5.6D-10, -4.7D-16, 1.6D-01, r^2= 6.2D-01 + MO Center= -5.6D-10, -1.3D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.014254 1 O dzz 10 -0.531644 1 O dxx 13 -0.426630 1 O dyy 6 -0.173163 1 O s Vector 15 Occ=0.000000D+00 E= 2.056620D+00 - MO Center= 4.8D-12, -1.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= 4.8D-12, -1.6D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -201457,9 +202337,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.504484868902 0.000000000000 0.000000081016 - 0.000000000000 7.902167745411 0.000000000000 - 0.000000081016 0.000000000000 5.397682876509 + 2.504484868174 0.000000000000 0.000000081019 + 0.000000000000 7.902167744957 0.000000000000 + 0.000000081019 0.000000000000 5.397682876783 Mulliken analysis of the total density -------------------------------------- @@ -201475,17 +202355,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.877985 0.000000 -0.087426 2 2 0 0 -2.750641 0.000000 5.355774 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.538682 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.532512 0.000000 2.239324 NWChem Property Module @@ -201502,17 +202382,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8779845995 A.U. DMX 0.0000000053 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8779845995 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8779845995 A.U. - Dipole moment 2.2316311227 Debye(s) + Dipole moment 2.2316311225 Debye(s) DMX 0.0000000134 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2316311227 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2316311225 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2316311227 DEBYE(S) + Total dipole 2.2316311225 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -201530,8 +202410,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -201545,7 +202425,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 113.8s + Forming initial guess at 221.3s Loading old vectors from job with title : @@ -201553,7 +202433,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 113.8s + Starting SCF solution at 221.3s @@ -201568,99 +202448,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9825853859 6.00D-02 2.95D-02 106.7 - 2 -75.9828546355 2.97D-03 2.09D-03 106.7 - 3 -75.9828563142 3.90D-06 2.05D-06 106.7 - 4 -75.9828563142 7.84D-08 3.45D-08 106.8 + 1 -75.9825853859 6.00D-02 2.95D-02 217.1 + 2 -75.9828546355 2.97D-03 2.09D-03 217.1 + 3 -75.9828563142 3.90D-06 2.05D-06 217.2 + 4 -75.9828563142 7.84D-08 3.45D-08 217.3 Final RHF results ------------------ - Total SCF energy = -75.982856314211 - One-electron energy = -121.321757463225 - Two-electron energy = 37.118530871025 - Nuclear repulsion energy = 8.220370277989 + Total SCF energy = -75.982856314224 + One-electron energy = -121.321757463980 + Two-electron energy = 37.118530871378 + Nuclear repulsion energy = 8.220370278379 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5743 - 2 -1.2854 - 3 -0.6629 - 4 -0.5325 - 5 -0.4872 - 6 0.1812 - 7 0.2748 - 8 0.9991 - 9 1.0151 - 10 1.1513 - 11 1.1713 - 12 1.3760 - 13 1.3873 - 14 2.0540 - 15 2.0698 + 1 -20.5743 + 2 -1.2854 + 3 -0.6629 + 4 -0.5325 + 5 -0.4872 + 6 0.1812 + 7 0.2748 + 8 0.9991 + 9 1.0151 + 10 1.1513 + 11 1.1713 + 12 1.3760 + 13 1.3873 + 14 2.0540 + 15 2.0698 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.285378D+00 - MO Center= -9.0D-09, -3.2D-15, -1.3D-02, r^2= 5.3D-01 + MO Center= -9.0D-09, -3.0D-15, -1.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.481642 1 O s 2 0.481601 1 O s + 2 0.481601 1 O s 6 0.481642 1 O s 1 -0.213715 1 O s Vector 3 Occ=2.000000D+00 E=-6.629247D-01 - MO Center= 5.4D-09, 1.2D-14, -1.1D-01, r^2= 9.0D-01 + MO Center= 5.4D-09, 2.7D-15, -1.1D-01, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.484762 1 O px 7 0.320013 1 O px 16 -0.221937 2 H s 18 0.221937 3 H s Vector 4 Occ=2.000000D+00 E=-5.325191D-01 - MO Center= 9.1D-09, 2.7D-14, 1.2D-01, r^2= 7.7D-01 + MO Center= 9.1D-09, -1.5D-14, 1.2D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.553488 1 O pz 9 0.419807 1 O pz 6 0.284807 1 O s Vector 5 Occ=2.000000D+00 E=-4.872412D-01 - MO Center= -1.7D-09, -1.5D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -1.7D-09, 6.9D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641674 1 O py 8 0.509521 1 O py Vector 6 Occ=0.000000D+00 E= 1.812349D-01 - MO Center= 7.7D-08, -2.0D-14, -5.5D-01, r^2= 2.6D+00 + MO Center= 7.7D-08, 2.8D-15, -5.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.188523 1 O s 19 -0.940143 3 H s - 17 -0.940143 2 H s 9 -0.477319 1 O pz + 6 1.188523 1 O s 17 -0.940143 2 H s + 19 -0.940143 3 H s 9 -0.477319 1 O pz 5 -0.246363 1 O pz Vector 7 Occ=0.000000D+00 E= 2.747802D-01 - MO Center= -8.5D-08, 1.5D-16, -5.5D-01, r^2= 2.8D+00 + MO Center= -8.5D-08, -3.7D-16, -5.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.176656 2 H s 19 -1.176656 3 H s 7 0.806069 1 O px 3 0.358785 1 O px Vector 8 Occ=0.000000D+00 E= 9.990695D-01 - MO Center= 7.7D-07, 2.0D-14, -4.9D-01, r^2= 1.5D+00 + MO Center= 7.7D-07, -1.1D-14, -4.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.844275 3 H s 16 0.844274 2 H s - 19 -0.659903 3 H s 17 -0.659902 2 H s + 16 0.844274 2 H s 18 0.844275 3 H s + 17 -0.659902 2 H s 19 -0.659903 3 H s 6 0.553626 1 O s 2 -0.331302 1 O s 5 0.248752 1 O pz 13 -0.190241 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.015114D+00 - MO Center= -7.3D-07, -1.7D-16, -2.2D-01, r^2= 1.7D+00 + MO Center= -7.3D-07, -5.8D-16, -2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.846165 2 H s 18 -0.846165 3 H s @@ -201669,47 +202549,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.241649 1 O px Vector 10 Occ=0.000000D+00 E= 1.151345D+00 - MO Center= 3.5D-09, -2.3D-14, 6.1D-01, r^2= 1.0D+00 + MO Center= 3.5D-09, -4.9D-13, 6.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.806705 1 O s 2 -0.894133 1 O s 5 -0.756558 1 O pz 9 0.707396 1 O pz 15 -0.327218 1 O dzz 10 -0.319311 1 O dxx - 13 -0.308131 1 O dyy 19 -0.211578 3 H s - 17 -0.211578 2 H s + 13 -0.308131 1 O dyy 17 -0.211578 2 H s + 19 -0.211578 3 H s Vector 11 Occ=0.000000D+00 E= 1.171291D+00 - MO Center= -1.2D-09, 1.2D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.2D-09, 4.3D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037135 1 O py 4 -0.961399 1 O py Vector 12 Occ=0.000000D+00 E= 1.376026D+00 - MO Center= 7.7D-09, -4.8D-16, 2.0D-01, r^2= 1.3D+00 + MO Center= 7.7D-09, -1.0D-15, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.564600 1 O px 3 -0.998918 1 O px - 19 -0.654810 3 H s 17 0.654810 2 H s + 17 0.654810 2 H s 19 -0.654810 3 H s 12 0.176801 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.387265D+00 - MO Center= -3.0D-08, 5.0D-15, -4.1D-01, r^2= 1.3D+00 + MO Center= -3.0D-08, 4.0D-14, -4.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.120423 1 O s 2 -1.330055 1 O s 9 -1.058974 1 O pz 17 -0.656839 2 H s 19 -0.656839 3 H s 10 -0.609345 1 O dxx 5 0.597807 1 O pz 15 -0.372375 1 O dzz - 13 -0.306730 1 O dyy 18 -0.235154 3 H s + 13 -0.306730 1 O dyy 16 -0.235154 2 H s Vector 14 Occ=0.000000D+00 E= 2.054049D+00 - MO Center= -1.8D-10, -1.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.8D-10, -1.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.069832D+00 - MO Center= -6.2D-10, 5.1D-17, 1.5D-01, r^2= 6.2D-01 + MO Center= -6.2D-10, -2.0D-15, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.014994 1 O dzz 13 -0.516955 1 O dyy @@ -201722,9 +202602,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.165722800355 0.000000000000 0.000000083765 - 0.000000000000 7.942937631649 0.000000000000 - 0.000000083765 0.000000000000 5.777214831294 + 2.165722799700 0.000000000000 0.000000083768 + 0.000000000000 7.942937630927 0.000000000000 + 0.000000083768 0.000000000000 5.777214831228 Mulliken analysis of the total density -------------------------------------- @@ -201740,17 +202620,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.835750 0.000000 -0.014402 2 2 0 0 -2.516318 0.000000 5.732359 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.539357 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.672750 0.000000 1.935788 NWChem Property Module @@ -201767,17 +202647,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.8357501507 A.U. DMX 0.0000000067 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.8357501507 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.8357501507 A.U. - Dipole moment 2.1242810502 Debye(s) + Dipole moment 2.1242810500 Debye(s) DMX 0.0000000171 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1242810502 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1242810500 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1242810502 DEBYE(S) + Total dipole 2.1242810500 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -201795,8 +202675,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -201810,7 +202690,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 114.0s + Forming initial guess at 221.5s Loading old vectors from job with title : @@ -201818,7 +202698,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 114.0s + Starting SCF solution at 221.5s @@ -201833,99 +202713,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9773701792 6.08D-02 2.93D-02 106.8 - 2 -75.9776395077 1.72D-03 1.05D-03 106.8 - 3 -75.9776399880 1.54D-06 8.93D-07 106.9 - 4 -75.9776399880 3.12D-08 1.29D-08 106.9 + 1 -75.9773701792 6.08D-02 2.93D-02 217.4 + 2 -75.9776395078 1.72D-03 1.05D-03 217.4 + 3 -75.9776399880 1.54D-06 8.93D-07 217.5 + 4 -75.9776399880 3.12D-08 1.29D-08 217.6 Final RHF results ------------------ - Total SCF energy = -75.977639987959 - One-electron energy = -121.293931238210 - Two-electron energy = 37.124057306458 - Nuclear repulsion energy = 8.192233943794 + Total SCF energy = -75.977639987979 + One-electron energy = -121.293931239225 + Two-electron energy = 37.124057306920 + Nuclear repulsion energy = 8.192233944326 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5699 - 2 -1.2802 - 3 -0.6678 - 4 -0.5213 - 5 -0.4838 - 6 0.1776 - 7 0.2763 - 8 0.9724 - 9 1.0382 - 10 1.1576 - 11 1.1738 - 12 1.3667 - 13 1.3901 - 14 2.0524 - 15 2.0836 + 1 -20.5699 + 2 -1.2802 + 3 -0.6678 + 4 -0.5213 + 5 -0.4838 + 6 0.1776 + 7 0.2763 + 8 0.9724 + 9 1.0382 + 10 1.1576 + 11 1.1738 + 12 1.3667 + 13 1.3901 + 14 2.0524 + 15 2.0836 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.280168D+00 - MO Center= -9.7D-09, -2.6D-15, -7.6D-03, r^2= 5.3D-01 + MO Center= -9.7D-09, -3.8D-15, -7.6D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.482724 1 O s 2 0.481763 1 O s + 2 0.481763 1 O s 6 0.482724 1 O s 1 -0.213961 1 O s Vector 3 Occ=2.000000D+00 E=-6.678485D-01 - MO Center= 6.6D-09, 1.2D-14, -9.9D-02, r^2= 9.1D-01 + MO Center= 6.6D-09, 2.7D-15, -9.9D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.481779 1 O px 7 0.318755 1 O px 16 -0.222984 2 H s 18 0.222984 3 H s Vector 4 Occ=2.000000D+00 E=-5.212617D-01 - MO Center= 8.6D-09, 2.9D-14, 1.3D-01, r^2= 7.6D-01 + MO Center= 8.6D-09, -1.8D-14, 1.3D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.560143 1 O pz 9 0.429887 1 O pz 6 0.274951 1 O s Vector 5 Occ=2.000000D+00 E=-4.837668D-01 - MO Center= -1.8D-09, -2.0D-14, 9.6D-02, r^2= 6.0D-01 + MO Center= -1.8D-09, 7.5D-14, 9.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640544 1 O py 8 0.510780 1 O py Vector 6 Occ=0.000000D+00 E= 1.775613D-01 - MO Center= 8.2D-08, -2.0D-14, -4.9D-01, r^2= 2.7D+00 + MO Center= 8.2D-08, 2.6D-15, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.189767 1 O s 19 -0.935561 3 H s - 17 -0.935561 2 H s 9 -0.450196 1 O pz + 6 1.189767 1 O s 17 -0.935561 2 H s + 19 -0.935561 3 H s 9 -0.450196 1 O pz 5 -0.237609 1 O pz Vector 7 Occ=0.000000D+00 E= 2.763128D-01 - MO Center= -9.1D-08, 1.6D-16, -5.2D-01, r^2= 2.8D+00 + MO Center= -9.1D-08, -3.9D-16, -5.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.174856 2 H s 19 -1.174856 3 H s 7 0.820580 1 O px 3 0.356603 1 O px Vector 8 Occ=0.000000D+00 E= 9.724037D-01 - MO Center= 2.2D-07, 2.2D-14, -4.6D-01, r^2= 1.6D+00 + MO Center= 2.2D-07, -1.4D-14, -4.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.844293 3 H s 16 0.844293 2 H s - 19 -0.649175 3 H s 17 -0.649175 2 H s + 16 0.844293 2 H s 18 0.844293 3 H s + 17 -0.649175 2 H s 19 -0.649175 3 H s 6 0.413704 1 O s 2 -0.257482 1 O s 5 0.211824 1 O pz 13 -0.158864 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.038163D+00 - MO Center= -1.8D-07, -1.3D-16, -2.0D-01, r^2= 1.7D+00 + MO Center= -1.8D-07, -5.6D-16, -2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.849002 2 H s 18 -0.849002 3 H s @@ -201934,33 +202814,33 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.203159 1 O px Vector 10 Occ=0.000000D+00 E= 1.157617D+00 - MO Center= 4.9D-09, -2.1D-14, 5.9D-01, r^2= 1.0D+00 + MO Center= 4.9D-09, -5.6D-13, 5.9D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.753073 1 O s 2 -0.866271 1 O s 5 -0.771621 1 O pz 9 0.736145 1 O pz 15 -0.316165 1 O dzz 10 -0.305819 1 O dxx - 13 -0.300099 1 O dyy 19 -0.217716 3 H s - 17 -0.217716 2 H s + 13 -0.300099 1 O dyy 17 -0.217716 2 H s + 19 -0.217716 3 H s Vector 11 Occ=0.000000D+00 E= 1.173838D+00 - MO Center= -1.2D-09, 1.1D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.2D-09, 5.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036563 1 O py 4 -0.962151 1 O py Vector 12 Occ=0.000000D+00 E= 1.366735D+00 - MO Center= 9.3D-09, 1.6D-15, -4.2D-01, r^2= 1.3D+00 + MO Center= 9.3D-09, 4.8D-14, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.160517 1 O s 2 -1.363175 1 O s 9 -0.986774 1 O pz 17 -0.682991 2 H s 19 -0.682991 3 H s 10 -0.597663 1 O dxx 5 0.587535 1 O pz 15 -0.379398 1 O dzz - 13 -0.343556 1 O dyy 18 -0.174392 3 H s + 13 -0.343556 1 O dyy 16 -0.174392 2 H s Vector 13 Occ=0.000000D+00 E= 1.390097D+00 - MO Center= -3.3D-08, -4.8D-16, 2.2D-01, r^2= 1.3D+00 + MO Center= -3.3D-08, -1.4D-15, 2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.601903 1 O px 3 -0.988263 1 O px @@ -201968,13 +202848,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.222841 1 O dxz Vector 14 Occ=0.000000D+00 E= 2.052391D+00 - MO Center= -3.2D-10, -1.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -3.2D-10, -1.5D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.083613D+00 - MO Center= -7.1D-10, 6.8D-16, 1.4D-01, r^2= 6.2D-01 + MO Center= -7.1D-10, -3.3D-15, 1.4D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.005592 1 O dzz 13 -0.594076 1 O dyy @@ -201987,9 +202867,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.851565867253 0.000000000000 0.000000086377 - 0.000000000000 8.021206379119 0.000000000000 - 0.000000086377 0.000000000000 6.169640511866 + 1.851565866667 0.000000000000 0.000000086380 + 0.000000000000 8.021206378102 0.000000000000 + 0.000000086380 0.000000000000 6.169640511436 Mulliken analysis of the total density -------------------------------------- @@ -202005,17 +202885,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.791376 0.000000 0.058622 2 2 0 0 -2.277162 0.000000 6.121738 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.544650 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.808157 0.000000 1.655311 NWChem Property Module @@ -202030,19 +202910,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7913755761 A.U. + Dipole moment 0.7913755760 A.U. DMX 0.0000000084 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7913755761 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7913755760 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7913755761 A.U. + Total dipole 0.7913755760 A.U. - Dipole moment 2.0114912793 Debye(s) + Dipole moment 2.0114912791 Debye(s) DMX 0.0000000213 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0114912793 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0114912791 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0114912793 DEBYE(S) + Total dipole 2.0114912791 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -202060,8 +202940,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -202075,7 +202955,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 114.1s + Forming initial guess at 221.8s Loading old vectors from job with title : @@ -202083,7 +202963,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 114.1s + Starting SCF solution at 221.8s @@ -202098,123 +202978,123 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9698283655 6.26D-02 2.95D-02 107.0 - 2 -75.9701117751 1.86D-03 1.13D-03 107.0 - 3 -75.9701124117 1.58D-06 9.75D-07 107.0 - 4 -75.9701124117 2.31D-08 9.48D-09 107.1 + 1 -75.9698283655 6.26D-02 2.95D-02 217.6 + 2 -75.9701117752 1.86D-03 1.13D-03 217.7 + 3 -75.9701124117 1.58D-06 9.75D-07 217.8 + 4 -75.9701124117 2.31D-08 9.48D-09 217.9 Final RHF results ------------------ - Total SCF energy = -75.970112411701 - One-electron energy = -121.232655941127 - Two-electron energy = 37.116955093052 - Nuclear repulsion energy = 8.145588436374 + Total SCF energy = -75.970112411729 + One-electron energy = -121.232655942410 + Two-electron energy = 37.116955093627 + Nuclear repulsion energy = 8.145588437054 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5654 - 2 -1.2739 - 3 -0.6704 - 4 -0.5099 - 5 -0.4799 - 6 0.1721 - 7 0.2771 - 8 0.9454 - 9 1.0595 - 10 1.1639 - 11 1.1767 - 12 1.3490 - 13 1.4080 - 14 2.0518 - 15 2.0963 + 1 -20.5654 + 2 -1.2739 + 3 -0.6704 + 4 -0.5099 + 5 -0.4799 + 6 0.1721 + 7 0.2771 + 8 0.9454 + 9 1.0595 + 10 1.1639 + 11 1.1767 + 12 1.3490 + 13 1.4080 + 14 2.0518 + 15 2.0963 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.273920D+00 - MO Center= -1.0D-08, -1.8D-15, -1.8D-03, r^2= 5.3D-01 + MO Center= -1.0D-08, -4.7D-15, -1.8D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.484355 1 O s 2 0.481810 1 O s 1 -0.214217 1 O s Vector 3 Occ=2.000000D+00 E=-6.703531D-01 - MO Center= 7.6D-09, 1.2D-14, -9.0D-02, r^2= 9.2D-01 + MO Center= 7.6D-09, 2.7D-15, -9.0D-02, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.478599 1 O px 7 0.318395 1 O px 16 -0.223548 2 H s 18 0.223548 3 H s Vector 4 Occ=2.000000D+00 E=-5.098520D-01 - MO Center= 8.1D-09, 3.3D-14, 1.3D-01, r^2= 7.5D-01 + MO Center= 8.1D-09, -2.2D-14, 1.3D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.566558 1 O pz 9 0.440106 1 O pz 6 0.263719 1 O s Vector 5 Occ=2.000000D+00 E=-4.798635D-01 - MO Center= -1.8D-09, -2.7D-14, 9.2D-02, r^2= 6.0D-01 + MO Center= -1.8D-09, 8.2D-14, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639386 1 O py 8 0.512070 1 O py Vector 6 Occ=0.000000D+00 E= 1.721249D-01 - MO Center= 8.6D-08, -1.9D-14, -4.4D-01, r^2= 2.7D+00 + MO Center= 8.6D-08, 2.3D-15, -4.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.183851 1 O s 19 -0.926183 3 H s - 17 -0.926183 2 H s 9 -0.421318 1 O pz + 6 1.183851 1 O s 17 -0.926183 2 H s + 19 -0.926183 3 H s 9 -0.421318 1 O pz 5 -0.228621 1 O pz Vector 7 Occ=0.000000D+00 E= 2.770857D-01 - MO Center= -9.6D-08, 2.0D-16, -4.8D-01, r^2= 2.9D+00 + MO Center= -9.6D-08, -4.2D-16, -4.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.171154 2 H s 19 -1.171154 3 H s 7 0.833509 1 O px 3 0.354855 1 O px Vector 8 Occ=0.000000D+00 E= 9.453596D-01 - MO Center= 1.5D-07, 2.4D-14, -4.3D-01, r^2= 1.6D+00 + MO Center= 1.5D-07, -1.7D-14, -4.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.839927 3 H s 16 0.839927 2 H s - 19 -0.647419 3 H s 17 -0.647418 2 H s + 16 0.839927 2 H s 18 0.839927 3 H s + 17 -0.647418 2 H s 19 -0.647419 3 H s 6 0.311534 1 O s 2 -0.197020 1 O s 5 0.178504 1 O pz 10 0.171946 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.059482D+00 - MO Center= -1.0D-07, -7.4D-17, -1.9D-01, r^2= 1.7D+00 + MO Center= -1.0D-07, -5.6D-16, -1.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.849121 2 H s 18 -0.849121 3 H s 17 -0.694187 2 H s 19 0.694187 3 H s - 12 0.365446 1 O dxz 3 0.363807 1 O px + 3 0.363807 1 O px 12 0.365446 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.163893D+00 - MO Center= 5.9D-09, -1.4D-14, 5.8D-01, r^2= 1.0D+00 + MO Center= 5.9D-09, -6.7D-13, 5.8D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.690274 1 O s 2 -0.834085 1 O s 5 -0.788178 1 O pz 9 0.764773 1 O pz 15 -0.304100 1 O dzz 10 -0.291304 1 O dxx - 13 -0.290156 1 O dyy 19 -0.219926 3 H s - 17 -0.219926 2 H s + 13 -0.290156 1 O dyy 17 -0.219926 2 H s + 19 -0.219926 3 H s Vector 11 Occ=0.000000D+00 E= 1.176653D+00 - MO Center= -1.3D-09, 7.3D-15, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.3D-09, 5.9D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035973 1 O py 4 -0.962921 1 O py Vector 12 Occ=0.000000D+00 E= 1.349017D+00 - MO Center= -2.7D-09, -3.0D-15, -4.1D-01, r^2= 1.4D+00 + MO Center= -2.7D-09, 5.8D-14, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.184825 1 O s 2 -1.389465 1 O s @@ -202224,22 +203104,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.372930 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.408022D+00 - MO Center= -2.2D-08, -5.4D-16, 2.5D-01, r^2= 1.2D+00 + MO Center= -2.2D-08, -1.6D-15, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.637175 1 O px 3 -0.971495 1 O px 17 0.605385 2 H s 19 -0.605385 3 H s - 12 0.277595 1 O dxz 18 -0.180665 3 H s - 16 0.180665 2 H s + 12 0.277595 1 O dxz 16 0.180665 2 H s + 18 -0.180665 3 H s Vector 14 Occ=0.000000D+00 E= 2.051795D+00 - MO Center= -4.4D-10, -1.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -4.4D-10, -1.5D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.096270D+00 - MO Center= -8.2D-10, 1.1D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -8.2D-10, -4.6D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.989841 1 O dzz 13 -0.657950 1 O dyy @@ -202252,9 +203132,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.562014069596 0.000000000000 0.000000088853 - 0.000000000000 8.136973987821 0.000000000000 - 0.000000088853 0.000000000000 6.574959918225 + 1.562014069076 0.000000000000 0.000000088856 + 0.000000000000 8.136973986483 0.000000000000 + 0.000000088856 0.000000000000 6.574959917407 Mulliken analysis of the total density -------------------------------------- @@ -202273,14 +203153,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.744599 0.000000 0.131646 2 2 0 0 -2.031636 0.000000 6.523910 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.554467 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.938320 0.000000 1.397893 NWChem Property Module @@ -202297,17 +203177,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7445993730 A.U. DMX 0.0000000103 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7445993730 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7445993730 A.U. - Dipole moment 1.8925971317 Debye(s) + Dipole moment 1.8925971315 Debye(s) DMX 0.0000000261 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8925971317 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8925971315 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8925971317 DEBYE(S) + Total dipole 1.8925971315 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -202325,8 +203205,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -202340,7 +203220,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 114.3s + Forming initial guess at 222.1s Loading old vectors from job with title : @@ -202348,7 +203228,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 114.3s + Starting SCF solution at 222.1s @@ -202363,98 +203243,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9601534235 6.50D-02 3.00D-02 107.1 - 2 -75.9604642682 2.08D-03 1.26D-03 107.1 - 3 -75.9604651016 1.80D-06 1.05D-06 107.2 - 4 -75.9604651016 2.17D-08 9.57D-09 107.2 + 1 -75.9601534235 6.50D-02 3.00D-02 217.9 + 2 -75.9604642683 2.08D-03 1.26D-03 218.0 + 3 -75.9604651017 1.80D-06 1.05D-06 218.1 + 4 -75.9604651017 2.17D-08 9.57D-09 218.2 Final RHF results ------------------ - Total SCF energy = -75.960465101643 - One-electron energy = -121.139860656333 - Two-electron energy = 37.098203643211 - Nuclear repulsion energy = 8.081191911479 + Total SCF energy = -75.960465101684 + One-electron energy = -121.139860657891 + Two-electron energy = 37.098203643900 + Nuclear repulsion energy = 8.081191912308 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5608 - 2 -1.2667 - 3 -0.6704 - 4 -0.4984 - 5 -0.4755 - 6 0.1649 - 7 0.2772 - 8 0.9198 - 9 1.0772 - 10 1.1701 - 11 1.1798 - 12 1.3334 - 13 1.4309 - 14 2.0524 - 15 2.1077 + 1 -20.5608 + 2 -1.2667 + 3 -0.6704 + 4 -0.4984 + 5 -0.4755 + 6 0.1649 + 7 0.2772 + 8 0.9198 + 9 1.0772 + 10 1.1701 + 11 1.1798 + 12 1.3334 + 13 1.4309 + 14 2.0524 + 15 2.1077 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.266652D+00 - MO Center= -1.1D-08, -7.7D-16, 4.3D-03, r^2= 5.4D-01 + MO Center= -1.1D-08, -5.9D-15, 4.3D-03, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.486482 1 O s 2 0.481730 1 O s 1 -0.214474 1 O s Vector 3 Occ=2.000000D+00 E=-6.703568D-01 - MO Center= 8.4D-09, 1.2D-14, -7.9D-02, r^2= 9.3D-01 + MO Center= 8.4D-09, 2.7D-15, -7.9D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.475104 1 O px 7 0.318870 1 O px 16 -0.223672 2 H s 18 0.223672 3 H s Vector 4 Occ=2.000000D+00 E=-4.984439D-01 - MO Center= 7.6D-09, 3.8D-14, 1.2D-01, r^2= 7.4D-01 + MO Center= 7.6D-09, -2.8D-14, 1.2D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.572820 1 O pz 9 0.450404 1 O pz 6 0.250955 1 O s Vector 5 Occ=2.000000D+00 E=-4.754930D-01 - MO Center= -1.9D-09, -3.6D-14, 8.8D-02, r^2= 6.0D-01 + MO Center= -1.9D-09, 9.2D-14, 8.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638190 1 O py 8 0.513400 1 O py Vector 6 Occ=0.000000D+00 E= 1.649320D-01 - MO Center= 9.0D-08, -1.8D-14, -3.9D-01, r^2= 2.8D+00 + MO Center= 9.0D-08, 2.2D-15, -3.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.171229 1 O s 19 -0.912474 3 H s - 17 -0.912474 2 H s 9 -0.390822 1 O pz + 6 1.171229 1 O s 17 -0.912474 2 H s + 19 -0.912474 3 H s 9 -0.390822 1 O pz 5 -0.219041 1 O pz Vector 7 Occ=0.000000D+00 E= 2.771979D-01 - MO Center= -1.0D-07, 2.4D-16, -4.4D-01, r^2= 3.0D+00 + MO Center= -1.0D-07, -4.6D-16, -4.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.165344 2 H s 19 -1.165344 3 H s 7 0.844770 1 O px 3 0.353700 1 O px Vector 8 Occ=0.000000D+00 E= 9.197824D-01 - MO Center= 1.2D-07, 2.5D-14, -4.0D-01, r^2= 1.7D+00 + MO Center= 1.2D-07, -2.0D-14, -4.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.833317 3 H s 16 0.833317 2 H s - 19 -0.654171 3 H s 17 -0.654170 2 H s + 16 0.833317 2 H s 18 0.833317 3 H s + 17 -0.654170 2 H s 19 -0.654171 3 H s 6 0.244732 1 O s 10 0.189063 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.077239D+00 - MO Center= -7.0D-08, -2.5D-17, -1.8D-01, r^2= 1.7D+00 + MO Center= -7.0D-08, -5.5D-16, -1.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.845483 2 H s 18 -0.845483 3 H s @@ -202462,23 +203342,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.424492 1 O px 12 0.351562 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.170135D+00 - MO Center= 6.4D-09, 3.4D-15, 5.6D-01, r^2= 1.0D+00 + MO Center= 6.4D-09, -8.3D-13, 5.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.620209 1 O s 5 -0.805489 1 O pz 2 -0.798490 1 O s 9 0.792866 1 O pz 15 -0.291070 1 O dzz 13 -0.278691 1 O dyy - 10 -0.276148 1 O dxx 19 -0.219086 3 H s - 17 -0.219086 2 H s + 10 -0.276148 1 O dxx 17 -0.219086 2 H s + 19 -0.219086 3 H s Vector 11 Occ=0.000000D+00 E= 1.179781D+00 - MO Center= -1.3D-09, -4.1D-15, 9.8D-02, r^2= 1.1D+00 + MO Center= -1.3D-09, 7.4D-13, 9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035359 1 O py 4 -0.963714 1 O py Vector 12 Occ=0.000000D+00 E= 1.333429D+00 - MO Center= -9.0D-09, -1.0D-14, -4.1D-01, r^2= 1.4D+00 + MO Center= -9.0D-09, 7.2D-14, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.197470 1 O s 2 -1.410425 1 O s @@ -202488,22 +203368,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.396310 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.430930D+00 - MO Center= -1.6D-08, -6.8D-16, 2.7D-01, r^2= 1.2D+00 + MO Center= -1.6D-08, -2.0D-15, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.667131 1 O px 3 -0.948624 1 O px 17 0.569507 2 H s 19 -0.569507 3 H s - 12 0.337803 1 O dxz 18 -0.242669 3 H s - 16 0.242669 2 H s + 12 0.337803 1 O dxz 16 0.242669 2 H s + 18 -0.242669 3 H s Vector 14 Occ=0.000000D+00 E= 2.052383D+00 - MO Center= -5.4D-10, -1.1D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -5.4D-10, -1.4D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.107671D+00 - MO Center= -9.4D-10, 1.8D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -9.4D-10, -4.5D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.971022 1 O dzz 13 -0.709445 1 O dyy @@ -202516,9 +203396,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.297067407384 0.000000000000 0.000000091193 - 0.000000000000 8.290240457755 0.000000000000 - 0.000000091193 0.000000000000 6.993173050372 + 1.297067406927 0.000000000000 0.000000091195 + 0.000000000000 8.290240456070 0.000000000000 + 0.000000091195 0.000000000000 6.993173049143 Mulliken analysis of the total density -------------------------------------- @@ -202537,14 +203417,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.695126 0.000000 0.204670 2 2 0 0 -1.778058 0.000000 6.938876 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.568608 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.062783 0.000000 1.163534 NWChem Property Module @@ -202561,17 +203441,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.6951256804 A.U. DMX 0.0000000124 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.6951256804 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.6951256804 A.U. - Dipole moment 1.7668465978 Debye(s) + Dipole moment 1.7668465977 Debye(s) DMX 0.0000000315 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7668465978 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.7668465977 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7668465978 DEBYE(S) + Total dipole 1.7668465977 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -202589,8 +203469,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -202604,7 +203484,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 114.4s + Forming initial guess at 222.4s Loading old vectors from job with title : @@ -202612,7 +203492,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 114.4s + Starting SCF solution at 222.4s @@ -202627,98 +203507,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9485605626 6.77D-02 3.05D-02 107.2 - 2 -75.9489099569 2.47D-03 1.46D-03 107.3 - 3 -75.9489111049 3.05D-06 1.47D-06 107.3 - 4 -75.9489111049 3.27D-08 1.60D-08 107.3 + 1 -75.9485605626 6.77D-02 3.05D-02 218.2 + 2 -75.9489099570 2.47D-03 1.46D-03 218.3 + 3 -75.9489111049 3.05D-06 1.47D-06 218.4 + 4 -75.9489111049 3.27D-08 1.60D-08 218.4 Final RHF results ------------------ - Total SCF energy = -75.948911104880 - One-electron energy = -121.018052202150 - Two-electron energy = 37.068975474644 - Nuclear repulsion energy = 8.000165622626 + Total SCF energy = -75.948911104911 + One-electron energy = -121.018052203749 + Two-electron energy = 37.068975475386 + Nuclear repulsion energy = 8.000165623451 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5560 - 2 -1.2584 - 3 -0.6679 - 4 -0.4872 - 5 -0.4706 - 6 0.1561 - 7 0.2767 - 8 0.8969 - 9 1.0899 - 10 1.1763 - 11 1.1833 - 12 1.3194 - 13 1.4595 - 14 2.0542 - 15 2.1179 + 1 -20.5560 + 2 -1.2584 + 3 -0.6679 + 4 -0.4872 + 5 -0.4706 + 6 0.1561 + 7 0.2767 + 8 0.8969 + 9 1.0899 + 10 1.1763 + 11 1.1833 + 12 1.3194 + 13 1.4595 + 14 2.0542 + 15 2.1179 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.258397D+00 - MO Center= -1.1D-08, 4.2D-16, 1.0D-02, r^2= 5.4D-01 + MO Center= -1.1D-08, -7.2D-15, 1.0D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.489060 1 O s 2 0.481516 1 O s 1 -0.214732 1 O s Vector 3 Occ=2.000000D+00 E=-6.678520D-01 - MO Center= 9.1D-09, 1.2D-14, -6.8D-02, r^2= 9.5D-01 + MO Center= 9.1D-09, 2.7D-15, -6.8D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.471197 1 O px 7 0.320069 1 O px 16 -0.223403 2 H s 18 0.223403 3 H s Vector 4 Occ=2.000000D+00 E=-4.871892D-01 - MO Center= 7.0D-09, 4.7D-14, 1.2D-01, r^2= 7.4D-01 + MO Center= 7.0D-09, -3.9D-14, 1.2D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.579000 1 O pz 9 0.460688 1 O pz 6 0.236504 1 O s Vector 5 Occ=2.000000D+00 E=-4.706250D-01 - MO Center= -2.0D-09, -5.0D-14, 8.4D-02, r^2= 6.1D-01 + MO Center= -2.0D-09, 1.1D-13, 8.4D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636948 1 O py 8 0.514778 1 O py Vector 6 Occ=0.000000D+00 E= 1.560506D-01 - MO Center= 9.3D-08, -1.7D-14, -3.4D-01, r^2= 2.8D+00 + MO Center= 9.3D-08, 2.2D-15, -3.4D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.152525 1 O s 19 -0.895109 3 H s - 17 -0.895109 2 H s 9 -0.358843 1 O pz + 6 1.152525 1 O s 17 -0.895109 2 H s + 19 -0.895109 3 H s 9 -0.358843 1 O pz 5 -0.208509 1 O pz Vector 7 Occ=0.000000D+00 E= 2.767437D-01 - MO Center= -1.0D-07, 3.0D-16, -4.0D-01, r^2= 3.1D+00 + MO Center= -1.0D-07, -5.3D-16, -4.0D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.157259 2 H s 19 -1.157259 3 H s 7 0.854256 1 O px 3 0.353260 1 O px Vector 8 Occ=0.000000D+00 E= 8.969170D-01 - MO Center= 1.1D-07, 2.8D-14, -3.6D-01, r^2= 1.8D+00 + MO Center= 1.1D-07, -2.4D-14, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.826116 3 H s 16 0.826116 2 H s - 19 -0.667754 3 H s 17 -0.667754 2 H s + 16 0.826116 2 H s 18 0.826116 3 H s + 17 -0.667754 2 H s 19 -0.667754 3 H s 6 0.207383 1 O s 10 0.201014 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.089885D+00 - MO Center= -5.5D-08, 2.1D-17, -1.7D-01, r^2= 1.8D+00 + MO Center= -5.5D-08, -5.3D-16, -1.7D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.838190 2 H s 18 -0.838190 3 H s @@ -202726,48 +203606,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.482603 1 O px 12 0.326913 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.176315D+00 - MO Center= 6.3D-09, 4.0D-14, 5.4D-01, r^2= 1.1D+00 + MO Center= 6.3D-09, -1.1D-12, 5.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.544187 1 O s 5 -0.822999 1 O pz 9 0.820145 1 O pz 2 -0.760119 1 O s 15 -0.277109 1 O dzz 13 -0.265974 1 O dyy - 10 -0.260650 1 O dxx 19 -0.215814 3 H s - 17 -0.215814 2 H s + 10 -0.260650 1 O dxx 17 -0.215814 2 H s + 19 -0.215814 3 H s Vector 11 Occ=0.000000D+00 E= 1.183262D+00 - MO Center= -1.4D-09, -3.1D-14, 9.4D-02, r^2= 1.1D+00 + MO Center= -1.4D-09, 9.7D-13, 9.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034717 1 O py 4 -0.964535 1 O py Vector 12 Occ=0.000000D+00 E= 1.319413D+00 - MO Center= -1.4D-08, -2.1D-14, -3.9D-01, r^2= 1.5D+00 + MO Center= -1.4D-08, 9.2D-14, -3.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.201541 1 O s 2 -1.427380 1 O s 9 -0.773381 1 O pz 17 -0.706174 2 H s 19 -0.706174 3 H s 10 -0.566182 1 O dxx - 5 0.524585 1 O pz 15 -0.415385 1 O dzz - 13 -0.415100 1 O dyy + 5 0.524585 1 O pz 13 -0.415100 1 O dyy + 15 -0.415385 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.459525D+00 - MO Center= -1.2D-08, -2.6D-16, 2.9D-01, r^2= 1.2D+00 + MO Center= -1.2D-08, -2.2D-15, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.689284 1 O px 3 -0.921785 1 O px 17 0.528943 2 H s 19 -0.528943 3 H s - 12 0.398000 1 O dxz 18 -0.307709 3 H s - 16 0.307709 2 H s + 12 0.398000 1 O dxz 16 0.307709 2 H s + 18 -0.307709 3 H s Vector 14 Occ=0.000000D+00 E= 2.054245D+00 - MO Center= -6.3D-10, -1.1D-14, 9.6D-02, r^2= 6.1D-01 + MO Center= -6.3D-10, -1.4D-15, 9.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.117950D+00 - MO Center= -1.1D-09, 2.5D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.1D-09, -6.1D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.951620 1 O dzz 13 -0.750095 1 O dyy @@ -202780,9 +203660,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.056725880617 0.000000000000 0.000000093396 - 0.000000000000 8.481005788922 0.000000000000 - 0.000000093396 0.000000000000 7.424279908305 + 1.056725879830 0.000000000000 0.000000093398 + 0.000000000000 8.481005787221 0.000000000000 + 0.000000093398 0.000000000000 7.424279907391 Mulliken analysis of the total density -------------------------------------- @@ -202798,17 +203678,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.642652 0.000000 0.277694 2 2 0 0 -1.514753 0.000000 7.366636 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.586773 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.181045 0.000000 0.952235 NWChem Property Module @@ -202823,19 +203703,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6426519858 A.U. + Dipole moment 0.6426519857 A.U. DMX 0.0000000147 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6426519858 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6426519857 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6426519858 A.U. + Total dipole 0.6426519857 A.U. - Dipole moment 1.6334707618 Debye(s) + Dipole moment 1.6334707614 Debye(s) DMX 0.0000000375 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.6334707618 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.6334707614 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6334707618 DEBYE(S) + Total dipole 1.6334707614 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -202853,8 +203733,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -202868,7 +203748,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 114.6s + Forming initial guess at 222.7s Loading old vectors from job with title : @@ -202876,7 +203756,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 114.6s + Starting SCF solution at 222.7s @@ -202891,99 +203771,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9352810512 7.04D-02 3.09D-02 107.4 - 2 -75.9356779924 2.75D-03 1.62D-03 107.4 - 3 -75.9356795392 4.05D-06 2.07D-06 107.5 - 4 -75.9356795392 5.72D-08 2.96D-08 107.5 + 1 -75.9352810512 7.04D-02 3.09D-02 218.5 + 2 -75.9356779924 2.75D-03 1.62D-03 218.6 + 3 -75.9356795392 4.05D-06 2.07D-06 218.7 + 4 -75.9356795392 5.72D-08 2.96D-08 218.7 Final RHF results ------------------ - Total SCF energy = -75.935679539162 - One-electron energy = -120.870148629543 - Two-electron energy = 37.030541324207 - Nuclear repulsion energy = 7.903927766174 + Total SCF energy = -75.935679539203 + One-electron energy = -120.870148631362 + Two-electron energy = 37.030541325042 + Nuclear repulsion energy = 7.903927767118 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5509 - 2 -1.2492 - 3 -0.6629 - 4 -0.4762 - 5 -0.4652 - 6 0.1456 - 7 0.2758 - 8 0.8775 - 9 1.0965 - 10 1.1824 - 11 1.1871 - 12 1.3066 - 13 1.4937 - 14 2.0574 - 15 2.1274 + 1 -20.5509 + 2 -1.2492 + 3 -0.6629 + 4 -0.4762 + 5 -0.4652 + 6 0.1456 + 7 0.2758 + 8 0.8775 + 9 1.0965 + 10 1.1824 + 11 1.1871 + 12 1.3066 + 13 1.4937 + 14 2.0574 + 15 2.1274 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.249211D+00 - MO Center= -1.1D-08, 2.3D-15, 1.6D-02, r^2= 5.4D-01 + MO Center= -1.1D-08, -9.3D-15, 1.6D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.492053 1 O s 2 0.481166 1 O s 1 -0.214990 1 O s Vector 3 Occ=2.000000D+00 E=-6.629023D-01 - MO Center= 9.6D-09, 1.2D-14, -5.7D-02, r^2= 9.8D-01 + MO Center= 9.6D-09, 2.6D-15, -5.7D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.466799 1 O px 7 0.321824 1 O px 16 -0.222796 2 H s 18 0.222796 3 H s Vector 4 Occ=2.000000D+00 E=-4.762340D-01 - MO Center= 6.4D-09, 6.5D-14, 1.2D-01, r^2= 7.3D-01 + MO Center= 6.4D-09, -5.9D-14, 1.2D-01, r^2= 7.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.585152 1 O pz 9 0.470840 1 O pz 6 0.220217 1 O s Vector 5 Occ=2.000000D+00 E=-4.652435D-01 - MO Center= -2.1D-09, -7.5D-14, 8.0D-02, r^2= 6.1D-01 + MO Center= -2.1D-09, 1.4D-13, 8.0D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635659 1 O py 8 0.516203 1 O py Vector 6 Occ=0.000000D+00 E= 1.456168D-01 - MO Center= 9.5D-08, -1.6D-14, -2.9D-01, r^2= 2.8D+00 + MO Center= 9.5D-08, 2.4D-15, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.128504 1 O s 19 -0.874933 3 H s - 17 -0.874933 2 H s 9 -0.325520 1 O pz - 5 -0.196677 1 O pz 18 -0.150118 3 H s - 16 -0.150118 2 H s + 6 1.128504 1 O s 17 -0.874933 2 H s + 19 -0.874933 3 H s 9 -0.325520 1 O pz + 5 -0.196677 1 O pz 16 -0.150118 2 H s + 18 -0.150118 3 H s Vector 7 Occ=0.000000D+00 E= 2.758053D-01 - MO Center= -1.1D-07, 4.1D-16, -3.5D-01, r^2= 3.2D+00 + MO Center= -1.1D-07, -6.5D-16, -3.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.146761 2 H s 19 -1.146760 3 H s 7 0.861864 1 O px 3 0.353626 1 O px Vector 8 Occ=0.000000D+00 E= 8.774640D-01 - MO Center= 1.0D-07, 3.2D-14, -3.2D-01, r^2= 1.9D+00 + MO Center= 1.0D-07, -2.9D-14, -3.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.819415 3 H s 16 0.819415 2 H s - 19 -0.686092 3 H s 17 -0.686092 2 H s + 16 0.819415 2 H s 18 0.819415 3 H s + 17 -0.686092 2 H s 19 -0.686092 3 H s 10 0.209310 1 O dxx 6 0.192860 1 O s Vector 9 Occ=0.000000D+00 E= 1.096530D+00 - MO Center= -4.6D-08, 7.5D-17, -1.6D-01, r^2= 1.8D+00 + MO Center= -4.6D-08, -5.1D-16, -1.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.828809 2 H s 18 -0.828809 3 H s @@ -202991,7 +203871,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.531915 1 O px 12 0.293221 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.182415D+00 - MO Center= 5.5D-09, 1.5D-13, 5.2D-01, r^2= 1.1D+00 + MO Center= 5.5D-09, -1.5D-12, 5.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.463115 1 O s 9 0.846406 1 O pz @@ -203001,13 +203881,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.210525 3 H s Vector 11 Occ=0.000000D+00 E= 1.187129D+00 - MO Center= -1.5D-09, -1.2D-13, 8.9D-02, r^2= 1.1D+00 + MO Center= -1.5D-09, 1.4D-12, 8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034046 1 O py 4 -0.965386 1 O py Vector 12 Occ=0.000000D+00 E= 1.306611D+00 - MO Center= -1.8D-08, -4.2D-14, -3.8D-01, r^2= 1.5D+00 + MO Center= -1.8D-08, 1.2D-13, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.199095 1 O s 2 -1.441295 1 O s @@ -203017,22 +203897,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.427785 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.493672D+00 - MO Center= -7.3D-09, -5.3D-16, 3.0D-01, r^2= 1.2D+00 + MO Center= -7.3D-09, -2.8D-15, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.703575 1 O px 3 -0.895162 1 O px 17 0.487319 2 H s 19 -0.487319 3 H s - 12 0.451549 1 O dxz 18 -0.370794 3 H s - 16 0.370794 2 H s + 12 0.451549 1 O dxz 16 0.370794 2 H s + 18 -0.370794 3 H s Vector 14 Occ=0.000000D+00 E= 2.057427D+00 - MO Center= -7.2D-10, -1.0D-14, 9.1D-02, r^2= 6.1D-01 + MO Center= -7.2D-10, -1.5D-15, 9.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.127352D+00 - MO Center= -1.2D-09, 4.2D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.2D-09, -7.9D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.933274 1 O dzz 13 -0.781702 1 O dyy @@ -203044,9 +203924,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.840989489295 0.000000000000 0.000000095463 - 0.000000000000 8.709269981321 0.000000000000 - 0.000000095463 0.000000000000 7.868280492026 + 0.840989488607 0.000000000000 0.000000095465 + 0.000000000000 8.709269979283 0.000000000000 + 0.000000095465 0.000000000000 7.868280490676 Mulliken analysis of the total density -------------------------------------- @@ -203062,17 +203942,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.586896 0.000000 0.350718 2 2 0 0 -1.240229 0.000000 7.807189 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.608577 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.292561 0.000000 0.763994 NWChem Property Module @@ -203087,19 +203967,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5868957949 A.U. + Dipole moment 0.5868957947 A.U. DMX 0.0000000174 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5868957949 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5868957947 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5868957949 A.U. + Total dipole 0.5868957947 A.U. - Dipole moment 1.4917515891 Debye(s) + Dipole moment 1.4917515887 Debye(s) DMX 0.0000000441 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4917515891 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.4917515887 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4917515891 DEBYE(S) + Total dipole 1.4917515887 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -203117,8 +203997,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -203132,7 +204012,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 114.7s + Forming initial guess at 222.9s Loading old vectors from job with title : @@ -203140,7 +204020,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 114.7s + Starting SCF solution at 222.9s @@ -203155,99 +204035,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9205580572 7.30D-02 3.32D-02 107.5 - 2 -75.9210095982 3.18D-03 1.84D-03 107.6 - 3 -75.9210117272 5.86D-06 3.22D-06 107.6 - 4 -75.9210117272 3.38D-08 2.04D-08 107.6 + 1 -75.9205580572 7.30D-02 3.32D-02 218.8 + 2 -75.9210095982 3.18D-03 1.84D-03 218.8 + 3 -75.9210117273 5.86D-06 3.22D-06 218.9 + 4 -75.9210117273 3.38D-08 2.04D-08 219.0 Final RHF results ------------------ - Total SCF energy = -75.921011727241 - One-electron energy = -120.699286362308 - Two-electron energy = 36.984158001556 - Nuclear repulsion energy = 7.794116633511 + Total SCF energy = -75.921011727295 + One-electron energy = -120.699286364344 + Two-electron energy = 36.984158002479 + Nuclear repulsion energy = 7.794116634570 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5456 - 2 -1.2392 - 3 -0.6556 - 4 -0.4657 - 5 -0.4594 - 6 0.1338 - 7 0.2744 - 8 0.8617 - 9 1.0971 - 10 1.1884 - 11 1.1914 - 12 1.2948 - 13 1.5322 - 14 2.0619 - 15 2.1361 + 1 -20.5456 + 2 -1.2392 + 3 -0.6556 + 4 -0.4657 + 5 -0.4594 + 6 0.1338 + 7 0.2744 + 8 0.8617 + 9 1.0971 + 10 1.1884 + 11 1.1914 + 12 1.2948 + 13 1.5322 + 14 2.0619 + 15 2.1361 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.239172D+00 - MO Center= -1.1D-08, 5.8D-15, 2.2D-02, r^2= 5.5D-01 + MO Center= -1.1D-08, -1.3D-14, 2.2D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.495439 1 O s 2 0.480687 1 O s 1 -0.215252 1 O s Vector 3 Occ=2.000000D+00 E=-6.556373D-01 - MO Center= 1.0D-08, 1.2D-14, -4.6D-02, r^2= 1.0D+00 + MO Center= 1.0D-08, 2.6D-15, -4.6D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.461853 1 O px 7 0.323917 1 O px 16 -0.221916 2 H s 18 0.221916 3 H s Vector 4 Occ=2.000000D+00 E=-4.657165D-01 - MO Center= 5.6D-09, 1.1D-13, 1.1D-01, r^2= 7.2D-01 + MO Center= 5.6D-09, -1.1D-13, 1.1D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.591309 1 O pz 9 0.480722 1 O pz 6 0.201949 1 O s Vector 5 Occ=2.000000D+00 E=-4.593541D-01 - MO Center= -2.1D-09, -1.3D-13, 7.6D-02, r^2= 6.1D-01 + MO Center= -2.1D-09, 2.0D-13, 7.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.634326 1 O py 8 0.517670 1 O py Vector 6 Occ=0.000000D+00 E= 1.338309D-01 - MO Center= 9.7D-08, -1.5D-14, -2.5D-01, r^2= 2.8D+00 + MO Center= 9.7D-08, 3.5D-15, -2.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.100020 1 O s 19 -0.852887 3 H s - 17 -0.852887 2 H s 9 -0.290981 1 O pz - 5 -0.183207 1 O pz 18 -0.162942 3 H s - 16 -0.162942 2 H s + 6 1.100020 1 O s 17 -0.852887 2 H s + 19 -0.852887 3 H s 9 -0.290981 1 O pz + 5 -0.183207 1 O pz 16 -0.162942 2 H s + 18 -0.162942 3 H s Vector 7 Occ=0.000000D+00 E= 2.744476D-01 - MO Center= -1.1D-07, 6.2D-16, -3.0D-01, r^2= 3.2D+00 + MO Center= -1.1D-07, -8.8D-16, -3.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.133743 2 H s 19 -1.133743 3 H s 7 0.867509 1 O px 3 0.354855 1 O px Vector 8 Occ=0.000000D+00 E= 8.617011D-01 - MO Center= 1.0D-07, 4.2D-14, -2.8D-01, r^2= 2.0D+00 + MO Center= 1.0D-07, -4.1D-14, -2.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.813878 3 H s 16 0.813878 2 H s - 19 -0.707224 3 H s 17 -0.707224 2 H s + 16 0.813878 2 H s 18 0.813878 3 H s + 17 -0.707224 2 H s 19 -0.707224 3 H s 10 0.215021 1 O dxx 6 0.195232 1 O s Vector 9 Occ=0.000000D+00 E= 1.097064D+00 - MO Center= -4.1D-08, 1.5D-16, -1.4D-01, r^2= 1.8D+00 + MO Center= -4.1D-08, -5.2D-16, -1.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.819626 2 H s 18 -0.819626 3 H s @@ -203256,7 +204136,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.181824 1 O px Vector 10 Occ=0.000000D+00 E= 1.188427D+00 - MO Center= 4.3D-09, 5.3D-13, 5.0D-01, r^2= 1.1D+00 + MO Center= 4.3D-09, -2.5D-12, 5.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.377624 1 O s 9 0.871495 1 O pz @@ -203266,13 +204146,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.203492 3 H s Vector 11 Occ=0.000000D+00 E= 1.191398D+00 - MO Center= -1.5D-09, -4.6D-13, 8.4D-02, r^2= 1.1D+00 + MO Center= -1.5D-09, 2.3D-12, 8.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.033348 1 O py 4 -0.966263 1 O py Vector 12 Occ=0.000000D+00 E= 1.294833D+00 - MO Center= -2.0D-08, -8.7D-14, -3.6D-01, r^2= 1.5D+00 + MO Center= -2.0D-08, 1.9D-13, -3.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.191482 1 O s 2 -1.452833 1 O s @@ -203282,22 +204162,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.439367 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.532218D+00 - MO Center= -3.5D-09, 3.9D-16, 3.1D-01, r^2= 1.2D+00 + MO Center= -3.5D-09, -4.4D-15, 3.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.712494 1 O px 3 -0.873583 1 O px 12 0.491818 1 O dxz 17 0.447883 2 H s - 19 -0.447882 3 H s 18 -0.428386 3 H s - 16 0.428386 2 H s + 19 -0.447882 3 H s 16 0.428386 2 H s + 18 -0.428386 3 H s Vector 14 Occ=0.000000D+00 E= 2.061928D+00 - MO Center= -8.1D-10, -1.0D-14, 8.6D-02, r^2= 6.1D-01 + MO Center= -8.1D-10, -7.3D-16, 8.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.136133D+00 - MO Center= -1.3D-09, 6.9D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.3D-09, -1.0D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.916908 1 O dzz 13 -0.806010 1 O dyy @@ -203309,9 +204189,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.649858233419 0.000000000000 0.000000097393 - 0.000000000000 8.975033034953 0.000000000000 - 0.000000097393 0.000000000000 8.325174801534 + 0.649858232825 0.000000000000 0.000000097395 + 0.000000000000 8.975033032551 0.000000000000 + 0.000000097395 0.000000000000 8.325174799725 Mulliken analysis of the total density -------------------------------------- @@ -203327,17 +204207,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.527621 0.000000 0.423742 2 2 0 0 -0.953419 0.000000 8.260536 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.633572 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.396753 0.000000 0.598812 NWChem Property Module @@ -203352,19 +204232,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5276208418 A.U. + Dipole moment 0.5276208416 A.U. DMX 0.0000000203 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5276208418 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5276208416 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5276208418 A.U. + Total dipole 0.5276208416 A.U. - Dipole moment 1.3410885477 Debye(s) + Dipole moment 1.3410885473 Debye(s) DMX 0.0000000515 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3410885477 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.3410885473 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3410885477 DEBYE(S) + Total dipole 1.3410885473 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -203382,8 +204262,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -203397,7 +204277,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 114.9s + Forming initial guess at 223.2s Loading old vectors from job with title : @@ -203405,7 +204285,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 114.9s + Starting SCF solution at 223.2s @@ -203420,57 +204300,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8252462552 8.78D-01 4.68D-01 107.7 - 2 -75.8925199264 3.87D-01 1.99D-01 107.7 - 3 -75.9031003248 1.76D-01 7.99D-02 107.7 - 4 -75.9055943542 8.22D-03 4.20D-03 107.7 - 5 -75.9056019425 5.51D-05 2.52D-05 107.8 - 6 -75.9056019428 2.46D-08 9.72D-09 107.8 + 1 -75.8252462551 8.78D-01 4.68D-01 219.1 + 2 -75.8925199264 3.87D-01 1.99D-01 219.1 + 3 -75.9031003248 1.76D-01 7.99D-02 219.1 + 4 -75.9055943541 8.22D-03 4.20D-03 219.2 + 5 -75.9056019425 5.51D-05 2.52D-05 219.3 + 6 -75.9056019428 2.46D-08 9.72D-09 219.4 Final RHF results ------------------ - Total SCF energy = -75.905601942848 - One-electron energy = -119.712418588781 - Two-electron energy = 36.308029601786 - Nuclear repulsion energy = 7.498787044147 + Total SCF energy = -75.905601942814 + One-electron energy = -119.712418587166 + Two-electron energy = 36.308029601079 + Nuclear repulsion energy = 7.498787043273 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6199 - 2 -1.2782 - 3 -0.5969 - 4 -0.5484 - 5 -0.5048 - 6 0.1416 - 7 0.2086 - 8 0.9130 - 9 0.9561 - 10 1.0905 - 11 1.1553 - 12 1.2974 - 13 1.5004 - 14 2.0665 - 15 2.0696 + 1 -20.6199 + 2 -1.2782 + 3 -0.5969 + 4 -0.5484 + 5 -0.5048 + 6 0.1416 + 7 0.2086 + 8 0.9130 + 9 0.9561 + 10 1.0905 + 11 1.1553 + 12 1.2974 + 13 1.5004 + 14 2.0665 + 15 2.0696 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.278160D+00 - MO Center= -3.5D-09, 4.6D-14, -5.1D-03, r^2= 5.3D-01 + MO Center= -3.5D-09, -4.3D-14, -5.1D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.501793 1 O s 2 0.485981 1 O s 1 -0.215302 1 O s Vector 3 Occ=2.000000D+00 E=-5.968568D-01 - MO Center= -1.1D-08, 1.0D-13, -8.2D-02, r^2= 1.0D+00 + MO Center= -1.1D-08, -8.7D-14, -8.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.453794 1 O pz 9 0.325731 1 O pz @@ -203479,29 +204359,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.160597 2 H s 19 -0.160597 3 H s Vector 4 Occ=2.000000D+00 E=-5.484019D-01 - MO Center= 2.0D-08, 1.5D-14, -1.1D-01, r^2= 9.1D-01 + MO Center= 2.0D-08, 2.1D-15, -1.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.528479 1 O px 7 0.375898 1 O px - 19 0.206957 3 H s 17 -0.206957 2 H s - 18 0.176044 3 H s 16 -0.176044 2 H s + 17 -0.206957 2 H s 19 0.206957 3 H s + 16 -0.176044 2 H s 18 0.176044 3 H s Vector 5 Occ=2.000000D+00 E=-5.048371D-01 - MO Center= -1.1D-09, -4.4D-13, 1.5D-01, r^2= 5.8D-01 + MO Center= -1.1D-09, 4.5D-13, 1.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.654104 1 O py 8 0.495985 1 O py Vector 6 Occ=0.000000D+00 E= 1.415723D-01 - MO Center= 5.6D-08, -4.1D-15, -7.9D-01, r^2= 2.0D+00 + MO Center= 5.6D-08, -8.4D-15, -7.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.827629 1 O s 19 -0.753522 3 H s - 17 -0.753522 2 H s 9 -0.631821 1 O pz + 6 0.827629 1 O s 17 -0.753522 2 H s + 19 -0.753522 3 H s 9 -0.631821 1 O pz 5 -0.368671 1 O pz Vector 7 Occ=0.000000D+00 E= 2.085697D-01 - MO Center= -5.9D-08, 7.0D-15, -7.5D-01, r^2= 2.2D+00 + MO Center= -5.9D-08, -6.3D-15, -7.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.121680 2 H s 19 -1.121680 3 H s @@ -203509,15 +204389,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.160263 2 H s 18 -0.160263 3 H s Vector 8 Occ=0.000000D+00 E= 9.130374D-01 - MO Center= 1.3D-07, 1.1D-15, -7.4D-01, r^2= 1.8D+00 + MO Center= 1.3D-07, -1.1D-15, -7.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.105904 3 H s 17 -1.105904 2 H s - 18 -0.847550 3 H s 16 0.847550 2 H s + 17 -1.105904 2 H s 19 1.105904 3 H s + 16 0.847550 2 H s 18 -0.847550 3 H s 12 0.311042 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.560759D-01 - MO Center= -1.0D-07, 6.4D-16, -7.9D-01, r^2= 1.5D+00 + MO Center= -1.0D-07, -1.7D-16, -7.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.029129 1 O s 16 0.757285 2 H s @@ -203527,7 +204407,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.209409 1 O pz Vector 10 Occ=0.000000D+00 E= 1.090533D+00 - MO Center= 1.2D-09, 8.8D-13, 6.0D-01, r^2= 1.2D+00 + MO Center= 1.2D-09, -1.0D-12, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.264925 1 O s 2 -1.163730 1 O s @@ -203537,36 +204417,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.188229 3 H s Vector 11 Occ=0.000000D+00 E= 1.155312D+00 - MO Center= -9.8D-10, -6.4D-13, 1.6D-01, r^2= 1.1D+00 + MO Center= -9.8D-10, 7.3D-13, 1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043468 1 O py 4 -0.952990 1 O py Vector 12 Occ=0.000000D+00 E= 1.297436D+00 - MO Center= -6.8D-09, -7.6D-16, 2.0D-01, r^2= 1.3D+00 + MO Center= -6.8D-09, -7.1D-16, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.297481 1 O px 3 -0.982757 1 O px 17 0.578410 2 H s 19 -0.578410 3 H s Vector 13 Occ=0.000000D+00 E= 1.500398D+00 - MO Center= 2.7D-09, -1.9D-13, -3.5D-02, r^2= 1.2D+00 + MO Center= 2.7D-09, 2.0D-13, -3.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.985273 1 O s 9 -1.328958 1 O pz 2 -0.859325 1 O s 5 0.710457 1 O pz - 15 -0.575065 1 O dzz 18 -0.473236 3 H s - 16 -0.473236 2 H s 17 -0.275140 2 H s + 15 -0.575065 1 O dzz 16 -0.473236 2 H s + 18 -0.473236 3 H s 17 -0.275140 2 H s 19 -0.275140 3 H s 10 -0.262394 1 O dxx Vector 14 Occ=0.000000D+00 E= 2.066472D+00 - MO Center= -5.2D-10, -8.7D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -5.2D-10, 7.5D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731048 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.069609D+00 - MO Center= -7.0D-10, 3.5D-13, 1.6D-01, r^2= 6.1D-01 + MO Center= -7.0D-10, -3.2D-13, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.014589 1 O dxx 13 -0.488077 1 O dyy @@ -203575,13 +204455,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 6.368949856012 0.000000000000 0.000000081956 - 0.000000000000 9.449863152554 0.000000000000 - 0.000000081956 0.000000000000 3.080913296542 + 6.368949856565 0.000000000000 0.000000081962 + 0.000000000000 9.449863154708 0.000000000000 + 0.000000081962 0.000000000000 3.080913298143 Mulliken analysis of the total density -------------------------------------- @@ -203597,15 +204477,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.125623 0.000000 -0.707028 2 2 0 0 -4.462188 0.000000 3.056992 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.710828 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.298933 0.000000 5.742686 @@ -203620,21 +204500,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1256232174 A.U. DMX -0.0000000007 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1256232174 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1256232174 A.U. - Dipole moment 2.8610704626 Debye(s) + Dipole moment 2.8610704625 Debye(s) DMX -0.0000000018 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8610704626 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8610704625 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8610704626 DEBYE(S) + Total dipole 2.8610704625 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -203652,8 +204532,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -203667,7 +204547,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 115.1s + Forming initial guess at 223.6s Loading old vectors from job with title : @@ -203675,7 +204555,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 115.1s + Starting SCF solution at 223.6s @@ -203690,55 +204570,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9199820764 8.67D-02 4.84D-02 107.9 - 2 -75.9209822204 3.09D-03 1.44D-03 107.9 - 3 -75.9209833824 5.95D-06 3.16D-06 107.9 - 4 -75.9209833824 3.74D-08 2.07D-08 108.0 + 1 -75.9199820764 8.67D-02 4.84D-02 219.4 + 2 -75.9209822203 3.09D-03 1.44D-03 219.5 + 3 -75.9209833824 5.95D-06 3.16D-06 219.6 + 4 -75.9209833824 3.74D-08 2.07D-08 219.7 Final RHF results ------------------ - Total SCF energy = -75.920983382440 - One-electron energy = -119.932168998634 - Two-electron energy = 36.413729206874 - Nuclear repulsion energy = 7.597456409320 + Total SCF energy = -75.920983382402 + One-electron energy = -119.932168997101 + Two-electron energy = 36.413729206201 + Nuclear repulsion energy = 7.597456408497 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6160 - 2 -1.2806 - 3 -0.5921 - 4 -0.5601 - 5 -0.5036 - 6 0.1493 - 7 0.2168 - 8 0.9080 - 9 0.9814 - 10 1.0973 - 11 1.1565 - 12 1.3047 - 13 1.5126 - 14 2.0586 - 15 2.0677 + 1 -20.6160 + 2 -1.2806 + 3 -0.5921 + 4 -0.5601 + 5 -0.5036 + 6 0.1493 + 7 0.2168 + 8 0.9080 + 9 0.9814 + 10 1.0973 + 11 1.1565 + 12 1.3047 + 13 1.5126 + 14 2.0586 + 15 2.0677 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.280584D+00 - MO Center= -4.1D-09, 4.7D-14, -9.3D-03, r^2= 5.3D-01 + MO Center= -4.1D-09, -4.3D-14, -9.3D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.500255 1 O s 2 0.484779 1 O s 1 -0.215006 1 O s Vector 3 Occ=2.000000D+00 E=-5.920524D-01 - MO Center= -2.1D-08, 1.1D-13, -3.9D-02, r^2= 9.7D-01 + MO Center= -2.1D-08, -9.3D-14, -3.9D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.470513 1 O pz 9 0.339078 1 O pz @@ -203747,29 +204627,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.152521 2 H s 19 -0.152520 3 H s Vector 4 Occ=2.000000D+00 E=-5.601408D-01 - MO Center= 3.1D-08, 1.4D-14, -1.2D-01, r^2= 9.2D-01 + MO Center= 3.1D-08, 2.2D-15, -1.2D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.518481 1 O px 7 0.366035 1 O px - 19 0.200281 3 H s 17 -0.200281 2 H s - 18 0.185261 3 H s 16 -0.185261 2 H s + 17 -0.200281 2 H s 19 0.200281 3 H s + 16 -0.185261 2 H s 18 0.185261 3 H s Vector 5 Occ=2.000000D+00 E=-5.035834D-01 - MO Center= -1.2D-09, -4.6D-13, 1.4D-01, r^2= 5.9D-01 + MO Center= -1.2D-09, 4.6D-13, 1.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.652793 1 O py 8 0.497401 1 O py Vector 6 Occ=0.000000D+00 E= 1.492782D-01 - MO Center= 6.2D-08, -6.2D-15, -8.0D-01, r^2= 2.1D+00 + MO Center= 6.2D-08, -6.9D-15, -8.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.878766 1 O s 19 -0.785187 3 H s - 17 -0.785187 2 H s 9 -0.620175 1 O pz + 6 0.878766 1 O s 17 -0.785187 2 H s + 19 -0.785187 3 H s 9 -0.620175 1 O pz 5 -0.351970 1 O pz Vector 7 Occ=0.000000D+00 E= 2.167566D-01 - MO Center= -6.6D-08, 7.5D-15, -7.2D-01, r^2= 2.2D+00 + MO Center= -6.6D-08, -6.8D-15, -7.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.110770 2 H s 19 -1.110770 3 H s @@ -203777,15 +204657,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.150341 2 H s 18 -0.150341 3 H s Vector 8 Occ=0.000000D+00 E= 9.080138D-01 - MO Center= 9.5D-08, 1.4D-15, -6.8D-01, r^2= 1.9D+00 + MO Center= 9.5D-08, -1.4D-15, -6.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.057773 3 H s 17 -1.057773 2 H s - 18 -0.840280 3 H s 16 0.840280 2 H s + 17 -1.057773 2 H s 19 1.057773 3 H s + 16 0.840280 2 H s 18 -0.840280 3 H s 12 0.314623 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.814400D-01 - MO Center= -6.8D-08, 8.0D-15, -7.6D-01, r^2= 1.5D+00 + MO Center= -6.8D-08, -6.4D-15, -7.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.106574 1 O s 16 0.754917 2 H s @@ -203795,7 +204675,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.209838 1 O pz Vector 10 Occ=0.000000D+00 E= 1.097324D+00 - MO Center= 9.1D-10, 9.1D-13, 6.1D-01, r^2= 1.2D+00 + MO Center= 9.1D-10, -1.0D-12, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.209491 1 O s 2 -1.130216 1 O s @@ -203805,37 +204685,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.182533 3 H s Vector 11 Occ=0.000000D+00 E= 1.156531D+00 - MO Center= -1.0D-09, -6.6D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -1.0D-09, 7.6D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042789 1 O py 4 -0.953890 1 O py Vector 12 Occ=0.000000D+00 E= 1.304661D+00 - MO Center= -8.2D-09, -6.6D-16, 1.9D-01, r^2= 1.3D+00 + MO Center= -8.2D-09, -5.2D-16, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.317367 1 O px 3 -0.986668 1 O px 17 0.586875 2 H s 19 -0.586875 3 H s Vector 13 Occ=0.000000D+00 E= 1.512643D+00 - MO Center= 3.0D-09, -1.8D-13, -7.2D-02, r^2= 1.2D+00 + MO Center= 3.0D-09, 2.0D-13, -7.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.112585 1 O s 9 -1.330502 1 O pz 2 -0.903884 1 O s 5 0.682576 1 O pz - 15 -0.573433 1 O dzz 18 -0.493327 3 H s - 16 -0.493327 2 H s 10 -0.313012 1 O dxx + 15 -0.573433 1 O dzz 16 -0.493327 2 H s + 18 -0.493327 3 H s 10 -0.313012 1 O dxx 17 -0.301812 2 H s 19 -0.301812 3 H s Vector 14 Occ=0.000000D+00 E= 2.058610D+00 - MO Center= -7.3D-10, 1.1D-13, 1.5D-01, r^2= 6.1D-01 + MO Center= -7.3D-10, -1.0D-13, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.009835 1 O dxx 15 -0.570407 1 O dzz 13 -0.394487 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.067749D+00 - MO Center= -3.4D-10, 1.2D-13, 1.8D-01, r^2= 6.1D-01 + MO Center= -3.4D-10, -1.1D-13, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731026 1 O dyz @@ -203843,13 +204723,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.821415172650 0.000000000000 0.000000085562 - 0.000000000000 9.190642148933 0.000000000000 - 0.000000085562 0.000000000000 3.369226976282 + 5.821415173215 0.000000000000 0.000000085568 + 0.000000000000 9.190642150904 0.000000000000 + 0.000000085568 0.000000000000 3.369226977689 Mulliken analysis of the total density -------------------------------------- @@ -203867,13 +204747,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.109076 0.000000 -0.634005 2 2 0 0 -4.263840 0.000000 3.343067 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.688613 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.450584 0.000000 5.243496 @@ -203888,21 +204768,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.1090761849 A.U. + Dipole moment 1.1090761848 A.U. DMX -0.0000000006 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1090761849 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1090761848 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.1090761849 A.U. + Total dipole 1.1090761848 A.U. - Dipole moment 2.8190117832 Debye(s) + Dipole moment 2.8190117831 Debye(s) DMX -0.0000000015 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8190117832 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8190117831 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8190117832 DEBYE(S) + Total dipole 2.8190117831 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -203920,8 +204800,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -203935,7 +204815,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 115.2s + Forming initial guess at 223.9s Loading old vectors from job with title : @@ -203943,7 +204823,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 115.2s + Starting SCF solution at 223.9s @@ -203958,55 +204838,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9342361991 8.03D-02 4.41D-02 108.0 - 2 -75.9350291172 2.44D-03 1.07D-03 108.0 - 3 -75.9350298050 4.03D-06 2.17D-06 108.1 - 4 -75.9350298050 8.55D-08 3.92D-08 108.1 + 1 -75.9342361991 8.03D-02 4.41D-02 219.7 + 2 -75.9350291172 2.44D-03 1.07D-03 219.8 + 3 -75.9350298050 4.03D-06 2.17D-06 219.9 + 4 -75.9350298050 8.55D-08 3.92D-08 220.0 Final RHF results ------------------ - Total SCF energy = -75.935029805046 - One-electron energy = -120.135066409548 - Two-electron energy = 36.511971431796 - Nuclear repulsion energy = 7.688065172706 + Total SCF energy = -75.935029805008 + One-electron energy = -120.135066408129 + Two-electron energy = 36.511971431171 + Nuclear repulsion energy = 7.688065171950 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6118 - 2 -1.2824 - 3 -0.5866 - 4 -0.5726 - 5 -0.5022 - 6 0.1563 - 7 0.2250 - 8 0.9074 - 9 1.0018 - 10 1.1040 - 11 1.1579 - 12 1.3119 - 13 1.5195 - 14 2.0475 - 15 2.0696 + 1 -20.6118 + 2 -1.2824 + 3 -0.5866 + 4 -0.5726 + 5 -0.5022 + 6 0.1563 + 7 0.2250 + 8 0.9074 + 9 1.0018 + 10 1.1040 + 11 1.1579 + 12 1.3119 + 13 1.5195 + 14 2.0475 + 15 2.0696 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.282391D+00 - MO Center= -4.8D-09, 4.1D-14, -1.2D-02, r^2= 5.3D-01 + MO Center= -4.8D-09, -3.7D-14, -1.2D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.498555 1 O s 2 0.483956 1 O s 1 -0.214780 1 O s Vector 3 Occ=2.000000D+00 E=-5.865796D-01 - MO Center= -5.7D-08, 3.7D-14, -3.5D-03, r^2= 9.4D-01 + MO Center= -5.7D-08, -2.9D-14, -3.5D-03, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.484908 1 O pz 9 0.350973 1 O pz @@ -204014,44 +204894,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.176604 2 H s 18 -0.176604 3 H s Vector 4 Occ=2.000000D+00 E=-5.726296D-01 - MO Center= 6.9D-08, 1.4D-14, -1.3D-01, r^2= 9.2D-01 + MO Center= 6.9D-08, 2.3D-15, -1.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.510245 1 O px 7 0.357323 1 O px - 18 0.192917 3 H s 16 -0.192917 2 H s - 19 0.192169 3 H s 17 -0.192169 2 H s + 16 -0.192917 2 H s 17 -0.192169 2 H s + 18 0.192917 3 H s 19 0.192169 3 H s Vector 5 Occ=2.000000D+00 E=-5.021773D-01 - MO Center= -1.3D-09, -1.8D-13, 1.4D-01, r^2= 5.9D-01 + MO Center= -1.3D-09, 2.1D-13, 1.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651502 1 O py 8 0.498799 1 O py Vector 6 Occ=0.000000D+00 E= 1.563295D-01 - MO Center= 6.8D-08, -2.3D-14, -7.9D-01, r^2= 2.1D+00 + MO Center= 6.8D-08, 8.2D-15, -7.9D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.926619 1 O s 19 -0.813897 3 H s - 17 -0.813897 2 H s 9 -0.607976 1 O pz + 6 0.926619 1 O s 17 -0.813897 2 H s + 19 -0.813897 3 H s 9 -0.607976 1 O pz 5 -0.336540 1 O pz Vector 7 Occ=0.000000D+00 E= 2.249933D-01 - MO Center= -7.3D-08, 2.9D-15, -7.0D-01, r^2= 2.2D+00 + MO Center= -7.3D-08, -2.5D-15, -7.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.105392 2 H s 19 -1.105392 3 H s 7 0.643624 1 O px 3 0.371635 1 O px Vector 8 Occ=0.000000D+00 E= 9.073947D-01 - MO Center= 8.9D-08, 1.1D-15, -6.2D-01, r^2= 1.9D+00 + MO Center= 8.9D-08, -1.1D-15, -6.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.009505 3 H s 17 -1.009505 2 H s - 18 -0.835388 3 H s 16 0.835388 2 H s + 17 -1.009505 2 H s 19 1.009505 3 H s + 16 0.835388 2 H s 18 -0.835388 3 H s 12 0.318371 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.001820D+00 - MO Center= -5.9D-08, 3.0D-14, -7.3D-01, r^2= 1.5D+00 + MO Center= -5.9D-08, -2.6D-14, -7.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.166480 1 O s 16 0.755938 2 H s @@ -204061,7 +204941,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.202072 1 O pz Vector 10 Occ=0.000000D+00 E= 1.103991D+00 - MO Center= 6.1D-10, 6.6D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 6.1D-10, -8.2D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.152452 1 O s 2 -1.096278 1 O s @@ -204071,37 +204951,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.177492 3 H s Vector 11 Occ=0.000000D+00 E= 1.157878D+00 - MO Center= -1.1D-09, -6.0D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -1.1D-09, 7.1D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042127 1 O py 4 -0.954773 1 O py Vector 12 Occ=0.000000D+00 E= 1.311871D+00 - MO Center= -9.9D-09, 3.3D-16, 1.9D-01, r^2= 1.3D+00 + MO Center= -9.9D-09, -1.5D-15, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.338798 1 O px 3 -0.990312 1 O px 17 0.594996 2 H s 19 -0.594996 3 H s Vector 13 Occ=0.000000D+00 E= 1.519460D+00 - MO Center= 3.1D-09, -6.6D-16, -1.2D-01, r^2= 1.2D+00 + MO Center= 3.1D-09, 2.7D-14, -1.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.242483 1 O s 9 -1.327680 1 O pz 2 -0.950502 1 O s 5 0.659690 1 O pz - 15 -0.556540 1 O dzz 18 -0.507117 3 H s - 16 -0.507117 2 H s 10 -0.373070 1 O dxx + 15 -0.556540 1 O dzz 16 -0.507117 2 H s + 18 -0.507117 3 H s 10 -0.373070 1 O dxx 17 -0.331569 2 H s 19 -0.331569 3 H s Vector 14 Occ=0.000000D+00 E= 2.047517D+00 - MO Center= -7.6D-10, -4.4D-15, 1.5D-01, r^2= 6.1D-01 + MO Center= -7.6D-10, 5.0D-15, 1.5D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.988746 1 O dxx 15 -0.665240 1 O dzz 13 -0.284289 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.069633D+00 - MO Center= 4.5D-11, 1.3D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 4.5D-11, -1.3D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731021 1 O dyz @@ -204109,13 +204989,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.298485624734 0.000000000000 0.000000089032 - 0.000000000000 8.968920006544 0.000000000000 - 0.000000089032 0.000000000000 3.670434381810 + 5.298485625307 0.000000000000 0.000000089037 + 0.000000000000 8.968920008306 0.000000000000 + 0.000000089037 0.000000000000 3.670434382999 Mulliken analysis of the total density -------------------------------------- @@ -204131,17 +205011,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.086456 0.000000 -0.560981 2 2 0 0 -4.054599 0.000000 3.641936 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.666556 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.606924 0.000000 4.767365 NWChem Property Module @@ -204154,18 +205034,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0864561148 A.U. + Dipole moment 1.0864561147 A.U. DMX -0.0000000003 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0864561148 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0864561147 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0864561148 A.U. + Total dipole 1.0864561147 A.U. Dipole moment 2.7615168653 Debye(s) DMX -0.0000000007 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.7615168653 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.7615168653 DEBYE(S) @@ -204186,8 +205066,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -204201,7 +205081,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 115.4s + Forming initial guess at 224.2s Loading old vectors from job with title : @@ -204209,7 +205089,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 115.4s + Starting SCF solution at 224.2s @@ -204224,55 +205104,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9466238892 7.44D-02 4.01D-02 108.1 - 2 -75.9472552251 1.87D-03 7.04D-04 108.2 - 3 -75.9472556504 1.69D-06 7.76D-07 108.2 - 4 -75.9472556504 3.91D-08 1.62D-08 108.2 + 1 -75.9466238892 7.44D-02 4.01D-02 220.0 + 2 -75.9472552251 1.87D-03 7.04D-04 220.1 + 3 -75.9472556504 1.69D-06 7.76D-07 220.2 + 4 -75.9472556504 3.91D-08 1.62D-08 220.2 Final RHF results ------------------ - Total SCF energy = -75.947255650403 - One-electron energy = -120.317591261867 - Two-electron energy = 36.601544637143 - Nuclear repulsion energy = 7.768790974321 + Total SCF energy = -75.947255650385 + One-electron energy = -120.317591260888 + Two-electron energy = 36.601544636726 + Nuclear repulsion energy = 7.768790973776 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6074 - 2 -1.2835 - 3 -0.5854 - 4 -0.5803 - 5 -0.5006 - 6 0.1624 - 7 0.2329 - 8 0.9109 - 9 1.0167 - 10 1.1105 - 11 1.1594 - 12 1.3192 - 13 1.5184 - 14 2.0382 - 15 2.0722 + 1 -20.6074 + 2 -1.2835 + 3 -0.5854 + 4 -0.5803 + 5 -0.5006 + 6 0.1624 + 7 0.2329 + 8 0.9109 + 9 1.0167 + 10 1.1105 + 11 1.1594 + 12 1.3192 + 13 1.5184 + 14 2.0382 + 15 2.0722 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.283527D+00 - MO Center= -5.6D-09, 1.2D-15, -1.4D-02, r^2= 5.3D-01 + MO Center= -5.6D-09, -1.6D-14, -1.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.496764 1 O s 2 0.483456 1 O s 1 -0.214619 1 O s Vector 3 Occ=2.000000D+00 E=-5.854068D-01 - MO Center= -1.7D-07, 1.4D-14, -1.4D-01, r^2= 9.2D-01 + MO Center= -1.7D-07, 2.3D-15, -1.4D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503495 1 O px 7 0.349722 1 O px @@ -204280,44 +205160,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.183409 2 H s 19 0.183409 3 H s Vector 4 Occ=2.000000D+00 E=-5.803321D-01 - MO Center= 1.8D-07, 3.3D-14, 2.5D-02, r^2= 9.0D-01 + MO Center= 1.8D-07, -1.8D-14, 2.5D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.497392 1 O pz 9 0.361768 1 O pz 6 0.310230 1 O s 2 0.178612 1 O s - 18 -0.169827 3 H s 16 -0.169827 2 H s + 16 -0.169827 2 H s 18 -0.169827 3 H s Vector 5 Occ=2.000000D+00 E=-5.005935D-01 - MO Center= -1.4D-09, -2.1D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= -1.4D-09, 1.4D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650239 1 O py 8 0.500171 1 O py Vector 6 Occ=0.000000D+00 E= 1.624492D-01 - MO Center= 7.3D-08, -3.4D-14, -7.8D-01, r^2= 2.2D+00 + MO Center= 7.3D-08, 1.2D-14, -7.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.970551 1 O s 19 -0.839411 3 H s - 17 -0.839411 2 H s 9 -0.594785 1 O pz + 6 0.970551 1 O s 17 -0.839411 2 H s + 19 -0.839411 3 H s 9 -0.594785 1 O pz 5 -0.322400 1 O pz Vector 7 Occ=0.000000D+00 E= 2.329164D-01 - MO Center= -7.9D-08, 6.6D-16, -6.8D-01, r^2= 2.3D+00 + MO Center= -7.9D-08, -1.0D-15, -6.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.104057 2 H s 19 -1.104057 3 H s 7 0.669155 1 O px 3 0.374220 1 O px Vector 8 Occ=0.000000D+00 E= 9.109129D-01 - MO Center= 9.3D-08, -9.9D-17, -5.6D-01, r^2= 1.9D+00 + MO Center= 9.3D-08, -2.4D-16, -5.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.961916 3 H s 17 -0.961916 2 H s - 18 -0.832618 3 H s 16 0.832618 2 H s + 17 -0.961916 2 H s 19 0.961916 3 H s + 16 0.832618 2 H s 18 -0.832618 3 H s 12 0.322627 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.016654D+00 - MO Center= -5.9D-08, 3.4D-14, -7.0D-01, r^2= 1.5D+00 + MO Center= -5.9D-08, -2.7D-14, -7.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.194885 1 O s 16 0.761602 2 H s @@ -204327,7 +205207,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.185244 1 O pz Vector 10 Occ=0.000000D+00 E= 1.110533D+00 - MO Center= 4.4D-10, 2.4D-13, 6.3D-01, r^2= 1.1D+00 + MO Center= 4.4D-10, -5.6D-13, 6.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.099879 1 O s 2 -1.064886 1 O s @@ -204337,37 +205217,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.175550 3 H s Vector 11 Occ=0.000000D+00 E= 1.159356D+00 - MO Center= -1.2D-09, -2.6D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.2D-09, 4.7D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041485 1 O py 4 -0.955633 1 O py Vector 12 Occ=0.000000D+00 E= 1.319159D+00 - MO Center= -1.2D-08, -3.9D-16, 1.8D-01, r^2= 1.3D+00 + MO Center= -1.2D-08, -1.5D-15, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.361822 1 O px 3 -0.993594 1 O px 17 0.602125 2 H s 19 -0.602125 3 H s Vector 13 Occ=0.000000D+00 E= 1.518414D+00 - MO Center= 3.1D-09, -5.1D-15, -1.7D-01, r^2= 1.2D+00 + MO Center= 3.1D-09, 2.2D-15, -1.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.373202 1 O s 9 -1.318586 1 O pz 2 -0.999276 1 O s 5 0.642849 1 O pz - 15 -0.524326 1 O dzz 18 -0.510922 3 H s - 16 -0.510922 2 H s 10 -0.438369 1 O dxx + 15 -0.524326 1 O dzz 16 -0.510922 2 H s + 18 -0.510922 3 H s 10 -0.438369 1 O dxx 17 -0.364914 2 H s 19 -0.364914 3 H s Vector 14 Occ=0.000000D+00 E= 2.038249D+00 - MO Center= -8.0D-10, -5.5D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -8.0D-10, 5.1D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.946896 1 O dxx 15 -0.760099 1 O dzz 13 -0.161573 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.072159D+00 - MO Center= 1.1D-09, 1.6D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.1D-09, -1.5D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731031 1 O dyz @@ -204375,13 +205255,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.800161212263 0.000000000000 0.000000092365 - 0.000000000000 8.784696725388 0.000000000000 - 0.000000092365 0.000000000000 3.984535513124 + 4.800161212009 0.000000000000 0.000000092370 + 0.000000000000 8.784696726630 0.000000000000 + 0.000000092370 0.000000000000 3.984535514621 Mulliken analysis of the total density -------------------------------------- @@ -204397,17 +205277,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.059345 0.000000 -0.487957 2 2 0 0 -3.837718 0.000000 3.953599 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.645821 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.765011 0.000000 4.314292 NWChem Property Module @@ -204420,21 +205300,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0593452994 A.U. + Dipole moment 1.0593452993 A.U. DMX 0.0000000003 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0593452994 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0593452993 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0593452994 A.U. + Total dipole 1.0593452993 A.U. - Dipole moment 2.6926075252 Debye(s) + Dipole moment 2.6926075251 Debye(s) DMX 0.0000000007 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6926075252 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6926075251 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6926075252 DEBYE(S) + Total dipole 2.6926075251 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -204452,8 +205332,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -204467,7 +205347,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 115.5s + Forming initial guess at 224.4s Loading old vectors from job with title : @@ -204475,7 +205355,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 115.5s + Starting SCF solution at 224.4s @@ -204490,55 +205370,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9567985704 6.91D-02 3.65D-02 108.3 - 2 -75.9573052891 1.67D-03 7.48D-04 108.3 - 3 -75.9573056368 1.76D-06 7.90D-07 108.4 - 4 -75.9573056368 3.62D-08 1.35D-08 108.4 + 1 -75.9567985704 6.91D-02 3.65D-02 220.3 + 2 -75.9573052890 1.67D-03 7.48D-04 220.3 + 3 -75.9573056368 1.76D-06 7.90D-07 220.4 + 4 -75.9573056368 3.62D-08 1.35D-08 220.5 Final RHF results ------------------ - Total SCF energy = -75.957305636835 - One-electron energy = -120.476470705495 - Two-electron energy = 36.681271070644 - Nuclear repulsion energy = 7.837893998017 + Total SCF energy = -75.957305636816 + One-electron energy = -120.476470704655 + Two-electron energy = 36.681271070288 + Nuclear repulsion energy = 7.837893997552 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6029 - 2 -1.2839 - 3 -0.5980 - 4 -0.5733 - 5 -0.4988 - 6 0.1674 - 7 0.2403 - 8 0.9183 - 9 1.0255 - 10 1.1170 - 11 1.1610 - 12 1.3266 - 13 1.5081 - 14 2.0330 - 15 2.0753 + 1 -20.6029 + 2 -1.2839 + 3 -0.5980 + 4 -0.5733 + 5 -0.4988 + 6 0.1674 + 7 0.2403 + 8 0.9183 + 9 1.0255 + 10 1.1170 + 11 1.1610 + 12 1.3266 + 13 1.5081 + 14 2.0330 + 15 2.0753 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.283939D+00 - MO Center= -6.4D-09, 1.8D-15, -1.5D-02, r^2= 5.3D-01 + MO Center= -6.4D-09, -1.7D-14, -1.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.494995 1 O s 2 0.483214 1 O s 1 -0.214521 1 O s Vector 3 Occ=2.000000D+00 E=-5.980381D-01 - MO Center= -3.0D-08, 1.3D-14, -1.4D-01, r^2= 9.2D-01 + MO Center= -3.0D-08, 2.3D-15, -1.4D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.497945 1 O px 7 0.343168 1 O px @@ -204546,44 +205426,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.174603 2 H s 19 0.174603 3 H s Vector 4 Occ=2.000000D+00 E=-5.732719D-01 - MO Center= 4.3D-08, 3.6D-14, 4.8D-02, r^2= 8.8D-01 + MO Center= 4.3D-08, -2.0D-14, 4.8D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.508333 1 O pz 9 0.371783 1 O pz 6 0.306080 1 O s 2 0.173978 1 O s - 18 -0.163956 3 H s 16 -0.163956 2 H s + 16 -0.163956 2 H s 18 -0.163956 3 H s Vector 5 Occ=2.000000D+00 E=-4.988137D-01 - MO Center= -1.5D-09, -2.5D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= -1.5D-09, 1.4D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649010 1 O py 8 0.501512 1 O py Vector 6 Occ=0.000000D+00 E= 1.674335D-01 - MO Center= 7.8D-08, -3.5D-14, -7.5D-01, r^2= 2.3D+00 + MO Center= 7.8D-08, 1.2D-14, -7.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.009838 1 O s 19 -0.861409 3 H s - 17 -0.861409 2 H s 9 -0.580195 1 O pz + 6 1.009838 1 O s 17 -0.861409 2 H s + 19 -0.861409 3 H s 9 -0.580195 1 O pz 5 -0.309509 1 O pz Vector 7 Occ=0.000000D+00 E= 2.402602D-01 - MO Center= -8.5D-08, 6.9D-16, -6.6D-01, r^2= 2.3D+00 + MO Center= -8.5D-08, -1.1D-15, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.105452 2 H s 19 -1.105452 3 H s 7 0.692950 1 O px 3 0.375245 1 O px Vector 8 Occ=0.000000D+00 E= 9.183173D-01 - MO Center= 1.0D-07, -4.2D-17, -5.0D-01, r^2= 1.9D+00 + MO Center= 1.0D-07, -2.9D-16, -5.0D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.916004 3 H s 17 -0.916004 2 H s - 18 -0.831701 3 H s 16 0.831701 2 H s + 17 -0.916004 2 H s 19 0.916004 3 H s + 16 0.831701 2 H s 18 -0.831701 3 H s 12 0.327682 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.025469D+00 - MO Center= -6.5D-08, 3.7D-14, -6.7D-01, r^2= 1.5D+00 + MO Center= -6.5D-08, -2.9D-14, -6.7D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.179838 1 O s 16 0.772295 2 H s @@ -204593,46 +205473,46 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.159950 1 O pz Vector 10 Occ=0.000000D+00 E= 1.116955D+00 - MO Center= 5.7D-10, 2.7D-13, 6.3D-01, r^2= 1.1D+00 + MO Center= 5.7D-10, -5.9D-13, 6.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.057211 1 O s 2 -1.038742 1 O s 5 -0.660672 1 O pz 9 0.538941 1 O pz 15 -0.390063 1 O dzz 10 -0.371720 1 O dxx - 13 -0.351160 1 O dyy 19 -0.178994 3 H s - 17 -0.178994 2 H s + 13 -0.351160 1 O dyy 17 -0.178994 2 H s + 19 -0.178994 3 H s Vector 11 Occ=0.000000D+00 E= 1.160961D+00 - MO Center= -1.2D-09, -2.9D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.2D-09, 5.0D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040863 1 O py 4 -0.956469 1 O py Vector 12 Occ=0.000000D+00 E= 1.326631D+00 - MO Center= -1.4D-08, -2.8D-16, 1.8D-01, r^2= 1.3D+00 + MO Center= -1.4D-08, -1.6D-15, 1.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.386509 1 O px 3 -0.996351 1 O px 17 0.607617 2 H s 19 -0.607617 3 H s Vector 13 Occ=0.000000D+00 E= 1.508063D+00 - MO Center= 2.7D-09, -8.7D-15, -2.3D-01, r^2= 1.2D+00 + MO Center= 2.7D-09, 8.7D-15, -2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.500686 1 O s 9 -1.300557 1 O pz 2 -1.049453 1 O s 5 0.632249 1 O pz - 10 -0.500800 1 O dxx 18 -0.500637 3 H s - 16 -0.500637 2 H s 15 -0.481431 1 O dzz + 10 -0.500800 1 O dxx 16 -0.500637 2 H s + 18 -0.500637 3 H s 15 -0.481431 1 O dzz 17 -0.401962 2 H s 19 -0.401962 3 H s Vector 14 Occ=0.000000D+00 E= 2.033039D+00 - MO Center= -8.1D-10, -1.4D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -8.1D-10, 1.4D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.884011 1 O dxx 15 -0.846246 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.075330D+00 - MO Center= 1.0D-08, 1.6D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 1.0D-08, -1.6D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731056 1 O dyz @@ -204640,13 +205520,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.326441935238 0.000000000000 0.000000095561 - 0.000000000000 8.637972305464 0.000000000000 - 0.000000095561 0.000000000000 4.311530370226 + 4.326441935027 0.000000000000 0.000000095566 + 0.000000000000 8.637972306508 0.000000000000 + 0.000000095566 0.000000000000 4.311530371480 Mulliken analysis of the total density -------------------------------------- @@ -204662,17 +205542,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.028862 0.000000 -0.414933 2 2 0 0 -3.615608 0.000000 4.278055 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.627340 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -3.922797 0.000000 3.884279 NWChem Property Module @@ -204685,21 +205565,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0288620848 A.U. + Dipole moment 1.0288620847 A.U. DMX 0.0000000010 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0288620848 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0288620847 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0288620848 A.U. + Total dipole 1.0288620847 A.U. - Dipole moment 2.6151263365 Debye(s) + Dipole moment 2.6151263364 Debye(s) DMX 0.0000000025 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6151263365 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6151263364 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6151263365 DEBYE(S) + Total dipole 2.6151263364 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -204717,8 +205597,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -204732,7 +205612,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 115.7s + Forming initial guess at 224.7s Loading old vectors from job with title : @@ -204740,7 +205620,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 115.7s + Starting SCF solution at 224.7s @@ -204755,54 +205635,54 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9645249165 6.44D-02 3.34D-02 108.4 - 2 -75.9649363186 1.67D-03 7.57D-04 108.5 - 3 -75.9649367221 9.13D-07 4.89D-07 108.5 + 1 -75.9645249165 6.44D-02 3.34D-02 220.6 + 2 -75.9649363186 1.67D-03 7.57D-04 220.6 + 3 -75.9649367221 9.13D-07 4.89D-07 220.7 Final RHF results ------------------ - Total SCF energy = -75.964936722113 - One-electron energy = -120.608826926350 - Two-electron energy = 36.750114726053 - Nuclear repulsion energy = 7.893775478184 + Total SCF energy = -75.964936722094 + One-electron energy = -120.608826925680 + Two-electron energy = 36.750114725771 + Nuclear repulsion energy = 7.893775477815 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5984 - 2 -1.2836 - 3 -0.6101 - 4 -0.5654 - 5 -0.4968 - 6 0.1711 - 7 0.2468 - 8 0.9293 - 9 1.0279 - 10 1.1233 - 11 1.1627 - 12 1.3344 - 13 1.4890 - 14 2.0334 - 15 2.0733 + 1 -20.5984 + 2 -1.2836 + 3 -0.6101 + 4 -0.5654 + 5 -0.4968 + 6 0.1711 + 7 0.2468 + 8 0.9293 + 9 1.0279 + 10 1.1233 + 11 1.1627 + 12 1.3344 + 13 1.4890 + 14 2.0334 + 15 2.0733 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.283575D+00 - MO Center= -7.3D-09, 2.4D-15, -1.4D-02, r^2= 5.3D-01 + MO Center= -7.3D-09, -1.7D-14, -1.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.493391 1 O s 2 0.483162 1 O s 1 -0.214482 1 O s Vector 3 Occ=2.000000D+00 E=-6.101159D-01 - MO Center= -1.2D-08, 1.3D-14, -1.4D-01, r^2= 9.2D-01 + MO Center= -1.2D-08, 2.3D-15, -1.4D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493325 1 O px 7 0.337604 1 O px @@ -204810,44 +205690,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.166188 2 H s 19 0.166188 3 H s Vector 4 Occ=2.000000D+00 E=-5.654102D-01 - MO Center= 2.7D-08, 3.9D-14, 6.6D-02, r^2= 8.6D-01 + MO Center= 2.7D-08, -2.1D-14, 6.6D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.518042 1 O pz 9 0.381297 1 O pz 6 0.301637 1 O s 2 0.168860 1 O s - 18 -0.158764 3 H s 16 -0.158764 2 H s + 16 -0.158764 2 H s 18 -0.158764 3 H s Vector 5 Occ=2.000000D+00 E=-4.968203D-01 - MO Center= -1.6D-09, -3.0D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.6D-09, 1.4D-13, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647814 1 O py 8 0.502821 1 O py Vector 6 Occ=0.000000D+00 E= 1.711330D-01 - MO Center= 8.3D-08, -3.6D-14, -7.2D-01, r^2= 2.3D+00 + MO Center= 8.3D-08, 1.2D-14, -7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.043748 1 O s 19 -0.879529 3 H s - 17 -0.879529 2 H s 9 -0.563889 1 O pz + 6 1.043748 1 O s 17 -0.879529 2 H s + 19 -0.879529 3 H s 9 -0.563889 1 O pz 5 -0.297782 1 O pz Vector 7 Occ=0.000000D+00 E= 2.468395D-01 - MO Center= -9.0D-08, 7.0D-16, -6.4D-01, r^2= 2.4D+00 + MO Center= -9.0D-08, -1.1D-15, -6.4D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.108442 2 H s 19 -1.108442 3 H s 7 0.715087 1 O px 3 0.375078 1 O px Vector 8 Occ=0.000000D+00 E= 9.293137D-01 - MO Center= 1.2D-07, -6.0D-17, -4.4D-01, r^2= 1.9D+00 + MO Center= 1.2D-07, -4.0D-16, -4.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.872968 3 H s 17 -0.872968 2 H s - 18 -0.832347 3 H s 16 0.832347 2 H s + 17 -0.872968 2 H s 19 0.872968 3 H s + 16 0.832347 2 H s 18 -0.832347 3 H s 12 0.333676 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.027865D+00 - MO Center= -8.1D-08, 4.3D-14, -6.4D-01, r^2= 1.5D+00 + MO Center= -8.1D-08, -3.4D-14, -6.4D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.116665 1 O s 16 0.787099 2 H s @@ -204856,46 +205736,46 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.396909 1 O pz 13 -0.272795 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.123287D+00 - MO Center= 1.1D-09, 3.1D-13, 6.3D-01, r^2= 1.1D+00 + MO Center= 1.1D-09, -6.2D-13, 6.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.025351 1 O s 2 -1.018374 1 O s 5 -0.676771 1 O pz 9 0.567523 1 O pz 15 -0.379329 1 O dzz 10 -0.365592 1 O dxx - 13 -0.345140 1 O dyy 19 -0.188275 3 H s - 17 -0.188275 2 H s + 13 -0.345140 1 O dyy 17 -0.188275 2 H s + 19 -0.188275 3 H s Vector 11 Occ=0.000000D+00 E= 1.162692D+00 - MO Center= -1.3D-09, -3.3D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.3D-09, 5.3D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040261 1 O py 4 -0.957279 1 O py Vector 12 Occ=0.000000D+00 E= 1.334437D+00 - MO Center= -1.6D-08, -1.0D-16, 1.9D-01, r^2= 1.3D+00 + MO Center= -1.6D-08, -1.6D-15, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.412937 1 O px 3 -0.998331 1 O px 17 0.610796 2 H s 19 -0.610796 3 H s Vector 13 Occ=0.000000D+00 E= 1.488970D+00 - MO Center= 1.9D-09, -1.2D-14, -2.9D-01, r^2= 1.2D+00 + MO Center= 1.9D-09, 1.8D-14, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.620133 1 O s 9 -1.271735 1 O pz 2 -1.099875 1 O s 5 0.627264 1 O pz - 10 -0.551410 1 O dxx 18 -0.473578 3 H s - 16 -0.473578 2 H s 17 -0.442257 2 H s + 10 -0.551410 1 O dxx 16 -0.473578 2 H s + 18 -0.473578 3 H s 17 -0.442257 2 H s 19 -0.442257 3 H s 15 -0.436824 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.033384D+00 - MO Center= -7.9D-10, 2.8D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= -7.9D-10, -3.8D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.916267 1 O dzz 10 -0.804971 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.073350D+00 - MO Center= 3.4D-09, -1.4D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.4D-09, 1.6D-16, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -204903,13 +205783,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.877327793657 0.000000000000 0.000000098622 - 0.000000000000 8.528746746772 0.000000000000 - 0.000000098622 0.000000000000 4.651418953115 + 3.877327793487 0.000000000000 0.000000098626 + 0.000000000000 8.528746747590 0.000000000000 + 0.000000098626 0.000000000000 4.651418954104 Mulliken analysis of the total density -------------------------------------- @@ -204925,17 +205805,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.995757 0.000000 -0.341909 2 2 0 0 -3.389840 0.000000 4.615304 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.611847 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.078863 0.000000 3.477325 NWChem Property Module @@ -204948,21 +205828,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9957568389 A.U. DMX 0.0000000019 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9957568389 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9957568389 A.U. - Dipole moment 2.5309805589 Debye(s) + Dipole moment 2.5309805587 Debye(s) DMX 0.0000000048 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.5309805589 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.5309805587 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.5309805589 DEBYE(S) + Total dipole 2.5309805587 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -204980,8 +205860,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -204995,7 +205875,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 115.8s + Forming initial guess at 224.9s Loading old vectors from job with title : @@ -205003,7 +205883,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 115.8s + Starting SCF solution at 224.9s @@ -205018,55 +205898,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9696607198 6.05D-02 3.08D-02 108.5 - 2 -75.9700005945 1.70D-03 8.67D-04 108.6 - 3 -75.9700010643 1.08D-06 7.09D-07 108.6 - 4 -75.9700010643 2.27D-08 1.20D-08 108.6 + 1 -75.9696607198 6.05D-02 3.08D-02 220.8 + 2 -75.9700005945 1.70D-03 8.67D-04 220.8 + 3 -75.9700010642 1.08D-06 7.09D-07 220.9 + 4 -75.9700010642 2.27D-08 1.20D-08 221.0 Final RHF results ------------------ - Total SCF energy = -75.970001064250 - One-electron energy = -120.712298435226 - Two-electron energy = 36.807257906630 - Nuclear repulsion energy = 7.935039464346 + Total SCF energy = -75.970001064236 + One-electron energy = -120.712298434760 + Two-electron energy = 36.807257906435 + Nuclear repulsion energy = 7.935039464089 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5939 - 2 -1.2824 - 3 -0.6213 - 4 -0.5568 - 5 -0.4946 - 6 0.1734 - 7 0.2525 - 8 0.9435 - 9 1.0236 - 10 1.1296 - 11 1.1646 - 12 1.3428 - 13 1.4638 - 14 2.0393 - 15 2.0697 + 1 -20.5939 + 2 -1.2824 + 3 -0.6213 + 4 -0.5568 + 5 -0.4946 + 6 0.1734 + 7 0.2525 + 8 0.9435 + 9 1.0236 + 10 1.1296 + 11 1.1646 + 12 1.3428 + 13 1.4638 + 14 2.0393 + 15 2.0697 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.282384D+00 - MO Center= -8.2D-09, -4.8D-15, -1.3D-02, r^2= 5.3D-01 + MO Center= -8.2D-09, -1.0D-14, -1.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.492089 1 O s 2 0.483233 1 O s 1 -0.214499 1 O s Vector 3 Occ=2.000000D+00 E=-6.212599D-01 - MO Center= -5.1D-09, 1.3D-14, -1.3D-01, r^2= 9.2D-01 + MO Center= -5.1D-09, 2.3D-15, -1.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489392 1 O px 7 0.332984 1 O px @@ -205074,45 +205954,45 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.158469 2 H s 19 0.158469 3 H s Vector 4 Occ=2.000000D+00 E=-5.567948D-01 - MO Center= 2.1D-08, 3.0D-14, 8.1D-02, r^2= 8.4D-01 + MO Center= 2.1D-08, -4.4D-15, 8.1D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.526772 1 O pz 9 0.390540 1 O pz 6 0.296731 1 O s 2 0.163276 1 O s - 18 -0.154030 3 H s 16 -0.154030 2 H s + 16 -0.154030 2 H s 18 -0.154030 3 H s Vector 5 Occ=2.000000D+00 E=-4.945917D-01 - MO Center= -1.8D-09, 1.8D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -1.8D-09, 8.9D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646648 1 O py 8 0.504103 1 O py Vector 6 Occ=0.000000D+00 E= 1.734336D-01 - MO Center= 8.7D-08, -3.7D-14, -6.8D-01, r^2= 2.4D+00 + MO Center= 8.7D-08, 9.3D-15, -6.8D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.071633 1 O s 19 -0.893412 3 H s - 17 -0.893412 2 H s 9 -0.545667 1 O pz + 6 1.071633 1 O s 17 -0.893412 2 H s + 19 -0.893412 3 H s 9 -0.545667 1 O pz 5 -0.287086 1 O pz Vector 7 Occ=0.000000D+00 E= 2.525371D-01 - MO Center= -9.6D-08, 8.4D-17, -6.2D-01, r^2= 2.5D+00 + MO Center= -9.6D-08, -4.2D-16, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.112075 2 H s 19 -1.112075 3 H s 7 0.735625 1 O px 3 0.374047 1 O px Vector 8 Occ=0.000000D+00 E= 9.435085D-01 - MO Center= 1.6D-07, 3.1D-16, -3.9D-01, r^2= 1.9D+00 + MO Center= 1.6D-07, -7.5D-16, -3.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.834220 3 H s 16 -0.834220 2 H s - 19 -0.834181 3 H s 17 0.834181 2 H s + 16 -0.834220 2 H s 17 0.834181 2 H s + 18 0.834220 3 H s 19 -0.834181 3 H s 12 -0.340477 1 O dxz 3 -0.172626 1 O px 7 -0.151670 1 O px Vector 9 Occ=0.000000D+00 E= 1.023634D+00 - MO Center= -1.2D-07, 1.2D-14, -6.1D-01, r^2= 1.5D+00 + MO Center= -1.2D-07, 7.2D-16, -6.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.011102 1 O s 16 0.803729 2 H s @@ -205121,47 +206001,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.370052 1 O pz 13 -0.257504 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.129583D+00 - MO Center= 2.1D-09, 1.3D-13, 6.3D-01, r^2= 1.1D+00 + MO Center= 2.1D-09, -4.2D-13, 6.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.999419 1 O s 2 -1.001475 1 O s 5 -0.689683 1 O pz 9 0.594148 1 O pz 15 -0.369652 1 O dzz 10 -0.359100 1 O dxx - 13 -0.340840 1 O dyy 19 -0.201276 3 H s - 17 -0.201276 2 H s + 13 -0.340840 1 O dyy 17 -0.201276 2 H s + 19 -0.201276 3 H s Vector 11 Occ=0.000000D+00 E= 1.164555D+00 - MO Center= -1.3D-09, -1.7D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.3D-09, 3.4D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039675 1 O py 4 -0.958066 1 O py Vector 12 Occ=0.000000D+00 E= 1.342796D+00 - MO Center= -1.7D-08, -9.6D-16, 1.9D-01, r^2= 1.3D+00 + MO Center= -1.7D-08, -8.1D-16, 1.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.441153 1 O px 3 -0.999156 1 O px 17 0.610926 2 H s 19 -0.610926 3 H s Vector 13 Occ=0.000000D+00 E= 1.463789D+00 - MO Center= 5.5D-10, 3.2D-15, -3.3D-01, r^2= 1.2D+00 + MO Center= 5.5D-10, 1.0D-14, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.727739 1 O s 9 -1.232148 1 O pz 2 -1.149364 1 O s 5 0.626424 1 O pz 10 -0.584964 1 O dxx 17 -0.484579 2 H s - 19 -0.484579 3 H s 18 -0.430262 3 H s - 16 -0.430262 2 H s 15 -0.399658 1 O dzz + 19 -0.484579 3 H s 16 -0.430262 2 H s + 18 -0.430262 3 H s 15 -0.399658 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.039261D+00 - MO Center= -7.4D-10, 7.1D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= -7.4D-10, -9.6D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.966771 1 O dzz 10 -0.717137 1 O dxx 13 -0.212377 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.069676D+00 - MO Center= 1.0D-09, -1.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 1.0D-09, -6.6D-16, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -205169,13 +206049,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.452818787522 0.000000000000 0.000000101545 - 0.000000000000 8.457020049313 0.000000000000 - 0.000000101545 0.000000000000 5.004201261791 + 3.452818787388 0.000000000000 0.000000101550 + 0.000000000000 8.457020049879 0.000000000000 + 0.000000101550 0.000000000000 5.004201262491 Mulliken analysis of the total density -------------------------------------- @@ -205191,17 +206071,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.960494 0.000000 -0.268885 2 2 0 0 -3.161216 0.000000 4.965347 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.599898 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.232219 0.000000 3.093430 NWChem Property Module @@ -205214,21 +206094,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9604942678 A.U. DMX 0.0000000030 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9604942678 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9604942678 A.U. - Dipole moment 2.4413513659 Debye(s) + Dipole moment 2.4413513658 Debye(s) DMX 0.0000000076 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4413513659 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.4413513658 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4413513659 DEBYE(S) + Total dipole 2.4413513658 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -205246,8 +206126,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -205261,7 +206141,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 116.0s + Forming initial guess at 225.2s Loading old vectors from job with title : @@ -205269,7 +206149,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 116.0s + Starting SCF solution at 225.2s @@ -205284,55 +206164,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9721425438 5.76D-02 2.88D-02 108.7 - 2 -75.9724310471 1.66D-03 9.15D-04 108.7 - 3 -75.9724315313 1.13D-06 7.25D-07 108.8 - 4 -75.9724315313 2.34D-08 1.33D-08 108.8 + 1 -75.9721425438 5.76D-02 2.88D-02 221.0 + 2 -75.9724310471 1.66D-03 9.15D-04 221.1 + 3 -75.9724315313 1.13D-06 7.25D-07 221.2 + 4 -75.9724315313 2.34D-08 1.33D-08 221.3 Final RHF results ------------------ - Total SCF energy = -75.972431531333 - One-electron energy = -120.785126123481 - Two-electron energy = 36.852142134182 - Nuclear repulsion energy = 7.960552457966 + Total SCF energy = -75.972431531324 + One-electron energy = -120.785126123245 + Two-electron energy = 36.852142134085 + Nuclear repulsion energy = 7.960552457836 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5894 - 2 -1.2803 - 3 -0.6311 - 4 -0.5475 - 5 -0.4921 - 6 0.1742 - 7 0.2573 - 8 0.9604 - 9 1.0130 - 10 1.1359 - 11 1.1666 - 12 1.3520 - 13 1.4361 - 14 2.0493 - 15 2.0664 + 1 -20.5894 + 2 -1.2803 + 3 -0.6311 + 4 -0.5475 + 5 -0.4921 + 6 0.1742 + 7 0.2573 + 8 0.9604 + 9 1.0130 + 10 1.1359 + 11 1.1666 + 12 1.3520 + 13 1.4361 + 14 2.0493 + 15 2.0664 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.280321D+00 - MO Center= -9.0D-09, -4.2D-15, -1.0D-02, r^2= 5.3D-01 + MO Center= -9.0D-09, -1.1D-14, -1.0D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.491205 1 O s 2 0.483367 1 O s 1 -0.214567 1 O s Vector 3 Occ=2.000000D+00 E=-6.311228D-01 - MO Center= -9.0D-10, 1.3D-14, -1.3D-01, r^2= 9.2D-01 + MO Center= -9.0D-10, 2.3D-15, -1.3D-01, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.485929 1 O px 7 0.329276 1 O px @@ -205340,44 +206220,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.151651 2 H s 19 0.151651 3 H s Vector 4 Occ=2.000000D+00 E=-5.475025D-01 - MO Center= 1.7D-08, 3.3D-14, 9.2D-02, r^2= 8.2D-01 + MO Center= 1.7D-08, -4.5D-15, 9.2D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.534731 1 O pz 9 0.399691 1 O pz 6 0.291187 1 O s 2 0.157246 1 O s Vector 5 Occ=2.000000D+00 E=-4.921023D-01 - MO Center= -1.9D-09, 1.3D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -1.9D-09, 9.0D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645506 1 O py 8 0.505363 1 O py Vector 6 Occ=0.000000D+00 E= 1.742411D-01 - MO Center= 9.2D-08, -3.6D-14, -6.4D-01, r^2= 2.5D+00 + MO Center= 9.2D-08, 8.9D-15, -6.4D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.092986 1 O s 19 -0.902755 3 H s - 17 -0.902755 2 H s 9 -0.525444 1 O pz + 6 1.092986 1 O s 17 -0.902755 2 H s + 19 -0.902755 3 H s 9 -0.525444 1 O pz 5 -0.277249 1 O pz Vector 7 Occ=0.000000D+00 E= 2.572945D-01 - MO Center= -1.0D-07, 9.6D-17, -6.0D-01, r^2= 2.6D+00 + MO Center= -1.0D-07, -4.4D-16, -6.0D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.115577 2 H s 19 -1.115577 3 H s 7 0.754613 1 O px 3 0.372452 1 O px Vector 8 Occ=0.000000D+00 E= 9.603522D-01 - MO Center= 2.6D-07, 2.9D-16, -3.4D-01, r^2= 1.9D+00 + MO Center= 2.6D-07, -6.3D-16, -3.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.836907 3 H s 16 -0.836907 2 H s - 19 -0.801115 3 H s 17 0.801114 2 H s + 16 -0.836907 2 H s 18 0.836907 3 H s + 17 0.801114 2 H s 19 -0.801115 3 H s 12 -0.347543 1 O dxz 3 -0.200724 1 O px 7 -0.160433 1 O px Vector 9 Occ=0.000000D+00 E= 1.012990D+00 - MO Center= -2.1D-07, 1.3D-14, -5.8D-01, r^2= 1.5D+00 + MO Center= -2.1D-07, -9.4D-16, -5.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.877514 1 O s 16 0.819159 2 H s @@ -205386,47 +206266,47 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.337760 1 O pz 13 -0.235655 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.135895D+00 - MO Center= 3.5D-09, 1.6D-13, 6.3D-01, r^2= 1.1D+00 + MO Center= 3.5D-09, -4.4D-13, 6.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.972431 1 O s 2 -0.984636 1 O s 5 -0.701800 1 O pz 9 0.620362 1 O pz 15 -0.360549 1 O dzz 10 -0.351372 1 O dxx - 13 -0.336752 1 O dyy 19 -0.214728 3 H s - 17 -0.214728 2 H s + 13 -0.336752 1 O dyy 17 -0.214728 2 H s + 19 -0.214728 3 H s Vector 11 Occ=0.000000D+00 E= 1.166562D+00 - MO Center= -1.4D-09, -2.0D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.4D-09, 3.6D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039102 1 O py 4 -0.958835 1 O py Vector 12 Occ=0.000000D+00 E= 1.352033D+00 - MO Center= -1.8D-08, -6.2D-16, 2.0D-01, r^2= 1.3D+00 + MO Center= -1.8D-08, -1.5D-15, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.471086 1 O px 3 -0.998287 1 O px 17 0.607188 2 H s 19 -0.607187 3 H s Vector 13 Occ=0.000000D+00 E= 1.436128D+00 - MO Center= -1.5D-09, 5.7D-15, -3.7D-01, r^2= 1.2D+00 + MO Center= -1.5D-09, 1.9D-14, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.820557 1 O s 2 -1.196443 1 O s 9 -1.183241 1 O pz 5 0.627350 1 O pz 10 -0.601570 1 O dxx 17 -0.526712 2 H s 19 -0.526712 3 H s 15 -0.374962 1 O dzz - 18 -0.374641 3 H s 16 -0.374641 2 H s + 16 -0.374641 2 H s 18 -0.374641 3 H s Vector 14 Occ=0.000000D+00 E= 2.049337D+00 - MO Center= -7.0D-10, 9.7D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -7.0D-10, -1.5D-14, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.998224 1 O dzz 10 -0.626719 1 O dxx 13 -0.322651 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.066391D+00 - MO Center= 3.3D-10, -1.3D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 3.3D-10, -1.1D-16, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -205434,13 +206314,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.052914916831 0.000000000000 0.000000104333 - 0.000000000000 8.422792213086 0.000000000000 - 0.000000104333 0.000000000000 5.369877296255 + 3.052914916732 0.000000000000 0.000000104337 + 0.000000000000 8.422792213373 0.000000000000 + 0.000000104337 0.000000000000 5.369877296642 Mulliken analysis of the total density -------------------------------------- @@ -205456,17 +206336,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.923309 0.000000 -0.195861 2 2 0 0 -2.929888 0.000000 5.328184 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.591896 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.382162 0.000000 2.732594 NWChem Property Module @@ -205479,18 +206359,18 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9233090579 A.U. DMX 0.0000000042 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9233090579 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9233090579 A.U. Dipole moment 2.3468352755 Debye(s) DMX 0.0000000108 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -2.3468352755 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) Total dipole 2.3468352755 DEBYE(S) @@ -205511,8 +206391,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -205526,7 +206406,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 116.1s + Forming initial guess at 225.5s Loading old vectors from job with title : @@ -205534,7 +206414,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 116.1s + Starting SCF solution at 225.5s @@ -205549,99 +206429,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9719741410 5.58D-02 2.75D-02 108.8 - 2 -75.9722290970 1.62D-03 9.17D-04 108.8 - 3 -75.9722295786 1.87D-06 1.02D-06 108.9 - 4 -75.9722295786 9.53D-08 4.53D-08 108.9 + 1 -75.9719741410 5.58D-02 2.75D-02 221.3 + 2 -75.9722290970 1.62D-03 9.17D-04 221.4 + 3 -75.9722295786 1.87D-06 1.02D-06 221.5 + 4 -75.9722295786 9.53D-08 4.53D-08 221.5 Final RHF results ------------------ - Total SCF energy = -75.972229578620 - One-electron energy = -120.826229835219 - Two-electron energy = 36.884505125116 - Nuclear repulsion energy = 7.969495131483 + Total SCF energy = -75.972229578616 + One-electron energy = -120.826229835282 + Two-electron energy = 36.884505125171 + Nuclear repulsion energy = 7.969495131495 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5849 - 2 -1.2773 - 3 -0.6394 - 4 -0.5376 - 5 -0.4893 - 6 0.1735 - 7 0.2611 - 8 0.9791 - 9 0.9968 - 10 1.1422 - 11 1.1687 - 12 1.3626 - 13 1.4091 - 14 2.0618 - 15 2.0636 + 1 -20.5849 + 2 -1.2773 + 3 -0.6394 + 4 -0.5376 + 5 -0.4893 + 6 0.1735 + 7 0.2611 + 8 0.9791 + 9 0.9968 + 10 1.1422 + 11 1.1687 + 12 1.3626 + 13 1.4091 + 14 2.0618 + 15 2.0636 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.277348D+00 - MO Center= -9.9D-09, -3.6D-15, -7.1D-03, r^2= 5.3D-01 + MO Center= -9.9D-09, -1.1D-14, -7.1D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.490815 1 O s 2 0.483514 1 O s 1 -0.214678 1 O s Vector 3 Occ=2.000000D+00 E=-6.393973D-01 - MO Center= 1.9D-09, 1.3D-14, -1.2D-01, r^2= 9.3D-01 + MO Center= 1.9D-09, 2.2D-15, -1.2D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.482743 1 O px 7 0.326457 1 O px 16 -0.216662 2 H s 18 0.216662 3 H s Vector 4 Occ=2.000000D+00 E=-5.376332D-01 - MO Center= 1.5D-08, 3.7D-14, 1.0D-01, r^2= 8.1D-01 + MO Center= 1.5D-08, -4.9D-15, 1.0D-01, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.542092 1 O pz 9 0.408881 1 O pz 6 0.284830 1 O s 2 0.150793 1 O s Vector 5 Occ=2.000000D+00 E=-4.893213D-01 - MO Center= -2.0D-09, 7.2D-15, 1.1D-01, r^2= 6.0D-01 + MO Center= -2.0D-09, 9.2D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644378 1 O py 8 0.506610 1 O py Vector 6 Occ=0.000000D+00 E= 1.734740D-01 - MO Center= 9.6D-08, -3.6D-14, -5.9D-01, r^2= 2.6D+00 + MO Center= 9.6D-08, 8.5D-15, -5.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.107487 1 O s 19 -0.907347 3 H s - 17 -0.907347 2 H s 9 -0.503229 1 O pz + 6 1.107487 1 O s 17 -0.907347 2 H s + 19 -0.907347 3 H s 9 -0.503229 1 O pz 5 -0.268053 1 O pz Vector 7 Occ=0.000000D+00 E= 2.611027D-01 - MO Center= -1.1D-07, 1.2D-16, -5.7D-01, r^2= 2.6D+00 + MO Center= -1.1D-07, -4.4D-16, -5.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.118334 2 H s 19 -1.118334 3 H s 7 0.772086 1 O px 3 0.370563 1 O px Vector 8 Occ=0.000000D+00 E= 9.790873D-01 - MO Center= 7.8D-07, 4.1D-16, -3.1D-01, r^2= 1.9D+00 + MO Center= 7.8D-07, -8.7D-16, -3.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.839865 3 H s 16 -0.839864 2 H s - 19 -0.775172 3 H s 17 0.775172 2 H s + 16 -0.839864 2 H s 18 0.839865 3 H s + 17 0.775172 2 H s 19 -0.775172 3 H s 12 -0.353804 1 O dxz 3 -0.234497 1 O px 7 -0.156588 1 O px Vector 9 Occ=0.000000D+00 E= 9.967802D-01 - MO Center= -7.3D-07, 1.3D-14, -5.5D-01, r^2= 1.6D+00 + MO Center= -7.3D-07, -3.4D-15, -5.5D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.830709 2 H s 18 0.830708 3 H s @@ -205650,23 +206530,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.301085 1 O pz 13 -0.209733 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.142248D+00 - MO Center= 4.9D-09, 1.9D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 4.9D-09, -4.7D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.939621 1 O s 2 -0.965463 1 O s 5 -0.714727 1 O pz 9 0.646988 1 O pz 15 -0.351471 1 O dzz 10 -0.342135 1 O dxx - 13 -0.331764 1 O dyy 19 -0.226173 3 H s - 17 -0.226173 2 H s + 13 -0.331764 1 O dyy 17 -0.226173 2 H s + 19 -0.226173 3 H s Vector 11 Occ=0.000000D+00 E= 1.168733D+00 - MO Center= -1.4D-09, -2.4D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.4D-09, 3.9D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038536 1 O py 4 -0.959592 1 O py Vector 12 Occ=0.000000D+00 E= 1.362621D+00 - MO Center= -1.7D-08, -9.7D-16, 2.1D-01, r^2= 1.3D+00 + MO Center= -1.7D-08, -1.2D-15, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.502404 1 O px 3 -0.994997 1 O px @@ -205674,24 +206554,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.176358 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.409091D+00 - MO Center= -5.1D-09, 8.9D-15, -4.0D-01, r^2= 1.2D+00 + MO Center= -5.1D-09, 3.0D-14, -4.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.896121 1 O s 2 -1.239236 1 O s 9 -1.127042 1 O pz 5 0.627189 1 O pz 10 -0.604846 1 O dxx 17 -0.565655 2 H s 19 -0.565655 3 H s 15 -0.362936 1 O dzz - 18 -0.312855 3 H s 16 -0.312855 2 H s + 16 -0.312855 2 H s 18 -0.312855 3 H s Vector 14 Occ=0.000000D+00 E= 2.061781D+00 - MO Center= -7.1D-10, 1.1D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -7.1D-10, -1.7D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013127 1 O dzz 10 -0.537643 1 O dxx 13 -0.422517 1 O dyy 6 -0.157744 1 O s Vector 15 Occ=0.000000D+00 E= 2.063643D+00 - MO Center= -1.3D-11, -1.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.3D-11, -3.0D-16, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -205703,9 +206583,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.677616181586 0.000000000000 0.000000106984 - 0.000000000000 8.426063238091 0.000000000000 - 0.000000106984 0.000000000000 5.748447056505 + 2.677616180896 0.000000000000 0.000000106988 + 0.000000000000 8.426063238111 0.000000000000 + 0.000000106988 0.000000000000 5.748447057215 Mulliken analysis of the total density -------------------------------------- @@ -205721,17 +206601,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.884264 0.000000 -0.122837 2 2 0 0 -2.695461 0.000000 5.703815 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.588099 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.528161 0.000000 2.394817 NWChem Property Module @@ -205746,19 +206626,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8842636062 A.U. + Dipole moment 0.8842636061 A.U. DMX 0.0000000057 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8842636062 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8842636061 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8842636062 A.U. + Total dipole 0.8842636061 A.U. - Dipole moment 2.2475908862 Debye(s) + Dipole moment 2.2475908861 Debye(s) DMX 0.0000000145 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2475908862 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2475908861 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2475908862 DEBYE(S) + Total dipole 2.2475908861 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -205776,8 +206656,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -205791,7 +206671,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 116.2s + Forming initial guess at 225.7s Loading old vectors from job with title : @@ -205799,7 +206679,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 116.2s + Starting SCF solution at 225.7s @@ -205814,99 +206694,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9692167068 5.53D-02 2.67D-02 108.9 - 2 -75.9694529120 3.07D-03 2.20D-03 109.0 - 3 -75.9694548217 4.24D-06 2.21D-06 109.0 - 4 -75.9694548217 8.75D-08 4.13D-08 109.0 + 1 -75.9692167068 5.53D-02 2.67D-02 221.6 + 2 -75.9694529120 3.07D-03 2.20D-03 221.6 + 3 -75.9694548217 4.24D-06 2.21D-06 221.7 + 4 -75.9694548217 8.75D-08 4.13D-08 221.8 Final RHF results ------------------ - Total SCF energy = -75.969454821684 - One-electron energy = -120.835245455631 - Two-electron energy = 36.904389967774 - Nuclear repulsion energy = 7.961400666173 + Total SCF energy = -75.969454821686 + One-electron energy = -120.835245455920 + Two-electron energy = 36.904389967927 + Nuclear repulsion energy = 7.961400666307 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5805 - 2 -1.2734 - 3 -0.6458 - 4 -0.5273 - 5 -0.4862 - 6 0.1711 - 7 0.2640 - 8 0.9765 - 9 0.9987 - 10 1.1486 - 11 1.1711 - 12 1.3752 - 13 1.3845 - 14 2.0616 - 15 2.0750 + 1 -20.5805 + 2 -1.2734 + 3 -0.6458 + 4 -0.5273 + 5 -0.4862 + 6 0.1711 + 7 0.2640 + 8 0.9765 + 9 0.9987 + 10 1.1486 + 11 1.1711 + 12 1.3752 + 13 1.3845 + 14 2.0616 + 15 2.0750 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.273436D+00 - MO Center= -1.1D-08, -2.9D-15, -3.3D-03, r^2= 5.3D-01 + MO Center= -1.1D-08, -1.2D-14, -3.3D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.490956 1 O s 2 0.483634 1 O s 1 -0.214826 1 O s Vector 3 Occ=2.000000D+00 E=-6.458238D-01 - MO Center= 4.0D-09, 1.3D-14, -1.1D-01, r^2= 9.3D-01 + MO Center= 4.0D-09, 2.2D-15, -1.1D-01, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.479667 1 O px 7 0.324502 1 O px 16 -0.218112 2 H s 18 0.218112 3 H s Vector 4 Occ=2.000000D+00 E=-5.273051D-01 - MO Center= 1.4D-08, 4.3D-14, 1.1D-01, r^2= 8.0D-01 + MO Center= 1.4D-08, -5.5D-15, 1.1D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.549000 1 O pz 9 0.418191 1 O pz 6 0.277492 1 O s Vector 5 Occ=2.000000D+00 E=-4.862138D-01 - MO Center= -2.1D-09, -1.0D-15, 1.0D-01, r^2= 6.0D-01 + MO Center= -2.1D-09, 9.5D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643255 1 O py 8 0.507855 1 O py Vector 6 Occ=0.000000D+00 E= 1.710637D-01 - MO Center= 1.0D-07, -3.5D-14, -5.4D-01, r^2= 2.6D+00 + MO Center= 1.0D-07, 8.0D-15, -5.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.115020 1 O s 19 -0.907118 3 H s - 17 -0.907118 2 H s 9 -0.479100 1 O pz + 6 1.115020 1 O s 17 -0.907118 2 H s + 19 -0.907118 3 H s 9 -0.479100 1 O pz 5 -0.259243 1 O pz Vector 7 Occ=0.000000D+00 E= 2.639921D-01 - MO Center= -1.1D-07, 1.5D-16, -5.4D-01, r^2= 2.7D+00 + MO Center= -1.1D-07, -4.6D-16, -5.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.119871 2 H s 19 -1.119871 3 H s 7 0.788057 1 O px 3 0.368620 1 O px Vector 8 Occ=0.000000D+00 E= 9.764886D-01 - MO Center= 6.7D-07, 1.2D-14, -5.2D-01, r^2= 1.6D+00 + MO Center= 6.7D-07, -6.7D-15, -5.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.837006 3 H s 16 0.837005 2 H s - 19 -0.694103 3 H s 17 -0.694103 2 H s + 16 0.837005 2 H s 18 0.837006 3 H s + 17 -0.694103 2 H s 19 -0.694103 3 H s 6 0.598458 1 O s 2 -0.321446 1 O s 5 0.262737 1 O pz 13 -0.182495 1 O dyy Vector 9 Occ=0.000000D+00 E= 9.987110D-01 - MO Center= -6.2D-07, 4.0D-16, -2.8D-01, r^2= 1.9D+00 + MO Center= -6.2D-07, -8.6D-16, -2.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.842372 2 H s 18 -0.842371 3 H s @@ -205914,23 +206794,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.357604 1 O dxz 3 0.274539 1 O px Vector 10 Occ=0.000000D+00 E= 1.148637D+00 - MO Center= 6.2D-09, 2.4D-13, 6.1D-01, r^2= 1.1D+00 + MO Center= 6.2D-09, -5.2D-13, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.899429 1 O s 2 -0.943105 1 O s 5 -0.728988 1 O pz 9 0.674110 1 O pz 15 -0.342056 1 O dzz 10 -0.331577 1 O dxx - 13 -0.325436 1 O dyy 19 -0.234600 3 H s - 17 -0.234600 2 H s + 13 -0.325436 1 O dyy 17 -0.234600 2 H s + 19 -0.234600 3 H s Vector 11 Occ=0.000000D+00 E= 1.171095D+00 - MO Center= -1.5D-09, -2.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.5D-09, 4.2D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037970 1 O py 4 -0.960345 1 O py Vector 12 Occ=0.000000D+00 E= 1.375201D+00 - MO Center= 2.7D-10, -4.8D-16, 2.3D-01, r^2= 1.2D+00 + MO Center= 2.7D-10, -1.4D-15, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.534321 1 O px 3 -0.988404 1 O px @@ -205938,23 +206818,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.211994 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.384486D+00 - MO Center= -2.4D-08, 1.1D-14, -4.1D-01, r^2= 1.2D+00 + MO Center= -2.4D-08, 4.1D-14, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.953347 1 O s 2 -1.276195 1 O s 9 -1.065860 1 O pz 5 0.623560 1 O pz 10 -0.599476 1 O dxx 17 -0.598488 2 H s 19 -0.598488 3 H s 15 -0.360949 1 O dzz - 13 -0.288368 1 O dyy 18 -0.251342 3 H s + 13 -0.288368 1 O dyy 16 -0.251342 2 H s Vector 14 Occ=0.000000D+00 E= 2.061582D+00 - MO Center= -2.3D-10, -1.3D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.3D-10, -4.1D-16, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.074969D+00 - MO Center= -7.7D-10, 1.3D-14, 1.6D-01, r^2= 6.2D-01 + MO Center= -7.7D-10, -2.0D-14, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.014706 1 O dzz 13 -0.510894 1 O dyy @@ -205967,9 +206847,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.326922581786 0.000000000000 0.000000109499 - 0.000000000000 8.466833124329 0.000000000000 - 0.000000109499 0.000000000000 6.139910542543 + 2.326922581165 0.000000000000 0.000000109503 + 0.000000000000 8.466833124080 0.000000000000 + 0.000000109503 0.000000000000 6.139910542915 Mulliken analysis of the total density -------------------------------------- @@ -205985,17 +206865,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.843289 0.000000 -0.049813 2 2 0 0 -2.457112 0.000000 6.092239 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.588637 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.669774 0.000000 2.080099 NWChem Property Module @@ -206010,19 +206890,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8432889609 A.U. + Dipole moment 0.8432889608 A.U. DMX 0.0000000073 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8432889609 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8432889608 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8432889609 A.U. + Total dipole 0.8432889608 A.U. - Dipole moment 2.1434429391 Debye(s) + Dipole moment 2.1434429389 Debye(s) DMX 0.0000000187 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1434429391 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1434429389 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1434429391 DEBYE(S) + Total dipole 2.1434429389 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -206040,8 +206920,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -206055,7 +206935,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 116.4s + Forming initial guess at 226.0s Loading old vectors from job with title : @@ -206063,7 +206943,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 116.4s + Starting SCF solution at 226.0s @@ -206078,99 +206958,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9639800484 5.60D-02 2.65D-02 109.1 - 2 -75.9642152052 1.62D-03 1.05D-03 109.1 - 3 -75.9642157111 1.32D-06 8.40D-07 109.2 - 4 -75.9642157111 3.08D-08 1.41D-08 109.2 + 1 -75.9639800484 5.60D-02 2.65D-02 221.8 + 2 -75.9642152052 1.62D-03 1.05D-03 221.9 + 3 -75.9642157111 1.32D-06 8.40D-07 222.0 + 4 -75.9642157111 3.08D-08 1.41D-08 222.1 Final RHF results ------------------ - Total SCF energy = -75.964215711055 - One-electron energy = -120.812534315542 - Two-electron energy = 36.912143228562 - Nuclear repulsion energy = 7.936175375925 + Total SCF energy = -75.964215711064 + One-electron energy = -120.812534316076 + Two-electron energy = 36.912143228821 + Nuclear repulsion energy = 7.936175376191 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5760 - 2 -1.2686 - 3 -0.6502 - 4 -0.5166 - 5 -0.4827 - 6 0.1670 - 7 0.2660 - 8 0.9540 - 9 1.0180 - 10 1.1550 - 11 1.1737 - 12 1.3629 - 13 1.3906 - 14 2.0604 - 15 2.0878 + 1 -20.5760 + 2 -1.2686 + 3 -0.6502 + 4 -0.5166 + 5 -0.4827 + 6 0.1670 + 7 0.2660 + 8 0.9540 + 9 1.0180 + 10 1.1550 + 11 1.1737 + 12 1.3629 + 13 1.3906 + 14 2.0604 + 15 2.0878 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.268568D+00 - MO Center= -1.1D-08, -2.0D-15, 1.1D-03, r^2= 5.3D-01 + MO Center= -1.1D-08, -1.2D-14, 1.1D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.491629 1 O s 2 0.483696 1 O s 1 -0.215002 1 O s Vector 3 Occ=2.000000D+00 E=-6.501982D-01 - MO Center= 5.6D-09, 1.3D-14, -1.1D-01, r^2= 9.4D-01 + MO Center= 5.6D-09, 2.2D-15, -1.1D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.476550 1 O px 7 0.323378 1 O px 16 -0.219064 2 H s 18 0.219064 3 H s Vector 4 Occ=2.000000D+00 E=-5.166494D-01 - MO Center= 1.3D-08, 5.1D-14, 1.1D-01, r^2= 7.9D-01 + MO Center= 1.3D-08, -6.6D-15, 1.1D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.555577 1 O pz 9 0.427656 1 O pz 6 0.269016 1 O s Vector 5 Occ=2.000000D+00 E=-4.827417D-01 - MO Center= -2.2D-09, -1.2D-14, 9.9D-02, r^2= 6.0D-01 + MO Center= -2.2D-09, 9.8D-14, 9.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642124 1 O py 8 0.509110 1 O py Vector 6 Occ=0.000000D+00 E= 1.669616D-01 - MO Center= 1.0D-07, -3.3D-14, -4.9D-01, r^2= 2.7D+00 + MO Center= 1.0D-07, 7.5D-15, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.115674 1 O s 19 -0.902165 3 H s - 17 -0.902165 2 H s 9 -0.453174 1 O pz + 6 1.115674 1 O s 17 -0.902165 2 H s + 19 -0.902165 3 H s 9 -0.453174 1 O pz 5 -0.250530 1 O pz Vector 7 Occ=0.000000D+00 E= 2.660222D-01 - MO Center= -1.2D-07, 2.0D-16, -5.1D-01, r^2= 2.8D+00 + MO Center= -1.2D-07, -4.6D-16, -5.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.119826 2 H s 19 -1.119825 3 H s 7 0.802506 1 O px 3 0.366840 1 O px Vector 8 Occ=0.000000D+00 E= 9.539731D-01 - MO Center= 2.7D-07, 1.1D-14, -4.8D-01, r^2= 1.7D+00 + MO Center= 2.7D-07, -1.0D-14, -4.8D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.838262 3 H s 16 0.838262 2 H s - 19 -0.687660 3 H s 17 -0.687660 2 H s + 16 0.838262 2 H s 18 0.838262 3 H s + 17 -0.687660 2 H s 19 -0.687660 3 H s 6 0.482956 1 O s 2 -0.259435 1 O s 5 0.225649 1 O pz 13 -0.156418 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.017977D+00 - MO Center= -2.1D-07, 4.7D-16, -2.5D-01, r^2= 1.8D+00 + MO Center= -2.1D-07, -8.6D-16, -2.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.843545 2 H s 18 -0.843545 3 H s @@ -206178,48 +207058,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.356838 1 O dxz 3 0.320594 1 O px Vector 10 Occ=0.000000D+00 E= 1.155042D+00 - MO Center= 7.2D-09, 3.0D-13, 6.0D-01, r^2= 1.1D+00 + MO Center= 7.2D-09, -5.7D-13, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.852269 1 O s 2 -0.917688 1 O s 5 -0.744415 1 O pz 9 0.701431 1 O pz 15 -0.332134 1 O dzz 10 -0.320059 1 O dxx - 13 -0.317770 1 O dyy 19 -0.239989 3 H s - 17 -0.239989 2 H s + 13 -0.317770 1 O dyy 17 -0.239989 2 H s + 19 -0.239989 3 H s Vector 11 Occ=0.000000D+00 E= 1.173682D+00 - MO Center= -1.5D-09, -3.4D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.5D-09, 4.7D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037398 1 O py 4 -0.961101 1 O py Vector 12 Occ=0.000000D+00 E= 1.362870D+00 - MO Center= 6.4D-10, 1.3D-14, -4.2D-01, r^2= 1.3D+00 + MO Center= 6.4D-10, 5.6D-14, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.993298 1 O s 2 -1.306802 1 O s 9 -1.002054 1 O pz 17 -0.623323 2 H s 19 -0.623323 3 H s 5 0.615274 1 O pz 10 -0.589682 1 O dxx 15 -0.365705 1 O dzz - 13 -0.323396 1 O dyy 18 -0.195101 3 H s + 13 -0.323396 1 O dyy 16 -0.195101 2 H s Vector 13 Occ=0.000000D+00 E= 1.390577D+00 - MO Center= -2.5D-08, -2.6D-16, 2.5D-01, r^2= 1.2D+00 + MO Center= -2.5D-08, -1.9D-15, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.565425 1 O px 3 -0.977648 1 O px 17 0.564304 2 H s 19 -0.564304 3 H s - 12 0.255077 1 O dxz 18 -0.154605 3 H s - 16 0.154605 2 H s + 12 0.255077 1 O dxz 16 0.154605 2 H s + 18 -0.154605 3 H s Vector 14 Occ=0.000000D+00 E= 2.060353D+00 - MO Center= -4.0D-10, -1.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -4.0D-10, 3.0D-16, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.087801D+00 - MO Center= -8.7D-10, 1.2D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -8.7D-10, -2.1D-14, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.006459 1 O dzz 13 -0.586906 1 O dyy @@ -206232,9 +207112,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.000834117431 0.000000000000 0.000000111877 - 0.000000000000 8.545101871799 0.000000000000 - 0.000000111877 0.000000000000 6.544267754367 + 2.000834116876 0.000000000000 0.000000111881 + 0.000000000000 8.545101871256 0.000000000000 + 0.000000111881 0.000000000000 6.544267754379 Mulliken analysis of the total density -------------------------------------- @@ -206253,14 +207133,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.800224 0.000000 0.023211 2 2 0 0 -2.213677 0.000000 6.493456 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.593524 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.806589 0.000000 1.788440 NWChem Property Module @@ -206275,19 +207155,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8002242134 A.U. + Dipole moment 0.8002242133 A.U. DMX 0.0000000092 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8002242134 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8002242133 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8002242134 A.U. + Total dipole 0.8002242133 A.U. - Dipole moment 2.0339824419 Debye(s) + Dipole moment 2.0339824417 Debye(s) DMX 0.0000000234 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0339824419 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0339824417 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0339824419 DEBYE(S) + Total dipole 2.0339824417 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -206305,8 +207185,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -206320,7 +207200,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 116.5s + Forming initial guess at 226.3s Loading old vectors from job with title : @@ -206328,7 +207208,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 116.5s + Starting SCF solution at 226.3s @@ -206343,99 +207223,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9564143549 5.76D-02 2.67D-02 109.2 - 2 -75.9566603204 1.87D-03 1.13D-03 109.2 - 3 -75.9566609863 1.73D-06 1.10D-06 109.3 - 4 -75.9566609863 2.73D-08 1.05D-08 109.3 + 1 -75.9564143549 5.76D-02 2.67D-02 222.1 + 2 -75.9566603204 1.87D-03 1.13D-03 222.2 + 3 -75.9566609863 1.73D-06 1.10D-06 222.3 + 4 -75.9566609863 2.73D-08 1.05D-08 222.3 Final RHF results ------------------ - Total SCF energy = -75.956660986302 - One-electron energy = -120.759151468439 - Two-electron energy = 36.908391370112 - Nuclear repulsion energy = 7.894099112025 + Total SCF energy = -75.956660986319 + One-electron energy = -120.759151469227 + Two-electron energy = 36.908391370478 + Nuclear repulsion energy = 7.894099112430 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5714 - 2 -1.2627 - 3 -0.6524 - 4 -0.5058 - 5 -0.4789 - 6 0.1612 - 7 0.2673 - 8 0.9311 - 9 1.0355 - 10 1.1614 - 11 1.1765 - 12 1.3440 - 13 1.4096 - 14 2.0601 - 15 2.0997 + 1 -20.5714 + 2 -1.2627 + 3 -0.6524 + 4 -0.5058 + 5 -0.4789 + 6 0.1612 + 7 0.2673 + 8 0.9311 + 9 1.0355 + 10 1.1614 + 11 1.1765 + 12 1.3440 + 13 1.4096 + 14 2.0601 + 15 2.0997 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.262739D+00 - MO Center= -1.2D-08, -8.9D-16, 5.9D-03, r^2= 5.4D-01 + MO Center= -1.2D-08, -1.3D-14, 5.9D-03, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.492814 1 O s 2 0.483677 1 O s 1 -0.215199 1 O s Vector 3 Occ=2.000000D+00 E=-6.523771D-01 - MO Center= 6.9D-09, 1.3D-14, -9.6D-02, r^2= 9.6D-01 + MO Center= 6.9D-09, 2.2D-15, -9.6D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.473262 1 O px 7 0.323032 1 O px 16 -0.219571 2 H s 18 0.219571 3 H s Vector 4 Occ=2.000000D+00 E=-5.058055D-01 - MO Center= 1.2D-08, 6.2D-14, 1.1D-01, r^2= 7.8D-01 + MO Center= 1.2D-08, -8.3D-15, 1.1D-01, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.561929 1 O pz 9 0.437269 1 O pz 6 0.259252 1 O s Vector 5 Occ=2.000000D+00 E=-4.788663D-01 - MO Center= -2.3D-09, -2.9D-14, 9.5D-02, r^2= 6.0D-01 + MO Center= -2.3D-09, 1.0D-13, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640974 1 O py 8 0.510386 1 O py Vector 6 Occ=0.000000D+00 E= 1.611517D-01 - MO Center= 1.1D-07, -3.1D-14, -4.4D-01, r^2= 2.7D+00 + MO Center= 1.1D-07, 7.0D-15, -4.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.109733 1 O s 19 -0.892780 3 H s - 17 -0.892780 2 H s 9 -0.425592 1 O pz + 6 1.109733 1 O s 17 -0.892780 2 H s + 19 -0.892780 3 H s 9 -0.425592 1 O pz 5 -0.241606 1 O pz Vector 7 Occ=0.000000D+00 E= 2.672705D-01 - MO Center= -1.2D-07, 2.5D-16, -4.8D-01, r^2= 2.9D+00 + MO Center= -1.2D-07, -5.1D-16, -4.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.117914 2 H s 19 -1.117914 3 H s 7 0.815388 1 O px 3 0.365404 1 O px Vector 8 Occ=0.000000D+00 E= 9.310801D-01 - MO Center= 1.9D-07, 1.0D-14, -4.5D-01, r^2= 1.7D+00 + MO Center= 1.9D-07, -1.4D-14, -4.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.835760 3 H s 16 0.835759 2 H s - 19 -0.687571 3 H s 17 -0.687571 2 H s + 16 0.835759 2 H s 18 0.835760 3 H s + 17 -0.687571 2 H s 19 -0.687571 3 H s 6 0.393749 1 O s 2 -0.206383 1 O s 5 0.191819 1 O pz 10 0.161777 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.035474D+00 - MO Center= -1.3D-07, 5.0D-16, -2.4D-01, r^2= 1.8D+00 + MO Center= -1.3D-07, -8.3D-16, -2.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.842522 2 H s 18 -0.842522 3 H s @@ -206443,23 +207323,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.370989 1 O px 12 0.349366 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.161436D+00 - MO Center= 7.8D-09, 3.9D-13, 5.9D-01, r^2= 1.1D+00 + MO Center= 7.8D-09, -6.4D-13, 5.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.799264 1 O s 2 -0.889707 1 O s 5 -0.760584 1 O pz 9 0.728571 1 O pz - 15 -0.321653 1 O dzz 13 -0.308947 1 O dyy - 10 -0.307951 1 O dxx 19 -0.242720 3 H s - 17 -0.242720 2 H s + 15 -0.321653 1 O dzz 10 -0.307951 1 O dxx + 13 -0.308947 1 O dyy 17 -0.242720 2 H s + 19 -0.242720 3 H s Vector 11 Occ=0.000000D+00 E= 1.176532D+00 - MO Center= -1.6D-09, -4.3D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.6D-09, 5.2D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036813 1 O py 4 -0.961867 1 O py Vector 12 Occ=0.000000D+00 E= 1.344033D+00 - MO Center= -6.6D-09, 1.0D-14, -4.2D-01, r^2= 1.3D+00 + MO Center= -6.6D-09, 7.4D-14, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.018611 1 O s 2 -1.331537 1 O s @@ -206469,22 +207349,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.351880 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.409621D+00 - MO Center= -1.9D-08, -2.9D-16, 2.7D-01, r^2= 1.2D+00 + MO Center= -1.9D-08, -2.5D-15, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.593743 1 O px 3 -0.962299 1 O px 17 0.537874 2 H s 19 -0.537874 3 H s - 12 0.304122 1 O dxz 18 -0.203663 3 H s - 16 0.203663 2 H s + 12 0.304122 1 O dxz 16 0.203663 2 H s + 18 -0.203663 3 H s Vector 14 Occ=0.000000D+00 E= 2.060086D+00 - MO Center= -5.4D-10, -1.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -5.4D-10, 5.6D-16, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.099716D+00 - MO Center= -1.0D-09, 1.3D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.0D-09, -2.2D-14, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.991858 1 O dzz 13 -0.650360 1 O dyy @@ -206497,9 +207377,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.699350788522 0.000000000000 0.000000114119 - 0.000000000000 8.660869480501 0.000000000000 - 0.000000114119 0.000000000000 6.961518691979 + 1.699350788029 0.000000000000 0.000000114123 + 0.000000000000 8.660869479637 0.000000000000 + 0.000000114123 0.000000000000 6.961518691607 Mulliken analysis of the total density -------------------------------------- @@ -206518,14 +207398,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.754849 0.000000 0.096235 2 2 0 0 -1.963750 0.000000 6.907468 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.602671 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -4.938189 0.000000 1.519841 NWChem Property Module @@ -206540,19 +207420,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7548485302 A.U. + Dipole moment 0.7548485301 A.U. DMX 0.0000000113 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7548485302 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.7548485301 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7548485302 A.U. + Total dipole 0.7548485301 A.U. - Dipole moment 1.9186480876 Debye(s) + Dipole moment 1.9186480874 Debye(s) DMX 0.0000000288 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9186480876 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9186480874 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9186480876 DEBYE(S) + Total dipole 1.9186480874 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -206570,8 +207450,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -206585,7 +207465,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 116.7s + Forming initial guess at 226.6s Loading old vectors from job with title : @@ -206593,7 +207473,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 116.7s + Starting SCF solution at 226.6s @@ -206608,99 +207488,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9467024754 5.98D-02 2.71D-02 109.4 - 2 -75.9469709815 2.08D-03 1.25D-03 109.4 - 3 -75.9469718470 2.01D-06 1.18D-06 109.4 - 4 -75.9469718470 2.51D-08 1.01D-08 109.5 + 1 -75.9467024754 5.98D-02 2.71D-02 222.4 + 2 -75.9469709815 2.08D-03 1.25D-03 222.5 + 3 -75.9469718470 2.01D-06 1.18D-06 222.6 + 4 -75.9469718470 2.51D-08 1.01D-08 222.6 Final RHF results ------------------ - Total SCF energy = -75.946971846988 - One-electron energy = -120.676776859709 - Two-electron energy = 36.893999822172 - Nuclear repulsion energy = 7.835805190550 + Total SCF energy = -75.946971847017 + One-electron energy = -120.676776860763 + Two-electron energy = 36.893999822649 + Nuclear repulsion energy = 7.835805191097 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5667 - 2 -1.2560 - 3 -0.6523 - 4 -0.4949 - 5 -0.4746 - 6 0.1537 - 7 0.2678 - 8 0.9093 - 9 1.0498 - 10 1.1678 - 11 1.1797 - 12 1.3275 - 13 1.4331 - 14 2.0609 - 15 2.1106 + 1 -20.5667 + 2 -1.2560 + 3 -0.6523 + 4 -0.4949 + 5 -0.4746 + 6 0.1537 + 7 0.2678 + 8 0.9093 + 9 1.0498 + 10 1.1678 + 11 1.1797 + 12 1.3275 + 13 1.4331 + 14 2.0609 + 15 2.1106 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.255960D+00 - MO Center= -1.2D-08, 6.9D-16, 1.1D-02, r^2= 5.4D-01 + MO Center= -1.2D-08, -1.4D-14, 1.1D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.494484 1 O s 2 0.483561 1 O s 1 -0.215411 1 O s Vector 3 Occ=2.000000D+00 E=-6.522803D-01 - MO Center= 7.9D-09, 1.3D-14, -8.5D-02, r^2= 9.7D-01 + MO Center= 7.9D-09, 2.2D-15, -8.5D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.469688 1 O px 7 0.323382 1 O px 16 -0.219683 2 H s 18 0.219683 3 H s Vector 4 Occ=2.000000D+00 E=-4.949163D-01 - MO Center= 1.1D-08, 8.0D-14, 1.1D-01, r^2= 7.7D-01 + MO Center= 1.1D-08, -1.1D-14, 1.1D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.568148 1 O pz 9 0.446990 1 O pz 6 0.248055 1 O s Vector 5 Occ=2.000000D+00 E=-4.745508D-01 - MO Center= -2.3D-09, -5.3D-14, 9.1D-02, r^2= 6.0D-01 + MO Center= -2.3D-09, 1.1D-13, 9.1D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639795 1 O py 8 0.511694 1 O py Vector 6 Occ=0.000000D+00 E= 1.536634D-01 - MO Center= 1.1D-07, -2.9D-14, -3.9D-01, r^2= 2.7D+00 + MO Center= 1.1D-07, 6.4D-15, -3.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.097661 1 O s 19 -0.879458 3 H s - 17 -0.879458 2 H s 9 -0.396504 1 O pz + 6 1.097661 1 O s 17 -0.879458 2 H s + 19 -0.879458 3 H s 9 -0.396504 1 O pz 5 -0.232150 1 O pz Vector 7 Occ=0.000000D+00 E= 2.678230D-01 - MO Center= -1.2D-07, 3.4D-16, -4.4D-01, r^2= 3.0D+00 + MO Center= -1.2D-07, -5.5D-16, -4.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.113917 2 H s 19 -1.113916 3 H s 7 0.826630 1 O px 3 0.364466 1 O px Vector 8 Occ=0.000000D+00 E= 9.093419D-01 - MO Center= 1.5D-07, 1.2D-14, -4.2D-01, r^2= 1.8D+00 + MO Center= 1.5D-07, -1.7D-14, -4.2D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.831084 3 H s 16 0.831084 2 H s - 19 -0.693807 3 H s 17 -0.693807 2 H s + 16 0.831084 2 H s 18 0.831084 3 H s + 17 -0.693807 2 H s 19 -0.693807 3 H s 6 0.331297 1 O s 10 0.179463 1 O dxx 2 -0.163273 1 O s 5 0.162074 1 O pz Vector 9 Occ=0.000000D+00 E= 1.049811D+00 - MO Center= -9.4D-08, 5.2D-16, -2.2D-01, r^2= 1.9D+00 + MO Center= -9.4D-08, -7.8D-16, -2.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.838845 2 H s 18 -0.838845 3 H s @@ -206708,7 +207588,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.422386 1 O px 12 0.333736 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.167795D+00 - MO Center= 7.8D-09, 5.3D-13, 5.8D-01, r^2= 1.1D+00 + MO Center= 7.8D-09, -7.5D-13, 5.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.741641 1 O s 2 -0.859728 1 O s @@ -206718,13 +207598,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.243241 3 H s Vector 11 Occ=0.000000D+00 E= 1.179685D+00 - MO Center= -1.7D-09, -5.7D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -1.7D-09, 6.1D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036209 1 O py 4 -0.962651 1 O py Vector 12 Occ=0.000000D+00 E= 1.327484D+00 - MO Center= -1.1D-08, 4.3D-15, -4.2D-01, r^2= 1.3D+00 + MO Center= -1.1D-08, 9.7D-14, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.032277 1 O s 2 -1.351354 1 O s @@ -206734,22 +207614,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.374842 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.433078D+00 - MO Center= -1.5D-08, 1.6D-16, 2.8D-01, r^2= 1.2D+00 + MO Center= -1.5D-08, -3.0D-15, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.617261 1 O px 3 -0.942934 1 O px 17 0.506382 2 H s 19 -0.506382 3 H s - 12 0.356076 1 O dxz 18 -0.257590 3 H s - 16 0.257590 2 H s + 12 0.356076 1 O dxz 16 0.257590 2 H s + 18 -0.257590 3 H s Vector 14 Occ=0.000000D+00 E= 2.060889D+00 - MO Center= -6.5D-10, -1.3D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -6.5D-10, 9.5D-16, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.110564D+00 - MO Center= -1.1D-09, 1.4D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.1D-09, -2.3D-14, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.973988 1 O dzz 13 -0.701943 1 O dyy @@ -206762,9 +207642,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.422472595057 0.000000000000 0.000000116225 - 0.000000000000 8.814135950435 0.000000000000 - 0.000000116225 0.000000000000 7.391663355378 + 1.422472594624 0.000000000000 0.000000116228 + 0.000000000000 8.814135949223 0.000000000000 + 0.000000116228 0.000000000000 7.391663354599 Mulliken analysis of the total density -------------------------------------- @@ -206783,12 +207663,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.706910 0.000000 0.169259 2 2 0 0 -1.705783 0.000000 7.334273 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.615887 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.064133 0.000000 1.274300 @@ -206807,17 +207687,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7069096063 A.U. DMX 0.0000000137 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7069096063 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7069096063 A.U. - Dipole moment 1.7967985762 Debye(s) + Dipole moment 1.7967985760 Debye(s) DMX 0.0000000348 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7967985762 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.7967985760 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7967985762 DEBYE(S) + Total dipole 1.7967985760 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -206835,8 +207715,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -206850,7 +207730,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 116.8s + Forming initial guess at 226.8s Loading old vectors from job with title : @@ -206858,7 +207738,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 116.8s + Starting SCF solution at 226.8s @@ -206873,98 +207753,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9350528569 6.24D-02 2.76D-02 109.5 - 2 -75.9353538033 2.35D-03 1.42D-03 109.5 - 3 -75.9353549465 2.69D-06 1.47D-06 109.6 - 4 -75.9353549465 3.97D-08 2.31D-08 109.6 + 1 -75.9350528569 6.24D-02 2.76D-02 222.7 + 2 -75.9353538034 2.35D-03 1.42D-03 222.7 + 3 -75.9353549465 2.69D-06 1.47D-06 222.8 + 4 -75.9353549465 3.97D-08 2.31D-08 222.9 Final RHF results ------------------ - Total SCF energy = -75.935354946502 - One-electron energy = -120.567609428679 - Two-electron energy = 36.870012621788 - Nuclear repulsion energy = 7.762241860390 + Total SCF energy = -75.935354946520 + One-electron energy = -120.567609429788 + Two-electron energy = 36.870012622327 + Nuclear repulsion energy = 7.762241860941 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5618 - 2 -1.2483 - 3 -0.6499 - 4 -0.4841 - 5 -0.4698 - 6 0.1446 - 7 0.2678 - 8 0.8898 - 9 1.0599 - 10 1.1741 - 11 1.1832 - 12 1.3127 - 13 1.4613 - 14 2.0628 - 15 2.1204 + 1 -20.5618 + 2 -1.2483 + 3 -0.6499 + 4 -0.4841 + 5 -0.4698 + 6 0.1446 + 7 0.2678 + 8 0.8898 + 9 1.0599 + 10 1.1741 + 11 1.1832 + 12 1.3127 + 13 1.4613 + 14 2.0628 + 15 2.1204 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.248254D+00 - MO Center= -1.3D-08, 3.0D-15, 1.6D-02, r^2= 5.4D-01 + MO Center= -1.3D-08, -1.5D-14, 1.6D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.496608 1 O s 2 0.483337 1 O s 1 -0.215635 1 O s Vector 3 Occ=2.000000D+00 E=-6.498915D-01 - MO Center= 8.7D-09, 1.3D-14, -7.5D-02, r^2= 9.9D-01 + MO Center= 8.7D-09, 2.1D-15, -7.5D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.465734 1 O px 7 0.324305 1 O px 16 -0.219454 2 H s 18 0.219454 3 H s Vector 4 Occ=2.000000D+00 E=-4.841238D-01 - MO Center= 1.1D-08, 1.1D-13, 1.1D-01, r^2= 7.6D-01 + MO Center= 1.1D-08, -1.7D-14, 1.1D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.574309 1 O pz 9 0.456746 1 O pz 6 0.235286 1 O s Vector 5 Occ=2.000000D+00 E=-4.697646D-01 - MO Center= -2.4D-09, -9.5D-14, 8.7D-02, r^2= 6.0D-01 + MO Center= -2.4D-09, 1.2D-13, 8.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.638578 1 O py 8 0.513040 1 O py Vector 6 Occ=0.000000D+00 E= 1.445817D-01 - MO Center= 1.1D-07, -2.7D-14, -3.5D-01, r^2= 2.8D+00 + MO Center= 1.1D-07, 5.9D-15, -3.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.080077 1 O s 19 -0.862874 3 H s - 17 -0.862874 2 H s 9 -0.366065 1 O pz + 6 1.080077 1 O s 17 -0.862874 2 H s + 19 -0.862874 3 H s 9 -0.366065 1 O pz 5 -0.221844 1 O pz Vector 7 Occ=0.000000D+00 E= 2.677656D-01 - MO Center= -1.3D-07, 4.9D-16, -4.0D-01, r^2= 3.0D+00 + MO Center= -1.3D-07, -6.1D-16, -4.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.107656 2 H s 19 -1.107656 3 H s 7 0.836150 1 O px 3 0.364147 1 O px Vector 8 Occ=0.000000D+00 E= 8.898476D-01 - MO Center= 1.4D-07, 1.6D-14, -3.8D-01, r^2= 1.9D+00 + MO Center= 1.4D-07, -2.1D-14, -3.8D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.825621 3 H s 16 0.825621 2 H s - 19 -0.705356 3 H s 17 -0.705356 2 H s + 16 0.825621 2 H s 18 0.825621 3 H s + 17 -0.705356 2 H s 19 -0.705356 3 H s 6 0.292662 1 O s 10 0.192500 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.059870D+00 - MO Center= -7.5D-08, 5.4D-16, -2.1D-01, r^2= 1.9D+00 + MO Center= -7.5D-08, -7.1D-16, -2.1D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.832858 2 H s 18 -0.832858 3 H s @@ -206972,7 +207852,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.470379 1 O px 12 0.309857 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.174100D+00 - MO Center= 7.2D-09, 7.7D-13, 5.6D-01, r^2= 1.1D+00 + MO Center= 7.2D-09, -9.0D-13, 5.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.680563 1 O s 2 -0.828298 1 O s @@ -206982,13 +207862,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.241952 3 H s Vector 11 Occ=0.000000D+00 E= 1.183181D+00 - MO Center= -1.7D-09, -7.9D-13, 9.6D-02, r^2= 1.1D+00 + MO Center= -1.7D-09, 7.3D-13, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035582 1 O py 4 -0.963458 1 O py Vector 12 Occ=0.000000D+00 E= 1.312743D+00 - MO Center= -1.5D-08, -1.1D-14, -4.1D-01, r^2= 1.4D+00 + MO Center= -1.5D-08, 1.3D-13, -4.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.036828 1 O s 2 -1.367214 1 O s @@ -206998,22 +207878,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.393381 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.461281D+00 - MO Center= -1.0D-08, 7.9D-16, 3.0D-01, r^2= 1.2D+00 + MO Center= -1.0D-08, -3.5D-15, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.634832 1 O px 3 -0.921523 1 O px 17 0.471912 2 H s 19 -0.471912 3 H s - 12 0.406508 1 O dxz 18 -0.313157 3 H s - 16 0.313157 2 H s + 12 0.406508 1 O dxz 16 0.313157 2 H s + 18 -0.313157 3 H s Vector 14 Occ=0.000000D+00 E= 2.062842D+00 - MO Center= -7.6D-10, -1.4D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= -7.6D-10, 1.1D-15, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.120437D+00 - MO Center= -1.3D-09, 1.5D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.3D-09, -2.3D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.955246 1 O dzz 13 -0.743012 1 O dyy @@ -207026,9 +207906,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.170199537038 0.000000000000 0.000000118194 - 0.000000000000 9.004901281602 0.000000000000 - 0.000000118194 0.000000000000 7.834701744565 + 1.170199536251 0.000000000000 0.000000118197 + 0.000000000000 9.004901280374 0.000000000000 + 0.000000118197 0.000000000000 7.834701744124 Mulliken analysis of the total density -------------------------------------- @@ -207044,15 +207924,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.656148 0.000000 0.242283 2 2 0 0 -1.438196 0.000000 7.773871 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.632898 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.183952 0.000000 1.051818 @@ -207069,19 +207949,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6561481459 A.U. + Dipole moment 0.6561481458 A.U. DMX 0.0000000163 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6561481459 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6561481458 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6561481459 A.U. + Total dipole 0.6561481458 A.U. - Dipole moment 1.6677748383 Debye(s) + Dipole moment 1.6677748380 Debye(s) DMX 0.0000000415 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.6677748383 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.6677748380 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6677748383 DEBYE(S) + Total dipole 1.6677748380 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -207099,8 +207979,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -207114,7 +207994,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 117.0s + Forming initial guess at 227.1s Loading old vectors from job with title : @@ -207122,7 +208002,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 117.0s + Starting SCF solution at 227.1s @@ -207137,99 +208017,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9216933617 6.50D-02 2.80D-02 109.6 - 2 -75.9220348395 2.72D-03 1.59D-03 109.7 - 3 -75.9220363954 4.08D-06 2.13D-06 109.7 - 4 -75.9220363954 6.26D-08 3.56D-08 109.7 + 1 -75.9216933618 6.50D-02 2.80D-02 222.9 + 2 -75.9220348395 2.72D-03 1.59D-03 223.0 + 3 -75.9220363955 4.08D-06 2.13D-06 223.1 + 4 -75.9220363955 6.26D-08 3.56D-08 223.2 Final RHF results ------------------ - Total SCF energy = -75.922036395446 - One-electron energy = -120.434231541748 - Two-electron energy = 36.837575908592 - Nuclear repulsion energy = 7.674619237710 + Total SCF energy = -75.922036395476 + One-electron energy = -120.434231543082 + Two-electron energy = 36.837575909227 + Nuclear repulsion energy = 7.674619238379 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5566 - 2 -1.2397 - 3 -0.6453 - 4 -0.4736 - 5 -0.4645 - 6 0.1340 - 7 0.2672 - 8 0.8733 - 9 1.0650 - 10 1.1803 - 11 1.1871 - 12 1.2995 - 13 1.4939 - 14 2.0660 - 15 2.1295 + 1 -20.5566 + 2 -1.2397 + 3 -0.6453 + 4 -0.4736 + 5 -0.4645 + 6 0.1340 + 7 0.2672 + 8 0.8733 + 9 1.0650 + 10 1.1803 + 11 1.1871 + 12 1.2995 + 13 1.4939 + 14 2.0660 + 15 2.1295 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.239666D+00 - MO Center= -1.3D-08, 7.1D-15, 2.1D-02, r^2= 5.4D-01 + MO Center= -1.3D-08, -1.6D-14, 2.1D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.499163 1 O s 2 0.482997 1 O s 1 -0.215870 1 O s Vector 3 Occ=2.000000D+00 E=-6.452552D-01 - MO Center= 9.3D-09, 1.3D-14, -6.4D-02, r^2= 1.0D+00 + MO Center= 9.3D-09, 2.1D-15, -6.4D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.461320 1 O px 7 0.325636 1 O px 16 -0.218941 2 H s 18 0.218941 3 H s Vector 4 Occ=2.000000D+00 E=-4.735664D-01 - MO Center= 9.7D-09, 1.8D-13, 1.1D-01, r^2= 7.5D-01 + MO Center= 9.7D-09, -3.0D-14, 1.1D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.580478 1 O pz 9 0.466446 1 O pz 6 0.220808 1 O s Vector 5 Occ=2.000000D+00 E=-4.644881D-01 - MO Center= -2.5D-09, -1.8D-13, 8.3D-02, r^2= 6.1D-01 + MO Center= -2.5D-09, 1.4D-13, 8.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637318 1 O py 8 0.514431 1 O py Vector 6 Occ=0.000000D+00 E= 1.340499D-01 - MO Center= 1.1D-07, -2.6D-14, -3.0D-01, r^2= 2.8D+00 + MO Center= 1.1D-07, 5.5D-15, -3.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.057723 1 O s 19 -0.843840 3 H s - 17 -0.843840 2 H s 9 -0.334422 1 O pz - 5 -0.210374 1 O pz 18 -0.155926 3 H s - 16 -0.155926 2 H s + 6 1.057723 1 O s 17 -0.843840 2 H s + 19 -0.843840 3 H s 9 -0.334422 1 O pz + 5 -0.210374 1 O pz 16 -0.155926 2 H s + 18 -0.155926 3 H s Vector 7 Occ=0.000000D+00 E= 2.671775D-01 - MO Center= -1.3D-07, 7.6D-16, -3.6D-01, r^2= 3.1D+00 + MO Center= -1.3D-07, -7.2D-16, -3.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.098993 2 H s 19 -1.098993 3 H s 7 0.843866 1 O px 3 0.364535 1 O px Vector 8 Occ=0.000000D+00 E= 8.732506D-01 - MO Center= 1.3D-07, 2.7D-14, -3.4D-01, r^2= 2.0D+00 + MO Center= 1.3D-07, -2.6D-14, -3.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.820390 3 H s 16 0.820390 2 H s - 19 -0.720770 3 H s 17 -0.720770 2 H s + 16 0.820390 2 H s 18 0.820390 3 H s + 17 -0.720770 2 H s 19 -0.720770 3 H s 6 0.273577 1 O s 10 0.201972 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.065024D+00 - MO Center= -6.4D-08, 5.6D-16, -1.9D-01, r^2= 1.9D+00 + MO Center= -6.4D-08, -6.5D-16, -1.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.825717 2 H s 18 -0.825717 3 H s @@ -207238,7 +208118,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.151342 1 O px Vector 10 Occ=0.000000D+00 E= 1.180339D+00 - MO Center= 6.1D-09, 1.2D-12, 5.5D-01, r^2= 1.1D+00 + MO Center= 6.1D-09, -1.1D-12, 5.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.617171 1 O s 5 -0.809291 1 O pz @@ -207248,13 +208128,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.239193 3 H s Vector 11 Occ=0.000000D+00 E= 1.187052D+00 - MO Center= -1.8D-09, -1.2D-12, 9.1D-02, r^2= 1.1D+00 + MO Center= -1.8D-09, 9.3D-13, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034929 1 O py 4 -0.964292 1 O py Vector 12 Occ=0.000000D+00 E= 1.299458D+00 - MO Center= -1.8D-08, -4.9D-14, -4.0D-01, r^2= 1.4D+00 + MO Center= -1.8D-08, 1.7D-13, -4.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.034091 1 O s 2 -1.379873 1 O s @@ -207264,22 +208144,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.407450 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.493909D+00 - MO Center= -6.5D-09, 1.6D-15, 3.0D-01, r^2= 1.2D+00 + MO Center= -6.5D-09, -4.1D-15, 3.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.646853 1 O px 3 -0.901181 1 O px 12 0.450233 1 O dxz 17 0.436976 2 H s - 19 -0.436976 3 H s 18 -0.367047 3 H s - 16 0.367047 2 H s + 19 -0.436976 3 H s 16 0.367047 2 H s + 18 -0.367047 3 H s Vector 14 Occ=0.000000D+00 E= 2.065989D+00 - MO Center= -8.6D-10, -1.4D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= -8.6D-10, 1.0D-15, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.129537D+00 - MO Center= -1.4D-09, 1.7D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.4D-09, -2.3D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.937263 1 O dzz 13 -0.775228 1 O dyy @@ -207291,9 +208171,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.942531614463 0.000000000000 0.000000120027 - 0.000000000000 9.233165474001 0.000000000000 - 0.000000120027 0.000000000000 8.290633859538 + 0.942531613771 0.000000000000 0.000000120030 + 0.000000000000 9.233165472436 0.000000000000 + 0.000000120030 0.000000000000 8.290633858665 Mulliken analysis of the total density -------------------------------------- @@ -207309,15 +208189,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.602321 0.000000 0.315307 2 2 0 0 -1.159526 0.000000 8.226263 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.653355 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.297154 0.000000 0.852396 @@ -207334,19 +208214,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6023205529 A.U. + Dipole moment 0.6023205527 A.U. DMX 0.0000000192 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6023205529 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6023205527 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6023205529 A.U. + Total dipole 0.6023205527 A.U. - Dipole moment 1.5309577096 Debye(s) + Dipole moment 1.5309577093 Debye(s) DMX 0.0000000489 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.5309577096 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.5309577093 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5309577096 DEBYE(S) + Total dipole 1.5309577093 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -207364,8 +208244,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -207379,7 +208259,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 117.1s + Forming initial guess at 227.4s Loading old vectors from job with title : @@ -207387,7 +208267,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 117.1s + Starting SCF solution at 227.4s @@ -207402,99 +208282,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9068662338 6.74D-02 3.07D-02 109.8 - 2 -75.9072548737 3.12D-03 1.77D-03 109.8 - 3 -75.9072569884 5.92D-06 3.27D-06 109.8 - 4 -75.9072569884 4.07D-08 2.14D-08 109.9 + 1 -75.9068662338 6.74D-02 3.07D-02 223.2 + 2 -75.9072548737 3.12D-03 1.77D-03 223.3 + 3 -75.9072569884 5.92D-06 3.27D-06 223.4 + 4 -75.9072569884 4.07D-08 2.14D-08 223.5 Final RHF results ------------------ - Total SCF energy = -75.907256988364 - One-electron energy = -120.279451032175 - Two-electron energy = 36.797847176908 - Nuclear repulsion energy = 7.574346866902 + Total SCF energy = -75.907256988405 + One-electron energy = -120.279451033728 + Two-electron energy = 36.797847177636 + Nuclear repulsion energy = 7.574346867687 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5511 - 2 -1.2303 - 3 -0.6385 - 4 -0.4634 - 5 -0.4587 - 6 0.1223 - 7 0.2661 - 8 0.8598 - 9 1.0652 - 10 1.1865 - 11 1.1913 - 12 1.2874 - 13 1.5299 - 14 2.0703 - 15 2.1381 + 1 -20.5511 + 2 -1.2303 + 3 -0.6385 + 4 -0.4634 + 5 -0.4587 + 6 0.1223 + 7 0.2661 + 8 0.8598 + 9 1.0652 + 10 1.1865 + 11 1.1913 + 12 1.2874 + 13 1.5299 + 14 2.0703 + 15 2.1381 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.230259D+00 - MO Center= -1.3D-08, 1.8D-14, 2.6D-02, r^2= 5.5D-01 + MO Center= -1.3D-08, -1.9D-14, 2.6D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.502126 1 O s 2 0.482543 1 O s 1 -0.216118 1 O s Vector 3 Occ=2.000000D+00 E=-6.384729D-01 - MO Center= 9.9D-09, 1.3D-14, -5.2D-02, r^2= 1.0D+00 + MO Center= 9.9D-09, 2.1D-15, -5.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.456384 1 O px 7 0.327170 1 O px 16 -0.218205 2 H s 18 0.218205 3 H s Vector 4 Occ=2.000000D+00 E=-4.633764D-01 - MO Center= 8.7D-09, 4.0D-13, 1.1D-01, r^2= 7.4D-01 + MO Center= 8.7D-09, -7.9D-14, 1.1D-01, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.586703 1 O pz 9 0.475980 1 O pz 6 0.204486 1 O s Vector 5 Occ=2.000000D+00 E=-4.587184D-01 - MO Center= -2.5D-09, -4.5D-13, 7.9D-02, r^2= 6.1D-01 + MO Center= -2.5D-09, 2.0D-13, 7.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.636016 1 O py 8 0.515863 1 O py Vector 6 Occ=0.000000D+00 E= 1.222636D-01 - MO Center= 1.1D-07, -2.7D-14, -2.6D-01, r^2= 2.8D+00 + MO Center= 1.1D-07, 5.8D-15, -2.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.031412 1 O s 19 -0.823233 3 H s - 17 -0.823233 2 H s 9 -0.301699 1 O pz - 5 -0.197430 1 O pz 18 -0.167928 3 H s - 16 -0.167928 2 H s + 6 1.031412 1 O s 17 -0.823233 2 H s + 19 -0.823233 3 H s 9 -0.301699 1 O pz + 5 -0.197430 1 O pz 16 -0.167928 2 H s + 18 -0.167928 3 H s Vector 7 Occ=0.000000D+00 E= 2.661263D-01 - MO Center= -1.3D-07, 1.5D-15, -3.1D-01, r^2= 3.2D+00 + MO Center= -1.3D-07, -9.3D-16, -3.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.087822 2 H s 19 -1.087822 3 H s 7 0.849715 1 O px 3 0.365687 1 O px Vector 8 Occ=0.000000D+00 E= 8.598456D-01 - MO Center= 1.3D-07, 6.0D-14, -3.0D-01, r^2= 2.1D+00 + MO Center= 1.3D-07, -3.6D-14, -3.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.816068 3 H s 16 0.816068 2 H s - 19 -0.738582 3 H s 17 -0.738582 2 H s + 16 0.816068 2 H s 18 0.816068 3 H s + 17 -0.738582 2 H s 19 -0.738582 3 H s 6 0.269747 1 O s 10 0.208714 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.065186D+00 - MO Center= -5.8D-08, 6.7D-16, -1.7D-01, r^2= 2.0D+00 + MO Center= -5.8D-08, -6.3D-16, -1.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.818901 2 H s 18 -0.818901 3 H s @@ -207503,7 +208383,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.209255 1 O px Vector 10 Occ=0.000000D+00 E= 1.186507D+00 - MO Center= 4.9D-09, 2.6D-12, 5.3D-01, r^2= 1.1D+00 + MO Center= 4.9D-09, -1.6D-12, 5.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.552703 1 O s 9 0.829290 1 O pz @@ -207513,13 +208393,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.235269 3 H s Vector 11 Occ=0.000000D+00 E= 1.191320D+00 - MO Center= -1.9D-09, -2.4D-12, 8.7D-02, r^2= 1.1D+00 + MO Center= -1.9D-09, 1.4D-12, 8.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.034250 1 O py 4 -0.965152 1 O py Vector 12 Occ=0.000000D+00 E= 1.287407D+00 - MO Center= -1.9D-08, -1.7D-13, -3.9D-01, r^2= 1.4D+00 + MO Center= -1.9D-08, 2.5D-13, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.025254 1 O s 2 -1.389832 1 O s @@ -207529,22 +208409,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.417855 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.529878D+00 - MO Center= -2.7D-09, 4.2D-15, 3.0D-01, r^2= 1.1D+00 + MO Center= -2.7D-09, -5.9D-15, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.655117 1 O px 3 -0.885305 1 O px - 12 0.481878 1 O dxz 18 -0.416884 3 H s - 16 0.416884 2 H s 17 0.403684 2 H s + 12 0.481878 1 O dxz 16 0.416884 2 H s + 18 -0.416884 3 H s 17 0.403684 2 H s 19 -0.403684 3 H s Vector 14 Occ=0.000000D+00 E= 2.070334D+00 - MO Center= -9.6D-10, -1.5D-14, 8.9D-02, r^2= 6.1D-01 + MO Center= -9.6D-10, 2.6D-15, 8.9D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.138088D+00 - MO Center= -1.5D-09, 2.5D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.5D-09, -2.5D-14, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.920990 1 O dzz 13 -0.800237 1 O dyy @@ -207556,9 +208436,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.739468827334 0.000000000000 0.000000121723 - 0.000000000000 9.498928527633 0.000000000000 - 0.000000121723 0.000000000000 8.759459700299 + 0.739468826734 0.000000000000 0.000000121726 + 0.000000000000 9.498928525704 0.000000000000 + 0.000000121726 0.000000000000 8.759459698970 Mulliken analysis of the total density -------------------------------------- @@ -207574,15 +208454,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.545220 0.000000 0.388331 2 2 0 0 -0.868607 0.000000 8.691449 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.676850 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.403230 0.000000 0.676032 @@ -207599,19 +208479,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5452203546 A.U. + Dipole moment 0.5452203545 A.U. DMX 0.0000000224 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5452203546 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5452203545 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5452203546 A.U. + Total dipole 0.5452203545 A.U. - Dipole moment 1.3858223854 Debye(s) + Dipole moment 1.3858223850 Debye(s) DMX 0.0000000570 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.3858223854 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.3858223850 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.3858223854 DEBYE(S) + Total dipole 1.3858223850 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -207629,8 +208509,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -207644,7 +208524,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 117.3s + Forming initial guess at 227.7s Loading old vectors from job with title : @@ -207652,7 +208532,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 117.3s + Starting SCF solution at 227.7s @@ -207667,57 +208547,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8223744638 8.08D-01 4.16D-01 109.9 - 2 -75.8810334501 3.67D-01 1.89D-01 109.9 - 3 -75.8908800186 1.72D-01 7.89D-02 109.9 - 4 -75.8934490624 8.74D-03 4.59D-03 110.0 - 5 -75.8934578401 6.38D-05 3.11D-05 110.0 - 6 -75.8934578405 2.01D-08 8.67D-09 110.1 + 1 -75.8223744637 8.08D-01 4.16D-01 223.5 + 2 -75.8810334500 3.67D-01 1.89D-01 223.5 + 3 -75.8908800186 1.72D-01 7.89D-02 223.6 + 4 -75.8934490624 8.74D-03 4.59D-03 223.6 + 5 -75.8934578401 6.38D-05 3.11D-05 223.7 + 6 -75.8934578405 2.01D-08 8.67D-09 223.8 Final RHF results ------------------ - Total SCF energy = -75.893457840541 - One-electron energy = -119.316811612973 - Two-electron energy = 36.132031065219 - Nuclear repulsion energy = 7.291322707213 + Total SCF energy = -75.893457840493 + One-electron energy = -119.316811611125 + Two-electron energy = 36.132031064409 + Nuclear repulsion energy = 7.291322706223 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6249 - 2 -1.2685 - 3 -0.5862 - 4 -0.5421 - 5 -0.5047 - 6 0.1350 - 7 0.1947 - 8 0.9086 - 9 0.9451 - 10 1.0872 - 11 1.1550 - 12 1.2939 - 13 1.5073 - 14 2.0715 - 15 2.0717 + 1 -20.6249 + 2 -1.2685 + 3 -0.5862 + 4 -0.5421 + 5 -0.5047 + 6 0.1350 + 7 0.1947 + 8 0.9086 + 9 0.9451 + 10 1.0872 + 11 1.1550 + 12 1.2939 + 13 1.5073 + 14 2.0715 + 15 2.0717 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.268451D+00 - MO Center= -4.5D-09, 5.3D-15, 1.2D-02, r^2= 5.3D-01 + MO Center= -4.5D-09, -1.2D-14, 1.2D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.509008 1 O s 2 0.490079 1 O s 1 -0.216985 1 O s Vector 3 Occ=2.000000D+00 E=-5.861740D-01 - MO Center= -1.9D-08, 5.9D-14, -1.1D-01, r^2= 1.0D+00 + MO Center= -1.9D-08, -1.6D-14, -1.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.450369 1 O pz 9 0.328496 1 O pz @@ -207726,29 +208606,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.170117 2 H s 19 -0.170117 3 H s Vector 4 Occ=2.000000D+00 E=-5.421166D-01 - MO Center= 3.1D-08, 1.4D-14, -1.2D-01, r^2= 9.4D-01 + MO Center= 3.1D-08, 2.2D-15, -1.2D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.525361 1 O px 7 0.377186 1 O px - 19 0.209400 3 H s 17 -0.209400 2 H s - 18 0.174025 3 H s 16 -0.174025 2 H s + 17 -0.209400 2 H s 19 0.209400 3 H s + 16 -0.174025 2 H s 18 0.174025 3 H s Vector 5 Occ=2.000000D+00 E=-5.046938D-01 - MO Center= -1.5D-09, -6.9D-14, 1.5D-01, r^2= 5.8D-01 + MO Center= -1.5D-09, 1.2D-13, 1.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.655800 1 O py 8 0.494186 1 O py Vector 6 Occ=0.000000D+00 E= 1.349533D-01 - MO Center= 8.4D-08, -4.8D-14, -7.7D-01, r^2= 2.0D+00 + MO Center= 8.4D-08, 1.7D-14, -7.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.780485 1 O s 19 -0.731951 3 H s - 17 -0.731951 2 H s 9 -0.626348 1 O pz + 6 0.780485 1 O s 17 -0.731951 2 H s + 19 -0.731951 3 H s 9 -0.626348 1 O pz 5 -0.377645 1 O pz Vector 7 Occ=0.000000D+00 E= 1.947391D-01 - MO Center= -8.8D-08, 9.3D-16, -7.5D-01, r^2= 2.1D+00 + MO Center= -8.8D-08, -6.2D-16, -7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.057141 2 H s 19 -1.057141 3 H s @@ -207756,15 +208636,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.165996 2 H s 18 -0.165996 3 H s Vector 8 Occ=0.000000D+00 E= 9.085983D-01 - MO Center= 1.7D-07, -3.2D-17, -7.9D-01, r^2= 1.9D+00 + MO Center= 1.7D-07, -1.0D-16, -7.9D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.114724 3 H s 17 -1.114723 2 H s - 18 -0.848899 3 H s 16 0.848898 2 H s + 17 -1.114723 2 H s 19 1.114724 3 H s + 16 0.848898 2 H s 18 -0.848899 3 H s 12 0.307709 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.451218D-01 - MO Center= -1.4D-07, 4.1D-14, -8.3D-01, r^2= 1.5D+00 + MO Center= -1.4D-07, -1.2D-14, -8.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.034603 1 O s 16 0.756950 2 H s @@ -207774,7 +208654,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.228486 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.087193D+00 - MO Center= 1.7D-09, 3.4D-13, 6.0D-01, r^2= 1.2D+00 + MO Center= 1.7D-09, -4.4D-13, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.271906 1 O s 2 -1.173723 1 O s @@ -207784,36 +208664,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.187623 3 H s Vector 11 Occ=0.000000D+00 E= 1.154973D+00 - MO Center= -1.3D-09, -3.5D-13, 1.6D-01, r^2= 1.1D+00 + MO Center= -1.3D-09, 3.5D-13, 1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.044379 1 O py 4 -0.951823 1 O py Vector 12 Occ=0.000000D+00 E= 1.293943D+00 - MO Center= -8.1D-09, -2.6D-16, 2.1D-01, r^2= 1.3D+00 + MO Center= -8.1D-09, -7.8D-16, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.283415 1 O px 3 -0.980626 1 O px 17 0.521453 2 H s 19 -0.521453 3 H s Vector 13 Occ=0.000000D+00 E= 1.507283D+00 - MO Center= 4.5D-09, 1.5D-14, -4.5D-02, r^2= 1.2D+00 + MO Center= 4.5D-09, -7.3D-15, -4.5D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.890842 1 O s 9 -1.297122 1 O pz 2 -0.836771 1 O s 5 0.721281 1 O pz - 15 -0.561858 1 O dzz 18 -0.480185 3 H s - 16 -0.480185 2 H s 10 -0.263755 1 O dxx + 15 -0.561858 1 O dzz 16 -0.480185 2 H s + 18 -0.480185 3 H s 10 -0.263755 1 O dxx 17 -0.239766 2 H s 19 -0.239766 3 H s Vector 14 Occ=0.000000D+00 E= 2.071455D+00 - MO Center= -6.9D-10, -4.4D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -6.9D-10, 2.5D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731162 1 O dyz Vector 15 Occ=0.000000D+00 E= 2.071749D+00 - MO Center= -9.2D-10, 4.5D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= -9.2D-10, -2.9D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.013235 1 O dxx 15 -0.506701 1 O dzz @@ -207822,13 +208702,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 6.643319261203 0.000000000000 0.000000111283 - 0.000000000000 9.990585628224 0.000000000000 - 0.000000111283 0.000000000000 3.347266367021 + 6.643319261867 0.000000000000 0.000000111291 + 0.000000000000 9.990585630882 0.000000000000 + 0.000000111291 0.000000000000 3.347266369014 Mulliken analysis of the total density -------------------------------------- @@ -207844,15 +208724,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.120876 0.000000 -0.742439 2 2 0 0 -4.422709 0.000000 3.321277 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.755238 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.289071 0.000000 5.993056 @@ -207867,21 +208747,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.1208756460 A.U. + Dipole moment 1.1208756459 A.U. DMX -0.0000000016 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1208756460 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1208756459 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.1208756460 A.U. + Total dipole 1.1208756459 A.U. - Dipole moment 2.8490032485 Debye(s) + Dipole moment 2.8490032484 Debye(s) DMX -0.0000000041 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8490032485 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8490032484 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8490032485 DEBYE(S) + Total dipole 2.8490032484 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -207899,8 +208779,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -207914,7 +208794,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 117.5s + Forming initial guess at 228.1s Loading old vectors from job with title : @@ -207922,7 +208802,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 117.5s + Starting SCF solution at 228.1s @@ -207937,55 +208817,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9072629092 8.00D-02 4.43D-02 110.1 - 2 -75.9081681849 3.06D-03 1.38D-03 110.1 - 3 -75.9081693953 6.60D-06 3.55D-06 110.2 - 4 -75.9081693953 4.41D-08 2.51D-08 110.2 + 1 -75.9072629091 8.00D-02 4.43D-02 223.9 + 2 -75.9081681849 3.06D-03 1.38D-03 223.9 + 3 -75.9081693953 6.60D-06 3.55D-06 224.0 + 4 -75.9081693953 4.41D-08 2.51D-08 224.1 Final RHF results ------------------ - Total SCF energy = -75.908169395343 - One-electron energy = -119.522196567808 - Two-electron energy = 36.231444383731 - Nuclear repulsion energy = 7.382582788735 + Total SCF energy = -75.908169395291 + One-electron energy = -119.522196566027 + Two-electron energy = 36.231444382948 + Nuclear repulsion energy = 7.382582787788 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6212 - 2 -1.2705 - 3 -0.5820 - 4 -0.5526 - 5 -0.5033 - 6 0.1422 - 7 0.2031 - 8 0.9046 - 9 0.9657 - 10 1.0939 - 11 1.1562 - 12 1.3011 - 13 1.5171 - 14 2.0619 - 15 2.0729 + 1 -20.6212 + 2 -1.2705 + 3 -0.5820 + 4 -0.5526 + 5 -0.5033 + 6 0.1422 + 7 0.2031 + 8 0.9046 + 9 0.9657 + 10 1.0939 + 11 1.1562 + 12 1.3011 + 13 1.5171 + 14 2.0619 + 15 2.0729 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.270452D+00 - MO Center= -5.2D-09, 6.1D-15, 7.2D-03, r^2= 5.3D-01 + MO Center= -5.2D-09, -1.2D-14, 7.2D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.507790 1 O s 2 0.488699 1 O s 1 -0.216653 1 O s Vector 3 Occ=2.000000D+00 E=-5.819747D-01 - MO Center= -3.4D-08, 6.3D-14, -6.5D-02, r^2= 1.0D+00 + MO Center= -3.4D-08, -1.7D-14, -6.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.466920 1 O pz 9 0.341397 1 O pz @@ -207994,29 +208874,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.161878 2 H s 19 -0.161878 3 H s Vector 4 Occ=2.000000D+00 E=-5.526445D-01 - MO Center= 4.8D-08, 1.4D-14, -1.3D-01, r^2= 9.4D-01 + MO Center= 4.8D-08, 2.2D-15, -1.3D-01, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.515175 1 O px 7 0.367659 1 O px - 19 0.203892 3 H s 17 -0.203892 2 H s - 18 0.182931 3 H s 16 -0.182931 2 H s + 17 -0.203892 2 H s 19 0.203892 3 H s + 16 -0.182931 2 H s 18 0.182931 3 H s Vector 5 Occ=2.000000D+00 E=-5.033454D-01 - MO Center= -1.6D-09, -7.4D-14, 1.4D-01, r^2= 5.8D-01 + MO Center= -1.6D-09, 1.2D-13, 1.4D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.654517 1 O py 8 0.495576 1 O py Vector 6 Occ=0.000000D+00 E= 1.422465D-01 - MO Center= 9.1D-08, -5.2D-14, -7.8D-01, r^2= 2.1D+00 + MO Center= 9.1D-08, 1.8D-14, -7.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.828034 1 O s 19 -0.762180 3 H s - 17 -0.762179 2 H s 9 -0.615045 1 O pz + 6 0.828034 1 O s 17 -0.762179 2 H s + 19 -0.762180 3 H s 9 -0.615045 1 O pz 5 -0.361679 1 O pz Vector 7 Occ=0.000000D+00 E= 2.030734D-01 - MO Center= -9.6D-08, 1.0D-15, -7.2D-01, r^2= 2.2D+00 + MO Center= -9.6D-08, -6.8D-16, -7.2D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.048089 2 H s 19 -1.048089 3 H s @@ -208024,15 +208904,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.156418 2 H s 18 -0.156418 3 H s Vector 8 Occ=0.000000D+00 E= 9.045770D-01 - MO Center= 1.3D-07, 1.8D-17, -7.3D-01, r^2= 2.0D+00 + MO Center= 1.3D-07, -2.0D-16, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.072133 3 H s 17 -1.072133 2 H s - 18 -0.842406 3 H s 16 0.842406 2 H s + 17 -1.072133 2 H s 19 1.072133 3 H s + 16 0.842406 2 H s 18 -0.842406 3 H s 12 0.313202 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.657247D-01 - MO Center= -9.5D-08, 4.2D-14, -7.9D-01, r^2= 1.5D+00 + MO Center= -9.5D-08, -1.3D-14, -7.9D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.087625 1 O s 16 0.755984 2 H s @@ -208042,7 +208922,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.242587 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.093880D+00 - MO Center= 1.5D-09, 3.9D-13, 6.1D-01, r^2= 1.2D+00 + MO Center= 1.5D-09, -4.6D-13, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.230595 1 O s 2 -1.147049 1 O s @@ -208052,37 +208932,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.187473 3 H s Vector 11 Occ=0.000000D+00 E= 1.156181D+00 - MO Center= -1.4D-09, -3.9D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -1.4D-09, 3.8D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043715 1 O py 4 -0.952707 1 O py Vector 12 Occ=0.000000D+00 E= 1.301112D+00 - MO Center= -9.4D-09, -2.2D-16, 2.1D-01, r^2= 1.3D+00 + MO Center= -9.4D-09, -1.2D-15, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.302411 1 O px 3 -0.983987 1 O px 17 0.529105 2 H s 19 -0.529105 3 H s Vector 13 Occ=0.000000D+00 E= 1.517102D+00 - MO Center= 4.8D-09, 1.3D-14, -8.2D-02, r^2= 1.2D+00 + MO Center= 4.8D-09, -7.1D-15, -8.2D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.012555 1 O s 9 -1.300032 1 O pz 2 -0.880901 1 O s 5 0.698210 1 O pz - 15 -0.556839 1 O dzz 18 -0.495695 3 H s - 16 -0.495695 2 H s 10 -0.314527 1 O dxx + 15 -0.556839 1 O dzz 16 -0.495695 2 H s + 18 -0.495695 3 H s 10 -0.314527 1 O dxx 17 -0.266756 2 H s 19 -0.266756 3 H s Vector 14 Occ=0.000000D+00 E= 2.061853D+00 - MO Center= -9.5D-10, -2.0D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= -9.5D-10, 1.9D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.005429 1 O dxx 15 -0.592880 1 O dzz 13 -0.371764 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.072865D+00 - MO Center= -4.4D-10, 2.5D-14, 1.8D-01, r^2= 6.1D-01 + MO Center= -4.4D-10, -2.5D-14, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731141 1 O dyz @@ -208090,13 +208970,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 6.083853046589 0.000000000000 0.000000114655 - 0.000000000000 9.731364624603 0.000000000000 - 0.000000114655 0.000000000000 3.647511578013 + 6.083853047261 0.000000000000 0.000000114662 + 0.000000000000 9.731364627078 0.000000000000 + 0.000000114662 0.000000000000 3.647511579817 Mulliken analysis of the total density -------------------------------------- @@ -208114,13 +208994,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.105388 0.000000 -0.669415 2 2 0 0 -4.222966 0.000000 3.619191 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.733310 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.440189 0.000000 5.482684 @@ -208135,21 +209015,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.1053880870 A.U. + Dipole moment 1.1053880869 A.U. DMX -0.0000000015 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1053880870 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.1053880869 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.1053880870 A.U. + Total dipole 1.1053880869 A.U. - Dipole moment 2.8096375026 Debye(s) + Dipole moment 2.8096375024 Debye(s) DMX -0.0000000038 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8096375026 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8096375024 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8096375026 DEBYE(S) + Total dipole 2.8096375024 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -208167,8 +209047,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -208182,7 +209062,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 117.6s + Forming initial guess at 228.4s Loading old vectors from job with title : @@ -208190,7 +209070,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 117.6s + Starting SCF solution at 228.4s @@ -208205,55 +209085,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9209056162 7.42D-02 4.06D-02 110.2 - 2 -75.9216198460 2.36D-03 1.01D-03 110.3 - 3 -75.9216205683 4.64D-06 2.43D-06 110.3 - 4 -75.9216205683 9.93D-08 4.75D-08 110.3 + 1 -75.9209056162 7.42D-02 4.06D-02 224.2 + 2 -75.9216198460 2.36D-03 1.01D-03 224.2 + 3 -75.9216205683 4.64D-06 2.43D-06 224.3 + 4 -75.9216205683 9.93D-08 4.75D-08 224.4 Final RHF results ------------------ - Total SCF energy = -75.921620568330 - One-electron energy = -119.711652908603 - Two-electron energy = 36.323861527499 - Nuclear repulsion energy = 7.466170812774 + Total SCF energy = -75.921620568279 + One-electron energy = -119.711652906920 + Two-electron energy = 36.323861526757 + Nuclear repulsion energy = 7.466170811884 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6172 - 2 -1.2719 - 3 -0.5771 - 4 -0.5639 - 5 -0.5018 - 6 0.1489 - 7 0.2115 - 8 0.9044 - 9 0.9821 - 10 1.1005 - 11 1.1575 - 12 1.3083 - 13 1.5212 - 14 2.0522 - 15 2.0748 + 1 -20.6172 + 2 -1.2719 + 3 -0.5771 + 4 -0.5639 + 5 -0.5018 + 6 0.1489 + 7 0.2115 + 8 0.9044 + 9 0.9821 + 10 1.1005 + 11 1.1575 + 12 1.3083 + 13 1.5212 + 14 2.0522 + 15 2.0748 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.271910D+00 - MO Center= -6.0D-09, 6.8D-15, 3.6D-03, r^2= 5.3D-01 + MO Center= -6.0D-09, -1.2D-14, 3.6D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.506400 1 O s 2 0.487661 1 O s 1 -0.216381 1 O s Vector 3 Occ=2.000000D+00 E=-5.770980D-01 - MO Center= -8.8D-08, 6.7D-14, -2.9D-02, r^2= 9.7D-01 + MO Center= -8.8D-08, -1.8D-14, -2.9D-02, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.481167 1 O pz 9 0.352820 1 O pz @@ -208262,44 +209142,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.154776 2 H s 19 -0.154775 3 H s Vector 4 Occ=2.000000D+00 E=-5.638818D-01 - MO Center= 1.0D-07, 1.4D-14, -1.4D-01, r^2= 9.5D-01 + MO Center= 1.0D-07, 2.2D-15, -1.4D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.506750 1 O px 7 0.359284 1 O px - 19 0.196909 3 H s 17 -0.196909 2 H s - 18 0.190316 3 H s 16 -0.190316 2 H s + 17 -0.196909 2 H s 19 0.196909 3 H s + 16 -0.190316 2 H s 18 0.190316 3 H s Vector 5 Occ=2.000000D+00 E=-5.018482D-01 - MO Center= -1.7D-09, -7.9D-14, 1.4D-01, r^2= 5.9D-01 + MO Center= -1.7D-09, 1.2D-13, 1.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.653241 1 O py 8 0.496961 1 O py Vector 6 Occ=0.000000D+00 E= 1.488816D-01 - MO Center= 9.7D-08, -5.5D-14, -7.7D-01, r^2= 2.1D+00 + MO Center= 9.7D-08, 1.9D-14, -7.7D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.872375 1 O s 19 -0.789457 3 H s - 17 -0.789457 2 H s 9 -0.603226 1 O pz + 6 0.872375 1 O s 17 -0.789457 2 H s + 19 -0.789457 3 H s 9 -0.603226 1 O pz 5 -0.346895 1 O pz Vector 7 Occ=0.000000D+00 E= 2.114604D-01 - MO Center= -1.0D-07, 1.1D-15, -6.9D-01, r^2= 2.2D+00 + MO Center= -1.0D-07, -7.6D-16, -6.9D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.044097 2 H s 19 -1.044097 3 H s 7 0.627578 1 O px 3 0.376803 1 O px Vector 8 Occ=0.000000D+00 E= 9.044421D-01 - MO Center= 1.2D-07, 1.0D-16, -6.7D-01, r^2= 2.0D+00 + MO Center= 1.2D-07, -2.6D-16, -6.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.029542 3 H s 17 -1.029542 2 H s - 18 -0.837891 3 H s 16 0.837890 2 H s + 17 -1.029542 2 H s 19 1.029542 3 H s + 16 0.837890 2 H s 18 -0.837891 3 H s 12 0.318493 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.820750D-01 - MO Center= -8.5D-08, 4.4D-14, -7.6D-01, r^2= 1.5D+00 + MO Center= -8.5D-08, -1.3D-14, -7.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.122696 1 O s 16 0.758328 2 H s @@ -208309,7 +209189,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.235640 1 O pz Vector 10 Occ=0.000000D+00 E= 1.100467D+00 - MO Center= 1.5D-09, 4.3D-13, 6.2D-01, r^2= 1.2D+00 + MO Center= 1.5D-09, -4.9D-13, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.189859 1 O s 2 -1.120971 1 O s @@ -208319,37 +209199,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.188793 3 H s Vector 11 Occ=0.000000D+00 E= 1.157521D+00 - MO Center= -1.4D-09, -4.4D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -1.4D-09, 4.0D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043060 1 O py 4 -0.953583 1 O py Vector 12 Occ=0.000000D+00 E= 1.308316D+00 - MO Center= -1.1D-08, -2.6D-17, 2.1D-01, r^2= 1.3D+00 + MO Center= -1.1D-08, -8.7D-16, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.322873 1 O px 3 -0.987000 1 O px 17 0.536277 2 H s 19 -0.536277 3 H s Vector 13 Occ=0.000000D+00 E= 1.521232D+00 - MO Center= 4.8D-09, 9.4D-15, -1.3D-01, r^2= 1.2D+00 + MO Center= 4.8D-09, -5.3D-15, -1.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.136410 1 O s 9 -1.298880 1 O pz 2 -0.926809 1 O s 5 0.679714 1 O pz - 15 -0.537887 1 O dzz 18 -0.504991 3 H s - 16 -0.504991 2 H s 10 -0.372944 1 O dxx + 15 -0.537887 1 O dzz 16 -0.504991 2 H s + 18 -0.504991 3 H s 10 -0.372944 1 O dxx 17 -0.296563 2 H s 19 -0.296563 3 H s Vector 14 Occ=0.000000D+00 E= 2.052162D+00 - MO Center= -9.9D-10, -1.5D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= -9.9D-10, 1.4D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.981681 1 O dxx 15 -0.683989 1 O dzz 13 -0.263139 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.074795D+00 - MO Center= 7.9D-11, 2.5D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 7.9D-11, -2.5D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731134 1 O dyz @@ -208357,13 +209237,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.548991967420 0.000000000000 0.000000117891 - 0.000000000000 9.509642482214 0.000000000000 - 0.000000117891 0.000000000000 3.960650514794 + 5.548991968097 0.000000000000 0.000000117897 + 0.000000000000 9.509642484480 0.000000000000 + 0.000000117897 0.000000000000 3.960650516383 Mulliken analysis of the total density -------------------------------------- @@ -208381,13 +209261,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.083943 0.000000 -0.596391 2 2 0 0 -4.012554 0.000000 3.929899 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.711793 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.596373 0.000000 4.995371 @@ -208402,21 +209282,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0839425942 A.U. DMX -0.0000000011 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0839425942 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0839425942 A.U. - Dipole moment 2.7551280851 Debye(s) + Dipole moment 2.7551280850 Debye(s) DMX -0.0000000028 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7551280851 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.7551280850 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7551280851 DEBYE(S) + Total dipole 2.7551280850 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -208434,8 +209314,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -208449,7 +209329,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 117.8s + Forming initial guess at 228.6s Loading old vectors from job with title : @@ -208457,7 +209337,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 117.8s + Starting SCF solution at 228.6s @@ -208472,55 +209352,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9327752902 6.88D-02 3.64D-02 110.4 - 2 -75.9333416324 1.90D-03 7.07D-04 110.4 - 3 -75.9333420685 2.72D-06 1.33D-06 110.5 - 4 -75.9333420685 5.73D-08 2.54D-08 110.5 + 1 -75.9327752902 6.88D-02 3.64D-02 224.5 + 2 -75.9333416324 1.90D-03 7.07D-04 224.5 + 3 -75.9333420685 2.72D-06 1.33D-06 224.6 + 4 -75.9333420685 5.73D-08 2.54D-08 224.7 Final RHF results ------------------ - Total SCF energy = -75.933342068529 - One-electron energy = -119.882050702140 - Two-electron energy = 36.408221622314 - Nuclear repulsion energy = 7.540487011297 + Total SCF energy = -75.933342068497 + One-electron energy = -119.882050700858 + Two-electron energy = 36.408221621764 + Nuclear repulsion energy = 7.540487010597 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6130 - 2 -1.2728 - 3 -0.5754 - 4 -0.5714 - 5 -0.5002 - 6 0.1546 - 7 0.2196 - 8 0.9079 - 9 0.9937 - 10 1.1070 - 11 1.1590 - 12 1.3157 - 13 1.5178 - 14 2.0444 - 15 2.0773 + 1 -20.6130 + 2 -1.2728 + 3 -0.5754 + 4 -0.5714 + 5 -0.5002 + 6 0.1546 + 7 0.2196 + 8 0.9079 + 9 0.9937 + 10 1.1070 + 11 1.1590 + 12 1.3157 + 13 1.5178 + 14 2.0444 + 15 2.0773 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.272774D+00 - MO Center= -6.8D-09, 7.6D-15, 1.1D-03, r^2= 5.3D-01 + MO Center= -6.8D-09, -1.3D-14, 1.1D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.504894 1 O s 2 0.486924 1 O s 1 -0.216166 1 O s Vector 3 Occ=2.000000D+00 E=-5.753941D-01 - MO Center= -3.2D-07, 1.4D-14, -1.4D-01, r^2= 9.5D-01 + MO Center= -3.2D-07, 2.2D-15, -1.4D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.499810 1 O px 7 0.352017 1 O px @@ -208528,44 +209408,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.189203 2 H s 19 0.189203 3 H s Vector 4 Occ=2.000000D+00 E=-5.714474D-01 - MO Center= 3.4D-07, 7.2D-14, 3.0D-04, r^2= 9.4D-01 + MO Center= 3.4D-07, -1.9D-14, 3.0D-04, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.493519 1 O pz 9 0.363130 1 O pz 6 0.296142 1 O s 2 0.173806 1 O s - 18 -0.169537 3 H s 16 -0.169537 2 H s + 16 -0.169537 2 H s 18 -0.169537 3 H s Vector 5 Occ=2.000000D+00 E=-5.001804D-01 - MO Center= -1.8D-09, -8.4D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= -1.8D-09, 1.3D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651984 1 O py 8 0.498330 1 O py Vector 6 Occ=0.000000D+00 E= 1.545824D-01 - MO Center= 1.0D-07, -5.8D-14, -7.6D-01, r^2= 2.2D+00 + MO Center= 1.0D-07, 1.9D-14, -7.6D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.912936 1 O s 19 -0.813551 3 H s - 17 -0.813551 2 H s 9 -0.590477 1 O pz + 6 0.912936 1 O s 17 -0.813551 2 H s + 19 -0.813551 3 H s 9 -0.590477 1 O pz 5 -0.333303 1 O pz Vector 7 Occ=0.000000D+00 E= 2.195619D-01 - MO Center= -1.1D-07, 1.2D-15, -6.7D-01, r^2= 2.3D+00 + MO Center= -1.1D-07, -8.2D-16, -6.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.043855 2 H s 19 -1.043855 3 H s 7 0.652499 1 O px 3 0.379920 1 O px Vector 8 Occ=0.000000D+00 E= 9.079333D-01 - MO Center= 1.3D-07, 1.5D-16, -6.1D-01, r^2= 2.0D+00 + MO Center= 1.3D-07, -3.3D-16, -6.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.987670 3 H s 17 -0.987670 2 H s - 18 -0.835133 3 H s 16 0.835133 2 H s + 17 -0.987670 2 H s 19 0.987670 3 H s + 16 0.835133 2 H s 18 -0.835133 3 H s 12 0.323816 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.937209D-01 - MO Center= -8.7D-08, 4.8D-14, -7.3D-01, r^2= 1.5D+00 + MO Center= -8.7D-08, -1.4D-14, -7.3D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.131660 1 O s 16 0.764594 2 H s @@ -208575,7 +209455,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.218878 1 O pz Vector 10 Occ=0.000000D+00 E= 1.106971D+00 - MO Center= 1.7D-09, 4.8D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 1.7D-09, -5.1D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.152751 1 O s 2 -1.096997 1 O s @@ -208585,36 +209465,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.192716 3 H s Vector 11 Occ=0.000000D+00 E= 1.158995D+00 - MO Center= -1.5D-09, -4.8D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -1.5D-09, 4.2D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042418 1 O py 4 -0.954443 1 O py Vector 12 Occ=0.000000D+00 E= 1.315676D+00 - MO Center= -1.3D-08, 8.4D-17, 2.0D-01, r^2= 1.3D+00 + MO Center= -1.3D-08, -1.1D-15, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.344799 1 O px 3 -0.989564 1 O px 17 0.542339 2 H s 19 -0.542339 3 H s Vector 13 Occ=0.000000D+00 E= 1.517789D+00 - MO Center= 4.6D-09, 4.1D-15, -1.8D-01, r^2= 1.2D+00 + MO Center= 4.6D-09, -8.1D-16, -1.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.259804 1 O s 9 -1.291635 1 O pz 2 -0.973995 1 O s 5 0.666243 1 O pz - 15 -0.505861 1 O dzz 18 -0.504985 3 H s - 16 -0.504985 2 H s 10 -0.434528 1 O dxx + 15 -0.505861 1 O dzz 16 -0.504985 2 H s + 18 -0.504985 3 H s 10 -0.434528 1 O dxx 17 -0.329310 2 H s 19 -0.329310 3 H s Vector 14 Occ=0.000000D+00 E= 2.044382D+00 - MO Center= -1.0D-09, -9.4D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.0D-09, 9.0D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.938731 1 O dxx 15 -0.773478 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.077282D+00 - MO Center= 1.5D-09, 2.5D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 1.5D-09, -2.5D-14, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731141 1 O dyz @@ -208622,13 +209502,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.038736023697 0.000000000000 0.000000120990 - 0.000000000000 9.325419201058 0.000000000000 - 0.000000120990 0.000000000000 4.286683177361 + 5.038736023523 0.000000000000 0.000000120996 + 0.000000000000 9.325419202804 0.000000000000 + 0.000000120996 0.000000000000 4.286683179281 Mulliken analysis of the total density -------------------------------------- @@ -208644,15 +209524,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.058059 0.000000 -0.523367 2 2 0 0 -3.794462 0.000000 4.253400 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.691729 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.754638 0.000000 4.531117 @@ -208667,21 +209547,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0580593124 A.U. + Dipole moment 1.0580593123 A.U. DMX -0.0000000005 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0580593124 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.0580593123 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0580593124 A.U. + Total dipole 1.0580593123 A.U. - Dipole moment 2.6893388477 Debye(s) + Dipole moment 2.6893388475 Debye(s) DMX -0.0000000012 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6893388477 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6893388475 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6893388477 DEBYE(S) + Total dipole 2.6893388475 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -208699,8 +209579,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -208714,7 +209594,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 117.9s + Forming initial guess at 228.9s Loading old vectors from job with title : @@ -208722,7 +209602,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 117.9s + Starting SCF solution at 228.9s @@ -208737,55 +209617,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9425336118 6.39D-02 3.27D-02 110.5 - 2 -75.9429865792 1.73D-03 7.66D-04 110.5 - 3 -75.9429869525 2.42D-06 1.25D-06 110.6 - 4 -75.9429869525 5.28D-08 2.30D-08 110.6 + 1 -75.9425336118 6.39D-02 3.27D-02 224.7 + 2 -75.9429865792 1.73D-03 7.66D-04 224.8 + 3 -75.9429869524 2.42D-06 1.25D-06 224.9 + 4 -75.9429869524 5.28D-08 2.30D-08 225.0 Final RHF results ------------------ - Total SCF energy = -75.942986952455 - One-electron energy = -120.030490746258 - Two-electron energy = 36.483493651246 - Nuclear repulsion energy = 7.604010142557 + Total SCF energy = -75.942986952421 + One-electron energy = -120.030490745095 + Two-electron energy = 36.483493650748 + Nuclear repulsion energy = 7.604010141926 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6087 - 2 -1.2730 - 3 -0.5868 - 4 -0.5650 - 5 -0.4983 - 6 0.1591 - 7 0.2271 - 8 0.9148 - 9 1.0003 - 10 1.1134 - 11 1.1606 - 12 1.3233 - 13 1.5059 - 14 2.0403 - 15 2.0803 + 1 -20.6087 + 2 -1.2730 + 3 -0.5868 + 4 -0.5650 + 5 -0.4983 + 6 0.1591 + 7 0.2271 + 8 0.9148 + 9 1.0003 + 10 1.1134 + 11 1.1606 + 12 1.3233 + 13 1.5059 + 14 2.0403 + 15 2.0803 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.272994D+00 - MO Center= -7.7D-09, 8.5D-15, -2.5D-04, r^2= 5.3D-01 + MO Center= -7.7D-09, -1.4D-14, -2.5D-04, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.503362 1 O s 2 0.486440 1 O s 1 -0.216006 1 O s Vector 3 Occ=2.000000D+00 E=-5.867773D-01 - MO Center= -5.2D-08, 1.3D-14, -1.5D-01, r^2= 9.5D-01 + MO Center= -5.2D-08, 2.2D-15, -1.5D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.494068 1 O px 7 0.345788 1 O px @@ -208793,44 +209673,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.181352 2 H s 19 0.181351 3 H s Vector 4 Occ=2.000000D+00 E=-5.649912D-01 - MO Center= 6.9D-08, 7.7D-14, 2.4D-02, r^2= 9.1D-01 + MO Center= 6.9D-08, -2.1D-14, 2.4D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.504340 1 O pz 9 0.372654 1 O pz 6 0.292898 1 O s 2 0.169651 1 O s - 18 -0.164094 3 H s 16 -0.164094 2 H s + 16 -0.164094 2 H s 18 -0.164094 3 H s Vector 5 Occ=2.000000D+00 E=-4.983259D-01 - MO Center= -1.9D-09, -9.1D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= -1.9D-09, 1.3D-13, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650753 1 O py 8 0.499673 1 O py Vector 6 Occ=0.000000D+00 E= 1.591438D-01 - MO Center= 1.1D-07, -6.0D-14, -7.4D-01, r^2= 2.3D+00 + MO Center= 1.1D-07, 2.0D-14, -7.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.949072 1 O s 19 -0.834166 3 H s - 17 -0.834166 2 H s 9 -0.576417 1 O pz + 6 0.949072 1 O s 17 -0.834166 2 H s + 19 -0.834166 3 H s 9 -0.576417 1 O pz 5 -0.320862 1 O pz Vector 7 Occ=0.000000D+00 E= 2.271298D-01 - MO Center= -1.2D-07, 1.3D-15, -6.5D-01, r^2= 2.3D+00 + MO Center= -1.2D-07, -8.5D-16, -6.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.046198 2 H s 19 -1.046197 3 H s 7 0.675796 1 O px 3 0.381521 1 O px Vector 8 Occ=0.000000D+00 E= 9.147893D-01 - MO Center= 1.4D-07, 2.1D-16, -5.5D-01, r^2= 2.0D+00 + MO Center= 1.4D-07, -4.0D-16, -5.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.947375 3 H s 17 -0.947375 2 H s - 18 -0.833898 3 H s 16 0.833898 2 H s + 17 -0.947375 2 H s 19 0.947375 3 H s + 16 0.833898 2 H s 18 -0.833898 3 H s 12 0.329333 1 O dxz Vector 9 Occ=0.000000D+00 E= 1.000285D+00 - MO Center= -9.9D-08, 5.4D-14, -7.0D-01, r^2= 1.5D+00 + MO Center= -9.9D-08, -1.5D-14, -7.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.108774 1 O s 16 0.774679 2 H s @@ -208840,7 +209720,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.195026 1 O pz Vector 10 Occ=0.000000D+00 E= 1.113409D+00 - MO Center= 2.2D-09, 5.3D-13, 6.3D-01, r^2= 1.1D+00 + MO Center= 2.2D-09, -5.3D-13, 6.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.121039 1 O s 2 -1.076023 1 O s @@ -208850,36 +209730,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.199878 3 H s Vector 11 Occ=0.000000D+00 E= 1.160599D+00 - MO Center= -1.5D-09, -5.4D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.5D-09, 4.5D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041793 1 O py 4 -0.955283 1 O py Vector 12 Occ=0.000000D+00 E= 1.323331D+00 - MO Center= -1.5D-08, 5.8D-17, 2.0D-01, r^2= 1.3D+00 + MO Center= -1.5D-08, -1.2D-15, 2.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.368179 1 O px 3 -0.991513 1 O px 17 0.546666 2 H s 19 -0.546666 3 H s Vector 13 Occ=0.000000D+00 E= 1.505875D+00 - MO Center= 4.0D-09, -2.6D-15, -2.4D-01, r^2= 1.2D+00 + MO Center= 4.0D-09, 5.9D-15, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.378518 1 O s 9 -1.275958 1 O pz 2 -1.021349 1 O s 5 0.657626 1 O pz - 18 -0.492525 3 H s 16 -0.492525 2 H s - 10 -0.492073 1 O dxx 15 -0.465461 1 O dzz + 10 -0.492073 1 O dxx 16 -0.492525 2 H s + 18 -0.492525 3 H s 15 -0.465461 1 O dzz 17 -0.364790 2 H s 19 -0.364790 3 H s Vector 14 Occ=0.000000D+00 E= 2.040345D+00 - MO Center= -1.0D-09, -2.2D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.0D-09, 1.5D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.877076 1 O dxx 15 -0.853792 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.080337D+00 - MO Center= 2.0D-08, 2.5D-14, 1.6D-01, r^2= 6.1D-01 + MO Center= 2.0D-08, -2.6D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731160 1 O dyz @@ -208887,13 +209767,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.553085215418 0.000000000000 0.000000123952 - 0.000000000000 9.178694781134 0.000000000000 - 0.000000123952 0.000000000000 4.625609565715 + 4.553085215284 0.000000000000 0.000000123959 + 0.000000000000 9.178694782681 0.000000000000 + 0.000000123959 0.000000000000 4.625609567397 Mulliken analysis of the total density -------------------------------------- @@ -208909,15 +209789,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.028811 0.000000 -0.450343 2 2 0 0 -3.570903 0.000000 4.589695 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.673944 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.912894 0.000000 4.089921 @@ -208932,21 +209812,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0288111058 A.U. DMX 0.0000000003 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0288111058 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0288111058 A.U. - Dipole moment 2.6149967600 Debye(s) + Dipole moment 2.6149967598 Debye(s) DMX 0.0000000009 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6149967600 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.6149967598 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6149967600 DEBYE(S) + Total dipole 2.6149967598 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -208964,8 +209844,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -208979,7 +209859,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 118.1s + Forming initial guess at 229.2s Loading old vectors from job with title : @@ -208987,7 +209867,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 118.1s + Starting SCF solution at 229.2s @@ -209002,55 +209882,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9499459031 5.95D-02 3.00D-02 110.7 - 2 -75.9503125810 1.77D-03 7.25D-04 110.7 - 3 -75.9503130315 1.23D-06 5.44D-07 110.7 - 4 -75.9503130315 2.92D-08 1.21D-08 110.8 + 1 -75.9499459031 5.95D-02 3.00D-02 225.0 + 2 -75.9503125810 1.77D-03 7.25D-04 225.1 + 3 -75.9503130315 1.23D-06 5.44D-07 225.2 + 4 -75.9503130315 2.92D-08 1.21D-08 225.3 Final RHF results ------------------ - Total SCF energy = -75.950313031532 - One-electron energy = -120.154432714223 - Two-electron energy = 36.548772936209 - Nuclear repulsion energy = 7.655346746482 + Total SCF energy = -75.950313031500 + One-electron energy = -120.154432713212 + Two-electron energy = 36.548772935776 + Nuclear repulsion energy = 7.655346745935 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6043 - 2 -1.2725 - 3 -0.5977 - 4 -0.5577 - 5 -0.4963 - 6 0.1624 - 7 0.2340 - 8 0.9247 - 9 1.0015 - 10 1.1198 - 11 1.1623 - 12 1.3315 - 13 1.4863 - 14 2.0412 - 15 2.0782 + 1 -20.6043 + 2 -1.2725 + 3 -0.5977 + 4 -0.5577 + 5 -0.4963 + 6 0.1624 + 7 0.2340 + 8 0.9247 + 9 1.0015 + 10 1.1198 + 11 1.1623 + 12 1.3315 + 13 1.4863 + 14 2.0412 + 15 2.0782 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.272519D+00 - MO Center= -8.6D-09, 2.5D-15, -6.2D-04, r^2= 5.3D-01 + MO Center= -8.6D-09, 2.9D-15, -6.2D-04, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.501918 1 O s 2 0.486153 1 O s 1 -0.215900 1 O s Vector 3 Occ=2.000000D+00 E=-5.976561D-01 - MO Center= -2.3D-08, 1.3D-14, -1.4D-01, r^2= 9.5D-01 + MO Center= -2.3D-08, 2.2D-15, -1.4D-01, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.489255 1 O px 7 0.340534 1 O px @@ -209058,44 +209938,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.173778 2 H s 19 0.173778 3 H s Vector 4 Occ=2.000000D+00 E=-5.577432D-01 - MO Center= 4.1D-08, -1.0D-14, 4.4D-02, r^2= 8.9D-01 + MO Center= 4.1D-08, -1.2D-14, 4.4D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.513938 1 O pz 9 0.381667 1 O pz 6 0.289402 1 O s 2 0.165042 1 O s - 18 -0.159262 3 H s 16 -0.159262 2 H s + 16 -0.159262 2 H s 18 -0.159262 3 H s Vector 5 Occ=2.000000D+00 E=-4.962688D-01 - MO Center= -2.0D-09, 7.9D-15, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.0D-09, 2.2D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649552 1 O py 8 0.500989 1 O py Vector 6 Occ=0.000000D+00 E= 1.624149D-01 - MO Center= 1.1D-07, -1.1D-14, -7.1D-01, r^2= 2.3D+00 + MO Center= 1.1D-07, 2.4D-14, -7.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.980135 1 O s 19 -0.850973 3 H s - 17 -0.850973 2 H s 9 -0.560750 1 O pz + 6 0.980135 1 O s 17 -0.850973 2 H s + 19 -0.850973 3 H s 9 -0.560750 1 O pz 5 -0.309485 1 O pz Vector 7 Occ=0.000000D+00 E= 2.339881D-01 - MO Center= -1.2D-07, 3.9D-16, -6.3D-01, r^2= 2.4D+00 + MO Center= -1.2D-07, -4.3D-16, -6.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.050104 2 H s 19 -1.050104 3 H s 7 0.697543 1 O px 3 0.381956 1 O px Vector 8 Occ=0.000000D+00 E= 9.246978D-01 - MO Center= 1.7D-07, 9.9D-17, -5.0D-01, r^2= 2.0D+00 + MO Center= 1.7D-07, -2.6D-16, -5.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.909649 3 H s 17 -0.909649 2 H s - 18 -0.833921 3 H s 16 0.833921 2 H s + 17 -0.909649 2 H s 19 0.909649 3 H s + 16 0.833921 2 H s 18 -0.833921 3 H s 12 0.335049 1 O dxz 3 0.163199 1 O px Vector 9 Occ=0.000000D+00 E= 1.001490D+00 - MO Center= -1.3D-07, 5.6D-15, -6.7D-01, r^2= 1.6D+00 + MO Center= -1.3D-07, -2.0D-14, -6.7D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.052780 1 O s 16 0.787629 2 H s @@ -209105,7 +209985,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.164784 1 O pz Vector 10 Occ=0.000000D+00 E= 1.119807D+00 - MO Center= 3.0D-09, 6.8D-14, 6.3D-01, r^2= 1.1D+00 + MO Center= 3.0D-09, -2.3D-13, 6.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.094102 1 O s 2 -1.057793 1 O s @@ -209115,36 +209995,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.209910 3 H s Vector 11 Occ=0.000000D+00 E= 1.162336D+00 - MO Center= -1.6D-09, -9.4D-14, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.6D-09, 2.1D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041186 1 O py 4 -0.956101 1 O py Vector 12 Occ=0.000000D+00 E= 1.331466D+00 - MO Center= -1.6D-08, -5.1D-16, 2.1D-01, r^2= 1.3D+00 + MO Center= -1.6D-08, -8.3D-16, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.392980 1 O px 3 -0.992597 1 O px 17 0.548615 2 H s 19 -0.548615 3 H s Vector 13 Occ=0.000000D+00 E= 1.486253D+00 - MO Center= 2.9D-09, 1.5D-14, -2.9D-01, r^2= 1.2D+00 + MO Center= 2.9D-09, 2.2D-14, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.488288 1 O s 9 -1.250497 1 O pz 2 -1.067684 1 O s 5 0.653193 1 O pz - 10 -0.538399 1 O dxx 18 -0.465881 3 H s - 16 -0.465881 2 H s 15 -0.424366 1 O dzz + 10 -0.538399 1 O dxx 16 -0.465881 2 H s + 18 -0.465881 3 H s 15 -0.424366 1 O dzz 17 -0.402380 2 H s 19 -0.402379 3 H s Vector 14 Occ=0.000000D+00 E= 2.041185D+00 - MO Center= -9.7D-10, 1.1D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= -9.7D-10, 8.7D-16, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.919006 1 O dzz 10 -0.801208 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.078159D+00 - MO Center= 3.6D-09, -1.4D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.6D-09, -1.5D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -209152,13 +210032,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.092039542585 0.000000000000 0.000000126779 - 0.000000000000 9.069469222442 0.000000000000 - 0.000000126779 0.000000000000 4.977429679857 + 4.092039542488 0.000000000000 0.000000126785 + 0.000000000000 9.069469223764 0.000000000000 + 0.000000126785 0.000000000000 4.977429681276 Mulliken analysis of the total density -------------------------------------- @@ -209174,15 +210054,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.996920 0.000000 -0.377319 2 2 0 0 -3.343323 0.000000 4.938784 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.659081 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.069678 0.000000 3.671786 @@ -209197,21 +210077,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9969198424 A.U. DMX 0.0000000014 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9969198424 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9969198424 A.U. - Dipole moment 2.5339366412 Debye(s) + Dipole moment 2.5339366411 Debye(s) DMX 0.0000000035 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.5339366412 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.5339366411 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.5339366412 DEBYE(S) + Total dipole 2.5339366411 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -209229,8 +210109,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -209244,7 +210124,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 118.2s + Forming initial guess at 229.5s Loading old vectors from job with title : @@ -209252,7 +210132,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 118.2s + Starting SCF solution at 229.5s @@ -209267,55 +210147,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9548643826 5.60D-02 2.77D-02 110.8 - 2 -75.9551665140 1.77D-03 8.58D-04 110.8 - 3 -75.9551670295 1.01D-06 6.11D-07 110.9 - 4 -75.9551670295 8.93D-08 6.31D-08 110.9 + 1 -75.9548643826 5.60D-02 2.77D-02 225.3 + 2 -75.9551665140 1.77D-03 8.58D-04 225.4 + 3 -75.9551670295 1.01D-06 6.11D-07 225.5 + 4 -75.9551670295 8.93D-08 6.31D-08 225.5 Final RHF results ------------------ - Total SCF energy = -75.955167029501 - One-electron energy = -120.251794432524 - Two-electron energy = 36.603344921165 - Nuclear repulsion energy = 7.693282481858 + Total SCF energy = -75.955167029473 + One-electron energy = -120.251794431695 + Two-electron energy = 36.603344920811 + Nuclear repulsion energy = 7.693282481411 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.5998 - 2 -1.2713 - 3 -0.6077 - 4 -0.5498 - 5 -0.4940 - 6 0.1643 - 7 0.2400 - 8 0.9372 - 9 0.9973 - 10 1.1262 - 11 1.1642 - 12 1.3403 - 13 1.4613 - 14 2.0468 - 15 2.0751 + 1 -20.5998 + 2 -1.2713 + 3 -0.6077 + 4 -0.5498 + 5 -0.4940 + 6 0.1643 + 7 0.2400 + 8 0.9372 + 9 0.9973 + 10 1.1262 + 11 1.1642 + 12 1.3403 + 13 1.4613 + 14 2.0468 + 15 2.0751 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.271301D+00 - MO Center= -9.5D-09, -7.7D-15, -2.8D-05, r^2= 5.3D-01 + MO Center= -9.5D-09, 1.4D-14, -2.8D-05, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.500683 1 O s 2 0.486008 1 O s 1 -0.215847 1 O s Vector 3 Occ=2.000000D+00 E=-6.076845D-01 - MO Center= -1.2D-08, 1.3D-14, -1.4D-01, r^2= 9.6D-01 + MO Center= -1.2D-08, 2.1D-15, -1.4D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.485133 1 O px 7 0.336200 1 O px @@ -209323,44 +210203,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.166782 2 H s 19 0.166782 3 H s Vector 4 Occ=2.000000D+00 E=-5.497506D-01 - MO Center= 3.1D-08, 1.3D-14, 6.0D-02, r^2= 8.7D-01 + MO Center= 3.1D-08, -3.9D-14, 6.0D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.522565 1 O pz 9 0.390397 1 O pz 6 0.285484 1 O s 2 0.159997 1 O s - 18 -0.154840 3 H s 16 -0.154840 2 H s + 16 -0.154840 2 H s 18 -0.154840 3 H s Vector 5 Occ=2.000000D+00 E=-4.939895D-01 - MO Center= -2.1D-09, 2.3D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.1D-09, 6.3D-15, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648378 1 O py 8 0.502277 1 O py Vector 6 Occ=0.000000D+00 E= 1.642822D-01 - MO Center= 1.1D-07, -1.3D-14, -6.7D-01, r^2= 2.4D+00 + MO Center= 1.1D-07, 2.6D-14, -6.7D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.005551 1 O s 19 -0.863660 3 H s - 17 -0.863660 2 H s 9 -0.543284 1 O pz + 6 1.005551 1 O s 17 -0.863660 2 H s + 19 -0.863660 3 H s 9 -0.543284 1 O pz 5 -0.299047 1 O pz Vector 7 Occ=0.000000D+00 E= 2.400202D-01 - MO Center= -1.3D-07, -3.1D-16, -6.1D-01, r^2= 2.5D+00 + MO Center= -1.3D-07, 3.3D-16, -6.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.054703 2 H s 19 -1.054703 3 H s 7 0.717788 1 O px 3 0.381531 1 O px Vector 8 Occ=0.000000D+00 E= 9.372496D-01 - MO Center= 2.4D-07, -4.5D-16, -4.5D-01, r^2= 2.0D+00 + MO Center= 2.4D-07, 3.7D-16, -4.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.875590 3 H s 17 -0.875590 2 H s - 18 -0.834888 3 H s 16 0.834888 2 H s + 17 -0.875590 2 H s 19 0.875590 3 H s + 16 0.834888 2 H s 18 -0.834888 3 H s 12 0.340715 1 O dxz 3 0.187433 1 O px Vector 9 Occ=0.000000D+00 E= 9.972620D-01 - MO Center= -1.8D-07, 8.4D-15, -6.4D-01, r^2= 1.6D+00 + MO Center= -1.8D-07, -2.5D-14, -6.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.967818 1 O s 16 0.801711 2 H s @@ -209369,7 +210249,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.373279 1 O pz 13 -0.238135 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.126199D+00 - MO Center= 4.1D-09, -9.8D-14, 6.3D-01, r^2= 1.1D+00 + MO Center= 4.1D-09, -5.2D-14, 6.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.069189 1 O s 2 -1.041012 1 O s @@ -209379,13 +210259,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.221475 3 H s Vector 11 Occ=0.000000D+00 E= 1.164209D+00 - MO Center= -1.7D-09, 5.1D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.7D-09, 4.9D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040595 1 O py 4 -0.956897 1 O py Vector 12 Occ=0.000000D+00 E= 1.340331D+00 - MO Center= -1.8D-08, -1.0D-15, 2.1D-01, r^2= 1.3D+00 + MO Center= -1.8D-08, -6.8D-16, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.419096 1 O px 3 -0.992457 1 O px @@ -209393,24 +210273,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.156002 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.461280D+00 - MO Center= 1.4D-09, 3.4D-14, -3.3D-01, r^2= 1.2D+00 + MO Center= 1.4D-09, 5.2D-15, -3.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.586117 1 O s 9 -1.215540 1 O pz 2 -1.112073 1 O s 5 0.651801 1 O pz 10 -0.569615 1 O dxx 17 -0.440952 2 H s - 19 -0.440952 3 H s 18 -0.425877 3 H s - 16 -0.425877 2 H s 15 -0.389920 1 O dzz + 19 -0.440952 3 H s 16 -0.425877 2 H s + 18 -0.425877 3 H s 15 -0.389920 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.046806D+00 - MO Center= -9.1D-10, -1.2D-16, 1.7D-01, r^2= 6.1D-01 + MO Center= -9.1D-10, 2.3D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.966550 1 O dzz 10 -0.717266 1 O dxx 13 -0.214394 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.075052D+00 - MO Center= 1.1D-09, -1.2D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.1D-09, -2.7D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -209418,13 +210298,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.655599005197 0.000000000000 0.000000129468 - 0.000000000000 8.997742524983 0.000000000000 - 0.000000129468 0.000000000000 5.342143519786 + 3.655599005133 0.000000000000 0.000000129474 + 0.000000000000 8.997742526053 0.000000000000 + 0.000000129474 0.000000000000 5.342143520920 Mulliken analysis of the total density -------------------------------------- @@ -209440,15 +210320,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.962835 0.000000 -0.304295 2 2 0 0 -3.112475 0.000000 5.300666 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.647629 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.223955 0.000000 3.276709 @@ -209463,21 +210343,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9628354914 A.U. + Dipole moment 0.9628354913 A.U. DMX 0.0000000026 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9628354914 DMZEFC 0.0000000000 + DMZ -0.9628354913 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9628354914 A.U. + Total dipole 0.9628354913 A.U. - Dipole moment 2.4473022075 Debye(s) + Dipole moment 2.4473022074 Debye(s) DMX 0.0000000066 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4473022075 DMZEFC 0.0000000000 + DMZ -2.4473022074 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4473022075 DEBYE(S) + Total dipole 2.4473022074 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -209495,8 +210375,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -209510,7 +210390,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 118.4s + Forming initial guess at 229.7s Loading old vectors from job with title : @@ -209518,7 +210398,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 118.4s + Starting SCF solution at 229.7s @@ -209533,55 +210413,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9572153519 5.32D-02 2.60D-02 110.9 - 2 -75.9574710653 1.72D-03 9.32D-04 111.0 - 3 -75.9574716117 1.19D-06 7.31D-07 111.0 - 4 -75.9574716117 2.51D-08 1.35D-08 111.0 + 1 -75.9572153519 5.32D-02 2.60D-02 225.6 + 2 -75.9574710653 1.72D-03 9.32D-04 225.6 + 3 -75.9574716117 1.19D-06 7.31D-07 225.7 + 4 -75.9574716117 2.51D-08 1.35D-08 225.8 Final RHF results ------------------ - Total SCF energy = -75.957471611699 - One-electron energy = -120.321029100347 - Two-electron energy = 36.646726212836 - Nuclear repulsion energy = 7.716831275813 + Total SCF energy = -75.957471611677 + One-electron energy = -120.321029099728 + Two-electron energy = 36.646726212571 + Nuclear repulsion energy = 7.716831275480 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5954 - 2 -1.2693 - 3 -0.6165 - 4 -0.5411 - 5 -0.4915 - 6 0.1647 - 7 0.2452 - 8 0.9519 - 9 0.9879 - 10 1.1326 - 11 1.1662 - 12 1.3503 - 13 1.4340 - 14 2.0561 - 15 2.0723 + 1 -20.5954 + 2 -1.2693 + 3 -0.6165 + 4 -0.5411 + 5 -0.4915 + 6 0.1647 + 7 0.2452 + 8 0.9519 + 9 0.9879 + 10 1.1326 + 11 1.1662 + 12 1.3503 + 13 1.4340 + 14 2.0561 + 15 2.0723 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.269295D+00 - MO Center= -1.0D-08, -7.7D-15, 1.4D-03, r^2= 5.3D-01 + MO Center= -1.0D-08, 1.4D-14, 1.4D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.499763 1 O s 2 0.485954 1 O s 1 -0.215844 1 O s Vector 3 Occ=2.000000D+00 E=-6.165482D-01 - MO Center= -6.0D-09, 1.3D-14, -1.4D-01, r^2= 9.6D-01 + MO Center= -6.0D-09, 2.1D-15, -1.4D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.481488 1 O px 7 0.332742 1 O px @@ -209589,44 +210469,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.160572 2 H s 19 0.160572 3 H s Vector 4 Occ=2.000000D+00 E=-5.410862D-01 - MO Center= 2.6D-08, 1.5D-14, 7.2D-02, r^2= 8.6D-01 + MO Center= 2.6D-08, -4.1D-14, 7.2D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.530428 1 O pz 9 0.399020 1 O pz 6 0.280973 1 O s 2 0.154534 1 O s - 18 -0.150639 3 H s 16 -0.150639 2 H s + 16 -0.150639 2 H s 18 -0.150639 3 H s Vector 5 Occ=2.000000D+00 E=-4.914645D-01 - MO Center= -2.3D-09, 2.1D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.3D-09, 9.8D-15, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647230 1 O py 8 0.503542 1 O py Vector 6 Occ=0.000000D+00 E= 1.646566D-01 - MO Center= 1.2D-07, -1.3D-14, -6.3D-01, r^2= 2.5D+00 + MO Center= 1.2D-07, 2.6D-14, -6.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.024878 1 O s 19 -0.871973 3 H s - 17 -0.871973 2 H s 9 -0.523933 1 O pz + 6 1.024878 1 O s 17 -0.871973 2 H s + 19 -0.871973 3 H s 9 -0.523933 1 O pz 5 -0.289387 1 O pz Vector 7 Occ=0.000000D+00 E= 2.451611D-01 - MO Center= -1.3D-07, -2.9D-16, -5.9D-01, r^2= 2.5D+00 + MO Center= -1.3D-07, 3.1D-16, -5.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.059264 2 H s 19 -1.059264 3 H s 7 0.736560 1 O px 3 0.380524 1 O px Vector 8 Occ=0.000000D+00 E= 9.518977D-01 - MO Center= 4.1D-07, -4.8D-16, -4.0D-01, r^2= 2.0D+00 + MO Center= 4.1D-07, 3.7D-16, -4.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.846309 3 H s 17 -0.846309 2 H s - 18 -0.836410 3 H s 16 0.836410 2 H s + 17 -0.846309 2 H s 19 0.846309 3 H s + 16 0.836410 2 H s 18 -0.836410 3 H s 12 0.345745 1 O dxz 3 0.215939 1 O px Vector 9 Occ=0.000000D+00 E= 9.878738D-01 - MO Center= -3.5D-07, 9.5D-15, -6.0D-01, r^2= 1.6D+00 + MO Center= -3.5D-07, -2.8D-14, -6.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.862744 1 O s 16 0.814796 2 H s @@ -209635,23 +210515,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.341890 1 O pz 13 -0.220312 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.132606D+00 - MO Center= 5.4D-09, -9.7D-14, 6.2D-01, r^2= 1.1D+00 + MO Center= 5.4D-09, -5.8D-14, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.043009 1 O s 2 -1.024098 1 O s 5 -0.674949 1 O pz 9 0.590771 1 O pz 15 -0.371634 1 O dzz 10 -0.361608 1 O dxx - 13 -0.350930 1 O dyy 19 -0.232925 3 H s - 17 -0.232925 2 H s + 13 -0.350930 1 O dyy 17 -0.232925 2 H s + 19 -0.232925 3 H s Vector 11 Occ=0.000000D+00 E= 1.166230D+00 - MO Center= -1.7D-09, 4.7D-14, 1.3D-01, r^2= 1.1D+00 + MO Center= -1.7D-09, 5.7D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040017 1 O py 4 -0.957673 1 O py Vector 12 Occ=0.000000D+00 E= 1.350270D+00 - MO Center= -1.8D-08, -9.4D-16, 2.2D-01, r^2= 1.2D+00 + MO Center= -1.8D-08, -7.8D-16, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.446271 1 O px 3 -0.990616 1 O px @@ -209659,24 +210539,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.178314 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.433991D+00 - MO Center= -7.7D-10, 3.8D-14, -3.7D-01, r^2= 1.2D+00 + MO Center= -7.7D-10, 6.0D-15, -3.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.670074 1 O s 9 -1.172519 1 O pz 2 -1.153612 1 O s 5 0.651770 1 O pz 10 -0.586000 1 O dxx 17 -0.478776 2 H s - 19 -0.478776 3 H s 18 -0.375818 3 H s - 16 -0.375818 2 H s 15 -0.366142 1 O dzz + 19 -0.478776 3 H s 16 -0.375818 2 H s + 18 -0.375818 3 H s 15 -0.366142 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.056087D+00 - MO Center= -8.5D-10, -1.1D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -8.5D-10, 2.7D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.996819 1 O dzz 10 -0.630420 1 O dxx 13 -0.320870 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.072312D+00 - MO Center= 3.4D-10, -1.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 3.4D-10, -2.4D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -209684,13 +210564,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.243763603254 0.000000000000 0.000000132022 - 0.000000000000 8.963514688756 0.000000000000 - 0.000000132022 0.000000000000 5.719751085502 + 3.243763603220 0.000000000000 0.000000132028 + 0.000000000000 8.963514689547 0.000000000000 + 0.000000132028 0.000000000000 5.719751086327 Mulliken analysis of the total density -------------------------------------- @@ -209713,8 +210593,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.926797 0.000000 -0.231271 2 2 0 0 -2.878515 0.000000 5.675342 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.639937 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.374968 0.000000 2.904691 @@ -209729,7 +210609,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9267968716 A.U. DMX 0.0000000040 DMXEFC 0.0000000000 @@ -209761,8 +210641,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -209776,7 +210656,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 118.5s + Forming initial guess at 230.0s Loading old vectors from job with title : @@ -209784,7 +210664,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 118.5s + Starting SCF solution at 230.0s @@ -209799,55 +210679,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9569892305 5.16D-02 2.48D-02 111.1 - 2 -75.9572143574 1.68D-03 9.28D-04 111.1 - 3 -75.9572148881 1.22D-06 7.38D-07 111.2 - 4 -75.9572148881 2.80D-08 1.42D-08 111.2 + 1 -75.9569892305 5.16D-02 2.48D-02 225.8 + 2 -75.9572143574 1.68D-03 9.28D-04 225.9 + 3 -75.9572148880 1.22D-06 7.38D-07 226.0 + 4 -75.9572148880 2.80D-08 1.42D-08 226.1 Final RHF results ------------------ - Total SCF energy = -75.957214888059 - One-electron energy = -120.361181960073 - Two-electron energy = 36.678689312876 - Nuclear repulsion energy = 7.725277759138 + Total SCF energy = -75.957214888042 + One-electron energy = -120.361181959734 + Two-electron energy = 36.678689312758 + Nuclear repulsion energy = 7.725277758934 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5910 - 2 -1.2665 - 3 -0.6240 - 4 -0.5318 - 5 -0.4887 - 6 0.1635 - 7 0.2494 - 8 0.9679 - 9 0.9741 - 10 1.1390 - 11 1.1684 - 12 1.3617 - 13 1.4070 - 14 2.0675 - 15 2.0701 + 1 -20.5910 + 2 -1.2665 + 3 -0.6240 + 4 -0.5318 + 5 -0.4887 + 6 0.1635 + 7 0.2494 + 8 0.9679 + 9 0.9741 + 10 1.1390 + 11 1.1684 + 12 1.3617 + 13 1.4070 + 14 2.0675 + 15 2.0701 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.266463D+00 - MO Center= -1.1D-08, -7.6D-15, 3.7D-03, r^2= 5.3D-01 + MO Center= -1.1D-08, 1.3D-14, 3.7D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.499236 1 O s 2 0.485944 1 O s 1 -0.215886 1 O s Vector 3 Occ=2.000000D+00 E=-6.239702D-01 - MO Center= -1.9D-09, 1.3D-14, -1.3D-01, r^2= 9.7D-01 + MO Center= -1.9D-09, 2.1D-15, -1.3D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.478134 1 O px 7 0.330121 1 O px @@ -209855,43 +210735,43 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.155287 2 H s 19 0.155287 3 H s Vector 4 Occ=2.000000D+00 E=-5.318436D-01 - MO Center= 2.3D-08, 1.6D-14, 8.2D-02, r^2= 8.4D-01 + MO Center= 2.3D-08, -4.5D-14, 8.2D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.537698 1 O pz 9 0.407664 1 O pz 6 0.275701 1 O s Vector 5 Occ=2.000000D+00 E=-4.886655D-01 - MO Center= -2.4D-09, 1.9D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.4D-09, 1.5D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646099 1 O py 8 0.504789 1 O py Vector 6 Occ=0.000000D+00 E= 1.634668D-01 - MO Center= 1.2D-07, -1.3D-14, -5.9D-01, r^2= 2.5D+00 + MO Center= 1.2D-07, 2.6D-14, -5.9D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.037842 1 O s 19 -0.875758 3 H s - 17 -0.875758 2 H s 9 -0.502701 1 O pz + 6 1.037842 1 O s 17 -0.875758 2 H s + 19 -0.875758 3 H s 9 -0.502701 1 O pz 5 -0.280305 1 O pz Vector 7 Occ=0.000000D+00 E= 2.493894D-01 - MO Center= -1.3D-07, -2.8D-16, -5.6D-01, r^2= 2.6D+00 + MO Center= -1.3D-07, 2.7D-16, -5.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.063190 2 H s 19 -1.063189 3 H s 7 0.753871 1 O px 3 0.379183 1 O px Vector 8 Occ=0.000000D+00 E= 9.679242D-01 - MO Center= 2.4D-06, -4.5D-16, -3.6D-01, r^2= 2.0D+00 + MO Center= 2.4D-06, 4.1D-16, -3.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.837998 3 H s 16 -0.837996 2 H s - 19 -0.822784 3 H s 17 0.822782 2 H s + 16 -0.837996 2 H s 18 0.837998 3 H s + 17 0.822782 2 H s 19 -0.822784 3 H s 12 -0.349155 1 O dxz 3 -0.249183 1 O px Vector 9 Occ=0.000000D+00 E= 9.740615D-01 - MO Center= -2.4D-06, 1.0D-14, -5.7D-01, r^2= 1.7D+00 + MO Center= -2.4D-06, -3.2D-14, -5.7D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.824979 2 H s 18 0.824977 3 H s @@ -209900,23 +210780,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.306848 1 O pz 13 -0.199191 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.139039D+00 - MO Center= 6.6D-09, -9.6D-14, 6.2D-01, r^2= 1.1D+00 + MO Center= 6.6D-09, -6.9D-14, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.013243 1 O s 2 -1.005906 1 O s 5 -0.688561 1 O pz 9 0.615974 1 O pz 15 -0.363378 1 O dzz 10 -0.353429 1 O dxx - 13 -0.345821 1 O dyy 19 -0.242995 3 H s - 17 -0.242995 2 H s + 13 -0.345821 1 O dyy 17 -0.242995 2 H s + 19 -0.242995 3 H s Vector 11 Occ=0.000000D+00 E= 1.168417D+00 - MO Center= -1.8D-09, 4.0D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.8D-09, 6.9D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039448 1 O py 4 -0.958436 1 O py Vector 12 Occ=0.000000D+00 E= 1.361738D+00 - MO Center= -1.7D-08, -1.3D-15, 2.3D-01, r^2= 1.2D+00 + MO Center= -1.7D-08, -6.5D-16, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.474005 1 O px 3 -0.986492 1 O px @@ -209924,24 +210804,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.206562 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.407032D+00 - MO Center= -3.9D-09, 4.3D-14, -3.9D-01, r^2= 1.2D+00 + MO Center= -3.9D-09, 7.6D-15, -3.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.738749 1 O s 2 -1.191208 1 O s 9 -1.123270 1 O pz 5 0.651122 1 O pz 10 -0.590505 1 O dxx 17 -0.513643 2 H s 19 -0.513643 3 H s 15 -0.353335 1 O dzz - 18 -0.320488 3 H s 16 -0.320488 2 H s + 16 -0.320488 2 H s 18 -0.320488 3 H s Vector 14 Occ=0.000000D+00 E= 2.067498D+00 - MO Center= -8.5D-10, -2.0D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -8.5D-10, 3.5D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.011814 1 O dzz 10 -0.544172 1 O dxx 13 -0.417949 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.070069D+00 - MO Center= -5.1D-11, -1.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -5.1D-11, -2.8D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -209949,13 +210829,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 2.856533336756 0.000000000000 0.000000134439 - 0.000000000000 8.966785713761 0.000000000000 - 0.000000134439 0.000000000000 6.110252377005 + 2.856533336108 0.000000000000 0.000000134444 + 0.000000000000 8.966785714285 0.000000000000 + 0.000000134444 0.000000000000 6.110252378176 Mulliken analysis of the total density -------------------------------------- @@ -209971,15 +210851,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.888881 0.000000 -0.158247 2 2 0 0 -2.641108 0.000000 6.062811 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.636228 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.522140 0.000000 2.555732 @@ -209994,21 +210874,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8888809624 A.U. + Dipole moment 0.8888809623 A.U. DMX 0.0000000056 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8888809624 DMZEFC 0.0000000000 + DMZ -0.8888809623 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8888809624 A.U. + Total dipole 0.8888809623 A.U. - Dipole moment 2.2593271239 Debye(s) + Dipole moment 2.2593271237 Debye(s) DMX 0.0000000143 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2593271239 DMZEFC 0.0000000000 + DMZ -2.2593271237 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2593271239 DEBYE(S) + Total dipole 2.2593271237 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -210026,8 +210906,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -210041,7 +210921,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 118.7s + Forming initial guess at 230.3s Loading old vectors from job with title : @@ -210049,7 +210929,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 118.7s + Starting SCF solution at 230.3s @@ -210064,55 +210944,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9542323008 5.10D-02 2.41D-02 111.2 - 2 -75.9544411571 1.56D-03 7.43D-04 111.2 - 3 -75.9544415827 1.08D-06 7.33D-07 111.3 - 4 -75.9544415827 2.04D-08 1.20D-08 111.3 + 1 -75.9542323008 5.10D-02 2.41D-02 226.1 + 2 -75.9544411571 1.56D-03 7.43D-04 226.2 + 3 -75.9544415827 1.08D-06 7.33D-07 226.3 + 4 -75.9544415827 2.04D-08 1.20D-08 226.4 Final RHF results ------------------ - Total SCF energy = -75.954441582666 - One-electron energy = -120.371924035304 - Two-electron energy = 36.699273701260 - Nuclear repulsion energy = 7.718208751377 + Total SCF energy = -75.954441582655 + One-electron energy = -120.371924035174 + Two-electron energy = 36.699273701233 + Nuclear repulsion energy = 7.718208751286 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5865 - 2 -1.2628 - 3 -0.6297 - 4 -0.5221 - 5 -0.4856 - 6 0.1607 - 7 0.2527 - 8 0.9570 - 9 0.9844 - 10 1.1455 - 11 1.1708 - 12 1.3753 - 13 1.3821 - 14 2.0685 - 15 2.0797 + 1 -20.5865 + 2 -1.2628 + 3 -0.6297 + 4 -0.5221 + 5 -0.4856 + 6 0.1607 + 7 0.2527 + 8 0.9570 + 9 0.9844 + 10 1.1455 + 11 1.1708 + 12 1.3753 + 13 1.3821 + 14 2.0685 + 15 2.0797 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.262776D+00 - MO Center= -1.2D-08, -7.6D-15, 6.6D-03, r^2= 5.3D-01 + MO Center= -1.2D-08, 1.3D-14, 6.6D-03, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.499153 1 O s 2 0.485939 1 O s 1 -0.215969 1 O s Vector 3 Occ=2.000000D+00 E=-6.297164D-01 - MO Center= 9.7D-10, 1.3D-14, -1.2D-01, r^2= 9.7D-01 + MO Center= 9.7D-10, 2.1D-15, -1.2D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.474906 1 O px 7 0.328296 1 O px @@ -210120,44 +211000,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.151023 2 H s 19 0.151023 3 H s Vector 4 Occ=2.000000D+00 E=-5.221325D-01 - MO Center= 2.0D-08, 1.9D-14, 8.9D-02, r^2= 8.3D-01 + MO Center= 2.0D-08, -4.9D-14, 8.9D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.544521 1 O pz 9 0.416412 1 O pz 6 0.269512 1 O s Vector 5 Occ=2.000000D+00 E=-4.855605D-01 - MO Center= -2.5D-09, 1.6D-14, 1.1D-01, r^2= 6.0D-01 + MO Center= -2.5D-09, 2.1D-14, 1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644977 1 O py 8 0.506029 1 O py Vector 6 Occ=0.000000D+00 E= 1.606600D-01 - MO Center= 1.2D-07, -1.3D-14, -5.4D-01, r^2= 2.6D+00 + MO Center= 1.2D-07, 2.5D-14, -5.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.044361 1 O s 19 -0.874998 3 H s - 17 -0.874998 2 H s 9 -0.479661 1 O pz + 6 1.044361 1 O s 17 -0.874998 2 H s + 19 -0.874998 3 H s 9 -0.479661 1 O pz 5 -0.271570 1 O pz Vector 7 Occ=0.000000D+00 E= 2.527202D-01 - MO Center= -1.4D-07, -2.7D-16, -5.4D-01, r^2= 2.7D+00 + MO Center= -1.4D-07, 2.4D-16, -5.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.066002 2 H s 19 -1.066002 3 H s 7 0.769713 1 O px 3 0.377734 1 O px Vector 8 Occ=0.000000D+00 E= 9.570064D-01 - MO Center= 6.1D-07, 1.1D-14, -5.4D-01, r^2= 1.7D+00 + MO Center= 6.1D-07, -3.4D-14, -5.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.831187 3 H s 16 0.831187 2 H s - 19 -0.724384 3 H s 17 -0.724383 2 H s + 16 0.831187 2 H s 18 0.831187 3 H s + 17 -0.724383 2 H s 19 -0.724384 3 H s 6 0.639277 1 O s 2 -0.313915 1 O s 5 0.270385 1 O pz 13 -0.176712 1 O dyy Vector 9 Occ=0.000000D+00 E= 9.844285D-01 - MO Center= -5.5D-07, -4.3D-16, -3.3D-01, r^2= 2.0D+00 + MO Center= -5.5D-07, 4.5D-16, -3.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.839056 2 H s 18 -0.839055 3 H s @@ -210165,7 +211045,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.349596 1 O dxz 3 0.287206 1 O px Vector 10 Occ=0.000000D+00 E= 1.145490D+00 - MO Center= 7.7D-09, -9.5D-14, 6.1D-01, r^2= 1.1D+00 + MO Center= 7.7D-09, -8.3D-14, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.979009 1 O s 2 -0.985971 1 O s @@ -210175,13 +211055,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.251060 3 H s Vector 11 Occ=0.000000D+00 E= 1.170795D+00 - MO Center= -1.8D-09, 3.5D-14, 1.2D-01, r^2= 1.1D+00 + MO Center= -1.8D-09, 8.3D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038882 1 O py 4 -0.959190 1 O py Vector 12 Occ=0.000000D+00 E= 1.375308D+00 - MO Center= -4.0D-09, -1.3D-15, 2.5D-01, r^2= 1.2D+00 + MO Center= -4.0D-09, -7.1D-16, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.501449 1 O px 3 -0.979473 1 O px @@ -210189,23 +211069,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.240893 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.382067D+00 - MO Center= -1.9D-08, 4.8D-14, -4.1D-01, r^2= 1.2D+00 + MO Center= -1.9D-08, 9.9D-15, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.791510 1 O s 2 -1.223884 1 O s 9 -1.069741 1 O pz 5 0.648146 1 O pz 10 -0.586918 1 O dxx 17 -0.543367 2 H s 19 -0.543367 3 H s 15 -0.349532 1 O dzz - 13 -0.271205 1 O dyy 18 -0.264863 3 H s + 13 -0.271205 1 O dyy 16 -0.264863 2 H s Vector 14 Occ=0.000000D+00 E= 2.068456D+00 - MO Center= -3.1D-10, -1.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -3.1D-10, -2.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.079658D+00 - MO Center= -9.1D-10, -3.5D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.1D-10, 3.4D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.014239 1 O dzz 13 -0.504459 1 O dyy @@ -210218,9 +211098,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.493908205703 0.000000000000 0.000000136720 - 0.000000000000 9.007555599999 0.000000000000 - 0.000000136720 0.000000000000 6.513647394295 + 2.493908205121 0.000000000000 0.000000136725 + 0.000000000000 9.007555600254 0.000000000000 + 0.000000136725 0.000000000000 6.513647395133 Mulliken analysis of the total density -------------------------------------- @@ -210236,15 +211116,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.849044 0.000000 -0.085224 2 2 0 0 -2.399528 0.000000 6.463074 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.636610 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.664989 0.000000 2.229832 @@ -210261,19 +211141,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8490441681 A.U. + Dipole moment 0.8490441680 A.U. DMX 0.0000000075 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8490441681 DMZEFC 0.0000000000 + DMZ -0.8490441680 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8490441681 A.U. + Total dipole 0.8490441680 A.U. - Dipole moment 2.1580713272 Debye(s) + Dipole moment 2.1580713270 Debye(s) DMX 0.0000000190 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1580713272 DMZEFC 0.0000000000 + DMZ -2.1580713270 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1580713272 DEBYE(S) + Total dipole 2.1580713270 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -210291,8 +211171,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -210306,7 +211186,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 118.8s + Forming initial guess at 230.6s Loading old vectors from job with title : @@ -210314,7 +211194,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 118.8s + Starting SCF solution at 230.6s @@ -210329,99 +211209,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9490392847 5.16D-02 2.39D-02 111.4 - 2 -75.9492446261 1.61D-03 1.05D-03 111.4 - 3 -75.9492451458 1.29D-06 7.70D-07 111.4 - 4 -75.9492451458 3.08D-08 1.24D-08 111.5 + 1 -75.9490392847 5.16D-02 2.39D-02 226.4 + 2 -75.9492446261 1.61D-03 1.05D-03 226.5 + 3 -75.9492451458 1.29D-06 7.70D-07 226.6 + 4 -75.9492451458 3.08D-08 1.24D-08 226.6 Final RHF results ------------------ - Total SCF energy = -75.949245145843 - One-electron energy = -120.353558425615 - Two-electron energy = 36.708782838591 - Nuclear repulsion energy = 7.695530441181 + Total SCF energy = -75.949245145839 + One-electron energy = -120.353558425713 + Two-electron energy = 36.708782838661 + Nuclear repulsion energy = 7.695530441213 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5820 - 2 -1.2582 - 3 -0.6336 - 4 -0.5121 - 5 -0.4821 - 6 0.1562 - 7 0.2552 - 8 0.9382 - 9 1.0004 - 10 1.1519 - 11 1.1734 - 12 1.3598 - 13 1.3916 - 14 2.0676 - 15 2.0916 + 1 -20.5820 + 2 -1.2582 + 3 -0.6336 + 4 -0.5121 + 5 -0.4821 + 6 0.1562 + 7 0.2552 + 8 0.9382 + 9 1.0004 + 10 1.1519 + 11 1.1734 + 12 1.3598 + 13 1.3916 + 14 2.0676 + 15 2.0916 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.258213D+00 - MO Center= -1.3D-08, -7.5D-15, 1.0D-02, r^2= 5.3D-01 + MO Center= -1.3D-08, 1.2D-14, 1.0D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.499536 1 O s 2 0.485909 1 O s 1 -0.216087 1 O s Vector 3 Occ=2.000000D+00 E=-6.336013D-01 - MO Center= 3.1D-09, 1.3D-14, -1.1D-01, r^2= 9.9D-01 + MO Center= 3.1D-09, 2.1D-15, -1.1D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.471660 1 O px 7 0.327216 1 O px 16 -0.215267 2 H s 18 0.215267 3 H s Vector 4 Occ=2.000000D+00 E=-5.120746D-01 - MO Center= 1.9D-08, 2.2D-14, 9.4D-02, r^2= 8.2D-01 + MO Center= 1.9D-08, -5.5D-14, 9.4D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551020 1 O pz 9 0.425305 1 O pz 6 0.262258 1 O s Vector 5 Occ=2.000000D+00 E=-4.821146D-01 - MO Center= -2.6D-09, 1.2D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -2.6D-09, 3.1D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643855 1 O py 8 0.507271 1 O py Vector 6 Occ=0.000000D+00 E= 1.562073D-01 - MO Center= 1.3D-07, -1.3D-14, -4.9D-01, r^2= 2.6D+00 + MO Center= 1.3D-07, 2.5D-14, -4.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.044543 1 O s 19 -0.869841 3 H s - 17 -0.869841 2 H s 9 -0.454930 1 O pz + 6 1.044543 1 O s 17 -0.869841 2 H s + 19 -0.869841 3 H s 9 -0.454930 1 O pz 5 -0.262923 1 O pz Vector 7 Occ=0.000000D+00 E= 2.551961D-01 - MO Center= -1.4D-07, -2.5D-16, -5.1D-01, r^2= 2.8D+00 + MO Center= -1.4D-07, 1.7D-16, -5.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.067321 2 H s 19 -1.067321 3 H s 7 0.784059 1 O px 3 0.376374 1 O px Vector 8 Occ=0.000000D+00 E= 9.381606D-01 - MO Center= 3.0D-07, 1.1D-14, -5.1D-01, r^2= 1.8D+00 + MO Center= 3.0D-07, -3.7D-14, -5.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.833416 3 H s 16 0.833415 2 H s - 19 -0.721174 3 H s 17 -0.721173 2 H s + 16 0.833415 2 H s 18 0.833416 3 H s + 17 -0.721173 2 H s 19 -0.721174 3 H s 6 0.542385 1 O s 2 -0.261008 1 O s 5 0.234803 1 O pz 13 -0.154748 1 O dyy Vector 9 Occ=0.000000D+00 E= 1.000353D+00 - MO Center= -2.4D-07, -4.7D-16, -3.1D-01, r^2= 2.0D+00 + MO Center= -2.4D-07, 4.4D-16, -3.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.838952 2 H s 18 -0.838951 3 H s @@ -210429,7 +211309,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.345521 1 O dxz 3 0.329278 1 O px Vector 10 Occ=0.000000D+00 E= 1.151942D+00 - MO Center= 8.5D-09, -9.1D-14, 6.1D-01, r^2= 1.1D+00 + MO Center= 8.5D-09, -1.1D-13, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.940531 1 O s 2 -0.964356 1 O s @@ -210439,38 +211319,38 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.257014 3 H s Vector 11 Occ=0.000000D+00 E= 1.173395D+00 - MO Center= -1.9D-09, 2.6D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -1.9D-09, 1.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038315 1 O py 4 -0.959943 1 O py Vector 12 Occ=0.000000D+00 E= 1.359765D+00 - MO Center= -3.8D-09, 5.3D-14, -4.2D-01, r^2= 1.2D+00 + MO Center= -3.8D-09, 1.4D-14, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.828941 1 O s 2 -1.251191 1 O s 9 -1.013868 1 O pz 5 0.641891 1 O pz 10 -0.578716 1 O dxx 17 -0.566373 2 H s 19 -0.566373 3 H s 15 -0.352075 1 O dzz - 13 -0.304015 1 O dyy 18 -0.212983 3 H s + 13 -0.304015 1 O dyy 16 -0.212983 2 H s Vector 13 Occ=0.000000D+00 E= 1.391632D+00 - MO Center= -2.1D-08, -1.1D-15, 2.6D-01, r^2= 1.2D+00 + MO Center= -2.1D-08, -9.8D-16, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.527395 1 O px 3 -0.969107 1 O px 17 0.500203 2 H s 19 -0.500203 3 H s - 12 0.280693 1 O dxz 18 -0.178852 3 H s - 16 0.178852 2 H s + 12 0.280693 1 O dxz 16 0.178852 2 H s + 18 -0.178852 3 H s Vector 14 Occ=0.000000D+00 E= 2.067596D+00 - MO Center= -4.9D-10, -1.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -4.9D-10, -2.4D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.091595D+00 - MO Center= -1.0D-09, -4.6D-15, 1.5D-01, r^2= 6.2D-01 + MO Center= -1.0D-09, 4.2D-15, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007157 1 O dzz 13 -0.579418 1 O dyy @@ -210483,9 +211363,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.155888210096 0.000000000000 0.000000138864 - 0.000000000000 9.085824347468 0.000000000000 - 0.000000138864 0.000000000000 6.929936137373 + 2.155888209576 0.000000000000 0.000000138869 + 0.000000000000 9.085824347430 0.000000000000 + 0.000000138869 0.000000000000 6.929936137853 Mulliken analysis of the total density -------------------------------------- @@ -210508,8 +211388,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.807158 0.000000 -0.012200 2 2 0 0 -2.152738 0.000000 6.876130 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.641088 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.803079 0.000000 1.926992 @@ -210526,19 +211406,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8071581077 A.U. + Dipole moment 0.8071581076 A.U. DMX 0.0000000095 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8071581077 DMZEFC 0.0000000000 + DMZ -0.8071581076 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8071581077 A.U. + Total dipole 0.8071581076 A.U. - Dipole moment 2.0516067765 Debye(s) + Dipole moment 2.0516067763 Debye(s) DMX 0.0000000242 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0516067765 DMZEFC 0.0000000000 + DMZ -2.0516067763 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0516067765 DEBYE(S) + Total dipole 2.0516067763 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -210556,8 +211436,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -210571,7 +211451,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 119.0s + Forming initial guess at 230.9s Loading old vectors from job with title : @@ -210579,7 +211459,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 119.0s + Starting SCF solution at 230.9s @@ -210594,99 +211474,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9415462360 5.30D-02 2.41D-02 111.5 - 2 -75.9417596493 1.86D-03 1.12D-03 111.5 - 3 -75.9417603523 1.77D-06 1.12D-06 111.6 - 4 -75.9417603523 2.87D-08 1.26D-08 111.6 + 1 -75.9415462360 5.30D-02 2.41D-02 226.7 + 2 -75.9417596493 1.86D-03 1.12D-03 226.7 + 3 -75.9417603523 1.77D-06 1.12D-06 226.8 + 4 -75.9417603523 2.87D-08 1.26D-08 226.9 Final RHF results ------------------ - Total SCF energy = -75.941760352253 - One-electron energy = -120.306995995739 - Two-electron energy = 36.707766344683 - Nuclear repulsion energy = 7.657469298803 + Total SCF energy = -75.941760352256 + One-electron energy = -120.306995996078 + Two-electron energy = 36.707766344857 + Nuclear repulsion energy = 7.657469298965 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5774 - 2 -1.2528 - 3 -0.6355 - 4 -0.5018 - 5 -0.4783 - 6 0.1501 - 7 0.2569 - 8 0.9190 - 9 1.0146 - 10 1.1584 - 11 1.1762 - 12 1.3401 - 13 1.4113 - 14 2.0676 - 15 2.1028 + 1 -20.5774 + 2 -1.2528 + 3 -0.6355 + 4 -0.5018 + 5 -0.4783 + 6 0.1501 + 7 0.2569 + 8 0.9190 + 9 1.0146 + 10 1.1584 + 11 1.1762 + 12 1.3401 + 13 1.4113 + 14 2.0676 + 15 2.1028 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.252767D+00 - MO Center= -1.3D-08, -7.4D-15, 1.4D-02, r^2= 5.4D-01 + MO Center= -1.3D-08, 1.1D-14, 1.4D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.500388 1 O s 2 0.485829 1 O s 1 -0.216234 1 O s Vector 3 Occ=2.000000D+00 E=-6.354922D-01 - MO Center= 4.8D-09, 1.3D-14, -1.0D-01, r^2= 1.0D+00 + MO Center= 4.8D-09, 2.0D-15, -1.0D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.468269 1 O px 7 0.326810 1 O px 16 -0.215745 2 H s 18 0.215745 3 H s Vector 4 Occ=2.000000D+00 E=-5.017994D-01 - MO Center= 1.7D-08, 2.7D-14, 9.8D-02, r^2= 8.1D-01 + MO Center= 1.7D-08, -6.5D-14, 9.8D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.557303 1 O pz 9 0.434349 1 O pz 6 0.253804 1 O s Vector 5 Occ=2.000000D+00 E=-4.782920D-01 - MO Center= -2.6D-09, 6.2D-15, 9.8D-02, r^2= 6.0D-01 + MO Center= -2.6D-09, 4.4D-14, 9.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642722 1 O py 8 0.508526 1 O py Vector 6 Occ=0.000000D+00 E= 1.501137D-01 - MO Center= 1.3D-07, -1.2D-14, -4.4D-01, r^2= 2.7D+00 + MO Center= 1.3D-07, 2.3D-14, -4.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.038681 1 O s 19 -0.860615 3 H s - 17 -0.860615 2 H s 9 -0.428655 1 O pz + 6 1.038681 1 O s 17 -0.860615 2 H s + 19 -0.860615 3 H s 9 -0.428655 1 O pz 5 -0.254090 1 O pz Vector 7 Occ=0.000000D+00 E= 2.568794D-01 - MO Center= -1.4D-07, -2.3D-16, -4.7D-01, r^2= 2.8D+00 + MO Center= -1.4D-07, 1.2D-16, -4.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.066848 2 H s 19 -1.066847 3 H s 7 0.796861 1 O px 3 0.375279 1 O px Vector 8 Occ=0.000000D+00 E= 9.189890D-01 - MO Center= 2.2D-07, 1.1D-14, -4.7D-01, r^2= 1.9D+00 + MO Center= 2.2D-07, -3.9D-14, -4.7D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.832478 3 H s 16 0.832478 2 H s - 19 -0.722468 3 H s 17 -0.722467 2 H s + 16 0.832478 2 H s 18 0.832478 3 H s + 17 -0.722467 2 H s 19 -0.722468 3 H s 6 0.464155 1 O s 2 -0.214268 1 O s 5 0.201799 1 O pz 10 0.151894 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.014570D+00 - MO Center= -1.5D-07, -4.6D-16, -2.8D-01, r^2= 2.0D+00 + MO Center= -1.5D-07, 4.4D-16, -2.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.837180 2 H s 18 -0.837180 3 H s @@ -210694,30 +211574,30 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.373633 1 O px 12 0.335549 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.158377D+00 - MO Center= 8.7D-09, -8.4D-14, 6.0D-01, r^2= 1.1D+00 + MO Center= 8.7D-09, -1.4D-13, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.898651 1 O s 2 -0.941437 1 O s 5 -0.732257 1 O pz 9 0.691667 1 O pz - 15 -0.337819 1 O dzz 13 -0.326006 1 O dyy - 10 -0.325297 1 O dxx 17 -0.261040 2 H s + 15 -0.337819 1 O dzz 10 -0.325297 1 O dxx + 13 -0.326006 1 O dyy 17 -0.261040 2 H s 19 -0.261040 3 H s Vector 11 Occ=0.000000D+00 E= 1.176250D+00 - MO Center= -2.0D-09, 1.4D-14, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.0D-09, 1.3D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037739 1 O py 4 -0.960702 1 O py Vector 12 Occ=0.000000D+00 E= 1.340120D+00 - MO Center= -8.5D-09, 5.8D-14, -4.3D-01, r^2= 1.2D+00 + MO Center= -8.5D-09, 2.0D-14, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.852669 1 O s 2 -1.273294 1 O s 9 -0.957409 1 O pz 5 0.632254 1 O pz 17 -0.581976 2 H s 19 -0.581976 3 H s 10 -0.568569 1 O dxx 15 -0.358546 1 O dzz - 13 -0.331049 1 O dyy 18 -0.167363 3 H s + 13 -0.331049 1 O dyy 16 -0.167363 2 H s Vector 13 Occ=0.000000D+00 E= 1.411345D+00 MO Center= -1.6D-08, -1.0D-15, 2.8D-01, r^2= 1.2D+00 @@ -210725,17 +211605,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ----- ------------ --------------- ----- ------------ --------------- 7 1.550440 1 O px 3 -0.955408 1 O px 17 0.476385 2 H s 19 -0.476385 3 H s - 12 0.324328 1 O dxz 18 -0.222886 3 H s - 16 0.222886 2 H s + 12 0.324328 1 O dxz 16 0.222886 2 H s + 18 -0.222886 3 H s Vector 14 Occ=0.000000D+00 E= 2.067606D+00 - MO Center= -6.5D-10, -1.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -6.5D-10, -2.2D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.102792D+00 - MO Center= -1.2D-09, -5.0D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.2D-09, 5.1D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.993727 1 O dzz 13 -0.642487 1 O dyy @@ -210748,9 +211628,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.842473349933 0.000000000000 0.000000140872 - 0.000000000000 9.201591956171 0.000000000000 - 0.000000140872 0.000000000000 7.359118606237 + 1.842473349473 0.000000000000 0.000000140877 + 0.000000000000 9.201591955811 0.000000000000 + 0.000000140877 0.000000000000 7.359118606337 Mulliken analysis of the total density -------------------------------------- @@ -210773,8 +211653,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.763040 0.000000 0.060824 2 2 0 0 -1.899478 0.000000 7.301981 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.649573 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.935983 0.000000 1.647210 @@ -210791,19 +211671,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7630401200 A.U. + Dipole moment 0.7630401199 A.U. DMX 0.0000000118 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7630401200 DMZEFC 0.0000000000 + DMZ -0.7630401199 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7630401200 A.U. + Total dipole 0.7630401199 A.U. - Dipole moment 1.9394691895 Debye(s) + Dipole moment 1.9394691893 Debye(s) DMX 0.0000000300 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9394691895 DMZEFC 0.0000000000 + DMZ -1.9394691893 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9394691895 DEBYE(S) + Total dipole 1.9394691893 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -210821,8 +211701,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -210836,7 +211716,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 119.1s + Forming initial guess at 231.1s Loading old vectors from job with title : @@ -210844,7 +211724,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 119.1s + Starting SCF solution at 231.1s @@ -210859,99 +211739,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9319235770 5.51D-02 2.45D-02 111.6 - 2 -75.9321553412 2.03D-03 1.25D-03 111.7 - 3 -75.9321562201 1.87D-06 1.12D-06 111.7 - 4 -75.9321562201 3.20D-08 1.48D-08 111.7 + 1 -75.9319235771 5.51D-02 2.45D-02 227.0 + 2 -75.9321553412 2.03D-03 1.25D-03 227.0 + 3 -75.9321562201 1.87D-06 1.12D-06 227.1 + 4 -75.9321562201 3.20D-08 1.48D-08 227.2 Final RHF results ------------------ - Total SCF energy = -75.932156220134 - One-electron energy = -120.233699397257 - Two-electron energy = 36.696986718953 - Nuclear repulsion energy = 7.604556458170 + Total SCF energy = -75.932156220149 + One-electron energy = -120.233699397851 + Two-electron energy = 36.696986719235 + Nuclear repulsion energy = 7.604556458467 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5726 - 2 -1.2464 - 3 -0.6353 - 4 -0.4914 - 5 -0.4741 - 6 0.1424 - 7 0.2578 - 8 0.9007 - 9 1.0260 - 10 1.1648 - 11 1.1794 - 12 1.3228 - 13 1.4349 - 14 2.0686 - 15 2.1131 + 1 -20.5726 + 2 -1.2464 + 3 -0.6353 + 4 -0.4914 + 5 -0.4741 + 6 0.1424 + 7 0.2578 + 8 0.9007 + 9 1.0260 + 10 1.1648 + 11 1.1794 + 12 1.3228 + 13 1.4349 + 14 2.0686 + 15 2.1131 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.246441D+00 - MO Center= -1.4D-08, -7.1D-15, 1.8D-02, r^2= 5.4D-01 + MO Center= -1.4D-08, 9.5D-15, 1.8D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.501698 1 O s 2 0.485679 1 O s 1 -0.216405 1 O s Vector 3 Occ=2.000000D+00 E=-6.353110D-01 - MO Center= 6.1D-09, 1.3D-14, -9.2D-02, r^2= 1.0D+00 + MO Center= 6.1D-09, 2.0D-15, -9.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.464623 1 O px 7 0.326983 1 O px 16 -0.215868 2 H s 18 0.215868 3 H s Vector 4 Occ=2.000000D+00 E=-4.914401D-01 - MO Center= 1.6D-08, 3.4D-14, 1.0D-01, r^2= 8.0D-01 + MO Center= 1.6D-08, -8.1D-14, 1.0D-01, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.563463 1 O pz 9 0.443515 1 O pz 6 0.244018 1 O s Vector 5 Occ=2.000000D+00 E=-4.740585D-01 - MO Center= -2.7D-09, -3.3D-15, 9.4D-02, r^2= 6.0D-01 + MO Center= -2.7D-09, 6.6D-14, 9.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641567 1 O py 8 0.509804 1 O py Vector 6 Occ=0.000000D+00 E= 1.424270D-01 - MO Center= 1.3D-07, -1.2D-14, -4.0D-01, r^2= 2.7D+00 + MO Center= 1.3D-07, 2.2D-14, -4.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.027236 1 O s 19 -0.847828 3 H s - 17 -0.847828 2 H s 9 -0.400998 1 O pz + 6 1.027236 1 O s 17 -0.847828 2 H s + 19 -0.847828 3 H s 9 -0.400998 1 O pz 5 -0.244792 1 O pz Vector 7 Occ=0.000000D+00 E= 2.578429D-01 - MO Center= -1.4D-07, -2.0D-16, -4.4D-01, r^2= 2.9D+00 + MO Center= -1.4D-07, 3.4D-17, -4.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.064343 2 H s 19 -1.064343 3 H s 7 0.808057 1 O px 3 0.374594 1 O px Vector 8 Occ=0.000000D+00 E= 9.007487D-01 - MO Center= 1.8D-07, 1.2D-14, -4.3D-01, r^2= 1.9D+00 + MO Center= 1.8D-07, -4.2D-14, -4.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.829537 3 H s 16 0.829537 2 H s - 19 -0.728399 3 H s 17 -0.728399 2 H s + 16 0.829537 2 H s 18 0.829537 3 H s + 17 -0.728399 2 H s 19 -0.728399 3 H s 6 0.406232 1 O s 2 -0.175055 1 O s 5 0.172241 1 O pz 10 0.169856 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.026021D+00 - MO Center= -1.1D-07, -4.2D-16, -2.6D-01, r^2= 2.0D+00 + MO Center= -1.1D-07, 4.2D-16, -2.6D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.833602 2 H s 18 -0.833602 3 H s @@ -210959,7 +211839,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.417515 1 O px 12 0.318921 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.164774D+00 - MO Center= 8.4D-09, -6.8D-14, 5.9D-01, r^2= 1.1D+00 + MO Center= 8.4D-09, -2.0D-13, 5.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.854530 1 O s 2 -0.917751 1 O s @@ -210969,13 +211849,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.263437 3 H s Vector 11 Occ=0.000000D+00 E= 1.179397D+00 - MO Center= -2.0D-09, -8.2D-15, 1.0D-01, r^2= 1.1D+00 + MO Center= -2.0D-09, 1.8D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037149 1 O py 4 -0.961473 1 O py Vector 12 Occ=0.000000D+00 E= 1.322810D+00 - MO Center= -1.2D-08, 6.4D-14, -4.3D-01, r^2= 1.3D+00 + MO Center= -1.2D-08, 3.0D-14, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.864710 1 O s 2 -1.290715 1 O s @@ -210985,22 +211865,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.352985 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.434902D+00 - MO Center= -1.3D-08, -1.4D-15, 2.9D-01, r^2= 1.2D+00 + MO Center= -1.3D-08, -1.2D-15, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.569406 1 O px 3 -0.939177 1 O px 17 0.449013 2 H s 19 -0.449013 3 H s - 12 0.369048 1 O dxz 18 -0.270127 3 H s - 16 0.270127 2 H s + 12 0.369048 1 O dxz 16 0.270127 2 H s + 18 -0.270127 3 H s Vector 14 Occ=0.000000D+00 E= 2.068580D+00 - MO Center= -7.8D-10, -1.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -7.8D-10, -2.2D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.113084D+00 - MO Center= -1.3D-09, -6.1D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.3D-09, 4.4D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.976840 1 O dzz 13 -0.694175 1 O dyy @@ -211013,9 +211893,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.553663625216 0.000000000000 0.000000142744 - 0.000000000000 9.354858426105 0.000000000000 - 0.000000142744 0.000000000000 7.801194800889 + 1.553663624812 0.000000000000 0.000000142748 + 0.000000000000 9.354858425397 0.000000000000 + 0.000000142748 0.000000000000 7.801194800585 Mulliken analysis of the total density -------------------------------------- @@ -211031,15 +211911,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.716479 0.000000 0.133848 2 2 0 0 -1.638345 0.000000 7.740624 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.661888 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.063264 0.000000 1.390488 @@ -211056,19 +211936,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7164791432 A.U. + Dipole moment 0.7164791431 A.U. DMX 0.0000000144 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7164791432 DMZEFC 0.0000000000 + DMZ -0.7164791431 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7164791432 A.U. + Total dipole 0.7164791431 A.U. - Dipole moment 1.8211220966 Debye(s) + Dipole moment 1.8211220965 Debye(s) DMX 0.0000000365 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8211220966 DMZEFC 0.0000000000 + DMZ -1.8211220965 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8211220966 DEBYE(S) + Total dipole 1.8211220965 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -211086,8 +211966,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -211101,7 +211981,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 119.3s + Forming initial guess at 231.4s Loading old vectors from job with title : @@ -211109,7 +211989,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 119.3s + Starting SCF solution at 231.4s @@ -211124,98 +212004,98 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9203693706 5.75D-02 2.50D-02 111.8 - 2 -75.9206281631 2.31D-03 1.37D-03 111.8 - 3 -75.9206293203 2.68D-06 1.45D-06 111.9 - 4 -75.9206293203 4.26D-08 2.53D-08 111.9 + 1 -75.9203693706 5.75D-02 2.50D-02 227.2 + 2 -75.9206281631 2.31D-03 1.37D-03 227.3 + 3 -75.9206293203 2.68D-06 1.45D-06 227.4 + 4 -75.9206293203 4.26D-08 2.53D-08 227.5 Final RHF results ------------------ - Total SCF energy = -75.920629320256 - One-electron energy = -120.135597892012 - Two-electron energy = 36.677371533113 - Nuclear repulsion energy = 7.537597038643 + Total SCF energy = -75.920629320261 + One-electron energy = -120.135597892678 + Two-electron energy = 36.677371533465 + Nuclear repulsion energy = 7.537597038951 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5676 - 2 -1.2393 - 3 -0.6330 - 4 -0.4811 - 5 -0.4694 - 6 0.1332 - 7 0.2582 - 8 0.8844 - 9 1.0339 - 10 1.1711 - 11 1.1829 - 12 1.3075 - 13 1.4624 - 14 2.0706 - 15 2.1225 + 1 -20.5676 + 2 -1.2393 + 3 -0.6330 + 4 -0.4811 + 5 -0.4694 + 6 0.1332 + 7 0.2582 + 8 0.8844 + 9 1.0339 + 10 1.1711 + 11 1.1829 + 12 1.3075 + 13 1.4624 + 14 2.0706 + 15 2.1225 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.239255D+00 - MO Center= -1.4D-08, -6.6D-15, 2.2D-02, r^2= 5.4D-01 + MO Center= -1.4D-08, 7.5D-15, 2.2D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.503452 1 O s 2 0.485446 1 O s 1 -0.216598 1 O s Vector 3 Occ=2.000000D+00 E=-6.330346D-01 - MO Center= 7.1D-09, 1.3D-14, -8.1D-02, r^2= 1.0D+00 + MO Center= 7.1D-09, 2.0D-15, -8.1D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.460628 1 O px 7 0.327608 1 O px 16 -0.215692 2 H s 18 0.215692 3 H s Vector 4 Occ=2.000000D+00 E=-4.811303D-01 - MO Center= 1.5D-08, 4.9D-14, 1.0D-01, r^2= 7.9D-01 + MO Center= 1.5D-08, -1.1D-13, 1.0D-01, r^2= 7.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.569583 1 O pz 9 0.452753 1 O pz 6 0.232778 1 O s Vector 5 Occ=2.000000D+00 E=-4.693839D-01 - MO Center= -2.8D-09, -2.1D-14, 9.0D-02, r^2= 6.0D-01 + MO Center= -2.8D-09, 1.1D-13, 9.0D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.640381 1 O py 8 0.511114 1 O py Vector 6 Occ=0.000000D+00 E= 1.332441D-01 - MO Center= 1.3D-07, -1.1D-14, -3.5D-01, r^2= 2.8D+00 + MO Center= 1.3D-07, 2.1D-14, -3.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.010807 1 O s 19 -0.832141 3 H s - 17 -0.832141 2 H s 9 -0.372122 1 O pz + 6 1.010807 1 O s 17 -0.832141 2 H s + 19 -0.832141 3 H s 9 -0.372122 1 O pz 5 -0.234746 1 O pz Vector 7 Occ=0.000000D+00 E= 2.581636D-01 - MO Center= -1.5D-07, -1.6D-16, -4.0D-01, r^2= 3.0D+00 + MO Center= -1.5D-07, -1.1D-16, -4.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.059619 2 H s 19 -1.059619 3 H s 7 0.817579 1 O px 3 0.374434 1 O px Vector 8 Occ=0.000000D+00 E= 8.843723D-01 - MO Center= 1.6D-07, 1.4D-14, -4.0D-01, r^2= 2.0D+00 + MO Center= 1.6D-07, -4.7D-14, -4.0D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.825721 3 H s 16 0.825721 2 H s - 19 -0.738374 3 H s 17 -0.738374 2 H s + 16 0.825721 2 H s 18 0.825721 3 H s + 17 -0.738374 2 H s 19 -0.738374 3 H s 6 0.367468 1 O s 10 0.183654 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.033893D+00 - MO Center= -9.3D-08, -3.9D-16, -2.4D-01, r^2= 2.0D+00 + MO Center= -9.3D-08, 4.0D-16, -2.4D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.828613 2 H s 18 -0.828613 3 H s @@ -211223,7 +212103,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.457699 1 O px 12 0.295839 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.171119D+00 - MO Center= 7.6D-09, -3.3D-14, 5.8D-01, r^2= 1.1D+00 + MO Center= 7.6D-09, -3.1D-13, 5.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.809558 1 O s 2 -0.893959 1 O s @@ -211233,13 +212113,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.264544 3 H s Vector 11 Occ=0.000000D+00 E= 1.182874D+00 - MO Center= -2.1D-09, -4.8D-14, 9.8D-02, r^2= 1.1D+00 + MO Center= -2.1D-09, 2.8D-13, 9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036540 1 O py 4 -0.962262 1 O py Vector 12 Occ=0.000000D+00 E= 1.307454D+00 - MO Center= -1.5D-08, 6.9D-14, -4.3D-01, r^2= 1.3D+00 + MO Center= -1.5D-08, 5.0D-14, -4.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.866859 1 O s 2 -1.304028 1 O s @@ -211249,22 +212129,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.370633 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.462391D+00 - MO Center= -9.0D-09, -1.3D-15, 3.0D-01, r^2= 1.1D+00 + MO Center= -9.0D-09, -1.5D-15, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.583833 1 O px 3 -0.922126 1 O px 17 0.419728 2 H s 19 -0.419728 3 H s - 12 0.411187 1 O dxz 18 -0.318199 3 H s - 16 0.318199 2 H s + 12 0.411187 1 O dxz 16 0.318199 2 H s + 18 -0.318199 3 H s Vector 14 Occ=0.000000D+00 E= 2.070589D+00 - MO Center= -9.0D-10, -1.2D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -9.0D-10, -2.3D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.122529D+00 - MO Center= -1.5D-09, -6.7D-15, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.5D-09, 3.5D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.958803 1 O dzz 13 -0.735670 1 O dyy @@ -211277,9 +212157,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.289459035944 0.000000000000 0.000000144479 - 0.000000000000 9.545623757272 0.000000000000 - 0.000000144479 0.000000000000 8.256164721328 + 1.289459035162 0.000000000000 0.000000144483 + 0.000000000000 9.545623756548 0.000000000000 + 0.000000144483 0.000000000000 8.256164721386 Mulliken analysis of the total density -------------------------------------- @@ -211295,15 +212175,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.667258 0.000000 0.206872 2 2 0 0 -1.367880 0.000000 8.192062 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.677779 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.184478 0.000000 1.156824 @@ -211320,19 +212200,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6672582717 A.U. + Dipole moment 0.6672582716 A.U. DMX 0.0000000172 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6672582717 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6672582716 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6672582717 A.U. + Total dipole 0.6672582716 A.U. - Dipole moment 1.6960141747 Debye(s) - DMX 0.0000000437 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.6960141747 DMZEFC 0.0000000000 + Dipole moment 1.6960141744 Debye(s) + DMX 0.0000000438 DMXEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.6960141744 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6960141747 DEBYE(S) + Total dipole 1.6960141744 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -211350,8 +212230,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -211365,7 +212245,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 119.4s + Forming initial guess at 231.7s Loading old vectors from job with title : @@ -211373,7 +212253,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 119.4s + Starting SCF solution at 231.7s @@ -211388,99 +212268,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9071030916 5.99D-02 2.53D-02 111.9 - 2 -75.9073961510 2.66D-03 1.52D-03 111.9 - 3 -75.9073976962 4.05D-06 2.12D-06 112.0 - 4 -75.9073976962 7.61D-08 4.64D-08 112.0 + 1 -75.9071030916 5.99D-02 2.53D-02 227.5 + 2 -75.9073961510 2.66D-03 1.52D-03 227.6 + 3 -75.9073976962 4.05D-06 2.12D-06 227.7 + 4 -75.9073976962 7.61D-08 4.64D-08 227.8 Final RHF results ------------------ - Total SCF energy = -75.907397696195 - One-electron energy = -120.014977610197 - Two-electron energy = 36.649952558877 - Nuclear repulsion energy = 7.457627355124 + Total SCF energy = -75.907397696211 + One-electron energy = -120.014977611084 + Two-electron energy = 36.649952559326 + Nuclear repulsion energy = 7.457627355548 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5624 - 2 -1.2312 - 3 -0.6287 - 4 -0.4710 - 5 -0.4642 - 6 0.1227 - 7 0.2579 - 8 0.8705 - 9 1.0377 - 10 1.1774 - 11 1.1867 - 12 1.2937 - 13 1.4934 - 14 2.0737 - 15 2.1313 + 1 -20.5624 + 2 -1.2312 + 3 -0.6287 + 4 -0.4710 + 5 -0.4642 + 6 0.1227 + 7 0.2579 + 8 0.8705 + 9 1.0377 + 10 1.1774 + 11 1.1867 + 12 1.2937 + 13 1.4934 + 14 2.0737 + 15 2.1313 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.231241D+00 - MO Center= -1.4D-08, -5.3D-15, 2.7D-02, r^2= 5.4D-01 + MO Center= -1.4D-08, 3.6D-15, 2.7D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.505634 1 O s 2 0.485119 1 O s 1 -0.216810 1 O s Vector 3 Occ=2.000000D+00 E=-6.286923D-01 - MO Center= 7.9D-09, 1.3D-14, -7.0D-02, r^2= 1.1D+00 + MO Center= 7.9D-09, 2.0D-15, -7.0D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.456204 1 O px 7 0.328524 1 O px 16 -0.215275 2 H s 18 0.215275 3 H s Vector 4 Occ=2.000000D+00 E=-4.710010D-01 - MO Center= 1.4D-08, 8.7D-14, 9.9D-02, r^2= 7.8D-01 + MO Center= 1.4D-08, -2.0D-13, 9.9D-02, r^2= 7.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.575734 1 O pz 9 0.461992 1 O pz 6 0.219960 1 O s Vector 5 Occ=2.000000D+00 E=-4.642465D-01 - MO Center= -2.9D-09, -6.5D-14, 8.5D-02, r^2= 6.0D-01 + MO Center= -2.9D-09, 2.1D-13, 8.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639159 1 O py 8 0.512462 1 O py Vector 6 Occ=0.000000D+00 E= 1.227110D-01 - MO Center= 1.3D-07, -1.1D-14, -3.1D-01, r^2= 2.8D+00 + MO Center= 1.3D-07, 2.0D-14, -3.1D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.990099 1 O s 19 -0.814321 3 H s - 17 -0.814321 2 H s 9 -0.342180 1 O pz - 5 -0.223674 1 O pz 18 -0.160961 3 H s - 16 -0.160961 2 H s + 6 0.990099 1 O s 17 -0.814321 2 H s + 19 -0.814321 3 H s 9 -0.342180 1 O pz + 5 -0.223674 1 O pz 16 -0.160961 2 H s + 18 -0.160961 3 H s Vector 7 Occ=0.000000D+00 E= 2.579162D-01 - MO Center= -1.5D-07, -5.0D-17, -3.6D-01, r^2= 3.1D+00 + MO Center= -1.5D-07, -3.9D-16, -3.6D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.052530 2 H s 19 -1.052530 3 H s 7 0.825362 1 O px 3 0.374887 1 O px Vector 8 Occ=0.000000D+00 E= 8.704512D-01 - MO Center= 1.5D-07, 1.8D-14, -3.6D-01, r^2= 2.1D+00 + MO Center= 1.5D-07, -5.8D-14, -3.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.821937 3 H s 16 0.821937 2 H s - 19 -0.751407 3 H s 17 -0.751407 2 H s + 16 0.821937 2 H s 18 0.821937 3 H s + 17 -0.751407 2 H s 19 -0.751407 3 H s 6 0.345277 1 O s 10 0.194028 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.037737D+00 - MO Center= -8.1D-08, -3.5D-16, -2.2D-01, r^2= 2.1D+00 + MO Center= -8.1D-08, 3.5D-16, -2.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.823061 2 H s 18 -0.823061 3 H s @@ -211489,7 +212369,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.192943 1 O px Vector 10 Occ=0.000000D+00 E= 1.177402D+00 - MO Center= 6.5D-09, 6.8D-14, 5.7D-01, r^2= 1.1D+00 + MO Center= 6.5D-09, -5.8D-13, 5.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.765431 1 O s 2 -0.870886 1 O s @@ -211499,38 +212379,38 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.264726 3 H s Vector 11 Occ=0.000000D+00 E= 1.186711D+00 - MO Center= -2.1D-09, -1.5D-13, 9.4D-02, r^2= 1.1D+00 + MO Center= -2.1D-09, 5.1D-13, 9.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035908 1 O py 4 -0.963074 1 O py Vector 12 Occ=0.000000D+00 E= 1.293729D+00 - MO Center= -1.7D-08, 6.7D-14, -4.2D-01, r^2= 1.3D+00 + MO Center= -1.7D-08, 9.2D-14, -4.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.860356 1 O s 2 -1.313641 1 O s 9 -0.797345 1 O pz 5 0.589677 1 O pz 17 -0.587298 2 H s 19 -0.587298 3 H s - 10 -0.540433 1 O dxx 15 -0.385550 1 O dzz - 13 -0.384709 1 O dyy + 10 -0.540433 1 O dxx 13 -0.384709 1 O dyy + 15 -0.385550 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.493375D+00 - MO Center= -5.2D-09, -1.2D-15, 3.0D-01, r^2= 1.1D+00 + MO Center= -5.2D-09, -2.3D-15, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.594234 1 O px 3 -0.906614 1 O px 12 0.446539 1 O dxz 17 0.390290 2 H s - 19 -0.390290 3 H s 18 -0.364802 3 H s - 16 0.364802 2 H s + 19 -0.390290 3 H s 16 0.364802 2 H s + 18 -0.364802 3 H s Vector 14 Occ=0.000000D+00 E= 2.073675D+00 - MO Center= -1.0D-09, -1.2D-14, 9.6D-02, r^2= 6.1D-01 + MO Center= -1.0D-09, -2.0D-15, 9.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.131292D+00 - MO Center= -1.6D-09, -5.8D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.6D-09, -8.3D-17, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.941233 1 O dzz 13 -0.768493 1 O dyy @@ -211543,9 +212423,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.049859582117 0.000000000000 0.000000146078 - 0.000000000000 9.773887949671 0.000000000000 - 0.000000146078 0.000000000000 8.724028367554 + 1.049859581426 0.000000000000 0.000000146082 + 0.000000000000 9.773887948610 0.000000000000 + 0.000000146082 0.000000000000 8.724028367184 Mulliken analysis of the total density -------------------------------------- @@ -211561,15 +212441,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.615175 0.000000 0.279896 2 2 0 0 -1.086682 0.000000 8.656293 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.696929 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.299169 0.000000 0.946220 @@ -211586,19 +212466,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6151745727 A.U. + Dipole moment 0.6151745725 A.U. DMX 0.0000000204 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6151745727 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6151745725 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6151745727 A.U. + Total dipole 0.6151745725 A.U. - Dipole moment 1.5636296160 Debye(s) + Dipole moment 1.5636296157 Debye(s) DMX 0.0000000518 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.5636296160 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.5636296157 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5636296160 DEBYE(S) + Total dipole 1.5636296157 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -211616,8 +212496,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -211631,7 +212511,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 119.6s + Forming initial guess at 232.0s Loading old vectors from job with title : @@ -211639,7 +212519,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 119.6s + Starting SCF solution at 232.0s @@ -211654,99 +212534,99 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8923602386 6.22D-02 2.82D-02 112.1 - 2 -75.8926935769 3.03D-03 1.72D-03 112.1 - 3 -75.8926956988 5.97D-06 3.26D-06 112.1 - 4 -75.8926956988 4.10D-08 2.30D-08 112.2 + 1 -75.8923602386 6.22D-02 2.82D-02 227.8 + 2 -75.8926935769 3.03D-03 1.72D-03 227.9 + 3 -75.8926956988 5.97D-06 3.26D-06 228.0 + 4 -75.8926956988 4.10D-08 2.30D-08 228.0 Final RHF results ------------------ - Total SCF energy = -75.892695698762 - One-electron energy = -119.874353905214 - Two-electron energy = 36.615794242407 - Nuclear repulsion energy = 7.365863964045 + Total SCF energy = -75.892695698788 + One-electron energy = -119.874353906321 + Two-electron energy = 36.615794242950 + Nuclear repulsion energy = 7.365863964583 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5568 - 2 -1.2224 - 3 -0.6224 - 4 -0.4612 - 5 -0.4586 - 6 0.1110 - 7 0.2572 - 8 0.8593 - 9 1.0375 - 10 1.1836 - 11 1.1909 - 12 1.2814 - 13 1.5268 - 14 2.0778 - 15 2.1396 + 1 -20.5568 + 2 -1.2224 + 3 -0.6224 + 4 -0.4612 + 5 -0.4586 + 6 0.1110 + 7 0.2572 + 8 0.8593 + 9 1.0375 + 10 1.1836 + 11 1.1909 + 12 1.2814 + 13 1.5268 + 14 2.0778 + 15 2.1396 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.222450D+00 - MO Center= -1.4D-08, 3.1D-15, 3.1D-02, r^2= 5.5D-01 + MO Center= -1.4D-08, -1.7D-14, 3.1D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.508226 1 O s 2 0.484694 1 O s 1 -0.217041 1 O s Vector 3 Occ=2.000000D+00 E=-6.223620D-01 - MO Center= 8.6D-09, 1.3D-14, -5.9D-02, r^2= 1.1D+00 + MO Center= 8.6D-09, 2.0D-15, -5.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.451284 1 O px 7 0.329541 1 O px 16 -0.214676 2 H s 18 0.214676 3 H s Vector 4 Occ=2.000000D+00 E=-4.611787D-01 - MO Center= 1.3D-08, 3.8D-13, 9.8D-02, r^2= 7.7D-01 + MO Center= 1.3D-08, -8.6D-13, 9.8D-02, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.581975 1 O pz 9 0.471144 1 O pz 6 0.205443 1 O s Vector 5 Occ=2.000000D+00 E=-4.586369D-01 - MO Center= -2.9D-09, -3.9D-13, 8.1D-02, r^2= 6.0D-01 + MO Center= -2.9D-09, 9.5D-13, 8.1D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.637896 1 O py 8 0.513850 1 O py Vector 6 Occ=0.000000D+00 E= 1.110156D-01 - MO Center= 1.3D-07, -1.4D-14, -2.7D-01, r^2= 2.8D+00 + MO Center= 1.3D-07, 2.8D-14, -2.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.965869 1 O s 19 -0.795175 3 H s - 17 -0.795175 2 H s 9 -0.311292 1 O pz - 5 -0.211295 1 O pz 18 -0.172137 3 H s - 16 -0.172137 2 H s + 6 0.965869 1 O s 17 -0.795175 2 H s + 19 -0.795175 3 H s 9 -0.311292 1 O pz + 5 -0.211295 1 O pz 16 -0.172137 2 H s + 18 -0.172137 3 H s Vector 7 Occ=0.000000D+00 E= 2.571691D-01 - MO Center= -1.4D-07, 6.1D-16, -3.1D-01, r^2= 3.1D+00 + MO Center= -1.4D-07, -1.9D-15, -3.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.042967 2 H s 19 -1.042967 3 H s 7 0.831360 1 O px 3 0.376009 1 O px Vector 8 Occ=0.000000D+00 E= 8.592797D-01 - MO Center= 1.5D-07, 4.8D-14, -3.2D-01, r^2= 2.3D+00 + MO Center= 1.5D-07, -1.3D-13, -3.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.818837 3 H s 16 0.818837 2 H s - 19 -0.766429 3 H s 17 -0.766429 2 H s + 16 0.818837 2 H s 18 0.818837 3 H s + 17 -0.766429 2 H s 19 -0.766429 3 H s 6 0.336672 1 O s 10 0.201605 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.037495D+00 - MO Center= -7.4D-08, -2.3D-16, -2.0D-01, r^2= 2.1D+00 + MO Center= -7.4D-08, 1.2D-16, -2.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.817938 2 H s 18 -0.817938 3 H s @@ -211755,7 +212635,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.235450 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.183620D+00 - MO Center= 5.2D-09, 7.7D-13, 5.6D-01, r^2= 1.1D+00 + MO Center= 5.2D-09, -2.3D-12, 5.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.724394 1 O s 2 -0.849636 1 O s @@ -211765,13 +212645,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.264409 3 H s Vector 11 Occ=0.000000D+00 E= 1.190932D+00 - MO Center= -2.2D-09, -7.8D-13, 8.9D-02, r^2= 1.1D+00 + MO Center= -2.2D-09, 2.0D-12, 8.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.035251 1 O py 4 -0.963911 1 O py Vector 12 Occ=0.000000D+00 E= 1.281406D+00 - MO Center= -1.8D-08, -1.1D-14, -4.2D-01, r^2= 1.4D+00 + MO Center= -1.8D-08, 3.2D-13, -4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.845712 1 O s 2 -1.319670 1 O s @@ -211781,22 +212661,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.393913 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.526830D+00 - MO Center= -1.5D-09, 6.0D-16, 3.0D-01, r^2= 1.1D+00 + MO Center= -1.5D-09, -6.2D-15, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.601891 1 O px 3 -0.895115 1 O px - 12 0.470639 1 O dxz 18 -0.408242 3 H s - 16 0.408242 2 H s 17 0.362112 2 H s + 12 0.470639 1 O dxz 16 0.408242 2 H s + 18 -0.408242 3 H s 17 0.362112 2 H s 19 -0.362112 3 H s Vector 14 Occ=0.000000D+00 E= 2.077846D+00 - MO Center= -1.1D-09, -1.3D-14, 9.1D-02, r^2= 6.1D-01 + MO Center= -1.1D-09, -3.3D-16, 9.1D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.139567D+00 - MO Center= -1.7D-09, 2.4D-15, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.7D-09, -1.7D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.925109 1 O dzz 13 -0.794198 1 O dyy @@ -211808,9 +212688,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.834865263735 0.000000000000 0.000000147540 - 0.000000000000 10.039651003303 0.000000000000 - 0.000000147540 0.000000000000 9.204785739567 + 0.834865263133 0.000000000000 0.000000147544 + 0.000000000000 10.039651001878 0.000000000000 + 0.000000147544 0.000000000000 9.204785738745 Mulliken analysis of the total density -------------------------------------- @@ -211826,15 +212706,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.560057 0.000000 0.352920 2 2 0 0 -0.793539 0.000000 9.133318 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.718967 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.406884 0.000000 0.758675 @@ -211851,19 +212731,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5600573396 A.U. + Dipole moment 0.5600573395 A.U. DMX 0.0000000238 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5600573396 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.5600573395 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5600573396 A.U. + Total dipole 0.5600573395 A.U. - Dipole moment 1.4235345246 Debye(s) + Dipole moment 1.4235345243 Debye(s) DMX 0.0000000605 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4235345246 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.4235345243 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4235345246 DEBYE(S) + Total dipole 1.4235345243 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -211881,8 +212761,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -211896,7 +212776,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 119.7s + Forming initial guess at 232.3s Loading old vectors from job with title : @@ -211904,7 +212784,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 119.7s + Starting SCF solution at 232.3s @@ -211919,57 +212799,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8174282374 7.44D-01 3.68D-01 112.2 - 2 -75.8684790939 3.47D-01 1.79D-01 112.2 - 3 -75.8776443455 1.69D-01 7.78D-02 112.2 - 4 -75.8802921082 9.17D-03 5.00D-03 112.3 - 5 -75.8803018643 7.25D-05 3.69D-05 112.3 - 6 -75.8803018648 2.64D-08 1.03D-08 112.3 + 1 -75.8174282373 7.44D-01 3.68D-01 228.1 + 2 -75.8684790939 3.47D-01 1.79D-01 228.1 + 3 -75.8776443454 1.69D-01 7.78D-02 228.1 + 4 -75.8802921082 9.17D-03 5.00D-03 228.2 + 5 -75.8803018642 7.25D-05 3.69D-05 228.3 + 6 -75.8803018648 2.64D-08 1.03D-08 228.4 Final RHF results ------------------ - Total SCF energy = -75.880301864796 - One-electron energy = -118.937962767551 - Two-electron energy = 35.963046857251 - Nuclear repulsion energy = 7.094614045503 + Total SCF energy = -75.880301864767 + One-electron energy = -118.937962766435 + Two-electron energy = 35.963046856767 + Nuclear repulsion energy = 7.094614044900 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6297 - 2 -1.2599 - 3 -0.5757 - 4 -0.5359 - 5 -0.5047 - 6 0.1282 - 7 0.1811 - 8 0.9062 - 9 0.9356 - 10 1.0839 - 11 1.1547 - 12 1.2910 - 13 1.5114 - 14 2.0738 - 15 2.0760 + 1 -20.6297 + 2 -1.2599 + 3 -0.5757 + 4 -0.5359 + 5 -0.5047 + 6 0.1282 + 7 0.1811 + 8 0.9062 + 9 0.9356 + 10 1.0839 + 11 1.1547 + 12 1.2910 + 13 1.5114 + 14 2.0738 + 15 2.0760 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.259909D+00 - MO Center= -5.4D-09, -1.2D-15, 2.8D-02, r^2= 5.3D-01 + MO Center= -5.4D-09, -2.7D-15, 2.8D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.514970 1 O s 2 0.494052 1 O s 1 -0.218514 1 O s Vector 3 Occ=2.000000D+00 E=-5.757129D-01 - MO Center= -2.9D-08, 3.2D-14, -1.4D-01, r^2= 1.1D+00 + MO Center= -2.9D-08, -9.5D-14, -1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.446816 1 O pz 9 0.330497 1 O pz @@ -211978,29 +212858,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.179666 3 H s 2 0.177497 1 O s Vector 4 Occ=2.000000D+00 E=-5.359176D-01 - MO Center= 4.5D-08, 1.4D-14, -1.2D-01, r^2= 9.6D-01 + MO Center= 4.5D-08, 2.4D-15, -1.2D-01, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.522588 1 O px 7 0.378492 1 O px - 19 0.211901 3 H s 17 -0.211901 2 H s - 18 0.171901 3 H s 16 -0.171901 2 H s + 17 -0.211901 2 H s 19 0.211901 3 H s + 16 -0.171901 2 H s 18 0.171901 3 H s Vector 5 Occ=2.000000D+00 E=-5.046921D-01 - MO Center= -1.9D-09, -3.3D-14, 1.5D-01, r^2= 5.8D-01 + MO Center= -1.9D-09, 1.4D-13, 1.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.657496 1 O py 8 0.492374 1 O py Vector 6 Occ=0.000000D+00 E= 1.281760D-01 - MO Center= 1.2D-07, -2.2D-14, -7.5D-01, r^2= 2.0D+00 + MO Center= 1.2D-07, 4.8D-14, -7.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.735056 1 O s 19 -0.710858 3 H s - 17 -0.710858 2 H s 9 -0.620282 1 O pz + 6 0.735056 1 O s 17 -0.710858 2 H s + 19 -0.710858 3 H s 9 -0.620282 1 O pz 5 -0.386058 1 O pz Vector 7 Occ=0.000000D+00 E= 1.810798D-01 - MO Center= -1.2D-07, 3.2D-16, -7.5D-01, r^2= 2.1D+00 + MO Center= -1.2D-07, -9.0D-16, -7.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.999095 2 H s 19 -0.999095 3 H s @@ -212008,15 +212888,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.171152 2 H s 18 -0.171152 3 H s Vector 8 Occ=0.000000D+00 E= 9.062345D-01 - MO Center= 2.1D-07, -2.3D-16, -8.3D-01, r^2= 2.0D+00 + MO Center= 2.2D-07, 2.8D-16, -8.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.120195 3 H s 17 -1.120195 2 H s - 18 -0.851219 3 H s 16 0.851218 2 H s + 17 -1.120195 2 H s 19 1.120195 3 H s + 16 0.851218 2 H s 18 -0.851219 3 H s 12 0.304102 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.356145D-01 - MO Center= -1.8D-07, 2.2D-14, -8.6D-01, r^2= 1.6D+00 + MO Center= -1.8D-07, -5.9D-14, -8.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.038665 1 O s 17 -0.764122 2 H s @@ -212026,7 +212906,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.224499 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.083902D+00 - MO Center= 2.0D-09, 8.4D-14, 6.0D-01, r^2= 1.2D+00 + MO Center= 2.0D-09, -4.7D-13, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.275702 1 O s 2 -1.182060 1 O s @@ -212036,37 +212916,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.185768 3 H s Vector 11 Occ=0.000000D+00 E= 1.154675D+00 - MO Center= -1.6D-09, -1.0D-13, 1.6D-01, r^2= 1.1D+00 + MO Center= -1.6D-09, 4.4D-13, 1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.045290 1 O py 4 -0.950651 1 O py Vector 12 Occ=0.000000D+00 E= 1.290958D+00 - MO Center= -8.9D-09, -7.0D-16, 2.2D-01, r^2= 1.2D+00 + MO Center= -8.9D-09, -1.4D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.269046 1 O px 3 -0.978693 1 O px 17 0.469157 2 H s 19 -0.469157 3 H s Vector 13 Occ=0.000000D+00 E= 1.511386D+00 - MO Center= 6.5D-09, 2.7D-14, -5.9D-02, r^2= 1.2D+00 + MO Center= 6.5D-09, -1.6D-14, -5.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.803132 1 O s 9 -1.267472 1 O pz 2 -0.816535 1 O s 5 0.732859 1 O pz - 15 -0.544361 1 O dzz 18 -0.485863 3 H s - 16 -0.485863 2 H s 10 -0.264766 1 O dxx + 15 -0.544361 1 O dzz 16 -0.485863 2 H s + 18 -0.485863 3 H s 10 -0.264766 1 O dxx 17 -0.207493 2 H s 19 -0.207493 3 H s Vector 14 Occ=0.000000D+00 E= 2.073846D+00 - MO Center= -1.1D-09, -8.1D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.1D-09, 1.7D-14, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.010984 1 O dxx 15 -0.531259 1 O dzz 13 -0.442456 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.075960D+00 - MO Center= -8.6D-10, 1.2D-14, 1.9D-01, r^2= 6.1D-01 + MO Center= -8.6D-10, -1.4D-14, 1.9D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731266 1 O dyz @@ -212074,13 +212954,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 6.923474508881 0.000000000000 0.000000142097 - 0.000000000000 10.548135086883 0.000000000000 - 0.000000142097 0.000000000000 3.624660578003 + 6.923474508937 0.000000000000 0.000000142106 + 0.000000000000 10.548135088631 0.000000000000 + 0.000000142106 0.000000000000 3.624660579694 Mulliken analysis of the total density -------------------------------------- @@ -212096,15 +212976,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.115333 0.000000 -0.777850 2 2 0 0 -4.380609 0.000000 3.596518 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.798458 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.278975 0.000000 6.248848 @@ -212119,21 +212999,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1153333781 A.U. DMX -0.0000000027 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1153333781 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1153333781 A.U. - Dipole moment 2.8349161023 Debye(s) + Dipole moment 2.8349161022 Debye(s) DMX -0.0000000070 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8349161023 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.8349161022 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8349161023 DEBYE(S) + Total dipole 2.8349161022 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -212151,8 +213031,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -212166,7 +213046,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 119.9s + Forming initial guess at 232.6s Loading old vectors from job with title : @@ -212174,7 +213054,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 119.9s + Starting SCF solution at 232.6s @@ -212189,55 +213069,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8934874029 7.39D-02 4.11D-02 112.4 - 2 -75.8943086030 3.04D-03 1.36D-03 112.4 - 3 -75.8943098207 7.83D-06 4.01D-06 112.5 - 4 -75.8943098207 6.04D-08 3.28D-08 112.5 + 1 -75.8934874029 7.39D-02 4.11D-02 228.4 + 2 -75.8943086029 3.04D-03 1.36D-03 228.5 + 3 -75.8943098207 7.83D-06 4.01D-06 228.6 + 4 -75.8943098207 6.04D-08 3.28D-08 228.7 Final RHF results ------------------ - Total SCF energy = -75.894309820716 - One-electron energy = -119.130115437391 - Two-electron energy = 36.056633019517 - Nuclear repulsion energy = 7.179172597157 + Total SCF energy = -75.894309820687 + One-electron energy = -119.130115436363 + Two-electron energy = 36.056633019070 + Nuclear repulsion energy = 7.179172596605 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6262 - 2 -1.2615 - 3 -0.5721 - 4 -0.5453 - 5 -0.5033 - 6 0.1350 - 7 0.1895 - 8 0.9031 - 9 0.9520 - 10 1.0905 - 11 1.1559 - 12 1.2982 - 13 1.5189 - 14 2.0650 - 15 2.0775 + 1 -20.6262 + 2 -1.2615 + 3 -0.5721 + 4 -0.5453 + 5 -0.5033 + 6 0.1350 + 7 0.1895 + 8 0.9031 + 9 0.9520 + 10 1.0905 + 11 1.1559 + 12 1.2982 + 13 1.5189 + 14 2.0650 + 15 2.0775 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.261529D+00 - MO Center= -6.2D-09, -7.4D-16, 2.3D-02, r^2= 5.3D-01 + MO Center= -6.2D-09, -3.3D-15, 2.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.514035 1 O s 2 0.492547 1 O s 1 -0.218164 1 O s Vector 3 Occ=2.000000D+00 E=-5.720886D-01 - MO Center= -5.2D-08, 3.5D-14, -9.2D-02, r^2= 1.0D+00 + MO Center= -5.2D-08, -1.0D-13, -9.2D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.463235 1 O pz 9 0.343038 1 O pz @@ -212246,29 +213126,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.171260 2 H s 19 -0.171260 3 H s Vector 4 Occ=2.000000D+00 E=-5.453102D-01 - MO Center= 6.9D-08, 1.4D-14, -1.4D-01, r^2= 9.7D-01 + MO Center= 6.9D-08, 2.3D-15, -1.4D-01, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.512201 1 O px 7 0.369246 1 O px - 19 0.207525 3 H s 17 -0.207525 2 H s - 18 0.180518 3 H s 16 -0.180518 2 H s + 17 -0.207525 2 H s 19 0.207525 3 H s + 16 -0.180518 2 H s 18 0.180518 3 H s Vector 5 Occ=2.000000D+00 E=-5.032726D-01 - MO Center= -2.0D-09, -3.6D-14, 1.5D-01, r^2= 5.8D-01 + MO Center= -2.0D-09, 1.5D-13, 1.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.656253 1 O py 8 0.493725 1 O py Vector 6 Occ=0.000000D+00 E= 1.350026D-01 - MO Center= 1.3D-07, -2.4D-14, -7.6D-01, r^2= 2.1D+00 + MO Center= 1.3D-07, 5.2D-14, -7.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.779161 1 O s 19 -0.739645 3 H s - 17 -0.739644 2 H s 9 -0.609230 1 O pz + 6 0.779161 1 O s 17 -0.739644 2 H s + 19 -0.739645 3 H s 9 -0.609230 1 O pz 5 -0.370789 1 O pz Vector 7 Occ=0.000000D+00 E= 1.895166D-01 - MO Center= -1.3D-07, 3.5D-16, -7.1D-01, r^2= 2.2D+00 + MO Center= -1.3D-07, -1.0D-15, -7.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.991439 2 H s 19 -0.991439 3 H s @@ -212276,15 +213156,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.161932 2 H s 18 -0.161932 3 H s Vector 8 Occ=0.000000D+00 E= 9.030732D-01 - MO Center= 1.6D-07, -2.6D-16, -7.7D-01, r^2= 2.0D+00 + MO Center= 1.6D-07, 2.8D-16, -7.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.082554 3 H s 17 -1.082554 2 H s - 18 -0.845326 3 H s 16 0.845326 2 H s + 17 -1.082554 2 H s 19 1.082554 3 H s + 16 0.845326 2 H s 18 -0.845326 3 H s 12 0.311217 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.520175D-01 - MO Center= -1.3D-07, 2.3D-14, -8.3D-01, r^2= 1.6D+00 + MO Center= -1.3D-07, -6.2D-14, -8.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.073902 1 O s 17 -0.765137 2 H s @@ -212294,7 +213174,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.234513 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.090472D+00 - MO Center= 2.0D-09, 1.0D-13, 6.1D-01, r^2= 1.2D+00 + MO Center= 2.0D-09, -5.2D-13, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.244730 1 O s 2 -1.160396 1 O s @@ -212304,37 +213184,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.189465 3 H s Vector 11 Occ=0.000000D+00 E= 1.155866D+00 - MO Center= -1.7D-09, -1.2D-13, 1.6D-01, r^2= 1.1D+00 + MO Center= -1.7D-09, 4.9D-13, 1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.044646 1 O py 4 -0.951511 1 O py Vector 12 Occ=0.000000D+00 E= 1.298170D+00 - MO Center= -1.0D-08, -5.2D-16, 2.2D-01, r^2= 1.2D+00 + MO Center= -1.0D-08, -1.6D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.286964 1 O px 3 -0.981535 1 O px 17 0.475590 2 H s 19 -0.475590 3 H s Vector 13 Occ=0.000000D+00 E= 1.518874D+00 - MO Center= 6.8D-09, 2.7D-14, -9.7D-02, r^2= 1.2D+00 + MO Center= 6.8D-09, -1.4D-14, -9.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.919181 1 O s 9 -1.271460 1 O pz 2 -0.859868 1 O s 5 0.713788 1 O pz - 15 -0.536797 1 O dzz 18 -0.497241 3 H s - 16 -0.497241 2 H s 10 -0.314782 1 O dxx + 15 -0.536797 1 O dzz 16 -0.497241 2 H s + 18 -0.497241 3 H s 10 -0.314782 1 O dxx 17 -0.234581 2 H s 19 -0.234581 3 H s Vector 14 Occ=0.000000D+00 E= 2.065005D+00 - MO Center= -1.2D-09, -5.5D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.2D-09, 6.9D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.000259 1 O dxx 15 -0.615007 1 O dzz 13 -0.348863 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.077481D+00 - MO Center= -5.4D-10, 9.9D-15, 1.8D-01, r^2= 6.1D-01 + MO Center= -5.4D-10, -2.9D-15, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731246 1 O dyz @@ -212342,13 +213222,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 6.352076763014 0.000000000000 0.000000145235 - 0.000000000000 10.288914083262 0.000000000000 - 0.000000145235 0.000000000000 3.936837320248 + 6.352076763105 0.000000000000 0.000000145243 + 0.000000000000 10.288914084827 0.000000000000 + 0.000000145243 0.000000000000 3.936837321722 Mulliken analysis of the total density -------------------------------------- @@ -212366,13 +213246,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.100852 0.000000 -0.704826 2 2 0 0 -4.179843 0.000000 3.906271 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.776839 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.429384 0.000000 5.727294 @@ -212387,21 +213267,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.1008515166 A.U. DMX -0.0000000026 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.1008515166 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.1008515166 A.U. - Dipole moment 2.7981066038 Debye(s) + Dipole moment 2.7981066037 Debye(s) DMX -0.0000000067 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7981066038 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.7981066037 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7981066038 DEBYE(S) + Total dipole 2.7981066037 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -212419,8 +213299,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -212434,7 +213314,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 120.1s + Forming initial guess at 232.9s Loading old vectors from job with title : @@ -212442,7 +213322,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 120.1s + Starting SCF solution at 232.9s @@ -212457,54 +213337,54 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9064826083 6.85D-02 3.76D-02 112.5 - 2 -75.9071273357 2.36D-03 9.86D-04 112.6 - 3 -75.9071280396 9.03D-07 4.12D-07 112.6 + 1 -75.9064826083 6.85D-02 3.76D-02 228.7 + 2 -75.9071273356 2.36D-03 9.86D-04 228.8 + 3 -75.9071280396 9.03D-07 4.12D-07 228.9 Final RHF results ------------------ - Total SCF energy = -75.907128039589 - One-electron energy = -119.307216176423 - Two-electron energy = 36.143647267053 - Nuclear repulsion energy = 7.256440869781 + Total SCF energy = -75.907128039560 + One-electron energy = -119.307216175506 + Two-electron energy = 36.143647266653 + Nuclear repulsion energy = 7.256440869293 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.6224 - 2 -1.2627 - 3 -0.5678 - 4 -0.5554 - 5 -0.5017 - 6 0.1412 - 7 0.1980 - 8 0.9033 - 9 0.9648 - 10 1.0970 - 11 1.1572 - 12 1.3055 - 13 1.5206 - 14 2.0566 - 15 2.0794 + 1 -20.6224 + 2 -1.2627 + 3 -0.5678 + 4 -0.5554 + 5 -0.5017 + 6 0.1412 + 7 0.1980 + 8 0.9033 + 9 0.9648 + 10 1.0970 + 11 1.1572 + 12 1.3055 + 13 1.5206 + 14 2.0566 + 15 2.0794 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.262668D+00 - MO Center= -7.0D-09, -2.6D-16, 1.9D-02, r^2= 5.3D-01 + MO Center= -7.0D-09, -3.9D-15, 1.9D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.512926 1 O s 2 0.491350 1 O s 1 -0.217864 1 O s Vector 3 Occ=2.000000D+00 E=-5.677826D-01 - MO Center= -1.3D-07, 3.7D-14, -5.5D-02, r^2= 1.0D+00 + MO Center= -1.3D-07, -1.1D-13, -5.5D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.477361 1 O pz 9 0.354077 1 O pz @@ -212513,29 +213393,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.164046 2 H s 19 -0.164046 3 H s Vector 4 Occ=2.000000D+00 E=-5.553866D-01 - MO Center= 1.5D-07, 1.4D-14, -1.5D-01, r^2= 9.8D-01 + MO Center= 1.5D-07, 2.3D-15, -1.5D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.503578 1 O px 7 0.361151 1 O px - 19 0.201633 3 H s 17 -0.201633 2 H s - 18 0.187650 3 H s 16 -0.187650 2 H s + 17 -0.201633 2 H s 19 0.201633 3 H s + 16 -0.187650 2 H s 18 0.187650 3 H s Vector 5 Occ=2.000000D+00 E=-5.017084D-01 - MO Center= -2.1D-09, -3.9D-14, 1.4D-01, r^2= 5.8D-01 + MO Center= -2.1D-09, 1.6D-13, 1.4D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.655004 1 O py 8 0.495085 1 O py Vector 6 Occ=0.000000D+00 E= 1.411792D-01 - MO Center= 1.3D-07, -2.5D-14, -7.6D-01, r^2= 2.1D+00 + MO Center= 1.3D-07, 5.6D-14, -7.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.820144 1 O s 19 -0.765494 3 H s - 17 -0.765494 2 H s 9 -0.597715 1 O pz + 6 0.820144 1 O s 17 -0.765494 2 H s + 19 -0.765494 3 H s 9 -0.597715 1 O pz 5 -0.356621 1 O pz Vector 7 Occ=0.000000D+00 E= 1.980034D-01 - MO Center= -1.4D-07, 4.1D-16, -6.8D-01, r^2= 2.2D+00 + MO Center= -1.4D-07, -1.2D-15, -6.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.988422 2 H s 19 -0.988422 3 H s @@ -212543,15 +213423,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.152457 2 H s 18 -0.152457 3 H s Vector 8 Occ=0.000000D+00 E= 9.033033D-01 - MO Center= 1.6D-07, -2.6D-16, -7.1D-01, r^2= 2.0D+00 + MO Center= 1.6D-07, 2.9D-16, -7.1D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.044983 3 H s 17 -1.044982 2 H s - 18 -0.841037 3 H s 16 0.841037 2 H s + 17 -1.044982 2 H s 19 1.044983 3 H s + 16 0.841037 2 H s 18 -0.841037 3 H s 12 0.317775 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.648417D-01 - MO Center= -1.1D-07, 2.5D-14, -7.9D-01, r^2= 1.6D+00 + MO Center= -1.1D-07, -6.7D-14, -7.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.092749 1 O s 17 -0.766628 2 H s @@ -212561,7 +213441,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.241235 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.096970D+00 - MO Center= 2.2D-09, 1.3D-13, 6.1D-01, r^2= 1.2D+00 + MO Center= 2.2D-09, -5.7D-13, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.214913 1 O s 2 -1.139557 1 O s @@ -212571,37 +213451,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.194698 3 H s Vector 11 Occ=0.000000D+00 E= 1.157189D+00 - MO Center= -1.8D-09, -1.4D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -1.8D-09, 5.4D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.044004 1 O py 4 -0.952372 1 O py Vector 12 Occ=0.000000D+00 E= 1.305469D+00 - MO Center= -1.1D-08, -4.6D-16, 2.2D-01, r^2= 1.2D+00 + MO Center= -1.1D-08, -1.7D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.306244 1 O px 3 -0.983952 1 O px 17 0.481495 2 H s 19 -0.481495 3 H s Vector 13 Occ=0.000000D+00 E= 1.520622D+00 - MO Center= 6.8D-09, 2.7D-14, -1.4D-01, r^2= 1.2D+00 + MO Center= 6.8D-09, -1.1D-14, -1.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.036502 1 O s 9 -1.271493 1 O pz 2 -0.904464 1 O s 5 0.698754 1 O pz - 15 -0.516796 1 O dzz 18 -0.502570 3 H s - 16 -0.502570 2 H s 10 -0.370718 1 O dxx + 15 -0.516796 1 O dzz 16 -0.502570 2 H s + 18 -0.502570 3 H s 10 -0.370718 1 O dxx 17 -0.264107 2 H s 19 -0.264106 3 H s Vector 14 Occ=0.000000D+00 E= 2.056606D+00 - MO Center= -1.2D-09, -4.5D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.2D-09, 6.2D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.974254 1 O dxx 15 -0.701893 1 O dzz 13 -0.242433 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.079445D+00 - MO Center= 1.1D-10, 9.8D-15, 1.8D-01, r^2= 6.1D-01 + MO Center= 1.1D-10, -3.0D-15, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731238 1 O dyz @@ -212609,13 +213489,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.805284152593 0.000000000000 0.000000148236 - 0.000000000000 10.067191940874 0.000000000000 - 0.000000148236 0.000000000000 4.261907788281 + 5.805284152715 0.000000000000 0.000000148244 + 0.000000000000 10.067191942229 0.000000000000 + 0.000000148244 0.000000000000 4.261907789514 Mulliken analysis of the total density -------------------------------------- @@ -212633,13 +213513,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -1.080501 0.000000 -0.631802 2 2 0 0 -3.968613 0.000000 4.228817 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.755861 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.585258 0.000000 5.228799 @@ -212654,21 +213534,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0805013716 A.U. DMX -0.0000000022 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -1.0805013716 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0805013716 A.U. - Dipole moment 2.7463813036 Debye(s) + Dipole moment 2.7463813035 Debye(s) DMX -0.0000000056 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7463813036 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.7463813035 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7463813036 DEBYE(S) + Total dipole 2.7463813035 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -212686,8 +213566,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -212701,7 +213581,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 120.2s + Forming initial guess at 233.1s Loading old vectors from job with title : @@ -212709,7 +213589,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 120.2s + Starting SCF solution at 233.1s @@ -212724,55 +213604,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9177967289 6.35D-02 3.38D-02 112.6 - 2 -75.9183056497 1.91D-03 8.01D-04 112.7 - 3 -75.9183061261 3.65D-06 1.90D-06 112.7 - 4 -75.9183061261 8.91D-08 3.80D-08 112.8 + 1 -75.9177967289 6.35D-02 3.38D-02 229.0 + 2 -75.9183056497 1.91D-03 8.01D-04 229.0 + 3 -75.9183061261 3.65D-06 1.90D-06 229.1 + 4 -75.9183061261 8.91D-08 3.80D-08 229.2 Final RHF results ------------------ - Total SCF energy = -75.918306126063 - One-electron energy = -119.466480744751 - Two-electron energy = 36.223164620979 - Nuclear repulsion energy = 7.325009997710 + Total SCF energy = -75.918306126053 + One-electron energy = -119.466480744226 + Two-electron energy = 36.223164620766 + Nuclear repulsion energy = 7.325009997407 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6184 - 2 -1.2633 - 3 -0.5657 - 4 -0.5627 - 5 -0.5000 - 6 0.1464 - 7 0.2062 - 8 0.9067 - 9 0.9737 - 10 1.1034 - 11 1.1586 - 12 1.3130 - 13 1.5152 - 14 2.0501 - 15 2.0819 + 1 -20.6184 + 2 -1.2633 + 3 -0.5657 + 4 -0.5627 + 5 -0.5000 + 6 0.1464 + 7 0.2062 + 8 0.9067 + 9 0.9737 + 10 1.1034 + 11 1.1586 + 12 1.3130 + 13 1.5152 + 14 2.0501 + 15 2.0819 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.263280D+00 - MO Center= -7.9D-09, 2.2D-16, 1.6D-02, r^2= 5.3D-01 + MO Center= -7.9D-09, 8.6D-15, 1.6D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.511685 1 O s 2 0.490432 1 O s 1 -0.217613 1 O s Vector 3 Occ=2.000000D+00 E=-5.657358D-01 - MO Center= -5.7D-07, 1.3D-14, -1.5D-01, r^2= 9.8D-01 + MO Center= -5.7D-07, 2.3D-15, -1.5D-01, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.496441 1 O px 7 0.354155 1 O px @@ -212780,55 +213660,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.193514 2 H s 18 0.193513 3 H s Vector 4 Occ=2.000000D+00 E=-5.627062D-01 - MO Center= 5.9D-07, 4.0D-14, -2.4D-02, r^2= 9.8D-01 + MO Center= 5.9D-07, -9.0D-14, -2.4D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.489604 1 O pz 9 0.363987 1 O pz - 6 0.282452 1 O s 18 -0.169150 3 H s - 16 -0.169149 2 H s 2 0.169069 1 O s - 19 -0.157992 3 H s 17 -0.157992 2 H s + 6 0.282452 1 O s 2 0.169069 1 O s + 16 -0.169149 2 H s 18 -0.169150 3 H s + 17 -0.157992 2 H s 19 -0.157992 3 H s Vector 5 Occ=2.000000D+00 E=-4.999800D-01 - MO Center= -2.2D-09, -4.2D-14, 1.4D-01, r^2= 5.9D-01 + MO Center= -2.2D-09, 7.0D-14, 1.4D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.653765 1 O py 8 0.496436 1 O py Vector 6 Occ=0.000000D+00 E= 1.464314D-01 - MO Center= 1.4D-07, -2.6D-14, -7.4D-01, r^2= 2.2D+00 + MO Center= 1.4D-07, 5.8D-14, -7.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.857496 1 O s 19 -0.788191 3 H s - 17 -0.788191 2 H s 9 -0.585344 1 O pz + 6 0.857496 1 O s 17 -0.788191 2 H s + 19 -0.788191 3 H s 9 -0.585344 1 O pz 5 -0.343561 1 O pz Vector 7 Occ=0.000000D+00 E= 2.062259D-01 - MO Center= -1.4D-07, 4.6D-16, -6.6D-01, r^2= 2.3D+00 + MO Center= -1.4D-07, -7.1D-17, -6.6D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.988887 2 H s 19 -0.988886 3 H s 7 0.636141 1 O px 3 0.384985 1 O px Vector 8 Occ=0.000000D+00 E= 9.066688D-01 - MO Center= 1.7D-07, -2.7D-16, -6.6D-01, r^2= 2.1D+00 + MO Center= 1.7D-07, -3.3D-16, -6.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.008113 3 H s 17 -1.008112 2 H s - 18 -0.838166 3 H s 16 0.838166 2 H s + 17 -1.008112 2 H s 19 1.008113 3 H s + 16 0.838166 2 H s 18 -0.838166 3 H s 12 0.323911 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.737339D-01 - MO Center= -1.2D-07, 2.8D-14, -7.6D-01, r^2= 1.6D+00 + MO Center= -1.2D-07, -1.4D-14, -7.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.090540 1 O s 17 -0.767780 2 H s - 19 -0.767780 3 H s 16 0.767210 2 H s - 18 0.767210 3 H s 2 -0.504696 1 O s + 6 1.090540 1 O s 16 0.767210 2 H s + 17 -0.767780 2 H s 18 0.767210 3 H s + 19 -0.767780 3 H s 2 -0.504696 1 O s 5 0.430032 1 O pz 9 -0.247021 1 O pz 13 -0.243870 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.103417D+00 - MO Center= 2.6D-09, 1.5D-13, 6.2D-01, r^2= 1.2D+00 + MO Center= 2.6D-09, -3.0D-13, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.187669 1 O s 2 -1.120266 1 O s @@ -212838,36 +213718,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.201888 3 H s Vector 11 Occ=0.000000D+00 E= 1.158647D+00 - MO Center= -1.8D-09, -1.7D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -1.8D-09, 2.8D-13, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043371 1 O py 4 -0.953224 1 O py Vector 12 Occ=0.000000D+00 E= 1.312996D+00 - MO Center= -1.3D-08, -3.9D-16, 2.2D-01, r^2= 1.2D+00 + MO Center= -1.3D-08, -1.1D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.326832 1 O px 3 -0.985844 1 O px 17 0.486263 2 H s 19 -0.486263 3 H s Vector 13 Occ=0.000000D+00 E= 1.515230D+00 - MO Center= 6.4D-09, 2.5D-14, -1.9D-01, r^2= 1.2D+00 + MO Center= 6.4D-09, -2.1D-14, -1.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.152101 1 O s 9 -1.265609 1 O pz 2 -0.949477 1 O s 5 0.687827 1 O pz - 18 -0.499318 3 H s 16 -0.499318 2 H s + 16 -0.499318 2 H s 18 -0.499318 3 H s 15 -0.485841 1 O dzz 10 -0.428165 1 O dxx 17 -0.295933 2 H s 19 -0.295933 3 H s Vector 14 Occ=0.000000D+00 E= 2.050136D+00 - MO Center= -1.2D-09, -2.6D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.2D-09, 3.9D-15, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.930726 1 O dxx 15 -0.785853 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.081893D+00 - MO Center= 2.0D-09, 1.1D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 2.0D-09, -3.3D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731241 1 O dyz @@ -212875,13 +213755,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.283096677616 0.000000000000 0.000000151101 - 0.000000000000 9.882968659717 0.000000000000 - 0.000000151101 0.000000000000 4.599871982101 + 5.283096676895 0.000000000000 0.000000151109 + 0.000000000000 9.882968660553 0.000000000000 + 0.000000151109 0.000000000000 4.599871983658 Mulliken analysis of the total density -------------------------------------- @@ -212897,15 +213777,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.055751 0.000000 -0.558778 2 2 0 0 -3.749665 0.000000 4.564157 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.736453 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.743551 0.000000 4.753363 @@ -212920,21 +213800,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0557513532 A.U. + Dipole moment 1.0557513531 A.U. DMX -0.0000000015 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0557513532 DMZEFC 0.0000000000 + DMZ -1.0557513531 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0557513532 A.U. + Total dipole 1.0557513531 A.U. - Dipole moment 2.6834725562 Debye(s) + Dipole moment 2.6834725560 Debye(s) DMX -0.0000000039 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6834725562 DMZEFC 0.0000000000 + DMZ -2.6834725560 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6834725562 DEBYE(S) + Total dipole 2.6834725560 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -212952,8 +213832,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -212967,7 +213847,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 120.4s + Forming initial guess at 233.4s Loading old vectors from job with title : @@ -212975,7 +213855,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 120.4s + Starting SCF solution at 233.4s @@ -212990,55 +213870,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9271026653 5.90D-02 2.96D-02 112.8 - 2 -75.9275081582 1.81D-03 7.72D-04 112.8 - 3 -75.9275085565 3.22D-06 1.79D-06 112.9 - 4 -75.9275085565 7.13D-08 3.37D-08 112.9 + 1 -75.9271026653 5.90D-02 2.96D-02 229.3 + 2 -75.9275081581 1.81D-03 7.72D-04 229.3 + 3 -75.9275085565 3.22D-06 1.79D-06 229.4 + 4 -75.9275085565 7.13D-08 3.37D-08 229.5 Final RHF results ------------------ - Total SCF energy = -75.927508556526 - One-electron energy = -119.605334478842 - Two-electron energy = 36.294280766070 - Nuclear repulsion energy = 7.383545156246 + Total SCF energy = -75.927508556516 + One-electron energy = -119.605334478445 + Two-electron energy = 36.294280765914 + Nuclear repulsion energy = 7.383545156015 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6142 - 2 -1.2633 - 3 -0.5760 - 4 -0.5568 - 5 -0.4981 - 6 0.1506 - 7 0.2140 - 8 0.9129 - 9 0.9784 - 10 1.1098 - 11 1.1602 - 12 1.3209 - 13 1.5022 - 14 2.0471 - 15 2.0848 + 1 -20.6142 + 2 -1.2633 + 3 -0.5760 + 4 -0.5568 + 5 -0.4981 + 6 0.1506 + 7 0.2140 + 8 0.9129 + 9 0.9784 + 10 1.1098 + 11 1.1602 + 12 1.3209 + 13 1.5022 + 14 2.0471 + 15 2.0848 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.263316D+00 - MO Center= -8.8D-09, 7.0D-16, 1.4D-02, r^2= 5.3D-01 + MO Center= -8.8D-09, 8.1D-15, 1.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.510385 1 O s 2 0.489755 1 O s 1 -0.217411 1 O s Vector 3 Occ=2.000000D+00 E=-5.759794D-01 - MO Center= -8.3D-08, 1.3D-14, -1.5D-01, r^2= 9.9D-01 + MO Center= -8.3D-08, 2.3D-15, -1.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.490502 1 O px 7 0.348185 1 O px @@ -213046,45 +213926,45 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.188016 2 H s 19 0.188016 3 H s Vector 4 Occ=2.000000D+00 E=-5.568329D-01 - MO Center= 1.0D-07, 4.3D-14, 1.1D-03, r^2= 9.5D-01 + MO Center= 1.0D-07, -9.4D-14, 1.1D-03, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.500325 1 O pz 9 0.373097 1 O pz 6 0.279945 1 O s 2 0.165353 1 O s - 18 -0.164101 3 H s 16 -0.164101 2 H s - 19 -0.153019 3 H s 17 -0.153019 2 H s + 16 -0.164101 2 H s 18 -0.164101 3 H s + 17 -0.153019 2 H s 19 -0.153019 3 H s Vector 5 Occ=2.000000D+00 E=-4.980735D-01 - MO Center= -2.3D-09, -4.6D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= -2.3D-09, 7.4D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.652546 1 O py 8 0.497769 1 O py Vector 6 Occ=0.000000D+00 E= 1.505540D-01 - MO Center= 1.4D-07, -2.7D-14, -7.2D-01, r^2= 2.3D+00 + MO Center= 1.4D-07, 6.0D-14, -7.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.890645 1 O s 19 -0.807464 3 H s - 17 -0.807464 2 H s 9 -0.571760 1 O pz + 6 0.890645 1 O s 17 -0.807464 2 H s + 19 -0.807464 3 H s 9 -0.571760 1 O pz 5 -0.331559 1 O pz Vector 7 Occ=0.000000D+00 E= 2.139542D-01 - MO Center= -1.5D-07, 4.8D-16, -6.4D-01, r^2= 2.3D+00 + MO Center= -1.5D-07, -1.1D-16, -6.4D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.991797 2 H s 19 -0.991797 3 H s 7 0.658867 1 O px 3 0.387131 1 O px Vector 8 Occ=0.000000D+00 E= 9.129024D-01 - MO Center= 1.9D-07, -3.3D-16, -6.0D-01, r^2= 2.1D+00 + MO Center= 1.9D-07, -4.0D-16, -6.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.972671 3 H s 17 -0.972671 2 H s - 18 -0.836511 3 H s 16 0.836511 2 H s + 17 -0.972671 2 H s 19 0.972671 3 H s + 16 0.836511 2 H s 18 -0.836511 3 H s 12 0.329682 1 O dxz 3 0.154250 1 O px Vector 9 Occ=0.000000D+00 E= 9.784109D-01 - MO Center= -1.4D-07, 3.2D-14, -7.3D-01, r^2= 1.6D+00 + MO Center= -1.4D-07, -1.8D-14, -7.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.064475 1 O s 16 0.776555 2 H s @@ -213094,7 +213974,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.223806 1 O pz Vector 10 Occ=0.000000D+00 E= 1.109831D+00 - MO Center= 3.3D-09, 1.7D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 3.3D-09, -3.3D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.163456 1 O s 2 -1.102787 1 O s @@ -213104,36 +213984,36 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.211067 3 H s Vector 11 Occ=0.000000D+00 E= 1.160239D+00 - MO Center= -1.9D-09, -1.9D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.9D-09, 3.0D-13, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042751 1 O py 4 -0.954059 1 O py Vector 12 Occ=0.000000D+00 E= 1.320918D+00 - MO Center= -1.5D-08, -2.7D-16, 2.2D-01, r^2= 1.2D+00 + MO Center= -1.5D-08, -1.4D-15, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.348648 1 O px 3 -0.987049 1 O px 17 0.489297 2 H s 19 -0.489297 3 H s Vector 13 Occ=0.000000D+00 E= 1.502208D+00 - MO Center= 5.6D-09, 2.3D-14, -2.4D-01, r^2= 1.2D+00 + MO Center= 5.6D-09, -1.8D-14, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.261975 1 O s 9 -1.251873 1 O pz 2 -0.993689 1 O s 5 0.680660 1 O pz - 18 -0.485142 3 H s 16 -0.485142 2 H s + 16 -0.485142 2 H s 18 -0.485142 3 H s 10 -0.480934 1 O dxx 15 -0.448412 1 O dzz 17 -0.329665 2 H s 19 -0.329665 3 H s Vector 14 Occ=0.000000D+00 E= 2.047083D+00 - MO Center= -1.2D-09, -8.6D-16, 1.7D-01, r^2= 6.1D-01 + MO Center= -1.2D-09, 1.4D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.870669 1 O dxx 15 -0.860522 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.084838D+00 - MO Center= 4.5D-08, 1.0D-14, 1.7D-01, r^2= 6.1D-01 + MO Center= 4.5D-08, -2.6D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731256 1 O dyz @@ -213141,13 +214021,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.785514338085 0.000000000000 0.000000153830 - 0.000000000000 9.736244239793 0.000000000000 - 0.000000153830 0.000000000000 4.950729901708 + 4.785514337431 0.000000000000 0.000000153838 + 0.000000000000 9.736244240430 0.000000000000 + 0.000000153838 0.000000000000 4.950729903000 Mulliken analysis of the total density -------------------------------------- @@ -213163,15 +214043,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.027636 0.000000 -0.485754 2 2 0 0 -3.525036 0.000000 4.912291 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.719337 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.902129 0.000000 4.300986 @@ -213186,21 +214066,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0276358394 A.U. + Dipole moment 1.0276358393 A.U. DMX -0.0000000006 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0276358394 DMZEFC 0.0000000000 + DMZ -1.0276358393 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0276358394 A.U. + Total dipole 1.0276358393 A.U. - Dipole moment 2.6120095081 Debye(s) + Dipole moment 2.6120095079 Debye(s) DMX -0.0000000015 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6120095081 DMZEFC 0.0000000000 + DMZ -2.6120095079 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6120095081 DEBYE(S) + Total dipole 2.6120095079 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -213218,8 +214098,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -213233,7 +214113,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 120.5s + Forming initial guess at 233.7s Loading old vectors from job with title : @@ -213241,7 +214121,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 120.5s + Starting SCF solution at 233.7s @@ -213256,55 +214136,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9341700026 5.50D-02 2.68D-02 112.9 - 2 -75.9344971393 1.84D-03 7.16D-04 113.0 - 3 -75.9344976300 1.83D-06 7.34D-07 113.0 - 4 -75.9344976300 4.11D-08 1.88D-08 113.0 + 1 -75.9341700026 5.50D-02 2.68D-02 229.5 + 2 -75.9344971393 1.84D-03 7.16D-04 229.6 + 3 -75.9344976300 1.83D-06 7.34D-07 229.7 + 4 -75.9344976300 4.11D-08 1.88D-08 229.8 Final RHF results ------------------ - Total SCF energy = -75.934497630007 - One-electron energy = -119.721527592578 - Two-electron energy = 36.356202808883 - Nuclear repulsion energy = 7.430827153688 + Total SCF energy = -75.934497630001 + One-electron energy = -119.721527592336 + Two-electron energy = 36.356202808794 + Nuclear repulsion energy = 7.430827153541 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6099 - 2 -1.2627 - 3 -0.5858 - 4 -0.5502 - 5 -0.4960 - 6 0.1534 - 7 0.2210 - 8 0.9217 - 9 0.9787 - 10 1.1162 - 11 1.1620 - 12 1.3294 - 13 1.4824 - 14 2.0483 - 15 2.0826 + 1 -20.6099 + 2 -1.2627 + 3 -0.5858 + 4 -0.5502 + 5 -0.4960 + 6 0.1534 + 7 0.2210 + 8 0.9217 + 9 0.9787 + 10 1.1162 + 11 1.1620 + 12 1.3294 + 13 1.4824 + 14 2.0483 + 15 2.0826 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.262730D+00 - MO Center= -9.8D-09, 1.2D-15, 1.3D-02, r^2= 5.3D-01 + MO Center= -9.8D-09, 8.3D-16, 1.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.509121 1 O s 2 0.489276 1 O s 1 -0.217257 1 O s Vector 3 Occ=2.000000D+00 E=-5.857700D-01 - MO Center= -3.9D-08, 1.3D-14, -1.5D-01, r^2= 9.9D-01 + MO Center= -3.9D-08, 2.2D-15, -1.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.485496 1 O px 7 0.343169 1 O px @@ -213312,44 +214192,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.181259 2 H s 19 0.181259 3 H s Vector 4 Occ=2.000000D+00 E=-5.501785D-01 - MO Center= 6.1D-08, 4.6D-14, 2.2D-02, r^2= 9.3D-01 + MO Center= 6.1D-08, -2.0D-15, 2.2D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.509829 1 O pz 9 0.381682 1 O pz 6 0.277229 1 O s 2 0.161214 1 O s - 18 -0.159607 3 H s 16 -0.159607 2 H s + 16 -0.159607 2 H s 18 -0.159607 3 H s Vector 5 Occ=2.000000D+00 E=-4.959748D-01 - MO Center= -2.4D-09, -5.1D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= -2.4D-09, 3.7D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.651352 1 O py 8 0.499077 1 O py Vector 6 Occ=0.000000D+00 E= 1.533957D-01 - MO Center= 1.4D-07, -2.8D-14, -6.9D-01, r^2= 2.3D+00 + MO Center= 1.4D-07, 5.9D-15, -6.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.919024 1 O s 19 -0.823025 3 H s - 17 -0.823025 2 H s 9 -0.556681 1 O pz + 6 0.919024 1 O s 17 -0.823025 2 H s + 19 -0.823025 3 H s 9 -0.556681 1 O pz 5 -0.320529 1 O pz Vector 7 Occ=0.000000D+00 E= 2.210224D-01 - MO Center= -1.5D-07, 5.2D-16, -6.2D-01, r^2= 2.4D+00 + MO Center= -1.5D-07, -4.1D-17, -6.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.996237 2 H s 19 -0.996237 3 H s 7 0.680137 1 O px 3 0.388135 1 O px Vector 8 Occ=0.000000D+00 E= 9.216846D-01 - MO Center= 2.4D-07, -3.1D-16, -5.5D-01, r^2= 2.1D+00 + MO Center= 2.4D-07, 8.6D-17, -5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.939471 3 H s 17 -0.939471 2 H s - 18 -0.835840 3 H s 16 0.835840 2 H s + 17 -0.939471 2 H s 19 0.939471 3 H s + 16 0.835840 2 H s 18 -0.835840 3 H s 12 0.334993 1 O dxz 3 0.175512 1 O px Vector 9 Occ=0.000000D+00 E= 9.786958D-01 - MO Center= -1.8D-07, 3.6D-14, -6.9D-01, r^2= 1.6D+00 + MO Center= -1.8D-07, -1.3D-14, -6.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.014526 1 O s 16 0.787992 2 H s @@ -213359,7 +214239,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.195432 1 O pz Vector 10 Occ=0.000000D+00 E= 1.116233D+00 - MO Center= 4.2D-09, 1.9D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 4.2D-09, -1.0D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.141526 1 O s 2 -1.086799 1 O s @@ -213369,13 +214249,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.221752 3 H s Vector 11 Occ=0.000000D+00 E= 1.161967D+00 - MO Center= -1.9D-09, -2.2D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -1.9D-09, 7.9D-14, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042146 1 O py 4 -0.954875 1 O py Vector 12 Occ=0.000000D+00 E= 1.329440D+00 - MO Center= -1.6D-08, -2.7D-16, 2.3D-01, r^2= 1.2D+00 + MO Center= -1.6D-08, -9.6D-16, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.371566 1 O px 3 -0.987332 1 O px @@ -213383,23 +214263,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.161981 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.482419D+00 - MO Center= 4.2D-09, 2.1D-14, -2.9D-01, r^2= 1.2D+00 + MO Center= 4.2D-09, -1.6D-14, -2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.362473 1 O s 9 -1.229367 1 O pz 2 -1.036008 1 O s 5 0.676642 1 O pz - 10 -0.523337 1 O dxx 18 -0.459007 3 H s - 16 -0.459007 2 H s 15 -0.410950 1 O dzz + 10 -0.523337 1 O dxx 16 -0.459007 2 H s + 18 -0.459007 3 H s 15 -0.410950 1 O dzz 17 -0.364613 2 H s 19 -0.364613 3 H s Vector 14 Occ=0.000000D+00 E= 2.048300D+00 - MO Center= -1.2D-09, 1.4D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= -1.2D-09, -3.5D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.921235 1 O dzz 10 -0.798074 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.082563D+00 - MO Center= 3.7D-09, -1.3D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.7D-09, -1.2D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -213407,13 +214287,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.312537133999 0.000000000000 0.000000156422 - 0.000000000000 9.627018681102 0.000000000000 - 0.000000156422 0.000000000000 5.314481547103 + 4.312537133409 0.000000000000 0.000000156430 + 0.000000000000 9.627018681513 0.000000000000 + 0.000000156430 0.000000000000 5.314481548105 Mulliken analysis of the total density -------------------------------------- @@ -213429,15 +214309,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.996852 0.000000 -0.412730 2 2 0 0 -3.296070 0.000000 5.273219 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.705074 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.059484 0.000000 3.871668 @@ -213452,21 +214332,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9968517795 A.U. + Dipole moment 0.9968517794 A.U. DMX 0.0000000005 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9968517795 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9968517794 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9968517795 A.U. + Total dipole 0.9968517794 A.U. - Dipole moment 2.5337636411 Debye(s) + Dipole moment 2.5337636409 Debye(s) DMX 0.0000000013 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.5337636411 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.5337636409 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.5337636411 DEBYE(S) + Total dipole 2.5337636409 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -213484,8 +214364,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -213499,7 +214379,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 120.7s + Forming initial guess at 234.0s Loading old vectors from job with title : @@ -213507,7 +214387,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 120.7s + Starting SCF solution at 234.0s @@ -213522,55 +214402,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9388493783 5.17D-02 2.48D-02 113.1 - 2 -75.9391181004 1.83D-03 8.42D-04 113.1 - 3 -75.9391186675 1.09D-06 5.03D-07 113.2 - 4 -75.9391186675 7.72D-08 4.21D-08 113.2 + 1 -75.9388493783 5.17D-02 2.48D-02 229.8 + 2 -75.9391181004 1.83D-03 8.42D-04 229.9 + 3 -75.9391186675 1.09D-06 5.03D-07 230.0 + 4 -75.9391186675 7.72D-08 4.21D-08 230.0 Final RHF results ------------------ - Total SCF energy = -75.939118667518 - One-electron energy = -119.813218011248 - Two-electron energy = 36.408304055963 - Nuclear repulsion energy = 7.465795287766 + Total SCF energy = -75.939118667515 + One-electron energy = -119.813218011180 + Two-electron energy = 36.408304055950 + Nuclear repulsion energy = 7.465795287715 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.6056 - 2 -1.2615 - 3 -0.5948 - 4 -0.5428 - 5 -0.4937 - 6 0.1548 - 7 0.2273 - 8 0.9326 - 9 0.9746 - 10 1.1226 - 11 1.1638 - 12 1.3388 - 13 1.4579 - 14 2.0537 - 15 2.0800 + 1 -20.6056 + 2 -1.2615 + 3 -0.5948 + 4 -0.5428 + 5 -0.4937 + 6 0.1548 + 7 0.2273 + 8 0.9326 + 9 0.9746 + 10 1.1226 + 11 1.1638 + 12 1.3388 + 13 1.4579 + 14 2.0537 + 15 2.0800 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.261477D+00 - MO Center= -1.1D-08, -6.2D-15, 1.2D-02, r^2= 5.3D-01 + MO Center= -1.1D-08, 4.2D-15, 1.2D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.507993 1 O s 2 0.488951 1 O s 1 -0.217153 1 O s Vector 3 Occ=2.000000D+00 E=-5.947904D-01 - MO Center= -2.3D-08, 1.3D-14, -1.5D-01, r^2= 9.9D-01 + MO Center= -2.3D-08, 2.2D-15, -1.5D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.481185 1 O px 7 0.339046 1 O px @@ -213578,44 +214458,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.174972 2 H s 19 0.174972 3 H s Vector 4 Occ=2.000000D+00 E=-5.427895D-01 - MO Center= 4.5D-08, 6.1D-14, 3.9D-02, r^2= 9.1D-01 + MO Center= 4.5D-08, -1.5D-14, 3.9D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.518366 1 O pz 9 0.389964 1 O pz 6 0.274136 1 O s 2 0.156667 1 O s - 18 -0.155481 3 H s 16 -0.155481 2 H s + 16 -0.155481 2 H s 18 -0.155481 3 H s Vector 5 Occ=2.000000D+00 E=-4.936666D-01 - MO Center= -2.5D-09, -1.1D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.5D-09, 1.8D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650185 1 O py 8 0.500358 1 O py Vector 6 Occ=0.000000D+00 E= 1.548450D-01 - MO Center= 1.4D-07, -3.0D-14, -6.6D-01, r^2= 2.4D+00 + MO Center= 1.4D-07, 7.6D-15, -6.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.942129 1 O s 19 -0.834606 3 H s - 17 -0.834605 2 H s 9 -0.539924 1 O pz + 6 0.942129 1 O s 17 -0.834605 2 H s + 19 -0.834606 3 H s 9 -0.539924 1 O pz 5 -0.310353 1 O pz Vector 7 Occ=0.000000D+00 E= 2.273169D-01 - MO Center= -1.6D-07, 4.9D-17, -6.0D-01, r^2= 2.4D+00 + MO Center= -1.6D-07, -1.9D-16, -6.0D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.001412 2 H s 19 -1.001411 3 H s 7 0.699994 1 O px 3 0.388289 1 O px Vector 8 Occ=0.000000D+00 E= 9.326081D-01 - MO Center= 3.4D-07, -4.6D-18, -5.0D-01, r^2= 2.1D+00 + MO Center= 3.4D-07, 8.8D-17, -5.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.909371 3 H s 17 -0.909370 2 H s - 18 -0.835871 3 H s 16 0.835871 2 H s + 17 -0.909370 2 H s 19 0.909371 3 H s + 16 0.835871 2 H s 18 -0.835871 3 H s 12 0.339538 1 O dxz 3 0.200116 1 O px Vector 9 Occ=0.000000D+00 E= 9.745955D-01 - MO Center= -2.9D-07, 1.5D-14, -6.6D-01, r^2= 1.7D+00 + MO Center= -2.9D-07, -1.6D-14, -6.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.943807 1 O s 16 0.800174 2 H s @@ -213625,7 +214505,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.163259 1 O pz Vector 10 Occ=0.000000D+00 E= 1.122638D+00 - MO Center= 5.3D-09, 8.4D-14, 6.2D-01, r^2= 1.1D+00 + MO Center= 5.3D-09, -1.3D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.120276 1 O s 2 -1.071560 1 O s @@ -213635,13 +214515,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.233070 3 H s Vector 11 Occ=0.000000D+00 E= 1.163834D+00 - MO Center= -2.0D-09, -1.3D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.0D-09, 1.2D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041556 1 O py 4 -0.955671 1 O py Vector 12 Occ=0.000000D+00 E= 1.338829D+00 - MO Center= -1.7D-08, -6.9D-16, 2.3D-01, r^2= 1.2D+00 + MO Center= -1.7D-08, -9.0D-16, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.395371 1 O px 3 -0.986375 1 O px @@ -213649,24 +214529,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.180544 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.457920D+00 - MO Center= 2.4D-09, 1.7D-14, -3.3D-01, r^2= 1.1D+00 + MO Center= 2.4D-09, 1.2D-14, -3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.451213 1 O s 9 -1.198548 1 O pz 2 -1.075722 1 O s 5 0.674921 1 O pz - 10 -0.552457 1 O dxx 18 -0.421871 3 H s - 16 -0.421871 2 H s 17 -0.399765 2 H s + 10 -0.552457 1 O dxx 16 -0.421871 2 H s + 18 -0.421871 3 H s 17 -0.399765 2 H s 19 -0.399765 3 H s 15 -0.379302 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.053654D+00 - MO Center= -1.1D-09, 3.7D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= -1.1D-09, 4.0D-16, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.966033 1 O dzz 10 -0.717988 1 O dxx 13 -0.215612 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.079958D+00 - MO Center= 1.1D-09, -1.2D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.1D-09, -1.6D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -213674,13 +214554,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.864165065358 0.000000000000 0.000000158878 - 0.000000000000 9.555291983642 0.000000000000 - 0.000000158878 0.000000000000 5.691126918284 + 3.864165064828 0.000000000000 0.000000158885 + 0.000000000000 9.555291983802 0.000000000000 + 0.000000158885 0.000000000000 5.691126918974 Mulliken analysis of the total density -------------------------------------- @@ -213696,15 +214576,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.963838 0.000000 -0.339706 2 2 0 0 -3.063485 0.000000 5.646940 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.694087 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.214532 0.000000 3.465410 @@ -213719,21 +214599,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9638380134 A.U. + Dipole moment 0.9638380133 A.U. DMX 0.0000000019 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9638380134 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.9638380133 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9638380134 A.U. + Total dipole 0.9638380133 A.U. - Dipole moment 2.4498503835 Debye(s) + Dipole moment 2.4498503833 Debye(s) DMX 0.0000000047 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4498503835 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.4498503833 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4498503835 DEBYE(S) + Total dipole 2.4498503833 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -213751,8 +214631,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -213766,7 +214646,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 120.8s + Forming initial guess at 234.3s Loading old vectors from job with title : @@ -213774,7 +214654,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 120.8s + Starting SCF solution at 234.3s @@ -213789,55 +214669,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9410609380 4.92D-02 2.33D-02 113.2 - 2 -75.9412876441 1.78D-03 9.29D-04 113.2 - 3 -75.9412882481 1.13D-06 7.48D-07 113.3 - 4 -75.9412882481 2.11D-08 1.25D-08 113.3 + 1 -75.9410609381 4.92D-02 2.33D-02 230.1 + 2 -75.9412876441 1.78D-03 9.29D-04 230.1 + 3 -75.9412882481 1.13D-06 7.48D-07 230.3 + 4 -75.9412882481 2.11D-08 1.25D-08 230.3 Final RHF results ------------------ - Total SCF energy = -75.941288248133 - One-electron energy = -119.879036736832 - Two-electron energy = 36.450160424085 - Nuclear repulsion energy = 7.487588064614 + Total SCF energy = -75.941288248136 + One-electron energy = -119.879036736963 + Two-electron energy = 36.450160424158 + Nuclear repulsion energy = 7.487588064670 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6012 - 2 -1.2595 - 3 -0.6028 - 4 -0.5347 - 5 -0.4911 - 6 0.1548 - 7 0.2328 - 8 0.9451 - 9 0.9664 - 10 1.1291 - 11 1.1659 - 12 1.3494 - 13 1.4313 - 14 2.0622 - 15 2.0777 + 1 -20.6012 + 2 -1.2595 + 3 -0.6028 + 4 -0.5347 + 5 -0.4911 + 6 0.1548 + 7 0.2328 + 8 0.9451 + 9 0.9664 + 10 1.1291 + 11 1.1659 + 12 1.3494 + 13 1.4313 + 14 2.0622 + 15 2.0777 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.259513D+00 - MO Center= -1.2D-08, -5.9D-15, 1.3D-02, r^2= 5.3D-01 + MO Center= -1.2D-08, 4.0D-15, 1.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.507098 1 O s 2 0.488736 1 O s 1 -0.217097 1 O s Vector 3 Occ=2.000000D+00 E=-6.027547D-01 - MO Center= -1.4D-08, 1.3D-14, -1.4D-01, r^2= 1.0D+00 + MO Center= -1.4D-08, 2.2D-15, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.477362 1 O px 7 0.335759 1 O px @@ -213845,44 +214725,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.169362 2 H s 19 0.169362 3 H s Vector 4 Occ=2.000000D+00 E=-5.347355D-01 - MO Center= 3.7D-08, 6.6D-14, 5.2D-02, r^2= 8.9D-01 + MO Center= 3.7D-08, -1.7D-14, 5.2D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.526142 1 O pz 9 0.398118 1 O pz 6 0.270498 1 O s 2 0.151728 1 O s - 18 -0.151554 3 H s 16 -0.151554 2 H s + 16 -0.151554 2 H s 18 -0.151554 3 H s Vector 5 Occ=2.000000D+00 E=-4.911273D-01 - MO Center= -2.6D-09, -1.8D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -2.6D-09, 2.0D-14, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649042 1 O py 8 0.501616 1 O py Vector 6 Occ=0.000000D+00 E= 1.548181D-01 - MO Center= 1.5D-07, -3.0D-14, -6.2D-01, r^2= 2.5D+00 + MO Center= 1.5D-07, 7.8D-15, -6.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.959579 1 O s 19 -0.842002 3 H s - 17 -0.842002 2 H s 9 -0.521406 1 O pz + 6 0.959579 1 O s 17 -0.842002 2 H s + 19 -0.842002 3 H s 9 -0.521406 1 O pz 5 -0.300879 1 O pz Vector 7 Occ=0.000000D+00 E= 2.327689D-01 - MO Center= -1.6D-07, 7.5D-17, -5.8D-01, r^2= 2.5D+00 + MO Center= -1.6D-07, -2.1D-16, -5.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.006639 2 H s 19 -1.006638 3 H s 7 0.718455 1 O px 3 0.387849 1 O px Vector 8 Occ=0.000000D+00 E= 9.451493D-01 - MO Center= 7.0D-07, -4.4D-17, -4.6D-01, r^2= 2.1D+00 + MO Center= 7.0D-07, 1.7D-17, -4.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.883194 3 H s 17 -0.883194 2 H s - 18 -0.836264 3 H s 16 0.836263 2 H s + 17 -0.883194 2 H s 19 0.883194 3 H s + 16 0.836263 2 H s 18 -0.836264 3 H s 12 0.342748 1 O dxz 3 0.228413 1 O px Vector 9 Occ=0.000000D+00 E= 9.663947D-01 - MO Center= -6.4D-07, 1.7D-14, -6.3D-01, r^2= 1.7D+00 + MO Center= -6.4D-07, -1.8D-14, -6.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.858301 1 O s 16 0.811538 2 H s @@ -213891,7 +214771,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 5 0.340683 1 O pz 13 -0.208830 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.129057D+00 - MO Center= 6.5D-09, 1.1D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 6.5D-09, -1.4D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.097991 1 O s 2 -1.056264 1 O s @@ -213901,13 +214781,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.244069 3 H s Vector 11 Occ=0.000000D+00 E= 1.165851D+00 - MO Center= -2.1D-09, -1.6D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.1D-09, 1.4D-13, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040979 1 O py 4 -0.956447 1 O py Vector 12 Occ=0.000000D+00 E= 1.349424D+00 - MO Center= -1.7D-08, -6.1D-16, 2.4D-01, r^2= 1.2D+00 + MO Center= -1.7D-08, -7.2D-16, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.419707 1 O px 3 -0.983785 1 O px @@ -213915,24 +214795,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.203642 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.431264D+00 - MO Center= 4.3D-11, 1.9D-14, -3.7D-01, r^2= 1.1D+00 + MO Center= 4.3D-11, 1.5D-14, -3.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.526854 1 O s 9 -1.160778 1 O pz 2 -1.112274 1 O s 5 0.674337 1 O pz 10 -0.568587 1 O dxx 17 -0.433744 2 H s - 19 -0.433744 3 H s 18 -0.376488 3 H s - 16 -0.376488 2 H s 15 -0.356678 1 O dzz + 19 -0.433744 3 H s 16 -0.376488 2 H s + 18 -0.376488 3 H s 15 -0.356678 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.062204D+00 - MO Center= -1.0D-09, 5.4D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -1.0D-09, 3.8D-16, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.995213 1 O dzz 10 -0.634693 1 O dxx 13 -0.318392 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.077700D+00 - MO Center= 3.2D-10, -1.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 3.2D-10, -1.7D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -213940,13 +214820,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.440398132163 0.000000000000 0.000000161198 - 0.000000000000 9.521064147415 0.000000000000 - 0.000000161198 0.000000000000 6.080666015253 + 3.440398131690 0.000000000000 0.000000161204 + 0.000000000000 9.521064147296 0.000000000000 + 0.000000161204 0.000000000000 6.080666015606 Mulliken analysis of the total density -------------------------------------- @@ -213965,12 +214845,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.928836 0.000000 -0.266682 2 2 0 0 -2.827462 0.000000 6.033454 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.686678 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.366469 0.000000 3.082210 @@ -213985,21 +214865,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9288358871 A.U. DMX 0.0000000034 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.9288358871 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9288358871 A.U. - Dipole moment 2.3608831802 Debye(s) + Dipole moment 2.3608831801 Debye(s) DMX 0.0000000086 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3608831802 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.3608831801 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3608831802 DEBYE(S) + Total dipole 2.3608831801 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -214017,8 +214897,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -214032,7 +214912,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 121.0s + Forming initial guess at 234.5s Loading old vectors from job with title : @@ -214040,7 +214920,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 121.0s + Starting SCF solution at 234.5s @@ -214055,55 +214935,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9407855467 4.76D-02 2.23D-02 113.3 - 2 -75.9409843521 1.72D-03 9.23D-04 113.4 - 3 -75.9409849344 1.24D-06 7.91D-07 113.4 - 4 -75.9409849344 2.67D-08 1.55D-08 113.5 + 1 -75.9407855467 4.76D-02 2.23D-02 230.4 + 2 -75.9409843521 1.72D-03 9.23D-04 230.4 + 3 -75.9409849344 1.24D-06 7.91D-07 230.5 + 4 -75.9409849344 2.67D-08 1.55D-08 230.6 Final RHF results ------------------ - Total SCF energy = -75.940984934436 - One-electron energy = -119.918134199142 - Two-electron energy = 36.481571045849 - Nuclear repulsion energy = 7.495578218857 + Total SCF energy = -75.940984934444 + One-electron energy = -119.918134199539 + Two-electron energy = 36.481571046062 + Nuclear repulsion energy = 7.495578219033 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5968 - 2 -1.2568 - 3 -0.6094 - 4 -0.5261 - 5 -0.4883 - 6 0.1533 - 7 0.2373 - 8 0.9547 - 9 0.9587 - 10 1.1355 - 11 1.1680 - 12 1.3616 - 13 1.4047 - 14 2.0727 - 15 2.0759 + 1 -20.5968 + 2 -1.2568 + 3 -0.6094 + 4 -0.5261 + 5 -0.4883 + 6 0.1533 + 7 0.2373 + 8 0.9547 + 9 0.9587 + 10 1.1355 + 11 1.1680 + 12 1.3616 + 13 1.4047 + 14 2.0727 + 15 2.0759 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.256801D+00 - MO Center= -1.3D-08, -5.4D-15, 1.4D-02, r^2= 5.3D-01 + MO Center= -1.3D-08, 3.8D-15, 1.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.506514 1 O s 2 0.488588 1 O s 1 -0.217086 1 O s Vector 3 Occ=2.000000D+00 E=-6.094118D-01 - MO Center= -7.9D-09, 1.3D-14, -1.3D-01, r^2= 1.0D+00 + MO Center= -7.9D-09, 2.2D-15, -1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.473843 1 O px 7 0.333257 1 O px @@ -214111,44 +214991,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.164578 2 H s 19 0.164578 3 H s Vector 4 Occ=2.000000D+00 E=-5.261045D-01 - MO Center= 3.2D-08, 7.3D-14, 6.3D-02, r^2= 8.8D-01 + MO Center= 3.2D-08, -1.9D-14, 6.3D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.533330 1 O pz 9 0.406271 1 O pz 6 0.266154 1 O s Vector 5 Occ=2.000000D+00 E=-4.883317D-01 - MO Center= -2.7D-09, -2.6D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.7D-09, 2.4D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647919 1 O py 8 0.502854 1 O py Vector 6 Occ=0.000000D+00 E= 1.532540D-01 - MO Center= 1.5D-07, -3.0D-14, -5.8D-01, r^2= 2.5D+00 + MO Center= 1.5D-07, 7.9D-15, -5.8D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.971147 1 O s 19 -0.845112 3 H s - 17 -0.845112 2 H s 9 -0.501127 1 O pz + 6 0.971147 1 O s 17 -0.845112 2 H s + 19 -0.845112 3 H s 9 -0.501127 1 O pz 5 -0.291925 1 O pz Vector 7 Occ=0.000000D+00 E= 2.373478D-01 - MO Center= -1.6D-07, 1.0D-16, -5.5D-01, r^2= 2.6D+00 + MO Center= -1.6D-07, -2.3D-16, -5.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.011346 2 H s 19 -1.011345 3 H s 7 0.735516 1 O px 3 0.387046 1 O px Vector 8 Occ=0.000000D+00 E= 9.547171D-01 - MO Center= 3.9D-06, 1.8D-14, -6.0D-01, r^2= 1.8D+00 + MO Center= 3.9D-06, -2.0D-14, -6.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.820696 3 H s 16 0.820692 2 H s - 6 0.765938 1 O s 19 -0.754374 3 H s - 17 -0.754370 2 H s 2 -0.355141 1 O s + 16 0.820692 2 H s 18 0.820696 3 H s + 6 0.765938 1 O s 17 -0.754370 2 H s + 19 -0.754374 3 H s 2 -0.355141 1 O s 5 0.308158 1 O pz 13 -0.191193 1 O dyy Vector 9 Occ=0.000000D+00 E= 9.586519D-01 - MO Center= -3.9D-06, 4.0D-18, -4.2D-01, r^2= 2.1D+00 + MO Center= -3.9D-06, 5.0D-17, -4.2D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.861612 2 H s 19 -0.861609 3 H s @@ -214156,7 +215036,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.343779 1 O dxz 3 -0.260520 1 O px Vector 10 Occ=0.000000D+00 E= 1.135490D+00 - MO Center= 7.6D-09, 1.3D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 7.6D-09, -1.6D-13, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.073496 1 O s 2 -1.040343 1 O s @@ -214166,13 +215046,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.254011 3 H s Vector 11 Occ=0.000000D+00 E= 1.168034D+00 - MO Center= -2.1D-09, -1.9D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.1D-09, 1.5D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040413 1 O py 4 -0.957208 1 O py Vector 12 Occ=0.000000D+00 E= 1.361644D+00 - MO Center= -1.7D-08, -5.1D-16, 2.5D-01, r^2= 1.2D+00 + MO Center= -1.7D-08, -6.7D-16, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.444015 1 O px 3 -0.979133 1 O px @@ -214180,24 +215060,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.231566 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.404705D+00 - MO Center= -3.1D-09, 2.1D-14, -3.9D-01, r^2= 1.1D+00 + MO Center= -3.1D-09, 1.8D-14, -3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.588556 1 O s 2 -1.145035 1 O s 9 -1.117721 1 O pz 5 0.673537 1 O pz 10 -0.574081 1 O dxx 17 -0.464891 2 H s 19 -0.464891 3 H s 15 -0.343439 1 O dzz - 18 -0.326627 3 H s 16 -0.326627 2 H s + 16 -0.326627 2 H s 18 -0.326627 3 H s Vector 14 Occ=0.000000D+00 E= 2.072674D+00 - MO Center= -9.9D-10, 7.9D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -9.9D-10, -7.2D-17, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.010334 1 O dzz 10 -0.551299 1 O dxx 13 -0.412763 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.075900D+00 - MO Center= -1.1D-10, -1.2D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.1D-10, -1.9D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -214205,13 +215085,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.041236334412 0.000000000000 0.000000163381 - 0.000000000000 9.524335172421 0.000000000000 - 0.000000163381 0.000000000000 6.483098838009 + 3.041236333332 0.000000000000 0.000000163387 + 0.000000000000 9.524335172034 0.000000000000 + 0.000000163387 0.000000000000 6.483098838702 Mulliken analysis of the total density -------------------------------------- @@ -214230,12 +215110,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.891936 0.000000 -0.193658 2 2 0 0 -2.587740 0.000000 6.432762 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.683036 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.514673 0.000000 2.722070 @@ -214250,21 +215130,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8919361538 A.U. + Dipole moment 0.8919361537 A.U. DMX 0.0000000051 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8919361538 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8919361537 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8919361538 A.U. + Total dipole 0.8919361537 A.U. - Dipole moment 2.2670927046 Debye(s) + Dipole moment 2.2670927043 Debye(s) DMX 0.0000000131 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2670927046 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.2670927043 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2670927046 DEBYE(S) + Total dipole 2.2670927043 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -214282,8 +215162,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -214297,7 +215177,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 121.1s + Forming initial guess at 234.8s Loading old vectors from job with title : @@ -214305,7 +215185,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 121.1s + Starting SCF solution at 234.8s @@ -214320,55 +215200,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9380576425 4.71D-02 2.19D-02 113.5 - 2 -75.9382411326 1.62D-03 7.52D-04 113.5 - 3 -75.9382416149 1.03D-06 7.15D-07 113.6 - 4 -75.9382416149 2.33D-08 1.22D-08 113.6 + 1 -75.9380576425 4.71D-02 2.19D-02 230.6 + 2 -75.9382411327 1.62D-03 7.52D-04 230.7 + 3 -75.9382416149 1.03D-06 7.15D-07 230.8 + 4 -75.9382416149 2.33D-08 1.22D-08 230.9 Final RHF results ------------------ - Total SCF energy = -75.938241614917 - One-electron energy = -119.930208441874 - Two-electron energy = 36.502568100541 - Nuclear repulsion energy = 7.489398726416 + Total SCF energy = -75.938241614929 + One-electron energy = -119.930208442460 + Two-electron energy = 36.502568100837 + Nuclear repulsion energy = 7.489398726694 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5924 - 2 -1.2533 - 3 -0.6145 - 4 -0.5170 - 5 -0.4853 - 6 0.1501 - 7 0.2411 - 8 0.9405 - 9 0.9723 - 10 1.1419 - 11 1.1704 - 12 1.3760 - 13 1.3798 - 14 2.0747 - 15 2.0839 + 1 -20.5924 + 2 -1.2533 + 3 -0.6145 + 4 -0.5170 + 5 -0.4853 + 6 0.1501 + 7 0.2411 + 8 0.9405 + 9 0.9723 + 10 1.1419 + 11 1.1704 + 12 1.3760 + 13 1.3798 + 14 2.0747 + 15 2.0839 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.253312D+00 - MO Center= -1.3D-08, -4.8D-15, 1.6D-02, r^2= 5.3D-01 + MO Center= -1.3D-08, 3.4D-15, 1.6D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.506298 1 O s 2 0.488474 1 O s 1 -0.217118 1 O s Vector 3 Occ=2.000000D+00 E=-6.145493D-01 - MO Center= -3.9D-09, 1.3D-14, -1.3D-01, r^2= 1.0D+00 + MO Center= -3.9D-09, 2.2D-15, -1.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.470470 1 O px 7 0.331487 1 O px @@ -214376,44 +215256,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.160722 2 H s 19 0.160722 3 H s Vector 4 Occ=2.000000D+00 E=-5.169990D-01 - MO Center= 2.8D-08, 8.3D-14, 7.2D-02, r^2= 8.6D-01 + MO Center= 2.8D-08, -2.2D-14, 7.2D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.540072 1 O pz 9 0.414507 1 O pz 6 0.260958 1 O s Vector 5 Occ=2.000000D+00 E=-4.852509D-01 - MO Center= -2.8D-09, -3.8D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.8D-09, 2.8D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646809 1 O py 8 0.504079 1 O py Vector 6 Occ=0.000000D+00 E= 1.501143D-01 - MO Center= 1.5D-07, -2.9D-14, -5.4D-01, r^2= 2.6D+00 + MO Center= 1.5D-07, 7.9D-15, -5.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.976781 1 O s 19 -0.843968 3 H s - 17 -0.843968 2 H s 9 -0.479157 1 O pz + 6 0.976781 1 O s 17 -0.843968 2 H s + 19 -0.843968 3 H s 9 -0.479157 1 O pz 5 -0.283284 1 O pz Vector 7 Occ=0.000000D+00 E= 2.410561D-01 - MO Center= -1.6D-07, 1.6D-16, -5.3D-01, r^2= 2.7D+00 + MO Center= -1.6D-07, -2.5D-16, -5.3D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.015058 2 H s 19 -1.015058 3 H s 7 0.751156 1 O px 3 0.386087 1 O px Vector 8 Occ=0.000000D+00 E= 9.405030D-01 - MO Center= 5.5D-07, 1.9D-14, -5.6D-01, r^2= 1.8D+00 + MO Center= 5.5D-07, -2.2D-14, -5.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.826814 3 H s 16 0.826814 2 H s - 19 -0.751158 3 H s 17 -0.751157 2 H s + 16 0.826814 2 H s 18 0.826814 3 H s + 17 -0.751157 2 H s 19 -0.751158 3 H s 6 0.675098 1 O s 2 -0.307691 1 O s 5 0.274270 1 O pz 13 -0.172340 1 O dyy Vector 9 Occ=0.000000D+00 E= 9.723307D-01 - MO Center= -4.8D-07, 5.9D-17, -3.8D-01, r^2= 2.1D+00 + MO Center= -4.8D-07, 7.9D-17, -3.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.844991 2 H s 19 -0.844991 3 H s @@ -214421,7 +215301,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.341585 1 O dxz 3 -0.296121 1 O px Vector 10 Occ=0.000000D+00 E= 1.141928D+00 - MO Center= 8.5D-09, 1.7D-13, 6.1D-01, r^2= 1.1D+00 + MO Center= 8.5D-09, -1.9D-13, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.046407 1 O s 2 -1.023597 1 O s @@ -214431,38 +215311,38 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.262497 3 H s Vector 11 Occ=0.000000D+00 E= 1.170406D+00 - MO Center= -2.2D-09, -2.3D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.2D-09, 1.7D-13, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039853 1 O py 4 -0.957958 1 O py Vector 12 Occ=0.000000D+00 E= 1.375977D+00 - MO Center= 1.4D-09, -4.1D-16, 2.6D-01, r^2= 1.2D+00 + MO Center= 1.4D-09, -1.1D-15, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.467517 1 O px 3 -0.972046 1 O px 17 0.459050 2 H s 19 -0.459050 3 H s - 12 0.264137 1 O dxz 18 -0.164024 3 H s - 16 0.164024 2 H s + 12 0.264137 1 O dxz 16 0.164024 2 H s + 18 -0.164024 3 H s Vector 13 Occ=0.000000D+00 E= 1.379754D+00 - MO Center= -2.3D-08, 2.3D-14, -4.1D-01, r^2= 1.2D+00 + MO Center= -2.3D-08, 2.2D-14, -4.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.635943 1 O s 2 -1.173383 1 O s 9 -1.071070 1 O pz 5 0.671323 1 O pz 10 -0.571982 1 O dxx 17 -0.491553 2 H s 19 -0.491553 3 H s 15 -0.338124 1 O dzz - 18 -0.276182 3 H s 16 -0.276182 2 H s + 16 -0.276182 2 H s 18 -0.276182 3 H s Vector 14 Occ=0.000000D+00 E= 2.074673D+00 - MO Center= -3.9D-10, -1.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -3.9D-10, -1.5D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.083885D+00 - MO Center= -1.1D-09, 8.9D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.1D-09, -4.6D-16, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.013618 1 O dzz 13 -0.497476 1 O dyy @@ -214475,9 +215355,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.666679672107 0.000000000000 0.000000165427 - 0.000000000000 9.565105058658 0.000000000000 - 0.000000165427 0.000000000000 6.898425386552 + 2.666679671119 0.000000000000 0.000000165434 + 0.000000000000 9.565105058003 0.000000000000 + 0.000000165434 0.000000000000 6.898425386884 Mulliken analysis of the total density -------------------------------------- @@ -214493,15 +215373,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.853119 0.000000 -0.120634 2 2 0 0 -2.343700 0.000000 6.844864 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.683251 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.658623 0.000000 2.384988 @@ -214518,19 +215398,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8531186707 A.U. + Dipole moment 0.8531186706 A.U. DMX 0.0000000071 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8531186707 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8531186706 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8531186707 A.U. + Total dipole 0.8531186706 A.U. - Dipole moment 2.1684277580 Debye(s) + Dipole moment 2.1684277578 Debye(s) DMX 0.0000000181 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1684277580 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.1684277578 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1684277580 DEBYE(S) + Total dipole 2.1684277578 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -214548,8 +215428,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -214563,7 +215443,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 121.3s + Forming initial guess at 235.1s Loading old vectors from job with title : @@ -214571,7 +215451,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 121.3s + Starting SCF solution at 235.1s @@ -214586,55 +215466,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9329588414 4.75D-02 2.20D-02 113.6 - 2 -75.9331381472 1.60D-03 1.04D-03 113.7 - 3 -75.9331386890 1.26D-06 7.35D-07 113.7 - 4 -75.9331386890 3.07D-08 1.33D-08 113.7 + 1 -75.9329588414 4.75D-02 2.20D-02 230.9 + 2 -75.9331381472 1.60D-03 1.04D-03 231.0 + 3 -75.9331386891 1.26D-06 7.35D-07 231.1 + 4 -75.9331386891 3.07D-08 1.33D-08 231.2 Final RHF results ------------------ - Total SCF energy = -75.933138689042 - One-electron energy = -119.915510120450 - Two-electron energy = 36.513414238348 - Nuclear repulsion energy = 7.468957193061 + Total SCF energy = -75.933138689063 + One-electron energy = -119.915510121244 + Two-electron energy = 36.513414238734 + Nuclear repulsion energy = 7.468957193447 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5879 - 2 -1.2490 - 3 -0.6180 - 4 -0.5075 - 5 -0.4819 - 6 0.1454 - 7 0.2439 - 8 0.9249 - 9 0.9853 - 10 1.1484 - 11 1.1730 - 12 1.3571 - 13 1.3929 - 14 2.0741 - 15 2.0950 + 1 -20.5879 + 2 -1.2490 + 3 -0.6180 + 4 -0.5075 + 5 -0.4819 + 6 0.1454 + 7 0.2439 + 8 0.9249 + 9 0.9853 + 10 1.1484 + 11 1.1730 + 12 1.3571 + 13 1.3929 + 14 2.0741 + 15 2.0950 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.249026D+00 - MO Center= -1.4D-08, -4.0D-15, 1.9D-02, r^2= 5.4D-01 + MO Center= -1.4D-08, 3.1D-15, 1.9D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.506486 1 O s 2 0.488361 1 O s 1 -0.217189 1 O s Vector 3 Occ=2.000000D+00 E=-6.179980D-01 - MO Center= -9.9D-10, 1.3D-14, -1.2D-01, r^2= 1.0D+00 + MO Center= -9.9D-10, 2.1D-15, -1.2D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.467102 1 O px 7 0.330382 1 O px @@ -214642,52 +215522,52 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.157872 2 H s 19 0.157872 3 H s Vector 4 Occ=2.000000D+00 E=-5.075324D-01 - MO Center= 2.6D-08, 9.7D-14, 7.8D-02, r^2= 8.5D-01 + MO Center= 2.6D-08, -2.7D-14, 7.8D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.546492 1 O pz 9 0.422873 1 O pz 6 0.254773 1 O s Vector 5 Occ=2.000000D+00 E=-4.818535D-01 - MO Center= -2.9D-09, -5.6D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -2.9D-09, 3.5D-14, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645703 1 O py 8 0.505300 1 O py Vector 6 Occ=0.000000D+00 E= 1.453872D-01 - MO Center= 1.5D-07, -2.8D-14, -4.9D-01, r^2= 2.6D+00 + MO Center= 1.5D-07, 7.8D-15, -4.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.976604 1 O s 19 -0.838757 3 H s - 17 -0.838756 2 H s 9 -0.455613 1 O pz + 6 0.976604 1 O s 17 -0.838756 2 H s + 19 -0.838757 3 H s 9 -0.455613 1 O pz 5 -0.274727 1 O pz Vector 7 Occ=0.000000D+00 E= 2.439221D-01 - MO Center= -1.6D-07, 2.0D-16, -5.0D-01, r^2= 2.7D+00 + MO Center= -1.6D-07, -2.9D-16, -5.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.017389 2 H s 19 -1.017389 3 H s 7 0.765338 1 O px 3 0.385157 1 O px Vector 8 Occ=0.000000D+00 E= 9.248892D-01 - MO Center= 3.2D-07, 2.0D-14, -5.3D-01, r^2= 1.9D+00 + MO Center= 3.2D-07, -2.4D-14, -5.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.829798 3 H s 16 0.829797 2 H s - 19 -0.750364 3 H s 17 -0.750363 2 H s + 16 0.829797 2 H s 18 0.829798 3 H s + 17 -0.750363 2 H s 19 -0.750364 3 H s 6 0.592928 1 O s 2 -0.262108 1 O s 5 0.240855 1 O pz 13 -0.153677 1 O dyy Vector 9 Occ=0.000000D+00 E= 9.853088D-01 - MO Center= -2.5D-07, 3.7D-17, -3.5D-01, r^2= 2.1D+00 + MO Center= -2.5D-07, 7.5D-17, -3.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.835364 2 H s 18 -0.835364 3 H s - 17 -0.833280 2 H s 19 0.833279 3 H s - 12 0.335086 1 O dxz 3 0.334271 1 O px + 16 0.835364 2 H s 17 -0.833280 2 H s + 18 -0.835364 3 H s 19 0.833279 3 H s + 3 0.334271 1 O px 12 0.335086 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.148356D+00 - MO Center= 9.0D-09, 2.3D-13, 6.1D-01, r^2= 1.1D+00 + MO Center= 9.0D-09, -2.2D-13, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.017051 1 O s 2 -1.006168 1 O s @@ -214697,38 +215577,38 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.269436 3 H s Vector 11 Occ=0.000000D+00 E= 1.172994D+00 - MO Center= -2.2D-09, -2.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.2D-09, 2.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039294 1 O py 4 -0.958702 1 O py Vector 12 Occ=0.000000D+00 E= 1.357133D+00 - MO Center= -4.8D-09, 2.4D-14, -4.2D-01, r^2= 1.2D+00 + MO Center= -4.8D-09, 2.6D-14, -4.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.669310 1 O s 2 -1.196945 1 O s 9 -1.022483 1 O pz 5 0.666987 1 O pz 10 -0.565143 1 O dxx 17 -0.512441 2 H s 19 -0.512441 3 H s 15 -0.338604 1 O dzz - 13 -0.285623 1 O dyy 18 -0.228418 3 H s + 13 -0.285623 1 O dyy 16 -0.228418 2 H s Vector 13 Occ=0.000000D+00 E= 1.392929D+00 - MO Center= -1.8D-08, -4.3D-16, 2.7D-01, r^2= 1.2D+00 + MO Center= -1.8D-08, -1.3D-15, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.489260 1 O px 3 -0.962366 1 O px 17 0.441408 2 H s 19 -0.441408 3 H s - 12 0.300515 1 O dxz 18 -0.199936 3 H s - 16 0.199936 2 H s + 12 0.300515 1 O dxz 16 0.199936 2 H s + 18 -0.199936 3 H s Vector 14 Occ=0.000000D+00 E= 2.074129D+00 - MO Center= -6.0D-10, -1.2D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -6.0D-10, -1.1D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.094983D+00 - MO Center= -1.2D-09, 1.1D-14, 1.5D-01, r^2= 6.2D-01 + MO Center= -1.2D-09, -1.1D-15, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.007719 1 O dzz 13 -0.571441 1 O dyy @@ -214741,9 +215621,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.316728145246 0.000000000000 0.000000167338 - 0.000000000000 9.643373806128 0.000000000000 - 0.000000167338 0.000000000000 7.326645660882 + 2.316728144348 0.000000000000 0.000000167344 + 0.000000000000 9.643373805179 0.000000000000 + 0.000000167344 0.000000000000 7.326645660830 Mulliken analysis of the total density -------------------------------------- @@ -214762,12 +215642,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.812285 0.000000 -0.047610 2 2 0 0 -2.094445 0.000000 7.269760 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.687319 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.797855 0.000000 2.070966 @@ -214784,19 +215664,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8122854691 A.U. + Dipole moment 0.8122854690 A.U. DMX 0.0000000093 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8122854691 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.8122854690 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8122854691 A.U. + Total dipole 0.8122854690 A.U. - Dipole moment 2.0646393278 Debye(s) + Dipole moment 2.0646393276 Debye(s) DMX 0.0000000236 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0646393278 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -2.0646393276 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0646393278 DEBYE(S) + Total dipole 2.0646393276 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -214814,8 +215694,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -214829,7 +215709,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 121.4s + Forming initial guess at 235.4s Loading old vectors from job with title : @@ -214837,7 +215717,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 121.4s + Starting SCF solution at 235.4s @@ -214852,55 +215732,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9256117203 4.88D-02 2.18D-02 113.8 - 2 -75.9257968290 1.85D-03 1.13D-03 113.8 - 3 -75.9257975809 1.81D-06 1.10D-06 113.8 - 4 -75.9257975809 3.04D-08 1.38D-08 113.9 + 1 -75.9256117204 4.88D-02 2.18D-02 231.2 + 2 -75.9257968290 1.85D-03 1.13D-03 231.3 + 3 -75.9257975809 1.81D-06 1.10D-06 231.4 + 4 -75.9257975809 3.04D-08 1.38D-08 231.4 Final RHF results ------------------ - Total SCF energy = -75.925797580890 - One-electron energy = -119.874823026154 - Two-electron energy = 36.514588376048 - Nuclear repulsion energy = 7.434437069215 + Total SCF energy = -75.925797580920 + One-electron energy = -119.874823027165 + Two-electron energy = 36.514588376529 + Nuclear repulsion energy = 7.434437069715 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5833 - 2 -1.2439 - 3 -0.6196 - 4 -0.4978 - 5 -0.4781 - 6 0.1391 - 7 0.2460 - 8 0.9090 - 9 0.9967 - 10 1.1548 - 11 1.1758 - 12 1.3370 - 13 1.4129 - 14 2.0744 - 15 2.1055 + 1 -20.5833 + 2 -1.2439 + 3 -0.6196 + 4 -0.4978 + 5 -0.4781 + 6 0.1391 + 7 0.2460 + 8 0.9090 + 9 0.9967 + 10 1.1548 + 11 1.1758 + 12 1.3370 + 13 1.4129 + 14 2.0744 + 15 2.1055 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.243932D+00 - MO Center= -1.5D-08, -2.9D-15, 2.2D-02, r^2= 5.4D-01 + MO Center= -1.5D-08, 2.6D-15, 2.2D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.507094 1 O s 2 0.488225 1 O s 1 -0.217295 1 O s Vector 3 Occ=2.000000D+00 E=-6.196347D-01 - MO Center= 1.2D-09, 1.3D-14, -1.1D-01, r^2= 1.0D+00 + MO Center= 1.2D-09, 2.1D-15, -1.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.463615 1 O px 7 0.329862 1 O px @@ -214908,44 +215788,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.156087 2 H s 19 0.156087 3 H s Vector 4 Occ=2.000000D+00 E=-4.978256D-01 - MO Center= 2.4D-08, 1.2D-13, 8.3D-02, r^2= 8.4D-01 + MO Center= 2.4D-08, -3.5D-14, 8.3D-02, r^2= 8.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.552700 1 O pz 9 0.431384 1 O pz 6 0.247474 1 O s Vector 5 Occ=2.000000D+00 E=-4.781071D-01 - MO Center= -3.0D-09, -8.3D-14, 1.0D-01, r^2= 6.0D-01 + MO Center= -3.0D-09, 4.5D-14, 1.0D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644593 1 O py 8 0.506527 1 O py Vector 6 Occ=0.000000D+00 E= 1.390948D-01 - MO Center= 1.5D-07, -2.7D-14, -4.5D-01, r^2= 2.7D+00 + MO Center= 1.5D-07, 7.7D-15, -4.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.970911 1 O s 19 -0.829830 3 H s - 17 -0.829830 2 H s 9 -0.430648 1 O pz + 6 0.970911 1 O s 17 -0.829830 2 H s + 19 -0.829830 3 H s 9 -0.430648 1 O pz 5 -0.266014 1 O pz Vector 7 Occ=0.000000D+00 E= 2.459940D-01 - MO Center= -1.7D-07, 2.9D-16, -4.7D-01, r^2= 2.8D+00 + MO Center= -1.7D-07, -3.0D-16, -4.7D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.018025 2 H s 19 -1.018025 3 H s 7 0.778012 1 O px 3 0.384419 1 O px Vector 8 Occ=0.000000D+00 E= 9.090334D-01 - MO Center= 2.4D-07, 2.2D-14, -4.9D-01, r^2= 2.0D+00 + MO Center= 2.4D-07, -2.6D-14, -4.9D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.830159 3 H s 16 0.830159 2 H s - 19 -0.752751 3 H s 17 -0.752751 2 H s + 16 0.830159 2 H s 18 0.830159 3 H s + 17 -0.752751 2 H s 19 -0.752751 3 H s 6 0.524149 1 O s 2 -0.220844 1 O s 5 0.209360 1 O pz Vector 9 Occ=0.000000D+00 E= 9.966936D-01 - MO Center= -1.7D-07, 5.0D-17, -3.3D-01, r^2= 2.1D+00 + MO Center= -1.7D-07, 7.4D-17, -3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.833092 2 H s 18 -0.833091 3 H s @@ -214953,7 +215833,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.373308 1 O px 12 0.323437 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.154756D+00 - MO Center= 9.0D-09, 3.0D-13, 6.0D-01, r^2= 1.1D+00 + MO Center= 9.0D-09, -2.6D-13, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.986298 1 O s 2 -0.988457 1 O s @@ -214963,38 +215843,38 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.274946 3 H s Vector 11 Occ=0.000000D+00 E= 1.175828D+00 - MO Center= -2.3D-09, -3.6D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.3D-09, 2.4D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038731 1 O py 4 -0.959448 1 O py Vector 12 Occ=0.000000D+00 E= 1.336987D+00 - MO Center= -8.6D-09, 2.3D-14, -4.3D-01, r^2= 1.2D+00 + MO Center= -8.6D-09, 3.3D-14, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.689578 1 O s 2 -1.215682 1 O s 9 -0.973522 1 O pz 5 0.660436 1 O pz 10 -0.555828 1 O dxx 17 -0.526854 2 H s 19 -0.526854 3 H s 15 -0.342815 1 O dzz - 13 -0.310795 1 O dyy 18 -0.185552 3 H s + 13 -0.310795 1 O dyy 16 -0.185552 2 H s Vector 13 Occ=0.000000D+00 E= 1.412937D+00 - MO Center= -1.4D-08, -4.0D-16, 2.9D-01, r^2= 1.2D+00 + MO Center= -1.4D-08, -1.0D-15, 2.9D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.508301 1 O px 3 -0.950362 1 O px 17 0.420295 2 H s 19 -0.420295 3 H s - 12 0.339059 1 O dxz 18 -0.239461 3 H s - 16 0.239461 2 H s + 12 0.339059 1 O dxz 16 0.239461 2 H s + 18 -0.239461 3 H s Vector 14 Occ=0.000000D+00 E= 2.074368D+00 - MO Center= -7.7D-10, -1.2D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -7.7D-10, -1.9D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.105488D+00 - MO Center= -1.3D-09, 1.3D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.3D-09, -1.9D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.995488 1 O dzz 13 -0.634173 1 O dyy @@ -215007,9 +215887,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.991381753831 0.000000000000 0.000000169112 - 0.000000000000 9.759141414830 0.000000000000 - 0.000000169112 0.000000000000 7.767759660999 + 1.991381753019 0.000000000000 0.000000169118 + 0.000000000000 9.759141413560 0.000000000000 + 0.000000169118 0.000000000000 7.767759660540 Mulliken analysis of the total density -------------------------------------- @@ -215028,12 +215908,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 0 0 0 0 0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.769289 0.000000 0.025414 2 2 0 0 -1.838871 0.000000 7.707449 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.695153 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.931928 0.000000 1.780002 @@ -215052,17 +215932,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7692893730 A.U. DMX 0.0000000117 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7692893730 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7692893730 A.U. - Dipole moment 1.9553533264 Debye(s) + Dipole moment 1.9553533262 Debye(s) DMX 0.0000000298 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9553533264 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.9553533262 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9553533264 DEBYE(S) + Total dipole 1.9553533262 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -215080,8 +215960,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -215095,7 +215975,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 121.6s + Forming initial guess at 235.7s Loading old vectors from job with title : @@ -215103,7 +215983,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 121.6s + Starting SCF solution at 235.7s @@ -215118,100 +215998,100 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9161735552 5.07D-02 2.21D-02 113.9 - 2 -75.9163734299 2.00D-03 1.23D-03 113.9 - 3 -75.9163743576 1.97D-06 1.19D-06 114.0 - 4 -75.9163743576 2.95D-08 1.14D-08 114.0 + 1 -75.9161735553 5.07D-02 2.21D-02 231.5 + 2 -75.9163734299 2.00D-03 1.23D-03 231.6 + 3 -75.9163743577 1.97D-06 1.19D-06 231.7 + 4 -75.9163743577 2.95D-08 1.14D-08 231.7 Final RHF results ------------------ - Total SCF energy = -75.916374357614 - One-electron energy = -119.809419046324 - Two-electron energy = 36.506759249346 - Nuclear repulsion energy = 7.386285439364 + Total SCF energy = -75.916374357654 + One-electron energy = -119.809419047558 + Two-electron energy = 36.506759249924 + Nuclear repulsion energy = 7.386285439980 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5786 - 2 -1.2380 - 3 -0.6194 - 4 -0.4880 - 5 -0.4740 - 6 0.1313 - 7 0.2473 - 8 0.8940 - 9 1.0057 - 10 1.1611 - 11 1.1789 - 12 1.3191 - 13 1.4362 - 14 2.0755 - 15 2.1152 + 1 -20.5786 + 2 -1.2380 + 3 -0.6194 + 4 -0.4880 + 5 -0.4740 + 6 0.1313 + 7 0.2473 + 8 0.8940 + 9 1.0057 + 10 1.1611 + 11 1.1789 + 12 1.3191 + 13 1.4362 + 14 2.0755 + 15 2.1152 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.238032D+00 - MO Center= -1.5D-08, -9.8D-16, 2.5D-02, r^2= 5.4D-01 + MO Center= -1.5D-08, 1.8D-15, 2.5D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.508128 1 O s 2 0.488045 1 O s 1 -0.217431 1 O s Vector 3 Occ=2.000000D+00 E=-6.193839D-01 - MO Center= 2.9D-09, 1.3D-14, -9.8D-02, r^2= 1.1D+00 + MO Center= 2.9D-09, 2.1D-15, -9.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459904 1 O px 7 0.329825 1 O px 16 -0.212208 2 H s 18 0.212208 3 H s - 19 0.155418 3 H s 17 -0.155418 2 H s + 17 -0.155418 2 H s 19 0.155418 3 H s Vector 4 Occ=2.000000D+00 E=-4.880034D-01 - MO Center= 2.3D-08, 1.6D-13, 8.6D-02, r^2= 8.3D-01 + MO Center= 2.3D-08, -4.9D-14, 8.6D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.558790 1 O pz 9 0.440024 1 O pz 6 0.238943 1 O s Vector 5 Occ=2.000000D+00 E=-4.739800D-01 - MO Center= -3.1D-09, -1.3D-13, 9.7D-02, r^2= 6.0D-01 + MO Center= -3.1D-09, 6.2D-14, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643469 1 O py 8 0.507769 1 O py Vector 6 Occ=0.000000D+00 E= 1.312988D-01 - MO Center= 1.5D-07, -2.6D-14, -4.0D-01, r^2= 2.7D+00 + MO Center= 1.5D-07, 7.5D-15, -4.0D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.960149 1 O s 19 -0.817694 3 H s - 17 -0.817694 2 H s 9 -0.404425 1 O pz + 6 0.960149 1 O s 17 -0.817694 2 H s + 19 -0.817694 3 H s 9 -0.404425 1 O pz 5 -0.256901 1 O pz Vector 7 Occ=0.000000D+00 E= 2.473324D-01 - MO Center= -1.7D-07, 4.3D-16, -4.3D-01, r^2= 2.9D+00 + MO Center= -1.7D-07, -3.7D-16, -4.3D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.016714 2 H s 19 -1.016713 3 H s 7 0.789120 1 O px 3 0.384009 1 O px Vector 8 Occ=0.000000D+00 E= 8.939552D-01 - MO Center= 2.1D-07, 2.6D-14, -4.5D-01, r^2= 2.1D+00 + MO Center= 2.1D-07, -2.8D-14, -4.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.828742 3 H s 16 0.828742 2 H s - 19 -0.758490 3 H s 17 -0.758490 2 H s + 16 0.828742 2 H s 18 0.828742 3 H s + 17 -0.758490 2 H s 19 -0.758490 3 H s 6 0.470804 1 O s 2 -0.185316 1 O s 5 0.180648 1 O pz 10 0.160177 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.005685D+00 - MO Center= -1.3D-07, 8.2D-17, -3.0D-01, r^2= 2.1D+00 + MO Center= -1.3D-07, 8.1D-17, -3.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.829656 2 H s 18 -0.829656 3 H s @@ -215219,7 +216099,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 0.411008 1 O px 12 0.306306 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.161112D+00 - MO Center= 8.6D-09, 4.3D-13, 6.0D-01, r^2= 1.1D+00 + MO Center= 8.6D-09, -3.2D-13, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.955435 1 O s 2 -0.971079 1 O s @@ -215229,13 +216109,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.279271 3 H s Vector 11 Occ=0.000000D+00 E= 1.178941D+00 - MO Center= -2.4D-09, -4.8D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.4D-09, 3.0D-13, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038158 1 O py 4 -0.960202 1 O py Vector 12 Occ=0.000000D+00 E= 1.319143D+00 - MO Center= -1.1D-08, 1.7D-14, -4.3D-01, r^2= 1.2D+00 + MO Center= -1.1D-08, 4.2D-14, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.697926 1 O s 2 -1.229768 1 O s @@ -215245,22 +216125,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.331231 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.436243D+00 - MO Center= -1.1D-08, 8.4D-17, 2.9D-01, r^2= 1.1D+00 + MO Center= -1.1D-08, -1.3D-15, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.523981 1 O px 3 -0.936888 1 O px 17 0.396696 2 H s 19 -0.396696 3 H s - 12 0.377328 1 O dxz 18 -0.281087 3 H s - 16 0.281087 2 H s + 12 0.377328 1 O dxz 16 0.281087 2 H s + 18 -0.281087 3 H s Vector 14 Occ=0.000000D+00 E= 2.075473D+00 - MO Center= -9.2D-10, -1.3D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -9.2D-10, -1.5D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.115227D+00 - MO Center= -1.5D-09, 1.5D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.5D-09, -2.7D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.979619 1 O dzz 13 -0.686006 1 O dyy @@ -215273,9 +216153,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.690640497861 0.000000000000 0.000000170749 - 0.000000000000 9.912407884765 0.000000000000 - 0.000000170749 0.000000000000 8.221767386903 + 1.690640497132 0.000000000000 0.000000170755 + 0.000000000000 9.912407883146 0.000000000000 + 0.000000170755 0.000000000000 8.221767386014 Mulliken analysis of the total density -------------------------------------- @@ -215291,15 +216171,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.723958 0.000000 0.098438 2 2 0 0 -1.575731 0.000000 8.157932 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.706588 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.060404 0.000000 1.512098 @@ -215318,17 +216198,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Dipole moment 0.7239581516 A.U. DMX 0.0000000145 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 DMZ -0.7239581516 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. Total dipole 0.7239581516 A.U. - Dipole moment 1.8401319836 Debye(s) + Dipole moment 1.8401319834 Debye(s) DMX 0.0000000368 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8401319836 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.8401319834 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8401319836 DEBYE(S) + Total dipole 1.8401319834 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -215346,8 +216226,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -215361,7 +216241,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 121.7s + Forming initial guess at 235.9s Loading old vectors from job with title : @@ -215369,7 +216249,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 121.7s + Starting SCF solution at 235.9s @@ -215384,101 +216264,101 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9048300585 5.29D-02 2.26D-02 114.0 - 2 -75.9050522877 2.25D-03 1.34D-03 114.1 - 3 -75.9050534818 2.72D-06 1.47D-06 114.1 - 4 -75.9050534818 3.86D-08 2.34D-08 114.1 + 1 -75.9048300585 5.29D-02 2.26D-02 231.8 + 2 -75.9050522877 2.25D-03 1.34D-03 231.8 + 3 -75.9050534818 2.72D-06 1.47D-06 231.9 + 4 -75.9050534818 3.86D-08 2.34D-08 232.0 Final RHF results ------------------ - Total SCF energy = -75.905053481782 - One-electron energy = -119.720989560420 - Two-electron energy = 36.490747615389 - Nuclear repulsion energy = 7.325188463249 + Total SCF energy = -75.905053481813 + One-electron energy = -119.720989561713 + Two-electron energy = 36.490747616033 + Nuclear repulsion energy = 7.325188463867 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5736 - 2 -1.2313 - 3 -0.6172 - 4 -0.4782 - 5 -0.4694 - 6 0.1221 - 7 0.2480 - 8 0.8804 - 9 1.0117 - 10 1.1674 - 11 1.1824 - 12 1.3033 - 13 1.4628 - 14 2.0775 - 15 2.1242 + 1 -20.5736 + 2 -1.2313 + 3 -0.6172 + 4 -0.4782 + 5 -0.4694 + 6 0.1221 + 7 0.2480 + 8 0.8804 + 9 1.0117 + 10 1.1674 + 11 1.1824 + 12 1.3033 + 13 1.4628 + 14 2.0775 + 15 2.1242 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.231337D+00 - MO Center= -1.5D-08, 2.5D-15, 2.9D-02, r^2= 5.4D-01 + MO Center= -1.5D-08, 4.6D-16, 2.9D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.509583 1 O s 2 0.487805 1 O s 1 -0.217595 1 O s Vector 3 Occ=2.000000D+00 E=-6.172174D-01 - MO Center= 4.2D-09, 1.3D-14, -8.8D-02, r^2= 1.1D+00 + MO Center= 4.2D-09, 2.1D-15, -8.8D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.455876 1 O px 7 0.330142 1 O px 16 -0.212094 2 H s 18 0.212094 3 H s - 19 0.155915 3 H s 17 -0.155915 2 H s + 17 -0.155915 2 H s 19 0.155915 3 H s Vector 4 Occ=2.000000D+00 E=-4.781915D-01 - MO Center= 2.1D-08, 2.5D-13, 8.8D-02, r^2= 8.2D-01 + MO Center= 2.1D-08, -8.1D-14, 8.8D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.564848 1 O pz 9 0.448757 1 O pz 6 0.229072 1 O s Vector 5 Occ=2.000000D+00 E=-4.694439D-01 - MO Center= -3.2D-09, -2.4D-13, 9.2D-02, r^2= 6.0D-01 + MO Center= -3.2D-09, 1.0D-13, 9.2D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642322 1 O py 8 0.509035 1 O py Vector 6 Occ=0.000000D+00 E= 1.221037D-01 - MO Center= 1.5D-07, -2.6D-14, -3.6D-01, r^2= 2.7D+00 + MO Center= 1.5D-07, 7.5D-15, -3.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.944885 1 O s 19 -0.802984 3 H s - 17 -0.802984 2 H s 9 -0.377115 1 O pz - 5 -0.247143 1 O pz 18 -0.154829 3 H s - 16 -0.154829 2 H s + 6 0.944885 1 O s 17 -0.802984 2 H s + 19 -0.802984 3 H s 9 -0.377115 1 O pz + 5 -0.247143 1 O pz 16 -0.154829 2 H s + 18 -0.154829 3 H s Vector 7 Occ=0.000000D+00 E= 2.480048D-01 - MO Center= -1.6D-07, 7.2D-16, -4.0D-01, r^2= 3.0D+00 + MO Center= -1.6D-07, -4.8D-16, -4.0D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.013253 2 H s 19 -1.013253 3 H s 7 0.798600 1 O px 3 0.384039 1 O px Vector 8 Occ=0.000000D+00 E= 8.804387D-01 - MO Center= 1.9D-07, 3.5D-14, -4.1D-01, r^2= 2.2D+00 + MO Center= 1.9D-07, -3.2D-14, -4.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.826443 3 H s 16 0.826443 2 H s - 19 -0.767237 3 H s 17 -0.767237 2 H s + 16 0.826443 2 H s 18 0.826443 3 H s + 17 -0.767237 2 H s 19 -0.767237 3 H s 6 0.432790 1 O s 10 0.174437 1 O dxx 2 -0.156059 1 O s 5 0.155043 1 O pz Vector 9 Occ=0.000000D+00 E= 1.011687D+00 - MO Center= -1.1D-07, 1.1D-16, -2.8D-01, r^2= 2.1D+00 + MO Center= -1.1D-07, 7.9D-17, -2.8D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.825429 2 H s 18 -0.825429 3 H s @@ -215487,48 +216367,48 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 -0.190069 1 O px Vector 10 Occ=0.000000D+00 E= 1.167409D+00 - MO Center= 7.7D-09, 6.6D-13, 5.9D-01, r^2= 1.1D+00 + MO Center= 7.7D-09, -4.3D-13, 5.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.926176 1 O s 2 -0.954865 1 O s 5 -0.727476 1 O pz 9 0.696631 1 O pz - 15 -0.339163 1 O dzz 13 -0.329877 1 O dyy - 10 -0.329875 1 O dxx 17 -0.282737 2 H s + 15 -0.339163 1 O dzz 10 -0.329875 1 O dxx + 13 -0.329877 1 O dyy 17 -0.282737 2 H s 19 -0.282737 3 H s Vector 11 Occ=0.000000D+00 E= 1.182366D+00 - MO Center= -2.4D-09, -6.9D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -2.4D-09, 3.9D-13, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037570 1 O py 4 -0.960969 1 O py Vector 12 Occ=0.000000D+00 E= 1.303318D+00 - MO Center= -1.4D-08, -4.4D-15, -4.4D-01, r^2= 1.2D+00 + MO Center= -1.4D-08, 5.7D-14, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.695343 1 O s 2 -1.239381 1 O s 9 -0.879912 1 O pz 5 0.642801 1 O pz - 17 -0.536094 2 H s 19 -0.536094 3 H s - 10 -0.535393 1 O dxx 15 -0.356043 1 O dzz + 10 -0.535393 1 O dxx 17 -0.536094 2 H s + 19 -0.536094 3 H s 15 -0.356043 1 O dzz 13 -0.347469 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.462767D+00 - MO Center= -7.5D-09, 5.1D-16, 3.0D-01, r^2= 1.1D+00 + MO Center= -7.5D-09, -1.7D-15, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.536183 1 O px 3 -0.923388 1 O px 12 0.412237 1 O dxz 17 0.371871 2 H s - 19 -0.371871 3 H s 18 -0.323043 3 H s - 16 0.323043 2 H s + 19 -0.371871 3 H s 16 0.323043 2 H s + 18 -0.323043 3 H s Vector 14 Occ=0.000000D+00 E= 2.077507D+00 - MO Center= -1.0D-09, -1.3D-14, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.0D-09, -1.1D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.124230D+00 - MO Center= -1.7D-09, 2.0D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.7D-09, -4.3D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.962330 1 O dzz 13 -0.727955 1 O dyy @@ -215541,9 +216421,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.414504377337 0.000000000000 0.000000172251 - 0.000000000000 10.103173215932 0.000000000000 - 0.000000172251 0.000000000000 8.688668838595 + 1.414504376236 0.000000000000 0.000000172256 + 0.000000000000 10.103173214297 0.000000000000 + 0.000000172256 0.000000000000 8.688668838061 Mulliken analysis of the total density -------------------------------------- @@ -215559,15 +216439,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.676115 0.000000 0.171462 2 2 0 0 -1.303710 0.000000 8.621208 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.721390 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.182852 0.000000 1.267253 @@ -215584,19 +216464,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6761153641 A.U. + Dipole moment 0.6761153640 A.U. DMX 0.0000000175 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6761153641 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6761153640 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6761153641 A.U. + Total dipole 0.6761153640 A.U. - Dipole moment 1.7185268283 Debye(s) + Dipole moment 1.7185268279 Debye(s) DMX 0.0000000444 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7185268283 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.7185268279 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7185268283 DEBYE(S) + Total dipole 1.7185268279 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -215614,8 +216494,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -215629,7 +216509,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 121.9s + Forming initial guess at 236.2s Loading old vectors from job with title : @@ -215637,7 +216517,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 121.9s + Starting SCF solution at 236.2s @@ -215652,109 +216532,109 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8917893608 5.53D-02 2.29D-02 114.2 - 2 -75.8920403157 2.57D-03 1.50D-03 114.2 - 3 -75.8920419078 4.08D-06 2.08D-06 114.3 - 4 -75.8920419078 7.11D-08 4.26D-08 114.3 + 1 -75.8917893609 5.53D-02 2.29D-02 232.1 + 2 -75.8920403157 2.57D-03 1.50D-03 232.1 + 3 -75.8920419078 4.08D-06 2.08D-06 232.2 + 4 -75.8920419078 7.11D-08 4.26D-08 232.3 Final RHF results ------------------ - Total SCF energy = -75.892041907766 - One-electron energy = -119.611557184942 - Two-electron energy = 36.467478578855 - Nuclear repulsion energy = 7.252036698321 + Total SCF energy = -75.892041907805 + One-electron energy = -119.611557186425 + Two-electron energy = 36.467478579585 + Nuclear repulsion energy = 7.252036699035 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5683 - 2 -1.2239 - 3 -0.6132 - 4 -0.4685 - 5 -0.4645 - 6 0.1117 - 7 0.2481 - 8 0.8690 - 9 1.0144 - 10 1.1736 - 11 1.1861 - 12 1.2892 - 13 1.4920 - 14 2.0805 - 15 2.1326 + 1 -20.5683 + 2 -1.2239 + 3 -0.6132 + 4 -0.4685 + 5 -0.4645 + 6 0.1117 + 7 0.2481 + 8 0.8690 + 9 1.0144 + 10 1.1736 + 11 1.1861 + 12 1.2892 + 13 1.4920 + 14 2.0805 + 15 2.1326 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.223875D+00 - MO Center= -1.5D-08, 1.3D-14, 3.2D-02, r^2= 5.4D-01 + MO Center= -1.5D-08, -3.3D-15, 3.2D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.511450 1 O s 2 0.487493 1 O s 1 -0.217785 1 O s Vector 3 Occ=2.000000D+00 E=-6.131521D-01 - MO Center= 5.3D-09, 1.3D-14, -7.7D-02, r^2= 1.1D+00 + MO Center= 5.3D-09, 2.1D-15, -7.7D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.451449 1 O px 7 0.330661 1 O px 16 -0.211773 2 H s 18 0.211773 3 H s - 19 0.157626 3 H s 17 -0.157626 2 H s + 17 -0.157626 2 H s 19 0.157626 3 H s Vector 4 Occ=2.000000D+00 E=-4.685144D-01 - MO Center= 2.0D-08, 6.4D-13, 8.9D-02, r^2= 8.1D-01 + MO Center= 2.0D-08, -2.2D-13, 8.9D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.570952 1 O pz 9 0.457531 1 O pz 6 0.217754 1 O s Vector 5 Occ=2.000000D+00 E=-4.644760D-01 - MO Center= -3.3D-09, -6.7D-13, 8.8D-02, r^2= 6.0D-01 + MO Center= -3.3D-09, 2.5D-13, 8.8D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.641143 1 O py 8 0.510334 1 O py Vector 6 Occ=0.000000D+00 E= 1.116545D-01 - MO Center= 1.5D-07, -2.9D-14, -3.2D-01, r^2= 2.8D+00 + MO Center= 1.5D-07, 8.9D-15, -3.2D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.925776 1 O s 19 -0.786412 3 H s - 17 -0.786412 2 H s 9 -0.348870 1 O pz - 5 -0.236495 1 O pz 18 -0.165293 3 H s - 16 -0.165293 2 H s + 6 0.925776 1 O s 17 -0.786412 2 H s + 19 -0.786412 3 H s 9 -0.348870 1 O pz + 5 -0.236495 1 O pz 16 -0.165293 2 H s + 18 -0.165293 3 H s Vector 7 Occ=0.000000D+00 E= 2.480804D-01 - MO Center= -1.6D-07, 1.6D-15, -3.6D-01, r^2= 3.0D+00 + MO Center= -1.6D-07, -7.9D-16, -3.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.007490 2 H s 19 -1.007490 3 H s 7 0.806403 1 O px 3 0.384593 1 O px Vector 8 Occ=0.000000D+00 E= 8.690050D-01 - MO Center= 1.7D-07, 6.9D-14, -3.7D-01, r^2= 2.3D+00 + MO Center= 1.8D-07, -4.5D-14, -3.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.824040 3 H s 16 0.824039 2 H s - 19 -0.778337 3 H s 17 -0.778337 2 H s + 16 0.824039 2 H s 18 0.824040 3 H s + 17 -0.778337 2 H s 19 -0.778337 3 H s 6 0.408695 1 O s 10 0.185455 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.014380D+00 - MO Center= -9.5D-08, 2.0D-16, -2.5D-01, r^2= 2.2D+00 + MO Center= -9.5D-08, 5.3D-17, -2.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.821037 2 H s 18 -0.821037 3 H s - 17 -0.820949 2 H s 19 0.820949 3 H s + 16 0.821037 2 H s 17 -0.820949 2 H s + 18 -0.821037 3 H s 19 0.820949 3 H s 3 0.473226 1 O px 12 0.257566 1 O dxz 7 -0.233268 1 O px Vector 10 Occ=0.000000D+00 E= 1.173635D+00 - MO Center= 6.6D-09, 1.4D-12, 5.9D-01, r^2= 1.1D+00 + MO Center= 6.6D-09, -7.1D-13, 5.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.900810 1 O s 2 -0.940946 1 O s @@ -215764,13 +216644,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.285756 3 H s Vector 11 Occ=0.000000D+00 E= 1.186133D+00 - MO Center= -2.5D-09, -1.3D-12, 9.6D-02, r^2= 1.1D+00 + MO Center= -2.5D-09, 6.3D-13, 9.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036963 1 O py 4 -0.961755 1 O py Vector 12 Occ=0.000000D+00 E= 1.289239D+00 - MO Center= -1.5D-08, -9.3D-14, -4.4D-01, r^2= 1.3D+00 + MO Center= -1.5D-08, 9.7D-14, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.682229 1 O s 2 -1.244490 1 O s @@ -215780,22 +216660,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.359981 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.492002D+00 - MO Center= -3.8D-09, 2.6D-15, 3.0D-01, r^2= 1.1D+00 + MO Center= -3.8D-09, -2.4D-15, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.545393 1 O px 3 -0.911676 1 O px - 12 0.440283 1 O dxz 18 -0.363669 3 H s - 16 0.363669 2 H s 17 0.347063 2 H s + 12 0.440283 1 O dxz 16 0.363669 2 H s + 18 -0.363669 3 H s 17 0.347063 2 H s 19 -0.347063 3 H s Vector 14 Occ=0.000000D+00 E= 2.080508D+00 - MO Center= -1.2D-09, -1.4D-14, 9.8D-02, r^2= 6.1D-01 + MO Center= -1.2D-09, -8.8D-16, 9.8D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.132629D+00 - MO Center= -1.8D-09, 3.0D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.8D-09, -8.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.945219 1 O dzz 13 -0.761405 1 O dyy @@ -215808,9 +216688,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.162973392257 0.000000000000 0.000000173615 - 0.000000000000 10.331437408331 0.000000000000 - 0.000000173615 0.000000000000 9.168464016074 + 1.162973391275 0.000000000000 0.000000173621 + 0.000000000000 10.331437406359 0.000000000000 + 0.000000173621 0.000000000000 9.168464015084 Mulliken analysis of the total density -------------------------------------- @@ -215826,15 +216706,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 1 0 0 1 -0.625598 0.000000 0.244486 2 2 0 0 -1.021499 0.000000 9.097278 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.739269 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.298843 0.000000 1.045467 @@ -215851,19 +216731,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6255983182 A.U. + Dipole moment 0.6255983181 A.U. DMX 0.0000000208 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6255983182 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -0.6255983181 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6255983182 A.U. + Total dipole 0.6255983181 A.U. - Dipole moment 1.5901243348 Debye(s) + Dipole moment 1.5901243344 Debye(s) DMX 0.0000000529 DMXEFC 0.0000000000 - DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.5901243348 DMZEFC 0.0000000000 + DMY -0.0000000000 DMYEFC 0.0000000000 + DMZ -1.5901243344 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.5901243348 DEBYE(S) + Total dipole 1.5901243344 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -215881,8 +216761,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -215896,7 +216776,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 122.0s + Forming initial guess at 236.5s Loading old vectors from job with title : @@ -215904,7 +216784,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 122.0s + Starting SCF solution at 236.5s @@ -215919,100 +216799,100 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8772765905 5.74D-02 2.59D-02 114.3 - 2 -75.8775617309 2.93D-03 1.66D-03 114.4 - 3 -75.8775638414 5.88D-06 3.17D-06 114.4 - 4 -75.8775638414 3.99D-08 2.32D-08 114.4 + 1 -75.8772765905 5.74D-02 2.59D-02 232.4 + 2 -75.8775617309 2.93D-03 1.66D-03 232.4 + 3 -75.8775638415 5.88D-06 3.17D-06 232.5 + 4 -75.8775638415 3.99D-08 2.32D-08 232.6 Final RHF results ------------------ - Total SCF energy = -75.877563841428 - One-electron energy = -119.483373421724 - Two-electron energy = 36.437926239375 - Nuclear repulsion energy = 7.167883340921 + Total SCF energy = -75.877563841477 + One-electron energy = -119.483373423399 + Two-electron energy = 36.437926240191 + Nuclear repulsion energy = 7.167883341730 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5627 - 2 -1.2157 - 3 -0.6072 - 4 -0.4591 - 5 -0.4591 - 6 0.1001 - 7 0.2476 - 8 0.8599 - 9 1.0137 - 10 1.1798 - 11 1.1903 - 12 1.2767 - 13 1.5230 - 14 2.0845 - 15 2.1406 + 1 -20.5627 + 2 -1.2157 + 3 -0.6072 + 4 -0.4591 + 5 -0.4591 + 6 0.1001 + 7 0.2476 + 8 0.8599 + 9 1.0137 + 10 1.1798 + 11 1.1903 + 12 1.2767 + 13 1.5230 + 14 2.0845 + 15 2.1406 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.215683D+00 - MO Center= -1.5D-08, -1.8D-14, 3.6D-02, r^2= 5.5D-01 + MO Center= -1.5D-08, 7.9D-15, 3.6D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.513716 1 O s 2 0.487101 1 O s 1 -0.217998 1 O s Vector 3 Occ=2.000000D+00 E=-6.072472D-01 - MO Center= 6.1D-09, 1.3D-14, -6.6D-02, r^2= 1.1D+00 + MO Center= 6.1D-09, 2.1D-15, -6.6D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.446555 1 O px 7 0.331203 1 O px 16 -0.211304 2 H s 18 0.211304 3 H s - 19 0.160601 3 H s 17 -0.160601 2 H s + 17 -0.160601 2 H s 19 0.160601 3 H s Vector 4 Occ=2.000000D+00 E=-4.590931D-01 - MO Center= 1.8D-08, 9.8D-12, 8.9D-02, r^2= 8.0D-01 + MO Center= 1.8D-08, -3.0D-12, 8.9D-02, r^2= 8.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.577168 1 O pz 9 0.466279 1 O pz 6 0.204882 1 O s Vector 5 Occ=2.000000D+00 E=-4.590628D-01 - MO Center= -3.3D-09, -9.7D-12, 8.4D-02, r^2= 6.0D-01 + MO Center= -3.3D-09, 3.0D-12, 8.4D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639928 1 O py 8 0.511670 1 O py Vector 6 Occ=0.000000D+00 E= 1.001293D-01 - MO Center= 1.4D-07, -7.0D-15, -2.8D-01, r^2= 2.8D+00 + MO Center= 1.4D-07, 1.2D-15, -2.8D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.903516 1 O s 19 -0.768718 3 H s - 17 -0.768718 2 H s 9 -0.319803 1 O pz - 5 -0.224701 1 O pz 18 -0.175655 3 H s - 16 -0.175655 2 H s + 6 0.903516 1 O s 17 -0.768718 2 H s + 19 -0.768718 3 H s 9 -0.319803 1 O pz + 5 -0.224701 1 O pz 16 -0.175655 2 H s + 18 -0.175655 3 H s Vector 7 Occ=0.000000D+00 E= 2.476269D-01 - MO Center= -1.6D-07, -9.4D-16, -3.1D-01, r^2= 3.1D+00 + MO Center= -1.6D-07, 1.2D-16, -3.1D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.999308 2 H s 19 -0.999308 3 H s 7 0.812493 1 O px 3 0.385727 1 O px Vector 8 Occ=0.000000D+00 E= 8.599341D-01 - MO Center= 1.7D-07, -4.2D-14, -3.3D-01, r^2= 2.4D+00 + MO Center= 1.7D-07, -4.7D-15, -3.3D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.822133 3 H s 16 0.822133 2 H s - 19 -0.791030 3 H s 17 -0.791030 2 H s + 16 0.822133 2 H s 18 0.822133 3 H s + 17 -0.791030 2 H s 19 -0.791030 3 H s 6 0.396539 1 O s 10 0.193671 1 O dxx Vector 9 Occ=0.000000D+00 E= 1.013734D+00 - MO Center= -8.8D-08, -5.4D-17, -2.3D-01, r^2= 2.2D+00 + MO Center= -8.8D-08, 1.6D-16, -2.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.822128 2 H s 19 -0.822128 3 H s @@ -216021,7 +216901,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.228210 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.179782D+00 - MO Center= 5.4D-09, -5.8D-13, 5.8D-01, r^2= 1.1D+00 + MO Center= 5.4D-09, -4.6D-14, 5.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.882569 1 O s 2 -0.930934 1 O s @@ -216031,13 +216911,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.288872 3 H s Vector 11 Occ=0.000000D+00 E= 1.190268D+00 - MO Center= -2.6D-09, 3.7D-13, 9.1D-02, r^2= 1.1D+00 + MO Center= -2.6D-09, 4.9D-14, 9.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036332 1 O py 4 -0.962564 1 O py Vector 12 Occ=0.000000D+00 E= 1.276695D+00 - MO Center= -1.6D-08, 1.9D-13, -4.4D-01, r^2= 1.3D+00 + MO Center= -1.6D-08, 5.9D-15, -4.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.658012 1 O s 2 -1.244636 1 O s @@ -216047,22 +216927,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 15 -0.368406 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.522976D+00 - MO Center= -3.4D-11, -3.3D-15, 2.9D-01, r^2= 1.1D+00 + MO Center= -3.4D-11, -5.3D-16, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.552504 1 O px 3 -0.903588 1 O px - 12 0.457715 1 O dxz 18 -0.401688 3 H s - 16 0.401688 2 H s 17 0.323242 2 H s + 12 0.457715 1 O dxz 16 0.401688 2 H s + 18 -0.401688 3 H s 17 0.323242 2 H s 19 -0.323242 3 H s Vector 14 Occ=0.000000D+00 E= 2.084488D+00 - MO Center= -1.3D-09, -1.0D-14, 9.3D-02, r^2= 6.1D-01 + MO Center= -1.3D-09, -1.9D-15, 9.3D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.140592D+00 - MO Center= -2.0D-09, 3.3D-16, 1.1D-01, r^2= 6.1D-01 + MO Center= -2.0D-09, 2.1D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.929296 1 O dzz 13 -0.787814 1 O dyy @@ -216074,9 +216954,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 0.936047542622 0.000000000000 0.000000174844 - 0.000000000000 10.597200461962 0.000000000000 - 0.000000174844 0.000000000000 9.661152919340 + 0.936047541756 0.000000000000 0.000000174849 + 0.000000000000 10.597200459627 0.000000000000 + 0.000000174849 0.000000000000 9.661152917871 Mulliken analysis of the total density -------------------------------------- @@ -216092,15 +216972,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.572274 0.000000 0.317510 2 2 0 0 -0.727892 0.000000 9.586141 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.759888 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.407966 0.000000 0.846740 @@ -216117,19 +216997,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5722739907 A.U. + Dipole moment 0.5722739905 A.U. DMX 0.0000000245 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5722739907 DMZEFC 0.0000000000 + DMZ -0.5722739905 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5722739907 A.U. + Total dipole 0.5722739905 A.U. - Dipole moment 1.4545863891 Debye(s) + Dipole moment 1.4545863887 Debye(s) DMX 0.0000000622 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4545863891 DMZEFC 0.0000000000 + DMZ -1.4545863887 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4545863891 DEBYE(S) + Total dipole 1.4545863887 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -216147,8 +217027,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -216162,7 +217042,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 122.2s + Forming initial guess at 236.8s Loading old vectors from job with title : @@ -216170,7 +217050,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 122.2s + Starting SCF solution at 236.8s @@ -216185,57 +217065,57 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8107348537 6.84D-01 3.25D-01 114.5 - 2 -75.8550922668 3.28D-01 1.70D-01 114.5 - 3 -75.8636283716 1.66D-01 7.64D-02 114.5 - 4 -75.8663583750 9.82D-03 5.47D-03 114.5 - 5 -75.8663699961 8.35D-05 4.26D-05 114.6 - 6 -75.8663699968 3.35D-08 1.13D-08 114.6 + 1 -75.8107348537 6.84D-01 3.25D-01 232.7 + 2 -75.8550922668 3.28D-01 1.70D-01 232.7 + 3 -75.8636283716 1.66D-01 7.64D-02 232.7 + 4 -75.8663583749 9.82D-03 5.47D-03 232.8 + 5 -75.8663699961 8.35D-05 4.26D-05 232.8 + 6 -75.8663699968 3.35D-08 1.13D-08 233.0 Final RHF results ------------------ - Total SCF energy = -75.866369996802 - One-electron energy = -118.575023168147 - Two-electron energy = 35.800782023786 - Nuclear repulsion energy = 6.907871147559 + Total SCF energy = -75.866369996761 + One-electron energy = -118.575023166798 + Two-electron energy = 35.800782023198 + Nuclear repulsion energy = 6.907871146839 - Time for solution = 0.2s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6342 - 2 -1.2524 - 3 -0.5655 - 4 -0.5298 - 5 -0.5048 - 6 0.1213 - 7 0.1676 - 8 0.9058 - 9 0.9276 - 10 1.0807 - 11 1.1544 - 12 1.2884 - 13 1.5125 - 14 2.0759 - 15 2.0800 + 1 -20.6342 + 2 -1.2524 + 3 -0.5655 + 4 -0.5298 + 5 -0.5048 + 6 0.1213 + 7 0.1676 + 8 0.9058 + 9 0.9276 + 10 1.0807 + 11 1.1544 + 12 1.2884 + 13 1.5125 + 14 2.0759 + 15 2.0800 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.252395D+00 - MO Center= -6.3D-09, -1.5D-14, 4.3D-02, r^2= 5.3D-01 + MO Center= -6.3D-09, 8.4D-15, 4.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.519838 1 O s 2 0.497893 1 O s 1 -0.219898 1 O s Vector 3 Occ=2.000000D+00 E=-5.654825D-01 - MO Center= -4.4D-08, 1.8D-14, -1.6D-01, r^2= 1.1D+00 + MO Center= -4.4D-08, -1.2D-15, -1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.443175 1 O pz 9 0.331815 1 O pz @@ -216244,29 +217124,29 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 18 -0.187694 3 H s 2 0.171800 1 O s Vector 4 Occ=2.000000D+00 E=-5.298344D-01 - MO Center= 6.3D-08, 1.4D-14, -1.3D-01, r^2= 9.9D-01 + MO Center= 6.3D-08, 2.4D-15, -1.3D-01, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.520155 1 O px 7 0.379814 1 O px - 19 0.214419 3 H s 17 -0.214419 2 H s - 18 0.169682 3 H s 16 -0.169682 2 H s + 17 -0.214419 2 H s 19 0.214419 3 H s + 16 -0.169682 2 H s 18 0.169682 3 H s Vector 5 Occ=2.000000D+00 E=-5.048101D-01 - MO Center= -2.2D-09, 6.5D-14, 1.6D-01, r^2= 5.8D-01 + MO Center= -2.2D-09, -1.3D-14, 1.6D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.659179 1 O py 8 0.490567 1 O py Vector 6 Occ=0.000000D+00 E= 1.212872D-01 - MO Center= 1.6D-07, -1.0D-14, -7.3D-01, r^2= 2.0D+00 + MO Center= 1.6D-07, 1.6D-15, -7.3D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.691394 1 O s 19 -0.690322 3 H s - 17 -0.690322 2 H s 9 -0.613736 1 O pz + 6 0.691394 1 O s 17 -0.690322 2 H s + 19 -0.690322 3 H s 9 -0.613736 1 O pz 5 -0.393917 1 O pz Vector 7 Occ=0.000000D+00 E= 1.676461D-01 - MO Center= -1.6D-07, -6.1D-16, -7.4D-01, r^2= 2.1D+00 + MO Center= -1.6D-07, 2.0D-16, -7.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.946863 2 H s 19 -0.946863 3 H s @@ -216274,15 +217154,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.175777 2 H s 18 -0.175776 3 H s Vector 8 Occ=0.000000D+00 E= 9.058267D-01 - MO Center= 2.7D-07, 5.3D-19, -8.7D-01, r^2= 2.0D+00 + MO Center= 2.7D-07, 5.6D-18, -8.7D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.122957 3 H s 17 -1.122957 2 H s - 18 -0.854417 3 H s 16 0.854417 2 H s + 17 -1.122957 2 H s 19 1.122957 3 H s + 16 0.854417 2 H s 18 -0.854417 3 H s 12 0.299997 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.275530D-01 - MO Center= -2.3D-07, -1.2D-14, -8.9D-01, r^2= 1.6D+00 + MO Center= -2.3D-07, -3.2D-15, -8.9D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.040616 1 O s 17 -0.776887 2 H s @@ -216292,7 +217172,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.220887 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.080650D+00 - MO Center= 2.2D-09, -2.1D-13, 6.0D-01, r^2= 1.2D+00 + MO Center= 2.2D-09, 1.0D-14, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.277678 1 O s 2 -1.189386 1 O s @@ -216302,37 +217182,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.183237 3 H s Vector 11 Occ=0.000000D+00 E= 1.154419D+00 - MO Center= -2.0D-09, 1.6D-13, 1.6D-01, r^2= 1.1D+00 + MO Center= -2.0D-09, -4.9D-15, 1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.046192 1 O py 4 -0.949485 1 O py Vector 12 Occ=0.000000D+00 E= 1.288371D+00 - MO Center= -9.3D-09, -1.4D-15, 2.3D-01, r^2= 1.2D+00 + MO Center= -9.3D-09, -6.5D-16, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.254549 1 O px 3 -0.976940 1 O px 17 0.421032 2 H s 19 -0.421032 3 H s Vector 13 Occ=0.000000D+00 E= 1.512546D+00 - MO Center= 8.6D-09, 8.4D-15, -7.7D-02, r^2= 1.2D+00 + MO Center= 8.6D-09, 3.9D-15, -7.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.720959 1 O s 9 -1.239964 1 O pz 2 -0.797896 1 O s 5 0.745104 1 O pz - 15 -0.522922 1 O dzz 18 -0.490060 3 H s - 16 -0.490060 2 H s 10 -0.265003 1 O dxx + 15 -0.522922 1 O dzz 16 -0.490060 2 H s + 18 -0.490060 3 H s 10 -0.265003 1 O dxx 17 -0.178187 2 H s 19 -0.178187 3 H s Vector 14 Occ=0.000000D+00 E= 2.075879D+00 - MO Center= -1.4D-09, -8.0D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.4D-09, -8.7D-16, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.007804 1 O dxx 15 -0.556125 1 O dzz 13 -0.418356 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.080016D+00 - MO Center= -1.0D-09, -5.8D-15, 1.9D-01, r^2= 6.1D-01 + MO Center= -1.0D-09, -1.2D-15, 1.9D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731360 1 O dyz @@ -216340,13 +217220,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 7.209415599044 0.000000000000 0.000000174397 - 0.000000000000 11.122511528533 0.000000000000 - 0.000000174397 0.000000000000 3.913095929489 + 7.209415599204 0.000000000000 0.000000174408 + 0.000000000000 11.122511530802 0.000000000000 + 0.000000174408 0.000000000000 3.913095931598 Mulliken analysis of the total density -------------------------------------- @@ -216362,15 +217242,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.109093 0.000000 -0.813261 2 2 0 0 -4.336046 0.000000 3.882714 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.840349 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.268616 0.000000 6.510062 @@ -216385,21 +217265,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.1090928580 A.U. + Dipole moment 1.1090928579 A.U. DMX -0.0000000041 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.1090928580 DMZEFC 0.0000000000 + DMZ -1.1090928579 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.1090928580 A.U. + Total dipole 1.1090928579 A.U. - Dipole moment 2.8190541623 Debye(s) + Dipole moment 2.8190541622 Debye(s) DMX -0.0000000104 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.8190541623 DMZEFC 0.0000000000 + DMZ -2.8190541622 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.8190541623 DEBYE(S) + Total dipole 2.8190541622 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -216417,8 +217297,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -216432,7 +217312,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 122.4s + Forming initial guess at 237.2s Loading old vectors from job with title : @@ -216440,7 +217320,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 122.4s + Starting SCF solution at 237.2s @@ -216455,86 +217335,86 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8789088415 6.83D-02 3.80D-02 114.6 - 2 -75.8796560213 3.01D-03 1.31D-03 114.7 - 3 -75.8796572524 8.76D-06 3.31D-06 114.7 - 4 -75.8796572524 6.94D-08 3.85D-08 114.8 + 1 -75.8789088415 6.83D-02 3.80D-02 233.0 + 2 -75.8796560213 3.01D-03 1.31D-03 233.1 + 3 -75.8796572524 8.76D-06 3.31D-06 233.2 + 4 -75.8796572524 6.94D-08 3.85D-08 233.3 Final RHF results ------------------ - Total SCF energy = -75.879657252418 - One-electron energy = -118.754950905699 - Two-electron energy = 35.888937201995 - Nuclear repulsion energy = 6.986356451287 + Total SCF energy = -75.879657252376 + One-electron energy = -118.754950904424 + Two-electron energy = 35.888937201438 + Nuclear repulsion energy = 6.986356450611 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6310 - 2 -1.2537 - 3 -0.5624 - 4 -0.5382 - 5 -0.5033 - 6 0.1276 - 7 0.1761 - 8 0.9034 - 9 0.9403 - 10 1.0871 - 11 1.1556 - 12 1.2957 - 13 1.5179 - 14 2.0680 - 15 2.0816 + 1 -20.6310 + 2 -1.2537 + 3 -0.5624 + 4 -0.5382 + 5 -0.5033 + 6 0.1276 + 7 0.1761 + 8 0.9034 + 9 0.9403 + 10 1.0871 + 11 1.1556 + 12 1.2957 + 13 1.5179 + 14 2.0680 + 15 2.0816 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.253676D+00 - MO Center= -7.1D-09, -1.5D-14, 3.8D-02, r^2= 5.3D-01 + MO Center= -7.1D-09, 8.4D-15, 3.8D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.519152 1 O s 2 0.496308 1 O s 1 -0.219542 1 O s Vector 3 Occ=2.000000D+00 E=-5.624039D-01 - MO Center= -7.5D-08, 1.9D-14, -1.2D-01, r^2= 1.1D+00 + MO Center= -7.5D-08, -1.4D-15, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.459494 1 O pz 9 0.344075 1 O pz - 6 0.273181 1 O s 17 -0.180623 2 H s - 19 -0.180623 3 H s 16 -0.180339 2 H s - 18 -0.180339 3 H s 2 0.169782 1 O s + 6 0.273181 1 O s 16 -0.180339 2 H s + 17 -0.180623 2 H s 18 -0.180339 3 H s + 19 -0.180623 3 H s 2 0.169782 1 O s Vector 4 Occ=2.000000D+00 E=-5.381630D-01 - MO Center= 9.5D-08, 1.4D-14, -1.4D-01, r^2= 1.0D+00 + MO Center= 9.5D-08, 2.3D-15, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.509554 1 O px 7 0.370797 1 O px - 19 0.211145 3 H s 17 -0.211145 2 H s - 18 0.178032 3 H s 16 -0.178032 2 H s + 17 -0.211145 2 H s 19 0.211145 3 H s + 16 -0.178032 2 H s 18 0.178032 3 H s Vector 5 Occ=2.000000D+00 E=-5.033424D-01 - MO Center= -2.3D-09, 6.6D-14, 1.5D-01, r^2= 5.8D-01 + MO Center= -2.3D-09, -1.3D-14, 1.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.657983 1 O py 8 0.491870 1 O py Vector 6 Occ=0.000000D+00 E= 1.276010D-01 - MO Center= 1.7D-07, -1.1D-14, -7.4D-01, r^2= 2.1D+00 + MO Center= 1.7D-07, 1.8D-15, -7.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.732221 1 O s 19 -0.717682 3 H s - 17 -0.717682 2 H s 9 -0.602850 1 O pz + 6 0.732221 1 O s 17 -0.717682 2 H s + 19 -0.717682 3 H s 9 -0.602850 1 O pz 5 -0.379296 1 O pz Vector 7 Occ=0.000000D+00 E= 1.761448D-01 - MO Center= -1.7D-07, -6.7D-16, -7.1D-01, r^2= 2.2D+00 + MO Center= -1.7D-07, 1.5D-16, -7.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.940236 2 H s 19 -0.940235 3 H s @@ -216542,15 +217422,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.166920 2 H s 18 -0.166920 3 H s Vector 8 Occ=0.000000D+00 E= 9.033991D-01 - MO Center= 2.0D-07, -2.9D-18, -8.1D-01, r^2= 2.1D+00 + MO Center= 2.0D-07, 6.4D-17, -8.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.089710 3 H s 17 -1.089709 2 H s - 18 -0.848968 3 H s 16 0.848968 2 H s + 17 -1.089709 2 H s 19 1.089710 3 H s + 16 0.848968 2 H s 18 -0.848968 3 H s 12 0.308470 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.402732D-01 - MO Center= -1.6D-07, -1.2D-14, -8.6D-01, r^2= 1.6D+00 + MO Center= -1.6D-07, -3.5D-15, -8.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.062585 1 O s 17 -0.777546 2 H s @@ -216560,7 +217440,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.227711 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.087090D+00 - MO Center= 2.3D-09, -2.1D-13, 6.0D-01, r^2= 1.2D+00 + MO Center= 2.3D-09, 9.0D-15, 6.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.254560 1 O s 2 -1.171567 1 O s @@ -216570,37 +217450,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.189702 3 H s Vector 11 Occ=0.000000D+00 E= 1.155585D+00 - MO Center= -2.0D-09, 1.6D-13, 1.6D-01, r^2= 1.1D+00 + MO Center= -2.0D-09, -4.4D-15, 1.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.045573 1 O py 4 -0.950315 1 O py Vector 12 Occ=0.000000D+00 E= 1.295708D+00 - MO Center= -1.0D-08, -1.4D-15, 2.3D-01, r^2= 1.2D+00 + MO Center= -1.0D-08, -4.2D-16, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.271234 1 O px 3 -0.979296 1 O px 17 0.425950 2 H s 19 -0.425950 3 H s Vector 13 Occ=0.000000D+00 E= 1.517881D+00 - MO Center= 8.9D-09, 8.5D-15, -1.1D-01, r^2= 1.2D+00 + MO Center= 8.9D-09, 4.5D-15, -1.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.831231 1 O s 9 -1.244711 1 O pz 2 -0.840095 1 O s 5 0.729297 1 O pz - 15 -0.513694 1 O dzz 18 -0.497698 3 H s - 16 -0.497698 2 H s 10 -0.313447 1 O dxx + 15 -0.513694 1 O dzz 16 -0.497698 2 H s + 18 -0.497698 3 H s 10 -0.313447 1 O dxx 17 -0.205160 2 H s 19 -0.205160 3 H s Vector 14 Occ=0.000000D+00 E= 2.068037D+00 - MO Center= -1.4D-09, -6.6D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.4D-09, -4.8D-16, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.994359 1 O dxx 15 -0.636774 1 O dzz 13 -0.325717 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.081627D+00 - MO Center= -6.6D-10, -6.1D-15, 1.8D-01, r^2= 6.1D-01 + MO Center= -6.6D-10, -9.7D-16, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731341 1 O dyz @@ -216608,13 +217488,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 6.626086321925 0.000000000000 0.000000177301 - 0.000000000000 10.863290524912 0.000000000000 - 0.000000177301 0.000000000000 4.237204202987 + 6.626086322117 0.000000000000 0.000000177311 + 0.000000000000 10.863290526999 0.000000000000 + 0.000000177311 0.000000000000 4.237204204882 Mulliken analysis of the total density -------------------------------------- @@ -216632,13 +217512,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.095563 0.000000 -0.740237 2 2 0 0 -4.134623 0.000000 4.204306 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.819078 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.418181 0.000000 5.977326 @@ -216653,7 +217533,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 1.0955628602 A.U. DMX -0.0000000040 DMXEFC 0.0000000000 @@ -216662,12 +217542,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 1.0955628602 A.U. - Dipole moment 2.7846640784 Debye(s) + Dipole moment 2.7846640782 Debye(s) DMX -0.0000000101 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7846640784 DMZEFC 0.0000000000 + DMZ -2.7846640782 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7846640784 DEBYE(S) + Total dipole 2.7846640782 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -216685,8 +217565,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -216700,7 +217580,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 122.5s + Forming initial guess at 237.5s Loading old vectors from job with title : @@ -216708,7 +217588,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 122.5s + Starting SCF solution at 237.5s @@ -216723,85 +217603,85 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8912390504 6.33D-02 3.48D-02 114.8 - 2 -75.8918227098 2.35D-03 9.39D-04 114.8 - 3 -75.8918234308 9.81D-07 4.22D-07 114.9 + 1 -75.8912390503 6.33D-02 3.48D-02 233.3 + 2 -75.8918227098 2.35D-03 9.39D-04 233.4 + 3 -75.8918234308 9.81D-07 4.22D-07 233.5 Final RHF results ------------------ - Total SCF energy = -75.891823430837 - One-electron energy = -118.920658513815 - Two-electron energy = 35.970912763322 - Nuclear repulsion energy = 7.057922319656 + Total SCF energy = -75.891823430794 + One-electron energy = -118.920658512633 + Two-electron energy = 35.970912762804 + Nuclear repulsion energy = 7.057922319034 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.6273 - 2 -1.2545 - 3 -0.5586 - 4 -0.5472 - 5 -0.5017 - 6 0.1333 - 7 0.1847 - 8 0.9039 - 9 0.9500 - 10 1.0935 - 11 1.1569 - 12 1.3032 - 13 1.5176 - 14 2.0608 - 15 2.0836 + 1 -20.6273 + 2 -1.2545 + 3 -0.5586 + 4 -0.5472 + 5 -0.5017 + 6 0.1333 + 7 0.1847 + 8 0.9039 + 9 0.9500 + 10 1.0935 + 11 1.1569 + 12 1.3032 + 13 1.5176 + 14 2.0608 + 15 2.0836 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.254529D+00 - MO Center= -8.0D-09, -1.5D-14, 3.3D-02, r^2= 5.3D-01 + MO Center= -8.0D-09, 8.3D-15, 3.3D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.518294 1 O s 2 0.495000 1 O s 1 -0.219229 1 O s Vector 3 Occ=2.000000D+00 E=-5.586430D-01 - MO Center= -1.8D-07, 1.9D-14, -7.9D-02, r^2= 1.0D+00 + MO Center= -1.8D-07, -1.7D-15, -7.9D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.473527 1 O pz 9 0.354810 1 O pz 6 0.271114 1 O s 16 -0.174067 2 H s - 18 -0.174067 3 H s 17 -0.173291 2 H s + 17 -0.173291 2 H s 18 -0.174067 3 H s 19 -0.173291 3 H s 2 0.167302 1 O s Vector 4 Occ=2.000000D+00 E=-5.471624D-01 - MO Center= 2.0D-07, 1.4D-14, -1.5D-01, r^2= 1.0D+00 + MO Center= 2.0D-07, 2.3D-15, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.500721 1 O px 7 0.362925 1 O px - 19 0.206308 3 H s 17 -0.206308 2 H s - 18 0.184930 3 H s 16 -0.184930 2 H s + 17 -0.206308 2 H s 19 0.206308 3 H s + 16 -0.184930 2 H s 18 0.184930 3 H s Vector 5 Occ=2.000000D+00 E=-5.017339D-01 - MO Center= -2.4D-09, 6.6D-14, 1.5D-01, r^2= 5.8D-01 + MO Center= -2.4D-09, -1.3D-14, 1.5D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.656772 1 O py 8 0.493192 1 O py Vector 6 Occ=0.000000D+00 E= 1.332839D-01 - MO Center= 1.7D-07, -1.2D-14, -7.4D-01, r^2= 2.1D+00 + MO Center= 1.7D-07, 1.9D-15, -7.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.770020 1 O s 19 -0.742128 3 H s - 17 -0.742128 2 H s 9 -0.591568 1 O pz + 6 0.770020 1 O s 17 -0.742128 2 H s + 19 -0.742128 3 H s 9 -0.591568 1 O pz 5 -0.365708 1 O pz Vector 7 Occ=0.000000D+00 E= 1.846859D-01 - MO Center= -1.8D-07, -6.9D-16, -6.8D-01, r^2= 2.2D+00 + MO Center= -1.8D-07, 1.7D-16, -6.8D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.937868 2 H s 19 -0.937867 3 H s @@ -216809,15 +217689,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 0.157891 2 H s 18 -0.157891 3 H s Vector 8 Occ=0.000000D+00 E= 9.038880D-01 - MO Center= 2.0D-07, -5.6D-18, -7.6D-01, r^2= 2.1D+00 + MO Center= 2.0D-07, 5.4D-17, -7.6D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.056552 3 H s 17 -1.056552 2 H s - 18 -0.844777 3 H s 16 0.844776 2 H s + 17 -1.056552 2 H s 19 1.056552 3 H s + 16 0.844776 2 H s 18 -0.844777 3 H s 12 0.316048 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.500399D-01 - MO Center= -1.5D-07, -1.2D-14, -8.2D-01, r^2= 1.6D+00 + MO Center= -1.5D-07, -3.8D-15, -8.2D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.070340 1 O s 17 -0.778694 2 H s @@ -216827,7 +217707,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.231694 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.093479D+00 - MO Center= 2.6D-09, -2.1D-13, 6.1D-01, r^2= 1.2D+00 + MO Center= 2.6D-09, 5.0D-15, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.232621 1 O s 2 -1.154540 1 O s @@ -216837,37 +217717,37 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.197513 3 H s Vector 11 Occ=0.000000D+00 E= 1.156883D+00 - MO Center= -2.1D-09, 1.6D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -2.1D-09, -5.4D-16, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.044950 1 O py 4 -0.951153 1 O py Vector 12 Occ=0.000000D+00 E= 1.303181D+00 - MO Center= -1.1D-08, -1.4D-15, 2.3D-01, r^2= 1.2D+00 + MO Center= -1.1D-08, -5.8D-16, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.289167 1 O px 3 -0.981159 1 O px 17 0.430366 2 H s 19 -0.430366 3 H s Vector 13 Occ=0.000000D+00 E= 1.517598D+00 - MO Center= 8.9D-09, 9.9D-15, -1.6D-01, r^2= 1.2D+00 + MO Center= 8.9D-09, 4.7D-15, -1.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.941731 1 O s 9 -1.245526 1 O pz 2 -0.882937 1 O s 5 0.716953 1 O pz - 18 -0.499528 3 H s 16 -0.499528 2 H s + 16 -0.499528 2 H s 18 -0.499528 3 H s 15 -0.493601 1 O dzz 10 -0.366262 1 O dxx 17 -0.234140 2 H s 19 -0.234140 3 H s Vector 14 Occ=0.000000D+00 E= 2.060813D+00 - MO Center= -1.5D-09, -4.3D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.5D-09, -4.0D-16, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.966533 1 O dxx 15 -0.718968 1 O dzz 13 -0.222123 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.083614D+00 - MO Center= 1.2D-10, -6.6D-15, 1.8D-01, r^2= 6.1D-01 + MO Center= 1.2D-10, -1.3D-15, 1.8D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731332 1 O dyz @@ -216875,13 +217755,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 6.067362180251 0.000000000000 0.000000180069 - 0.000000000000 10.641568382523 0.000000000000 - 0.000000180069 0.000000000000 4.574206202273 + 6.067362180470 0.000000000000 0.000000180078 + 0.000000000000 10.641568384400 0.000000000000 + 0.000000180078 0.000000000000 4.574206203930 Mulliken analysis of the total density -------------------------------------- @@ -216899,13 +217779,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.076230 0.000000 -0.667213 2 2 0 0 -3.922923 0.000000 4.538691 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.798657 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.573628 0.000000 5.467650 @@ -216920,21 +217800,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0762298681 A.U. + Dipole moment 1.0762298680 A.U. DMX -0.0000000035 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0762298681 DMZEFC 0.0000000000 + DMZ -1.0762298680 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0762298681 A.U. + Total dipole 1.0762298680 A.U. - Dipole moment 2.7355241424 Debye(s) + Dipole moment 2.7355241423 Debye(s) DMX -0.0000000090 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.7355241424 DMZEFC 0.0000000000 + DMZ -2.7355241423 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.7355241424 DEBYE(S) + Total dipole 2.7355241423 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -216952,8 +217832,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -216967,7 +217847,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 122.6s + Forming initial guess at 237.7s Loading old vectors from job with title : @@ -216975,7 +217855,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 122.6s + Starting SCF solution at 237.7s @@ -216990,54 +217870,54 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9019791356 5.87D-02 3.13D-02 114.9 - 2 -75.9024376960 1.99D-03 8.37D-04 114.9 - 3 -75.9024381907 8.55D-07 4.04D-07 115.0 + 1 -75.9019791356 5.87D-02 3.13D-02 233.5 + 2 -75.9024376960 1.99D-03 8.37D-04 233.6 + 3 -75.9024381907 8.55D-07 4.04D-07 233.7 Final RHF results ------------------ - Total SCF energy = -75.902438190694 - One-electron energy = -119.069666106293 - Two-electron energy = 36.045903715517 - Nuclear repulsion energy = 7.121324200083 + Total SCF energy = -75.902438190669 + One-electron energy = -119.069666105470 + Two-electron energy = 36.045903715172 + Nuclear repulsion energy = 7.121324199629 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.6235 - 2 -1.2549 - 3 -0.5564 - 4 -0.5541 - 5 -0.5000 - 6 0.1381 - 7 0.1930 - 8 0.9070 - 9 0.9566 - 10 1.0998 - 11 1.1583 - 12 1.3109 - 13 1.5107 - 14 2.0555 - 15 2.0860 + 1 -20.6235 + 2 -1.2549 + 3 -0.5564 + 4 -0.5541 + 5 -0.5000 + 6 0.1381 + 7 0.1930 + 8 0.9070 + 9 0.9566 + 10 1.0998 + 11 1.1583 + 12 1.3109 + 13 1.5107 + 14 2.0555 + 15 2.0860 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.254912D+00 - MO Center= -8.9D-09, -1.6D-14, 3.0D-02, r^2= 5.3D-01 + MO Center= -8.9D-09, 8.3D-15, 3.0D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.517299 1 O s 2 0.493947 1 O s 1 -0.218957 1 O s Vector 3 Occ=2.000000D+00 E=-5.564414D-01 - MO Center= -9.6D-07, 1.4D-14, -1.6D-01, r^2= 1.0D+00 + MO Center= -9.6D-07, 2.3D-15, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.493378 1 O px 7 0.356143 1 O px @@ -217045,45 +217925,45 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.190592 2 H s 18 0.190591 3 H s Vector 4 Occ=2.000000D+00 E=-5.541173D-01 - MO Center= 9.8D-07, 2.0D-14, -4.8D-02, r^2= 1.0D+00 + MO Center= 9.8D-07, -2.0D-15, -4.8D-02, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.485682 1 O pz 9 0.364396 1 O pz - 6 0.269191 1 O s 18 -0.168684 3 H s - 16 -0.168684 2 H s 19 -0.167155 3 H s - 17 -0.167154 2 H s 2 0.164395 1 O s + 6 0.269191 1 O s 16 -0.168684 2 H s + 18 -0.168684 3 H s 17 -0.167154 2 H s + 19 -0.167155 3 H s 2 0.164395 1 O s Vector 5 Occ=2.000000D+00 E=-4.999672D-01 - MO Center= -2.5D-09, 6.7D-14, 1.4D-01, r^2= 5.8D-01 + MO Center= -2.5D-09, -1.2D-14, 1.4D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.655563 1 O py 8 0.494514 1 O py Vector 6 Occ=0.000000D+00 E= 1.380646D-01 - MO Center= 1.8D-07, -1.2D-14, -7.3D-01, r^2= 2.2D+00 + MO Center= 1.8D-07, 2.1D-15, -7.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.804342 1 O s 19 -0.763465 3 H s - 17 -0.763465 2 H s 9 -0.579518 1 O pz + 6 0.804342 1 O s 17 -0.763465 2 H s + 19 -0.763465 3 H s 9 -0.579518 1 O pz 5 -0.353151 1 O pz Vector 7 Occ=0.000000D+00 E= 1.929785D-01 - MO Center= -1.8D-07, -7.1D-16, -6.5D-01, r^2= 2.3D+00 + MO Center= -1.8D-07, 1.3D-16, -6.5D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.938735 2 H s 19 -0.938735 3 H s 7 0.620161 1 O px 3 0.389448 1 O px Vector 8 Occ=0.000000D+00 E= 9.070423D-01 - MO Center= 2.1D-07, -1.4D-17, -7.0D-01, r^2= 2.1D+00 + MO Center= 2.1D-07, 6.1D-17, -7.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.024035 3 H s 17 -1.024035 2 H s - 18 -0.841691 3 H s 16 0.841690 2 H s + 17 -1.024035 2 H s 19 1.024035 3 H s + 16 0.841690 2 H s 18 -0.841691 3 H s 12 0.322783 1 O dxz Vector 9 Occ=0.000000D+00 E= 9.565842D-01 - MO Center= -1.6D-07, -1.3D-14, -7.9D-01, r^2= 1.7D+00 + MO Center= -1.6D-07, -4.1D-15, -7.9D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.061302 1 O s 17 -0.779786 2 H s @@ -217093,7 +217973,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.232367 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.099841D+00 - MO Center= 3.1D-09, -2.2D-13, 6.2D-01, r^2= 1.2D+00 + MO Center= 3.1D-09, 4.6D-15, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.212427 1 O s 2 -1.138629 1 O s @@ -217103,13 +217983,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.206721 3 H s Vector 11 Occ=0.000000D+00 E= 1.158317D+00 - MO Center= -2.1D-09, 1.7D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -2.1D-09, -6.7D-16, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.044331 1 O py 4 -0.951988 1 O py Vector 12 Occ=0.000000D+00 E= 1.310948D+00 - MO Center= -1.3D-08, -1.5D-15, 2.3D-01, r^2= 1.2D+00 + MO Center= -1.3D-08, -3.8D-16, 2.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.308245 1 O px 3 -0.982433 1 O px @@ -217117,23 +217997,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.151908 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.510701D+00 - MO Center= 8.3D-09, 1.2D-14, -2.0D-01, r^2= 1.2D+00 + MO Center= 8.3D-09, 5.5D-15, -2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.049401 1 O s 9 -1.240641 1 O pz 2 -0.925422 1 O s 5 0.707917 1 O pz - 18 -0.493541 3 H s 16 -0.493541 2 H s + 16 -0.493541 2 H s 18 -0.493541 3 H s 15 -0.464473 1 O dzz 10 -0.419349 1 O dxx 17 -0.264820 2 H s 19 -0.264820 3 H s Vector 14 Occ=0.000000D+00 E= 2.055486D+00 - MO Center= -1.5D-09, -2.2D-15, 1.6D-01, r^2= 6.1D-01 + MO Center= -1.5D-09, 4.5D-17, 1.6D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.922924 1 O dxx 15 -0.797286 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.086019D+00 - MO Center= 2.5D-09, -6.7D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 2.5D-09, -1.9D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731333 1 O dyz @@ -217141,13 +218021,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.533243174022 0.000000000000 0.000000182700 - 0.000000000000 10.457345101367 0.000000000000 - 0.000000182700 0.000000000000 4.924101927345 + 5.533243173374 0.000000000000 0.000000182709 + 0.000000000000 10.457345102725 0.000000000000 + 0.000000182709 0.000000000000 4.924101929351 Mulliken analysis of the total density -------------------------------------- @@ -217163,15 +218043,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.052520 0.000000 -0.594189 2 2 0 0 -3.703469 0.000000 4.885870 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.779902 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.731839 0.000000 4.981032 @@ -217186,21 +218066,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0525202133 A.U. + Dipole moment 1.0525202132 A.U. DMX -0.0000000028 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0525202133 DMZEFC 0.0000000000 + DMZ -1.0525202132 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0525202133 A.U. + Total dipole 1.0525202132 A.U. - Dipole moment 2.6752597556 Debye(s) + Dipole moment 2.6752597554 Debye(s) DMX -0.0000000072 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6752597556 DMZEFC 0.0000000000 + DMZ -2.6752597554 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6752597556 DEBYE(S) + Total dipole 2.6752597554 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -217218,8 +218098,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -217233,7 +218113,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 122.8s + Forming initial guess at 237.9s Loading old vectors from job with title : @@ -217241,7 +218121,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 122.8s + Starting SCF solution at 237.9s @@ -217256,110 +218136,110 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9108148769 5.45D-02 2.75D-02 115.0 - 2 -75.9111786937 1.89D-03 8.00D-04 115.1 - 3 -75.9111791196 8.10D-07 4.43D-07 115.1 + 1 -75.9108148769 5.45D-02 2.75D-02 233.8 + 2 -75.9111786936 1.89D-03 8.00D-04 233.8 + 3 -75.9111791196 8.10D-07 4.43D-07 234.0 Final RHF results ------------------ - Total SCF energy = -75.911179119593 - One-electron energy = -119.199684671514 - Two-electron energy = 36.113118657920 - Nuclear repulsion energy = 7.175386894001 + Total SCF energy = -75.911179119568 + One-electron energy = -119.199684670802 + Two-electron energy = 36.113118657624 + Nuclear repulsion energy = 7.175386893610 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.6195 - 2 -1.2548 - 3 -0.5656 - 4 -0.5488 - 5 -0.4980 - 6 0.1417 - 7 0.2008 - 8 0.9126 - 9 0.9597 - 10 1.1062 - 11 1.1599 - 12 1.3192 - 13 1.4970 - 14 2.0533 - 15 2.0889 + 1 -20.6195 + 2 -1.2548 + 3 -0.5656 + 4 -0.5488 + 5 -0.4980 + 6 0.1417 + 7 0.2008 + 8 0.9126 + 9 0.9597 + 10 1.1062 + 11 1.1599 + 12 1.3192 + 13 1.4970 + 14 2.0533 + 15 2.0889 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.254780D+00 - MO Center= -9.8D-09, -1.6D-14, 2.7D-02, r^2= 5.3D-01 + MO Center= -9.8D-09, 8.2D-15, 2.7D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.516224 1 O s 2 0.493121 1 O s 1 -0.218728 1 O s Vector 3 Occ=2.000000D+00 E=-5.656435D-01 - MO Center= -1.2D-07, 1.3D-14, -1.6D-01, r^2= 1.0D+00 + MO Center= -1.2D-07, 2.2D-15, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.487237 1 O px 7 0.350372 1 O px - 16 -0.195204 2 H s 18 0.195204 3 H s - 17 -0.194564 2 H s 19 0.194564 3 H s + 16 -0.195204 2 H s 17 -0.194564 2 H s + 18 0.195204 3 H s 19 0.194564 3 H s Vector 4 Occ=2.000000D+00 E=-5.488044D-01 - MO Center= 1.5D-07, 2.1D-14, -2.2D-02, r^2= 9.9D-01 + MO Center= 1.5D-07, -2.4D-15, -2.2D-02, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.496319 1 O pz 9 0.373163 1 O pz - 6 0.267268 1 O s 18 -0.163993 3 H s - 16 -0.163993 2 H s 19 -0.162124 3 H s - 17 -0.162124 2 H s 2 0.161082 1 O s + 6 0.267268 1 O s 16 -0.163993 2 H s + 18 -0.163993 3 H s 17 -0.162124 2 H s + 19 -0.162124 3 H s 2 0.161082 1 O s Vector 5 Occ=2.000000D+00 E=-4.980304D-01 - MO Center= -2.7D-09, 6.7D-14, 1.4D-01, r^2= 5.8D-01 + MO Center= -2.7D-09, -1.2D-14, 1.4D-01, r^2= 5.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.654366 1 O py 8 0.495824 1 O py Vector 6 Occ=0.000000D+00 E= 1.417385D-01 - MO Center= 1.8D-07, -1.3D-14, -7.1D-01, r^2= 2.3D+00 + MO Center= 1.8D-07, 2.2D-15, -7.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.834687 1 O s 19 -0.781455 3 H s - 17 -0.781455 2 H s 9 -0.566358 1 O pz + 6 0.834687 1 O s 17 -0.781455 2 H s + 19 -0.781455 3 H s 9 -0.566358 1 O pz 5 -0.341571 1 O pz Vector 7 Occ=0.000000D+00 E= 2.008099D-01 - MO Center= -1.9D-07, -7.3D-16, -6.3D-01, r^2= 2.3D+00 + MO Center= -1.9D-07, 1.3D-16, -6.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.941916 2 H s 19 -0.941916 3 H s 7 0.642263 1 O px 3 0.392103 1 O px Vector 8 Occ=0.000000D+00 E= 9.125956D-01 - MO Center= 2.5D-07, -2.7D-17, -6.5D-01, r^2= 2.2D+00 + MO Center= 2.5D-07, 5.5D-17, -6.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.992771 3 H s 17 -0.992771 2 H s - 18 -0.839544 3 H s 16 0.839544 2 H s + 17 -0.992771 2 H s 19 0.992771 3 H s + 16 0.839544 2 H s 18 -0.839544 3 H s 12 0.328646 1 O dxz 3 0.164944 1 O px Vector 9 Occ=0.000000D+00 E= 9.597024D-01 - MO Center= -2.0D-07, -1.4D-14, -7.6D-01, r^2= 1.7D+00 + MO Center= -2.0D-07, -4.5D-15, -7.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.034179 1 O s 17 -0.780335 2 H s - 19 -0.780335 3 H s 16 0.778556 2 H s - 18 0.778555 3 H s 2 -0.465112 1 O s + 6 1.034179 1 O s 16 0.778556 2 H s + 17 -0.780335 2 H s 18 0.778555 3 H s + 19 -0.780335 3 H s 2 -0.465112 1 O s 5 0.406330 1 O pz 9 -0.249228 1 O pz 13 -0.229437 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.106191D+00 - MO Center= 3.9D-09, -2.3D-13, 6.2D-01, r^2= 1.2D+00 + MO Center= 3.9D-09, 1.4D-15, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.193972 1 O s 2 -1.123876 1 O s @@ -217369,13 +218249,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.217145 3 H s Vector 11 Occ=0.000000D+00 E= 1.159886D+00 - MO Center= -2.2D-09, 1.7D-13, 1.5D-01, r^2= 1.1D+00 + MO Center= -2.2D-09, 2.4D-15, 1.5D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043721 1 O py 4 -0.952811 1 O py Vector 12 Occ=0.000000D+00 E= 1.319191D+00 - MO Center= -1.4D-08, -1.4D-15, 2.4D-01, r^2= 1.2D+00 + MO Center= -1.4D-08, -5.1D-16, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.328330 1 O px 3 -0.982969 1 O px @@ -217383,23 +218263,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.165266 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.497000D+00 - MO Center= 7.3D-09, 1.5D-14, -2.5D-01, r^2= 1.2D+00 + MO Center= 7.3D-09, 5.4D-15, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.150646 1 O s 9 -1.228535 1 O pz 2 -0.966373 1 O s 5 0.701794 1 O pz - 18 -0.478057 3 H s 16 -0.478057 2 H s + 16 -0.478057 2 H s 18 -0.478057 3 H s 10 -0.467537 1 O dxx 15 -0.430387 1 O dzz 17 -0.296702 2 H s 19 -0.296702 3 H s Vector 14 Occ=0.000000D+00 E= 2.053251D+00 - MO Center= -1.4D-09, 4.8D-17, 1.7D-01, r^2= 6.1D-01 + MO Center= -1.4D-09, 5.7D-17, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.866500 1 O dzz 10 -0.864792 1 O dxx + 10 -0.864792 1 O dxx 15 0.866500 1 O dzz Vector 15 Occ=0.000000D+00 E= 2.088860D+00 - MO Center= 2.8D-07, -7.1D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= 2.8D-07, -1.0D-15, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 1.731344 1 O dyz @@ -217407,13 +218287,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 5.023729303238 0.000000000000 0.000000185194 - 0.000000000000 10.310620681443 0.000000000000 - 0.000000185194 0.000000000000 5.286891378205 + 5.023729302654 0.000000000000 0.000000185203 + 0.000000000000 10.310620682602 0.000000000000 + 0.000000185203 0.000000000000 5.286891379949 Mulliken analysis of the total density -------------------------------------- @@ -217429,15 +218309,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.025438 0.000000 -0.521165 2 2 0 0 -3.478143 0.000000 5.245843 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.763440 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -3.890620 0.000000 4.517473 @@ -217452,21 +218332,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 1.0254375645 A.U. + Dipole moment 1.0254375644 A.U. DMX -0.0000000018 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.0254375645 DMZEFC 0.0000000000 + DMZ -1.0254375644 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 1.0254375645 A.U. + Total dipole 1.0254375644 A.U. - Dipole moment 2.6064220084 Debye(s) + Dipole moment 2.6064220082 Debye(s) DMX -0.0000000047 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.6064220084 DMZEFC 0.0000000000 + DMZ -2.6064220082 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.6064220084 DEBYE(S) + Total dipole 2.6064220082 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -217484,8 +218364,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -217499,7 +218379,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 122.9s + Forming initial guess at 238.2s Loading old vectors from job with title : @@ -217507,7 +218387,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 122.9s + Starting SCF solution at 238.2s @@ -217522,55 +218402,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9175223400 5.09D-02 2.38D-02 115.2 - 2 -75.9178147197 1.90D-03 7.81D-04 115.2 - 3 -75.9178152626 2.47D-06 1.15D-06 115.2 - 4 -75.9178152626 5.22D-08 2.60D-08 115.3 + 1 -75.9175223400 5.09D-02 2.38D-02 234.0 + 2 -75.9178147197 1.90D-03 7.81D-04 234.1 + 3 -75.9178152626 2.47D-06 1.15D-06 234.2 + 4 -75.9178152626 5.22D-08 2.60D-08 234.3 Final RHF results ------------------ - Total SCF energy = -75.917815262624 - One-electron energy = -119.308714010988 - Two-electron energy = 36.171858962919 - Nuclear repulsion energy = 7.219039785446 + Total SCF energy = -75.917815262601 + One-electron energy = -119.308714010412 + Two-electron energy = 36.171858962683 + Nuclear repulsion energy = 7.219039785129 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6153 - 2 -1.2541 - 3 -0.5744 - 4 -0.5427 - 5 -0.4959 - 6 0.1442 - 7 0.2080 - 8 0.9202 - 9 0.9593 - 10 1.1125 - 11 1.1616 - 12 1.3281 - 13 1.4774 - 14 2.0547 - 15 2.0866 + 1 -20.6153 + 2 -1.2541 + 3 -0.5744 + 4 -0.5427 + 5 -0.4959 + 6 0.1442 + 7 0.2080 + 8 0.9202 + 9 0.9593 + 10 1.1125 + 11 1.1616 + 12 1.3281 + 13 1.4774 + 14 2.0547 + 15 2.0866 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.254090D+00 - MO Center= -1.1D-08, -1.6D-14, 2.5D-02, r^2= 5.3D-01 + MO Center= -1.1D-08, 8.1D-15, 2.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.515146 1 O s 2 0.492490 1 O s 1 -0.218543 1 O s Vector 3 Occ=2.000000D+00 E=-5.744451D-01 - MO Center= -6.1D-08, 1.3D-14, -1.6D-01, r^2= 1.0D+00 + MO Center= -6.1D-08, 2.2D-15, -1.6D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.482036 1 O px 7 0.345533 1 O px @@ -217578,55 +218458,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.188599 2 H s 19 0.188599 3 H s Vector 4 Occ=2.000000D+00 E=-5.427221D-01 - MO Center= 8.5D-08, 2.2D-14, -1.9D-04, r^2= 9.7D-01 + MO Center= 8.5D-08, -2.8D-15, -1.9D-04, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.505742 1 O pz 9 0.381384 1 O pz - 6 0.265181 1 O s 18 -0.159809 3 H s - 16 -0.159809 2 H s 19 -0.158091 3 H s - 17 -0.158091 2 H s 2 0.157375 1 O s + 6 0.265181 1 O s 16 -0.159809 2 H s + 18 -0.159809 3 H s 2 0.157375 1 O s + 17 -0.158091 2 H s 19 -0.158091 3 H s Vector 5 Occ=2.000000D+00 E=-4.959110D-01 - MO Center= -2.8D-09, 6.7D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= -2.8D-09, -1.1D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.653191 1 O py 8 0.497112 1 O py Vector 6 Occ=0.000000D+00 E= 1.441553D-01 - MO Center= 1.8D-07, -1.3D-14, -6.8D-01, r^2= 2.3D+00 + MO Center= 1.8D-07, 2.3D-15, -6.8D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.860559 1 O s 19 -0.795846 3 H s - 17 -0.795846 2 H s 9 -0.551822 1 O pz + 6 0.860559 1 O s 17 -0.795846 2 H s + 19 -0.795846 3 H s 9 -0.551822 1 O pz 5 -0.330881 1 O pz Vector 7 Occ=0.000000D+00 E= 2.080250D-01 - MO Center= -1.9D-07, -7.7D-16, -6.1D-01, r^2= 2.4D+00 + MO Center= -1.9D-07, 1.3D-16, -6.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.946588 2 H s 19 -0.946588 3 H s 7 0.662984 1 O px 3 0.393641 1 O px Vector 8 Occ=0.000000D+00 E= 9.202327D-01 - MO Center= 3.3D-07, -3.9D-17, -6.0D-01, r^2= 2.2D+00 + MO Center= 3.3D-07, 1.2D-16, -6.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.963419 3 H s 17 -0.963419 2 H s - 18 -0.838142 3 H s 16 0.838141 2 H s + 17 -0.963419 2 H s 19 0.963419 3 H s + 16 0.838141 2 H s 18 -0.838142 3 H s 12 0.333484 1 O dxz 3 0.186553 1 O px Vector 9 Occ=0.000000D+00 E= 9.592911D-01 - MO Center= -2.7D-07, -1.6D-14, -7.2D-01, r^2= 1.7D+00 + MO Center= -2.7D-07, -5.0D-15, -7.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.989411 1 O s 16 0.788721 2 H s 18 0.788721 3 H s 17 -0.780029 2 H s 19 -0.780029 3 H s 2 -0.445130 1 O s - 5 0.387362 1 O pz 13 -0.222850 1 O dyy - 9 -0.222523 1 O pz + 5 0.387362 1 O pz 9 -0.222523 1 O pz + 13 -0.222850 1 O dyy Vector 10 Occ=0.000000D+00 E= 1.112541D+00 - MO Center= 4.8D-09, -2.4D-13, 6.2D-01, r^2= 1.2D+00 + MO Center= 4.8D-09, -1.3D-15, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.176674 1 O s 2 -1.110041 1 O s @@ -217636,13 +218516,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.228355 3 H s Vector 11 Occ=0.000000D+00 E= 1.161592D+00 - MO Center= -2.3D-09, 1.8D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -2.3D-09, 5.1D-15, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043125 1 O py 4 -0.953618 1 O py Vector 12 Occ=0.000000D+00 E= 1.328129D+00 - MO Center= -1.5D-08, -1.6D-15, 2.4D-01, r^2= 1.2D+00 + MO Center= -1.5D-08, -4.8D-16, 2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.349229 1 O px 3 -0.982558 1 O px @@ -217650,23 +218530,23 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.181517 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.477373D+00 - MO Center= 5.7D-09, 2.0D-14, -2.9D-01, r^2= 1.1D+00 + MO Center= 5.7D-09, 5.9D-15, -2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.242398 1 O s 9 -1.208642 1 O pz 2 -1.004844 1 O s 5 0.698076 1 O pz - 10 -0.506357 1 O dxx 18 -0.452533 3 H s - 16 -0.452533 2 H s 15 -0.396636 1 O dzz + 10 -0.506357 1 O dxx 16 -0.452533 2 H s + 18 -0.452533 3 H s 15 -0.396636 1 O dzz 17 -0.329092 2 H s 19 -0.329092 3 H s Vector 14 Occ=0.000000D+00 E= 2.054748D+00 - MO Center= -1.4D-09, 1.3D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= -1.4D-09, 2.6D-16, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.922979 1 O dzz 10 -0.795563 1 O dxx Vector 15 Occ=0.000000D+00 E= 2.086565D+00 - MO Center= 3.7D-09, -1.1D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 3.7D-09, -2.0D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -217674,13 +218554,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.538820567899 0.000000000000 0.000000187553 - 0.000000000000 10.201395122751 0.000000000000 - 0.000000187553 0.000000000000 5.662574554852 + 4.538820567375 0.000000000000 0.000000187561 + 0.000000000000 10.201395123685 0.000000000000 + 0.000000187561 0.000000000000 5.662574556310 Mulliken analysis of the total density -------------------------------------- @@ -217696,15 +218576,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.995658 0.000000 -0.448141 2 2 0 0 -3.248206 0.000000 5.618609 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.749756 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.048419 0.000000 4.076974 @@ -217719,7 +218599,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 Dipole moment 0.9956578318 A.U. DMX -0.0000000006 DMXEFC 0.0000000000 @@ -217728,12 +218608,12 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 -EFC- dipole 0.0000000000 A.U. Total dipole 0.9956578318 A.U. - Dipole moment 2.5307289060 Debye(s) + Dipole moment 2.5307289058 Debye(s) DMX -0.0000000016 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.5307289060 DMZEFC 0.0000000000 + DMZ -2.5307289058 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.5307289060 DEBYE(S) + Total dipole 2.5307289058 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -217751,8 +218631,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -217766,7 +218646,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 123.0s + Forming initial guess at 238.5s Loading old vectors from job with title : @@ -217774,7 +218654,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 123.0s + Starting SCF solution at 238.5s @@ -217789,55 +218669,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9219532634 4.78D-02 2.22D-02 115.3 - 2 -75.9221925844 1.90D-03 8.37D-04 115.3 - 3 -75.9221932157 1.38D-06 6.31D-07 115.4 - 4 -75.9221932157 2.98D-08 1.44D-08 115.4 + 1 -75.9219532634 4.78D-02 2.22D-02 234.3 + 2 -75.9221925844 1.90D-03 8.37D-04 234.4 + 3 -75.9221932156 1.38D-06 6.31D-07 234.5 + 4 -75.9221932156 2.98D-08 1.44D-08 234.6 Final RHF results ------------------ - Total SCF energy = -75.922193215659 - One-electron energy = -119.395116679936 - Two-electron energy = 36.221570695304 - Nuclear repulsion energy = 7.251352768973 + Total SCF energy = -75.922193215639 + One-electron energy = -119.395116679516 + Two-electron energy = 36.221570695135 + Nuclear repulsion energy = 7.251352768742 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6111 - 2 -1.2528 - 3 -0.5826 - 4 -0.5359 - 5 -0.4936 - 6 0.1452 - 7 0.2145 - 8 0.9296 - 9 0.9554 - 10 1.1189 - 11 1.1634 - 12 1.3380 - 13 1.4536 - 14 2.0598 - 15 2.0844 + 1 -20.6111 + 2 -1.2528 + 3 -0.5826 + 4 -0.5359 + 5 -0.4936 + 6 0.1452 + 7 0.2145 + 8 0.9296 + 9 0.9554 + 10 1.1189 + 11 1.1634 + 12 1.3380 + 13 1.4536 + 14 2.0598 + 15 2.0844 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.252800D+00 - MO Center= -1.2D-08, -1.6D-14, 2.4D-02, r^2= 5.3D-01 + MO Center= -1.2D-08, 8.1D-15, 2.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.514151 1 O s 2 0.492018 1 O s 1 -0.218403 1 O s Vector 3 Occ=2.000000D+00 E=-5.825536D-01 - MO Center= -3.7D-08, 1.3D-14, -1.5D-01, r^2= 1.0D+00 + MO Center= -3.7D-08, 2.2D-15, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.477539 1 O px 7 0.341556 1 O px @@ -217845,45 +218725,45 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.183000 2 H s 19 0.183000 3 H s Vector 4 Occ=2.000000D+00 E=-5.359161D-01 - MO Center= 6.2D-08, 2.3D-14, 1.8D-02, r^2= 9.4D-01 + MO Center= 6.2D-08, -3.3D-15, 1.8D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.514200 1 O pz 9 0.389280 1 O pz - 6 0.262761 1 O s 18 -0.155960 3 H s - 16 -0.155960 2 H s 19 -0.154941 3 H s - 17 -0.154940 2 H s 2 0.153287 1 O s + 6 0.262761 1 O s 16 -0.155960 2 H s + 18 -0.155960 3 H s 17 -0.154940 2 H s + 19 -0.154941 3 H s 2 0.153287 1 O s Vector 5 Occ=2.000000D+00 E=-4.935940D-01 - MO Center= -2.9D-09, 6.6D-14, 1.3D-01, r^2= 5.9D-01 + MO Center= -2.9D-09, -1.1D-14, 1.3D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.652040 1 O py 8 0.498377 1 O py Vector 6 Occ=0.000000D+00 E= 1.452058D-01 - MO Center= 1.8D-07, -1.3D-14, -6.5D-01, r^2= 2.4D+00 + MO Center= 1.8D-07, 2.4D-15, -6.5D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.881524 1 O s 19 -0.806417 3 H s - 17 -0.806417 2 H s 9 -0.535735 1 O pz + 6 0.881524 1 O s 17 -0.806417 2 H s + 19 -0.806417 3 H s 9 -0.535735 1 O pz 5 -0.320965 1 O pz Vector 7 Occ=0.000000D+00 E= 2.145150D-01 - MO Center= -1.9D-07, -7.9D-16, -5.9D-01, r^2= 2.4D+00 + MO Center= -1.9D-07, 1.4D-16, -5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.952026 2 H s 19 -0.952026 3 H s 7 0.682370 1 O px 3 0.394339 1 O px Vector 8 Occ=0.000000D+00 E= 9.295633D-01 - MO Center= 5.3D-07, -1.5D-17, -5.5D-01, r^2= 2.2D+00 + MO Center= 5.3D-07, 8.3D-17, -5.5D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.936643 3 H s 17 -0.936643 2 H s - 18 -0.837248 3 H s 16 0.837247 2 H s + 17 -0.936643 2 H s 19 0.936643 3 H s + 16 0.837247 2 H s 18 -0.837248 3 H s 12 0.336975 1 O dxz 3 0.211106 1 O px Vector 9 Occ=0.000000D+00 E= 9.554038D-01 - MO Center= -4.7D-07, -1.8D-14, -6.9D-01, r^2= 1.8D+00 + MO Center= -4.7D-07, -5.4D-15, -6.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.929387 1 O s 16 0.799407 2 H s @@ -217893,7 +218773,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.192951 1 O pz Vector 10 Occ=0.000000D+00 E= 1.118899D+00 - MO Center= 5.9D-09, -2.5D-13, 6.2D-01, r^2= 1.2D+00 + MO Center= 5.9D-09, -4.3D-15, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.159617 1 O s 2 -1.096719 1 O s @@ -217903,13 +218783,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.239765 3 H s Vector 11 Occ=0.000000D+00 E= 1.163438D+00 - MO Center= -2.3D-09, 1.8D-13, 1.4D-01, r^2= 1.1D+00 + MO Center= -2.3D-09, 7.9D-15, 1.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.042542 1 O py 4 -0.954406 1 O py Vector 12 Occ=0.000000D+00 E= 1.338027D+00 - MO Center= -1.5D-08, -1.7D-15, 2.5D-01, r^2= 1.2D+00 + MO Center= -1.5D-08, -4.9D-16, 2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.370663 1 O px 3 -0.980938 1 O px @@ -217917,24 +218797,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.201165 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.453596D+00 - MO Center= 3.5D-09, 2.6D-14, -3.3D-01, r^2= 1.1D+00 + MO Center= 3.5D-09, 6.2D-15, -3.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.322730 1 O s 9 -1.181514 1 O pz 2 -1.040284 1 O s 5 0.696158 1 O pz - 10 -0.533583 1 O dxx 18 -0.417953 3 H s - 16 -0.417953 2 H s 15 -0.367844 1 O dzz + 10 -0.533583 1 O dxx 16 -0.417953 2 H s + 18 -0.417953 3 H s 15 -0.367844 1 O dzz 17 -0.361096 2 H s 19 -0.361095 3 H s Vector 14 Occ=0.000000D+00 E= 2.059829D+00 - MO Center= -1.2D-09, 2.4D-15, 1.7D-01, r^2= 6.1D-01 + MO Center= -1.2D-09, 6.9D-16, 1.7D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.965222 1 O dzz 10 -0.719325 1 O dxx 13 -0.215963 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.084403D+00 - MO Center= 1.1D-09, -1.1D-14, 1.4D-01, r^2= 6.1D-01 + MO Center= 1.1D-09, -2.0D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -217942,13 +218822,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 4.078516968006 0.000000000000 0.000000189775 - 0.000000000000 10.129668425292 0.000000000000 - 0.000000189775 0.000000000000 6.051151457286 + 4.078516967539 0.000000000000 0.000000189783 + 0.000000000000 10.129668425974 0.000000000000 + 0.000000189783 0.000000000000 6.051151458435 Mulliken analysis of the total density -------------------------------------- @@ -217971,8 +218851,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.963611 0.000000 -0.375117 2 2 0 0 -3.014361 0.000000 6.004169 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.739211 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.204107 0.000000 3.659533 @@ -217987,21 +218867,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9636107440 A.U. + Dipole moment 0.9636107439 A.U. DMX 0.0000000008 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9636107440 DMZEFC 0.0000000000 + DMZ -0.9636107439 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9636107440 A.U. + Total dipole 0.9636107439 A.U. - Dipole moment 2.4492727179 Debye(s) + Dipole moment 2.4492727177 Debye(s) DMX 0.0000000020 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.4492727179 DMZEFC 0.0000000000 + DMZ -2.4492727177 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.4492727179 DEBYE(S) + Total dipole 2.4492727177 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -218019,8 +218899,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -218034,7 +218914,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 123.2s + Forming initial guess at 238.8s Loading old vectors from job with title : @@ -218042,7 +218922,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 123.2s + Starting SCF solution at 238.8s @@ -218057,55 +218937,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9240244818 4.55D-02 2.09D-02 115.4 - 2 -75.9242256654 1.84D-03 9.10D-04 115.5 - 3 -75.9242263232 1.14D-06 6.80D-07 115.5 - 4 -75.9242263232 9.76D-08 7.05D-08 115.5 + 1 -75.9240244818 4.55D-02 2.09D-02 234.6 + 2 -75.9242256654 1.84D-03 9.10D-04 234.7 + 3 -75.9242263232 1.14D-06 6.80D-07 234.8 + 4 -75.9242263232 9.76D-08 7.05D-08 234.8 Final RHF results ------------------ - Total SCF energy = -75.924226323200 - One-electron energy = -119.457674127288 - Two-electron energy = 36.261877651198 - Nuclear repulsion energy = 7.271570152891 + Total SCF energy = -75.924226323187 + One-electron energy = -119.457674127055 + Two-electron energy = 36.261877651110 + Nuclear repulsion energy = 7.271570152757 - Time for solution = 0.1s + Time for solution = 0.2s Final eigenvalues ----------------- 1 - 1 -20.6069 - 2 -1.2509 - 3 -0.5897 - 4 -0.5285 - 5 -0.4911 - 6 0.1448 - 7 0.2202 - 8 0.9401 - 9 0.9483 - 10 1.1253 - 11 1.1654 - 12 1.3492 - 13 1.4278 - 14 2.0677 - 15 2.0826 + 1 -20.6069 + 2 -1.2509 + 3 -0.5897 + 4 -0.5285 + 5 -0.4911 + 6 0.1448 + 7 0.2202 + 8 0.9401 + 9 0.9483 + 10 1.1253 + 11 1.1654 + 12 1.3492 + 13 1.4278 + 14 2.0677 + 15 2.0826 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.250869D+00 - MO Center= -1.3D-08, -1.6D-14, 2.4D-02, r^2= 5.3D-01 + MO Center= -1.3D-08, 8.0D-15, 2.4D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.513325 1 O s 2 0.491668 1 O s 1 -0.218309 1 O s Vector 3 Occ=2.000000D+00 E=-5.897072D-01 - MO Center= -2.4D-08, 1.3D-14, -1.5D-01, r^2= 1.0D+00 + MO Center= -2.4D-08, 2.2D-15, -1.5D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.473541 1 O px 7 0.338375 1 O px @@ -218113,45 +218993,45 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.177979 2 H s 19 0.177979 3 H s Vector 4 Occ=2.000000D+00 E=-5.284534D-01 - MO Center= 5.0D-08, 2.5D-14, 3.2D-02, r^2= 9.3D-01 + MO Center= 5.0D-08, -3.9D-15, 3.2D-02, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.521899 1 O pz 9 0.397022 1 O pz - 6 0.259846 1 O s 19 -0.152551 3 H s + 6 0.259846 1 O s 16 -0.152291 2 H s 17 -0.152551 2 H s 18 -0.152291 3 H s - 16 -0.152291 2 H s + 19 -0.152551 3 H s Vector 5 Occ=2.000000D+00 E=-4.910605D-01 - MO Center= -3.0D-09, 6.5D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -3.0D-09, -9.7D-15, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.650913 1 O py 8 0.499616 1 O py Vector 6 Occ=0.000000D+00 E= 1.448123D-01 - MO Center= 1.8D-07, -1.3D-14, -6.1D-01, r^2= 2.5D+00 + MO Center= 1.8D-07, 2.5D-15, -6.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.897256 1 O s 19 -0.813011 3 H s - 17 -0.813011 2 H s 9 -0.518014 1 O pz + 6 0.897256 1 O s 17 -0.813011 2 H s + 19 -0.813011 3 H s 9 -0.518014 1 O pz 5 -0.311683 1 O pz Vector 7 Occ=0.000000D+00 E= 2.202094D-01 - MO Center= -1.9D-07, -7.9D-16, -5.7D-01, r^2= 2.5D+00 + MO Center= -1.9D-07, 1.4D-16, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.957598 2 H s 19 -0.957598 3 H s 7 0.700433 1 O px 3 0.394437 1 O px Vector 8 Occ=0.000000D+00 E= 9.401041D-01 - MO Center= 1.7D-06, -5.4D-17, -5.1D-01, r^2= 2.2D+00 + MO Center= 1.7D-06, 1.1D-16, -5.1D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.913051 3 H s 17 -0.913049 2 H s - 18 -0.836581 3 H s 16 0.836580 2 H s + 17 -0.913049 2 H s 19 0.913051 3 H s + 16 0.836580 2 H s 18 -0.836581 3 H s 12 0.338608 1 O dxz 3 0.238732 1 O px Vector 9 Occ=0.000000D+00 E= 9.483107D-01 - MO Center= -1.7D-06, -2.0D-14, -6.5D-01, r^2= 1.8D+00 + MO Center= -1.7D-06, -5.9D-15, -6.5D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.858328 1 O s 16 0.809440 2 H s @@ -218161,7 +219041,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 9 -0.162252 1 O pz Vector 10 Occ=0.000000D+00 E= 1.125267D+00 - MO Center= 7.0D-09, -2.6D-13, 6.2D-01, r^2= 1.2D+00 + MO Center= 7.0D-09, -6.8D-15, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.141918 1 O s 2 -1.083511 1 O s @@ -218171,13 +219051,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.250785 3 H s Vector 11 Occ=0.000000D+00 E= 1.165435D+00 - MO Center= -2.4D-09, 1.9D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.4D-09, 1.0D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041973 1 O py 4 -0.955175 1 O py Vector 12 Occ=0.000000D+00 E= 1.349204D+00 - MO Center= -1.5D-08, -1.7D-15, 2.6D-01, r^2= 1.2D+00 + MO Center= -1.5D-08, -6.6D-16, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.392236 1 O px 3 -0.977809 1 O px @@ -218185,24 +219065,24 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 0.224539 1 O dxz Vector 13 Occ=0.000000D+00 E= 1.427809D+00 - MO Center= 7.5D-10, 3.4D-14, -3.6D-01, r^2= 1.1D+00 + MO Center= 7.5D-10, 6.5D-15, -3.6D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.390633 1 O s 9 -1.148416 1 O pz 2 -1.072344 1 O s 5 0.695261 1 O pz 10 -0.549439 1 O dxx 17 -0.391606 2 H s - 19 -0.391606 3 H s 18 -0.376597 3 H s - 16 -0.376597 2 H s 15 -0.346579 1 O dzz + 19 -0.391606 3 H s 16 -0.376597 2 H s + 18 -0.376597 3 H s 15 -0.346579 1 O dzz Vector 14 Occ=0.000000D+00 E= 2.067706D+00 - MO Center= -1.2D-09, 2.8D-15, 1.7D-01, r^2= 6.2D-01 + MO Center= -1.2D-09, 1.6D-15, 1.7D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.993403 1 O dzz 10 -0.639590 1 O dxx 13 -0.315099 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.082565D+00 - MO Center= 2.6D-10, -1.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= 2.6D-10, -1.7D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -218210,13 +219090,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.642818503557 0.000000000000 0.000000191860 - 0.000000000000 10.095440589065 0.000000000000 - 0.000000191860 0.000000000000 6.452622085508 + 3.642818503144 0.000000000000 0.000000191868 + 0.000000000000 10.095440589468 0.000000000000 + 0.000000191868 0.000000000000 6.452622086324 Mulliken analysis of the total density -------------------------------------- @@ -218239,8 +219119,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.929540 0.000000 -0.302093 2 2 0 0 -2.776827 0.000000 6.402522 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.732064 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.356836 0.000000 3.265152 @@ -218255,21 +219135,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.9295403398 A.U. + Dipole moment 0.9295403397 A.U. DMX 0.0000000024 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.9295403398 DMZEFC 0.0000000000 + DMZ -0.9295403397 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.9295403398 A.U. + Total dipole 0.9295403397 A.U. - Dipole moment 2.3626737338 Debye(s) + Dipole moment 2.3626737337 Debye(s) DMX 0.0000000061 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.3626737338 DMZEFC 0.0000000000 + DMZ -2.3626737337 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.3626737338 DEBYE(S) + Total dipole 2.3626737337 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -218287,8 +219167,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -218302,7 +219182,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 123.3s + Forming initial guess at 239.0s Loading old vectors from job with title : @@ -218310,7 +219190,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 123.3s + Starting SCF solution at 239.0s @@ -218325,55 +219205,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9237100273 4.40D-02 2.02D-02 115.6 - 2 -75.9238856919 1.77D-03 9.19D-04 115.6 - 3 -75.9238863366 1.22D-06 7.81D-07 115.6 - 4 -75.9238863366 2.65D-08 1.42D-08 115.7 + 1 -75.9237100273 4.40D-02 2.02D-02 234.9 + 2 -75.9238856919 1.77D-03 9.19D-04 234.9 + 3 -75.9238863365 1.22D-06 7.81D-07 235.0 + 4 -75.9238863365 2.65D-08 1.42D-08 235.1 Final RHF results ------------------ - Total SCF energy = -75.923886336553 - One-electron energy = -119.495624553952 - Two-electron energy = 36.292598498928 - Nuclear repulsion energy = 7.279139718471 + Total SCF energy = -75.923886336545 + One-electron energy = -119.495624553963 + Two-electron energy = 36.292598498972 + Nuclear repulsion energy = 7.279139718446 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.6026 - 2 -1.2483 - 3 -0.5957 - 4 -0.5204 - 5 -0.4883 - 6 0.1429 - 7 0.2251 - 8 0.9385 - 9 0.9513 - 10 1.1316 - 11 1.1676 - 12 1.3620 - 13 1.4019 - 14 2.0773 - 15 2.0811 + 1 -20.6026 + 2 -1.2483 + 3 -0.5957 + 4 -0.5204 + 5 -0.4883 + 6 0.1429 + 7 0.2251 + 8 0.9385 + 9 0.9513 + 10 1.1316 + 11 1.1676 + 12 1.3620 + 13 1.4019 + 14 2.0773 + 15 2.0811 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.248263D+00 - MO Center= -1.4D-08, -1.6D-14, 2.5D-02, r^2= 5.3D-01 + MO Center= -1.4D-08, 8.0D-15, 2.5D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.512742 1 O s 2 0.491404 1 O s 1 -0.218260 1 O s Vector 3 Occ=2.000000D+00 E=-5.956768D-01 - MO Center= -1.6D-08, 1.3D-14, -1.4D-01, r^2= 1.0D+00 + MO Center= -1.6D-08, 2.1D-15, -1.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.469864 1 O px 7 0.335930 1 O px @@ -218381,45 +219261,45 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.173690 2 H s 19 0.173690 3 H s Vector 4 Occ=2.000000D+00 E=-5.204171D-01 - MO Center= 4.3D-08, 2.7D-14, 4.4D-02, r^2= 9.1D-01 + MO Center= 4.3D-08, -4.8D-15, 4.4D-02, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.529009 1 O pz 9 0.404736 1 O pz - 6 0.256283 1 O s 19 -0.150795 3 H s - 17 -0.150794 2 H s + 6 0.256283 1 O s 17 -0.150794 2 H s + 19 -0.150795 3 H s Vector 5 Occ=2.000000D+00 E=-4.882882D-01 - MO Center= -3.1D-09, 6.3D-14, 1.2D-01, r^2= 5.9D-01 + MO Center= -3.1D-09, -8.6D-15, 1.2D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.649807 1 O py 8 0.500834 1 O py Vector 6 Occ=0.000000D+00 E= 1.429231D-01 - MO Center= 1.7D-07, -1.2D-14, -5.7D-01, r^2= 2.5D+00 + MO Center= 1.7D-07, 2.6D-15, -5.7D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.907573 1 O s 19 -0.815575 3 H s - 17 -0.815575 2 H s 9 -0.498660 1 O pz + 6 0.907573 1 O s 17 -0.815575 2 H s + 19 -0.815575 3 H s 9 -0.498660 1 O pz 5 -0.302871 1 O pz Vector 7 Occ=0.000000D+00 E= 2.250715D-01 - MO Center= -1.9D-07, -7.9D-16, -5.5D-01, r^2= 2.6D+00 + MO Center= -1.9D-07, 1.2D-16, -5.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.962761 2 H s 19 -0.962761 3 H s 7 0.717160 1 O px 3 0.394150 1 O px Vector 8 Occ=0.000000D+00 E= 9.385314D-01 - MO Center= 1.2D-06, -2.3D-14, -6.2D-01, r^2= 1.9D+00 + MO Center= 1.2D-06, -6.2D-15, -6.2D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.817793 3 H s 16 0.817792 2 H s - 6 0.781780 1 O s 19 -0.775465 3 H s - 17 -0.775464 2 H s 2 -0.342789 1 O s + 16 0.817792 2 H s 18 0.817793 3 H s + 6 0.781780 1 O s 17 -0.775464 2 H s + 19 -0.775465 3 H s 2 -0.342789 1 O s 5 0.307001 1 O pz 13 -0.184987 1 O dyy Vector 9 Occ=0.000000D+00 E= 9.512733D-01 - MO Center= -1.1D-06, -7.3D-17, -4.7D-01, r^2= 2.2D+00 + MO Center= -1.1D-06, 1.1D-16, -4.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.893101 2 H s 19 -0.893100 3 H s @@ -218427,7 +219307,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.337702 1 O dxz 3 -0.269301 1 O px Vector 10 Occ=0.000000D+00 E= 1.131638D+00 - MO Center= 7.9D-09, -2.7D-13, 6.2D-01, r^2= 1.1D+00 + MO Center= 7.9D-09, -1.1D-14, 6.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.123044 1 O s 2 -1.070173 1 O s @@ -218437,39 +219317,39 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.260962 3 H s Vector 11 Occ=0.000000D+00 E= 1.167597D+00 - MO Center= -2.5D-09, 1.9D-13, 1.3D-01, r^2= 1.1D+00 + MO Center= -2.5D-09, 1.4D-14, 1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.041415 1 O py 4 -0.955927 1 O py Vector 12 Occ=0.000000D+00 E= 1.362032D+00 - MO Center= -1.4D-08, -1.7D-15, 2.6D-01, r^2= 1.2D+00 + MO Center= -1.4D-08, -5.5D-16, 2.6D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.413410 1 O px 3 -0.972888 1 O px 17 0.416228 2 H s 19 -0.416228 3 H s - 12 0.251677 1 O dxz 18 -0.156213 3 H s - 16 0.156213 2 H s + 12 0.251677 1 O dxz 16 0.156213 2 H s + 18 -0.156213 3 H s Vector 13 Occ=0.000000D+00 E= 1.401928D+00 - MO Center= -3.1D-09, 4.3D-14, -3.9D-01, r^2= 1.1D+00 + MO Center= -3.1D-09, 6.4D-15, -3.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.445547 1 O s 9 -1.110848 1 O pz 2 -1.100654 1 O s 5 0.694488 1 O pz 10 -0.555748 1 O dxx 17 -0.419356 2 H s 19 -0.419356 3 H s 15 -0.333226 1 O dzz - 18 -0.331457 3 H s 16 -0.331457 2 H s + 16 -0.331457 2 H s 18 -0.331457 3 H s Vector 14 Occ=0.000000D+00 E= 2.077316D+00 - MO Center= -1.1D-09, 3.0D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.1D-09, 1.6D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008685 1 O dzz 10 -0.559100 1 O dxx 13 -0.406806 1 O dyy Vector 15 Occ=0.000000D+00 E= 2.081149D+00 - MO Center= -2.0D-10, -1.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -2.0D-10, -1.9D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -218477,13 +219357,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.09544760 + x = -0.00000000 y = 0.00000000 z = 0.09544760 moments of inertia (a.u.) ------------------ - 3.231725174554 0.000000000000 0.000000193809 - 0.000000000000 10.098711614070 0.000000000000 - 0.000000193809 0.000000000000 6.866986439516 + 3.231725173509 0.000000000000 0.000000193817 + 0.000000000000 10.098711614205 0.000000000000 + 0.000000193817 0.000000000000 6.866986440696 Mulliken analysis of the total density -------------------------------------- @@ -218506,8 +219386,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.893550 0.000000 -0.229069 2 2 0 0 -2.535427 0.000000 6.813669 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.728475 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.505939 0.000000 2.893829 @@ -218522,21 +219402,21 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------- Center of mass (in au) is the expansion point - X = 0.0000000 Y = 0.0000000 Z = 0.0954476 + X = -0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8935504567 A.U. + Dipole moment 0.8935504566 A.U. DMX 0.0000000042 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8935504567 DMZEFC 0.0000000000 + DMZ -0.8935504566 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8935504567 A.U. + Total dipole 0.8935504566 A.U. - Dipole moment 2.2711958842 Debye(s) + Dipole moment 2.2711958839 Debye(s) DMX 0.0000000108 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.2711958842 DMZEFC 0.0000000000 + DMZ -2.2711958839 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.2711958842 DEBYE(S) + Total dipole 2.2711958839 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -218554,8 +219434,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -218569,7 +219449,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 123.5s + Forming initial guess at 239.3s Loading old vectors from job with title : @@ -218577,7 +219457,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 123.5s + Starting SCF solution at 239.3s @@ -218592,55 +219472,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9210348219 4.35D-02 2.06D-02 115.7 - 2 -75.9211960823 1.67D-03 7.81D-04 115.7 - 3 -75.9211966360 1.09D-06 7.47D-07 115.8 - 4 -75.9211966360 2.23D-08 1.25D-08 115.8 + 1 -75.9210348219 4.35D-02 2.06D-02 235.1 + 2 -75.9211960823 1.67D-03 7.81D-04 235.2 + 3 -75.9211966360 1.09D-06 7.47D-07 235.3 + 4 -75.9211966360 2.23D-08 1.25D-08 235.4 Final RHF results ------------------ - Total SCF energy = -75.921196635984 - One-electron energy = -119.508686179101 - Two-electron energy = 36.313755209705 - Nuclear repulsion energy = 7.273734333412 + Total SCF energy = -75.921196635983 + One-electron energy = -119.508686179294 + Two-electron energy = 36.313755209830 + Nuclear repulsion energy = 7.273734333481 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5982 - 2 -1.2450 - 3 -0.6003 - 4 -0.5119 - 5 -0.4853 - 6 0.1395 - 7 0.2291 - 8 0.9268 - 9 0.9624 - 10 1.1380 - 11 1.1699 - 12 1.3769 - 13 1.3773 - 14 2.0803 - 15 2.0877 + 1 -20.5982 + 2 -1.2450 + 3 -0.6003 + 4 -0.5119 + 5 -0.4853 + 6 0.1395 + 7 0.2291 + 8 0.9268 + 9 0.9624 + 10 1.1380 + 11 1.1699 + 12 1.3769 + 13 1.3773 + 14 2.0803 + 15 2.0877 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.244955D+00 - MO Center= -1.4D-08, -1.6D-14, 2.6D-02, r^2= 5.3D-01 + MO Center= -1.4D-08, 7.9D-15, 2.6D-02, r^2= 5.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.512461 1 O s 2 0.491194 1 O s 1 -0.218253 1 O s Vector 3 Occ=2.000000D+00 E=-6.002690D-01 - MO Center= -1.1D-08, 1.3D-14, -1.3D-01, r^2= 1.1D+00 + MO Center= -1.1D-08, 2.1D-15, -1.3D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.466352 1 O px 7 0.334155 1 O px @@ -218648,44 +219528,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.170242 2 H s 19 0.170242 3 H s Vector 4 Occ=2.000000D+00 E=-5.119035D-01 - MO Center= 3.9D-08, 3.0D-14, 5.4D-02, r^2= 9.0D-01 + MO Center= 3.9D-08, -6.0D-15, 5.4D-02, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.535674 1 O pz 9 0.412509 1 O pz 6 0.251933 1 O s Vector 5 Occ=2.000000D+00 E=-4.852515D-01 - MO Center= -3.2D-09, 6.0D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -3.2D-09, -7.2D-15, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.648717 1 O py 8 0.502037 1 O py Vector 6 Occ=0.000000D+00 E= 1.395123D-01 - MO Center= 1.7D-07, -1.2D-14, -5.3D-01, r^2= 2.6D+00 + MO Center= 1.7D-07, 2.6D-15, -5.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.912446 1 O s 19 -0.814180 3 H s - 17 -0.814180 2 H s 9 -0.477741 1 O pz + 6 0.912446 1 O s 17 -0.814180 2 H s + 19 -0.814180 3 H s 9 -0.477741 1 O pz 5 -0.294344 1 O pz Vector 7 Occ=0.000000D+00 E= 2.290936D-01 - MO Center= -1.9D-07, -8.1D-16, -5.2D-01, r^2= 2.6D+00 + MO Center= -1.9D-07, 1.1D-16, -5.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.967052 2 H s 19 -0.967052 3 H s 7 0.732521 1 O px 3 0.393668 1 O px Vector 8 Occ=0.000000D+00 E= 9.268118D-01 - MO Center= 4.9D-07, -2.6D-14, -5.8D-01, r^2= 2.0D+00 + MO Center= 4.9D-07, -6.6D-15, -5.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.823821 3 H s 16 0.823821 2 H s - 19 -0.774748 3 H s 17 -0.774748 2 H s + 16 0.823821 2 H s 18 0.823821 3 H s + 17 -0.774748 2 H s 19 -0.774748 3 H s 6 0.705719 1 O s 2 -0.302217 1 O s 5 0.275821 1 O pz 13 -0.169005 1 O dyy Vector 9 Occ=0.000000D+00 E= 9.624045D-01 - MO Center= -4.1D-07, -5.1D-17, -4.3D-01, r^2= 2.2D+00 + MO Center= -4.1D-07, 1.1D-16, -4.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.877020 2 H s 19 -0.877019 3 H s @@ -218693,7 +219573,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.333490 1 O dxz 3 -0.302291 1 O px Vector 10 Occ=0.000000D+00 E= 1.138001D+00 - MO Center= 8.6D-09, -2.8D-13, 6.1D-01, r^2= 1.1D+00 + MO Center= 8.6D-09, -1.5D-14, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.102965 1 O s 2 -1.056694 1 O s @@ -218703,22 +219583,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.270037 3 H s Vector 11 Occ=0.000000D+00 E= 1.169943D+00 - MO Center= -2.5D-09, 2.0D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.5D-09, 1.8D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040864 1 O py 4 -0.956667 1 O py Vector 12 Occ=0.000000D+00 E= 1.376906D+00 - MO Center= 2.4D-07, -1.8D-15, 2.7D-01, r^2= 1.2D+00 + MO Center= 2.4D-07, -5.2D-16, 2.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.433529 1 O px 3 -0.965992 1 O px - 19 -0.403429 3 H s 17 0.403428 2 H s - 12 0.282180 1 O dxz 18 -0.185673 3 H s - 16 0.185672 2 H s + 17 0.403428 2 H s 19 -0.403429 3 H s + 12 0.282180 1 O dxz 16 0.185672 2 H s + 18 -0.185673 3 H s Vector 13 Occ=0.000000D+00 E= 1.377314D+00 - MO Center= -2.6D-07, 5.4D-14, -4.1D-01, r^2= 1.1D+00 + MO Center= -2.6D-07, 6.7D-15, -4.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.487201 1 O s 2 -1.124805 1 O s @@ -218728,13 +219608,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 16 -0.285602 2 H s 18 -0.285602 3 H s Vector 14 Occ=0.000000D+00 E= 2.080254D+00 - MO Center= -5.1D-10, -1.1D-14, 1.3D-01, r^2= 6.1D-01 + MO Center= -5.1D-10, -2.2D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.087652D+00 - MO Center= -1.2D-09, 3.3D-15, 1.6D-01, r^2= 6.2D-01 + MO Center= -1.2D-09, 2.0D-15, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.012852 1 O dzz 13 -0.489769 1 O dyy @@ -218747,9 +219627,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.845236980996 0.000000000000 0.000000195622 - 0.000000000000 10.139481500308 0.000000000000 - 0.000000195622 0.000000000000 7.294244519312 + 2.845236980041 0.000000000000 0.000000195629 + 0.000000000000 10.139481500175 0.000000000000 + 0.000000195629 0.000000000000 7.294244520135 Mulliken analysis of the total density -------------------------------------- @@ -218772,8 +219652,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.855643 0.000000 -0.156045 2 2 0 0 -2.289661 0.000000 7.237610 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.728517 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.650859 0.000000 2.545566 @@ -218790,19 +219670,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8556427186 A.U. + Dipole moment 0.8556427185 A.U. DMX 0.0000000063 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8556427186 DMZEFC 0.0000000000 + DMZ -0.8556427185 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8556427186 A.U. + Total dipole 0.8556427185 A.U. - Dipole moment 2.1748432964 Debye(s) + Dipole moment 2.1748432962 Debye(s) DMX 0.0000000160 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.1748432964 DMZEFC 0.0000000000 + DMZ -2.1748432962 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.1748432964 DEBYE(S) + Total dipole 2.1748432962 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -218820,8 +219700,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -218835,7 +219715,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 123.6s + Forming initial guess at 239.6s Loading old vectors from job with title : @@ -218843,7 +219723,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 123.6s + Starting SCF solution at 239.6s @@ -218858,55 +219738,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9160690559 4.38D-02 2.07D-02 115.8 - 2 -75.9162256755 1.59D-03 1.04D-03 115.9 - 3 -75.9162262358 1.22D-06 7.05D-07 115.9 - 4 -75.9162262358 2.99D-08 1.30D-08 116.0 + 1 -75.9160690559 4.38D-02 2.07D-02 235.4 + 2 -75.9162256755 1.59D-03 1.04D-03 235.5 + 3 -75.9162262358 1.22D-06 7.05D-07 235.6 + 4 -75.9162262358 2.99D-08 1.30D-08 235.7 Final RHF results ------------------ - Total SCF energy = -75.916226235782 - One-electron energy = -119.497061659682 - Two-electron energy = 36.325571360697 - Nuclear repulsion energy = 7.255264063202 + Total SCF energy = -75.916226235787 + One-electron energy = -119.497061660067 + Two-electron energy = 36.325571360906 + Nuclear repulsion energy = 7.255264063374 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5938 - 2 -1.2409 - 3 -0.6033 - 4 -0.5030 - 5 -0.4819 - 6 0.1346 - 7 0.2323 - 8 0.9140 - 9 0.9728 - 10 1.1443 - 11 1.1725 - 12 1.3547 - 13 1.3942 - 14 2.0800 - 15 2.0980 + 1 -20.5938 + 2 -1.2409 + 3 -0.6033 + 4 -0.5030 + 5 -0.4819 + 6 0.1346 + 7 0.2323 + 8 0.9140 + 9 0.9728 + 10 1.1443 + 11 1.1725 + 12 1.3547 + 13 1.3942 + 14 2.0800 + 15 2.0980 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.240923D+00 - MO Center= -1.5D-08, -1.6D-14, 2.8D-02, r^2= 5.4D-01 + MO Center= -1.5D-08, 7.9D-15, 2.8D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.512527 1 O s 2 0.491008 1 O s 1 -0.218287 1 O s Vector 3 Occ=2.000000D+00 E=-6.033286D-01 - MO Center= -7.0D-09, 1.3D-14, -1.2D-01, r^2= 1.1D+00 + MO Center= -7.0D-09, 2.1D-15, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.462869 1 O px 7 0.332976 1 O px @@ -218914,44 +219794,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.167722 2 H s 19 0.167722 3 H s Vector 4 Occ=2.000000D+00 E=-5.030191D-01 - MO Center= 3.5D-08, 3.5D-14, 6.2D-02, r^2= 8.9D-01 + MO Center= 3.5D-08, -7.7D-15, 6.2D-02, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.542016 1 O pz 9 0.420393 1 O pz 6 0.246667 1 O s Vector 5 Occ=2.000000D+00 E=-4.819226D-01 - MO Center= -3.3D-09, 5.5D-14, 1.1D-01, r^2= 5.9D-01 + MO Center= -3.3D-09, -5.0D-15, 1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.647636 1 O py 8 0.503230 1 O py Vector 6 Occ=0.000000D+00 E= 1.345824D-01 - MO Center= 1.7D-07, -1.1D-14, -4.9D-01, r^2= 2.6D+00 + MO Center= 1.7D-07, 2.5D-15, -4.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.912014 1 O s 19 -0.809043 3 H s - 17 -0.809043 2 H s 9 -0.455372 1 O pz + 6 0.912014 1 O s 17 -0.809043 2 H s + 19 -0.809043 3 H s 9 -0.455372 1 O pz 5 -0.285901 1 O pz Vector 7 Occ=0.000000D+00 E= 2.322923D-01 - MO Center= -1.9D-07, -7.8D-16, -4.9D-01, r^2= 2.7D+00 + MO Center= -1.9D-07, 9.0D-17, -4.9D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.970084 2 H s 19 -0.970083 3 H s 7 0.746471 1 O px 3 0.393164 1 O px Vector 8 Occ=0.000000D+00 E= 9.140404D-01 - MO Center= 3.2D-07, -2.9D-14, -5.5D-01, r^2= 2.0D+00 + MO Center= 3.2D-07, -6.8D-15, -5.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.827391 3 H s 16 0.827391 2 H s - 19 -0.775739 3 H s 17 -0.775739 2 H s + 16 0.827391 2 H s 18 0.827391 3 H s + 17 -0.775739 2 H s 19 -0.775739 3 H s 6 0.635478 1 O s 2 -0.262688 1 O s 5 0.244795 1 O pz 13 -0.153054 1 O dyy Vector 9 Occ=0.000000D+00 E= 9.727839D-01 - MO Center= -2.5D-07, -5.0D-17, -4.0D-01, r^2= 2.2D+00 + MO Center= -2.5D-07, 1.3D-16, -4.0D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.864738 2 H s 19 -0.864737 3 H s @@ -218959,7 +219839,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 3 -0.336700 1 O px 12 -0.325257 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.144341D+00 - MO Center= 9.0D-09, -3.0D-13, 6.1D-01, r^2= 1.1D+00 + MO Center= 9.0D-09, -2.0D-14, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.082168 1 O s 2 -1.043310 1 O s @@ -218969,38 +219849,38 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.277950 3 H s Vector 11 Occ=0.000000D+00 E= 1.172498D+00 - MO Center= -2.6D-09, 2.1D-13, 1.2D-01, r^2= 1.1D+00 + MO Center= -2.6D-09, 2.3D-14, 1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.040318 1 O py 4 -0.957398 1 O py Vector 12 Occ=0.000000D+00 E= 1.354705D+00 - MO Center= -3.2D-09, 6.6D-14, -4.2D-01, r^2= 1.1D+00 + MO Center= -3.2D-09, 6.7D-15, -4.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.515673 1 O s 2 -1.144468 1 O s 9 -1.028287 1 O pz 5 0.690393 1 O pz 10 -0.549276 1 O dxx 17 -0.461733 2 H s 19 -0.461733 3 H s 15 -0.325358 1 O dzz - 13 -0.268385 1 O dyy 18 -0.241677 3 H s + 13 -0.268385 1 O dyy 16 -0.241677 2 H s Vector 13 Occ=0.000000D+00 E= 1.394200D+00 - MO Center= -1.6D-08, -1.9D-15, 2.8D-01, r^2= 1.2D+00 + MO Center= -1.6D-08, -6.9D-16, 2.8D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.451885 1 O px 3 -0.957167 1 O px 17 0.387520 2 H s 19 -0.387520 3 H s - 12 0.315094 1 O dxz 18 -0.218598 3 H s - 16 0.218598 2 H s + 12 0.315094 1 O dxz 16 0.218598 2 H s + 18 -0.218598 3 H s Vector 14 Occ=0.000000D+00 E= 2.079975D+00 - MO Center= -7.3D-10, -1.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -7.3D-10, -1.7D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.097962D+00 - MO Center= -1.3D-09, 3.2D-15, 1.5D-01, r^2= 6.2D-01 + MO Center= -1.3D-09, 1.9D-15, 1.5D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008165 1 O dzz 13 -0.562795 1 O dyy @@ -219013,9 +219893,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.483353922883 0.000000000000 0.000000197298 - 0.000000000000 10.217750247778 0.000000000000 - 0.000000197298 0.000000000000 7.734396324895 + 2.483353922014 0.000000000000 0.000000197306 + 0.000000000000 10.217750247350 0.000000000000 + 0.000000197306 0.000000000000 7.734396325337 Mulliken analysis of the total density -------------------------------------- @@ -219038,8 +219918,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.815747 0.000000 -0.083021 2 2 0 0 -2.038776 0.000000 7.674345 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.732178 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.791104 0.000000 2.220362 @@ -219056,19 +219936,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.8157473920 A.U. + Dipole moment 0.8157473919 A.U. DMX 0.0000000086 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.8157473920 DMZEFC 0.0000000000 + DMZ -0.8157473919 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.8157473920 A.U. + Total dipole 0.8157473919 A.U. - Dipole moment 2.0734387246 Debye(s) + Dipole moment 2.0734387244 Debye(s) DMX 0.0000000219 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -2.0734387246 DMZEFC 0.0000000000 + DMZ -2.0734387244 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 2.0734387246 DEBYE(S) + Total dipole 2.0734387244 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -219086,8 +219966,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -219101,7 +219981,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 123.8s + Forming initial guess at 239.9s Loading old vectors from job with title : @@ -219109,7 +219989,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 123.8s + Starting SCF solution at 239.9s @@ -219124,55 +220004,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9089226894 4.50D-02 2.05D-02 116.0 - 2 -75.9090832540 1.82D-03 1.13D-03 116.0 - 3 -75.9090840415 1.69D-06 1.06D-06 116.1 - 4 -75.9090840415 3.02D-08 1.28D-08 116.1 + 1 -75.9089226894 4.50D-02 2.05D-02 235.7 + 2 -75.9090832541 1.82D-03 1.13D-03 235.8 + 3 -75.9090840415 1.69D-06 1.06D-06 235.9 + 4 -75.9090840415 3.02D-08 1.28D-08 236.0 Final RHF results ------------------ - Total SCF energy = -75.909084041533 - One-electron energy = -119.461422373898 - Two-electron energy = 36.328460783274 - Nuclear repulsion energy = 7.223877549092 + Total SCF energy = -75.909084041546 + One-electron energy = -119.461422374489 + Two-electron energy = 36.328460783573 + Nuclear repulsion energy = 7.223877549370 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5892 - 2 -1.2362 - 3 -0.6047 - 4 -0.4939 - 5 -0.4783 - 6 0.1282 - 7 0.2347 - 8 0.9011 - 9 0.9817 - 10 1.1506 - 11 1.1753 - 12 1.3344 - 13 1.4142 - 14 2.0804 - 15 2.1078 + 1 -20.5892 + 2 -1.2362 + 3 -0.6047 + 4 -0.4939 + 5 -0.4783 + 6 0.1282 + 7 0.2347 + 8 0.9011 + 9 0.9817 + 10 1.1506 + 11 1.1753 + 12 1.3344 + 13 1.4142 + 14 2.0804 + 15 2.1078 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.236157D+00 - MO Center= -1.6D-08, -1.6D-14, 3.0D-02, r^2= 5.4D-01 + MO Center= -1.6D-08, 7.8D-15, 3.0D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.512964 1 O s 2 0.490823 1 O s 1 -0.218359 1 O s Vector 3 Occ=2.000000D+00 E=-6.047410D-01 - MO Center= -4.1D-09, 1.3D-14, -1.2D-01, r^2= 1.1D+00 + MO Center= -4.1D-09, 2.1D-15, -1.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.459295 1 O px 7 0.332307 1 O px @@ -219180,44 +220060,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.166196 2 H s 19 0.166196 3 H s Vector 4 Occ=2.000000D+00 E=-4.938769D-01 - MO Center= 3.2D-08, 4.3D-14, 6.8D-02, r^2= 8.8D-01 + MO Center= 3.2D-08, -1.1D-14, 6.8D-02, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.548144 1 O pz 9 0.428409 1 O pz 6 0.240373 1 O s Vector 5 Occ=2.000000D+00 E=-4.782727D-01 - MO Center= -3.4D-09, 4.6D-14, 1.0D-01, r^2= 5.9D-01 + MO Center= -3.4D-09, -1.5D-15, 1.0D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.646556 1 O py 8 0.504422 1 O py Vector 6 Occ=0.000000D+00 E= 1.281687D-01 - MO Center= 1.7D-07, -1.1D-14, -4.5D-01, r^2= 2.7D+00 + MO Center= 1.7D-07, 2.5D-15, -4.5D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.906564 1 O s 19 -0.800527 3 H s - 17 -0.800527 2 H s 9 -0.431705 1 O pz + 6 0.906564 1 O s 17 -0.800527 2 H s + 19 -0.800527 3 H s 9 -0.431705 1 O pz 5 -0.277333 1 O pz Vector 7 Occ=0.000000D+00 E= 2.347030D-01 - MO Center= -1.9D-07, -7.8D-16, -4.6D-01, r^2= 2.8D+00 + MO Center= -1.9D-07, 9.3D-17, -4.6D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.971534 2 H s 19 -0.971534 3 H s 7 0.758958 1 O px 3 0.392786 1 O px Vector 8 Occ=0.000000D+00 E= 9.011278D-01 - MO Center= 2.6D-07, -3.1D-14, -5.1D-01, r^2= 2.1D+00 + MO Center= 2.6D-07, -7.1D-15, -5.1D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.828825 3 H s 16 0.828825 2 H s - 19 -0.778957 3 H s 17 -0.778957 2 H s + 16 0.828825 2 H s 18 0.828825 3 H s + 17 -0.778957 2 H s 19 -0.778957 3 H s 6 0.574909 1 O s 2 -0.226220 1 O s 5 0.215140 1 O pz Vector 9 Occ=0.000000D+00 E= 9.817148D-01 - MO Center= -1.8D-07, -1.5D-17, -3.7D-01, r^2= 2.2D+00 + MO Center= -1.8D-07, 1.7D-16, -3.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.855890 2 H s 19 -0.855890 3 H s @@ -219226,7 +220106,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.162682 1 O px Vector 10 Occ=0.000000D+00 E= 1.150640D+00 - MO Center= 8.9D-09, -3.1D-13, 6.1D-01, r^2= 1.1D+00 + MO Center= 8.9D-09, -2.9D-14, 6.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.061615 1 O s 2 -1.030485 1 O s @@ -219236,38 +220116,38 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.284797 3 H s Vector 11 Occ=0.000000D+00 E= 1.175287D+00 - MO Center= -2.6D-09, 2.1D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.6D-09, 3.2D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039770 1 O py 4 -0.958127 1 O py Vector 12 Occ=0.000000D+00 E= 1.334352D+00 - MO Center= -7.1D-09, 7.8D-14, -4.3D-01, r^2= 1.2D+00 + MO Center= -7.1D-09, 7.3D-15, -4.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.531358 1 O s 2 -1.159458 1 O s 9 -0.986171 1 O pz 5 0.686548 1 O pz 10 -0.540707 1 O dxx 17 -0.474652 2 H s 19 -0.474652 3 H s 15 -0.327405 1 O dzz - 13 -0.291432 1 O dyy 18 -0.201594 3 H s + 13 -0.291432 1 O dyy 16 -0.201594 2 H s Vector 13 Occ=0.000000D+00 E= 1.414193D+00 - MO Center= -1.3D-08, -2.1D-15, 2.9D-01, r^2= 1.1D+00 + MO Center= -1.3D-08, -6.1D-16, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.467870 1 O px 3 -0.946810 1 O px 17 0.369065 2 H s 19 -0.369065 3 H s - 12 0.348850 1 O dxz 18 -0.254087 3 H s - 16 0.254087 2 H s + 12 0.348850 1 O dxz 16 0.254087 2 H s + 18 -0.254087 3 H s Vector 14 Occ=0.000000D+00 E= 2.080399D+00 - MO Center= -9.1D-10, -1.1D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -9.1D-10, -2.1D-15, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.107804D+00 - MO Center= -1.5D-09, 3.2D-15, 1.4D-01, r^2= 6.1D-01 + MO Center= -1.5D-09, 2.0D-15, 1.4D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.997168 1 O dzz 13 -0.625247 1 O dyy @@ -219280,9 +220160,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 2.146076000215 0.000000000000 0.000000198838 - 0.000000000000 10.333517856480 0.000000000000 - 0.000000198838 0.000000000000 8.187441856264 + 2.146075999429 0.000000000000 0.000000198845 + 0.000000000000 10.333517855731 0.000000000000 + 0.000000198845 0.000000000000 8.187441856303 Mulliken analysis of the total density -------------------------------------- @@ -219305,8 +220185,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 0 0 1 -0.773750 0.000000 -0.009997 2 2 0 0 -1.781832 0.000000 8.123873 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.739374 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.926215 0.000000 1.918217 @@ -219323,19 +220203,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7737503125 A.U. + Dipole moment 0.7737503124 A.U. DMX 0.0000000112 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7737503125 DMZEFC 0.0000000000 + DMZ -0.7737503124 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7737503125 A.U. + Total dipole 0.7737503124 A.U. - Dipole moment 1.9666919891 Debye(s) + Dipole moment 1.9666919889 Debye(s) DMX 0.0000000284 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.9666919891 DMZEFC 0.0000000000 + DMZ -1.9666919889 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.9666919891 DEBYE(S) + Total dipole 1.9666919889 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -219353,8 +220233,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -219368,7 +220248,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 123.9s + Forming initial guess at 240.2s Loading old vectors from job with title : @@ -219376,7 +220256,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 123.9s + Starting SCF solution at 240.2s @@ -219391,55 +220271,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8997398280 4.67D-02 2.00D-02 116.1 - 2 -75.8999121434 1.99D-03 1.20D-03 116.2 - 3 -75.8999131051 2.03D-06 1.21D-06 116.2 - 4 -75.8999131051 2.79D-08 1.06D-08 116.2 + 1 -75.8997398280 4.67D-02 2.00D-02 236.0 + 2 -75.8999121434 1.99D-03 1.20D-03 236.1 + 3 -75.8999131051 2.03D-06 1.21D-06 236.2 + 4 -75.8999131051 2.79D-08 1.06D-08 236.2 Final RHF results ------------------ - Total SCF energy = -75.899913105092 - One-electron energy = -119.402872006184 - Two-electron energy = 36.323006481481 - Nuclear repulsion energy = 7.179952419611 + Total SCF energy = -75.899913105116 + One-electron energy = -119.402872006991 + Two-electron energy = 36.323006481875 + Nuclear repulsion energy = 7.179952420000 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5845 - 2 -1.2307 - 3 -0.6044 - 4 -0.4846 - 5 -0.4743 - 6 0.1203 - 7 0.2364 - 8 0.8889 - 9 0.9886 - 10 1.1569 - 11 1.1783 - 12 1.3162 - 13 1.4370 - 14 2.0816 - 15 2.1170 + 1 -20.5845 + 2 -1.2307 + 3 -0.6044 + 4 -0.4846 + 5 -0.4743 + 6 0.1203 + 7 0.2364 + 8 0.8889 + 9 0.9886 + 10 1.1569 + 11 1.1783 + 12 1.3162 + 13 1.4370 + 14 2.0816 + 15 2.1170 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.230656D+00 - MO Center= -1.6D-08, -1.5D-14, 3.3D-02, r^2= 5.4D-01 + MO Center= -1.6D-08, 7.6D-15, 3.3D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.513788 1 O s 2 0.490617 1 O s 1 -0.218466 1 O s Vector 3 Occ=2.000000D+00 E=-6.044334D-01 - MO Center= -1.9D-09, 1.3D-14, -1.1D-01, r^2= 1.1D+00 + MO Center= -1.9D-09, 2.1D-15, -1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.455526 1 O px 7 0.332040 1 O px @@ -219447,44 +220327,44 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.165724 2 H s 19 0.165724 3 H s Vector 4 Occ=2.000000D+00 E=-4.845944D-01 - MO Center= 3.0D-08, 6.0D-14, 7.3D-02, r^2= 8.7D-01 + MO Center= 3.0D-08, -1.7D-14, 7.3D-02, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.554156 1 O pz 9 0.436553 1 O pz 6 0.232944 1 O s Vector 5 Occ=2.000000D+00 E=-4.742733D-01 - MO Center= -3.5D-09, 2.7D-14, 9.9D-02, r^2= 6.0D-01 + MO Center= -3.5D-09, 5.8D-15, 9.9D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.645469 1 O py 8 0.505623 1 O py Vector 6 Occ=0.000000D+00 E= 1.203428D-01 - MO Center= 1.7D-07, -1.0D-14, -4.1D-01, r^2= 2.7D+00 + MO Center= 1.7D-07, 2.4D-15, -4.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.896519 1 O s 19 -0.789126 3 H s - 17 -0.789125 2 H s 9 -0.406906 1 O pz + 6 0.896519 1 O s 17 -0.789125 2 H s + 19 -0.789126 3 H s 9 -0.406906 1 O pz 5 -0.268430 1 O pz Vector 7 Occ=0.000000D+00 E= 2.363753D-01 - MO Center= -1.8D-07, -7.5D-16, -4.3D-01, r^2= 2.8D+00 + MO Center= -1.8D-07, 9.0D-17, -4.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.971141 2 H s 19 -0.971141 3 H s 7 0.769925 1 O px 3 0.392665 1 O px Vector 8 Occ=0.000000D+00 E= 8.888919D-01 - MO Center= 2.2D-07, -3.2D-14, -4.7D-01, r^2= 2.2D+00 + MO Center= 2.2D-07, -7.6D-15, -4.7D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.828726 3 H s 16 0.828726 2 H s - 19 -0.784553 3 H s 17 -0.784552 2 H s + 16 0.828726 2 H s 18 0.828726 3 H s + 17 -0.784552 2 H s 19 -0.784553 3 H s 6 0.526073 1 O s 2 -0.194146 1 O s 5 0.187667 1 O pz 10 0.150377 1 O dxx Vector 9 Occ=0.000000D+00 E= 9.885946D-01 - MO Center= -1.4D-07, -2.0D-17, -3.4D-01, r^2= 2.2D+00 + MO Center= -1.4D-07, 1.5D-16, -3.4D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.849905 2 H s 19 -0.849905 3 H s @@ -219493,7 +220373,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.199036 1 O px Vector 10 Occ=0.000000D+00 E= 1.156880D+00 - MO Center= 8.4D-09, -3.2D-13, 6.0D-01, r^2= 1.1D+00 + MO Center= 8.4D-09, -4.3D-14, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.042732 1 O s 2 -1.018919 1 O s @@ -219503,38 +220383,38 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.290792 3 H s Vector 11 Occ=0.000000D+00 E= 1.178339D+00 - MO Center= -2.7D-09, 2.1D-13, 1.1D-01, r^2= 1.1D+00 + MO Center= -2.7D-09, 4.5D-14, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.039217 1 O py 4 -0.958860 1 O py Vector 12 Occ=0.000000D+00 E= 1.316205D+00 - MO Center= -9.8D-09, 9.2D-14, -4.4D-01, r^2= 1.2D+00 + MO Center= -9.8D-09, 8.4D-15, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.534738 1 O s 2 -1.169665 1 O s 9 -0.945315 1 O pz 5 0.681897 1 O pz 10 -0.530562 1 O dxx 17 -0.481564 2 H s 19 -0.481564 3 H s 15 -0.331323 1 O dzz - 13 -0.310048 1 O dyy 18 -0.166457 3 H s + 13 -0.310048 1 O dyy 16 -0.166457 2 H s Vector 13 Occ=0.000000D+00 E= 1.436967D+00 - MO Center= -9.4D-09, -2.1D-15, 3.0D-01, r^2= 1.1D+00 + MO Center= -9.4D-09, -4.2D-16, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.481139 1 O px 3 -0.935745 1 O px 12 0.381287 1 O dxz 17 0.348890 2 H s - 19 -0.348890 3 H s 18 -0.290915 3 H s - 16 0.290915 2 H s + 19 -0.348890 3 H s 16 0.290915 2 H s + 18 -0.290915 3 H s Vector 14 Occ=0.000000D+00 E= 2.081599D+00 - MO Center= -1.1D-09, -1.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.1D-09, -2.1D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.117000D+00 - MO Center= -1.7D-09, 3.7D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.7D-09, 1.9D-15, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.982359 1 O dzz 13 -0.677278 1 O dyy @@ -219547,9 +220427,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.833403212993 0.000000000000 0.000000200242 - 0.000000000000 10.486784326414 0.000000000000 - 0.000000200242 0.000000000000 8.653381113422 + 1.833403212286 0.000000000000 0.000000200249 + 0.000000000000 10.486784325318 0.000000000000 + 0.000000200249 0.000000000000 8.653381113032 Mulliken analysis of the total density -------------------------------------- @@ -219565,15 +220445,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.729515 0.000000 0.063027 2 2 0 0 -1.517748 0.000000 8.586194 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.749951 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.055749 0.000000 1.639130 @@ -219590,19 +220470,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.7295154077 A.U. + Dipole moment 0.7295154076 A.U. DMX 0.0000000140 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.7295154077 DMZEFC 0.0000000000 + DMZ -0.7295154076 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.7295154077 A.U. + Total dipole 0.7295154076 A.U. - Dipole moment 1.8542572263 Debye(s) + Dipole moment 1.8542572261 Debye(s) DMX 0.0000000356 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.8542572263 DMZEFC 0.0000000000 + DMZ -1.8542572261 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.8542572263 DEBYE(S) + Total dipole 1.8542572261 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -219620,8 +220500,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -219635,7 +220515,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 124.1s + Forming initial guess at 240.5s Loading old vectors from job with title : @@ -219643,7 +220523,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 124.1s + Starting SCF solution at 240.5s @@ -219658,55 +220538,55 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8886929697 4.88D-02 2.04D-02 116.3 - 2 -75.8888836518 2.21D-03 1.30D-03 116.3 - 3 -75.8888848693 2.71D-06 1.45D-06 116.3 - 4 -75.8888848693 3.45D-08 2.00D-08 116.4 + 1 -75.8886929697 4.88D-02 2.04D-02 236.3 + 2 -75.8888836518 2.21D-03 1.30D-03 236.4 + 3 -75.8888848693 2.71D-06 1.45D-06 236.5 + 4 -75.8888848693 3.45D-08 2.00D-08 236.5 Final RHF results ------------------ - Total SCF energy = -75.888884869300 - One-electron energy = -119.322891353352 - Two-electron energy = 36.309930955009 - Nuclear repulsion energy = 7.124075529043 + Total SCF energy = -75.888884869314 + One-electron energy = -119.322891354225 + Two-electron energy = 36.309930955472 + Nuclear repulsion energy = 7.124075529439 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5795 - 2 -1.2244 - 3 -0.6024 - 4 -0.4753 - 5 -0.4699 - 6 0.1112 - 7 0.2374 - 8 0.8780 - 9 0.9930 - 10 1.1630 - 11 1.1817 - 12 1.3001 - 13 1.4623 - 14 2.0836 - 15 2.1256 + 1 -20.5795 + 2 -1.2244 + 3 -0.6024 + 4 -0.4753 + 5 -0.4699 + 6 0.1112 + 7 0.2374 + 8 0.8780 + 9 0.9930 + 10 1.1630 + 11 1.1817 + 12 1.3001 + 13 1.4623 + 14 2.0836 + 15 2.1256 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.224428D+00 - MO Center= -1.6D-08, -1.4D-14, 3.5D-02, r^2= 5.4D-01 + MO Center= -1.6D-08, 7.1D-15, 3.5D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.515003 1 O s 2 0.490373 1 O s 1 -0.218605 1 O s Vector 3 Occ=2.000000D+00 E=-6.023739D-01 - MO Center= -1.8D-10, 1.3D-14, -9.5D-02, r^2= 1.1D+00 + MO Center= -1.8D-10, 2.1D-15, -9.5D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.451472 1 O px 7 0.332051 1 O px @@ -219714,45 +220594,45 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 17 -0.166360 2 H s 19 0.166360 3 H s Vector 4 Occ=2.000000D+00 E=-4.752904D-01 - MO Center= 2.8D-08, 1.2D-13, 7.6D-02, r^2= 8.6D-01 + MO Center= 2.8D-08, -3.8D-14, 7.6D-02, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.560137 1 O pz 9 0.444801 1 O pz 6 0.224283 1 O s Vector 5 Occ=2.000000D+00 E=-4.698982D-01 - MO Center= -3.6D-09, -3.4D-14, 9.5D-02, r^2= 6.0D-01 + MO Center= -3.6D-09, 2.9D-14, 9.5D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.644365 1 O py 8 0.506842 1 O py Vector 6 Occ=0.000000D+00 E= 1.112127D-01 - MO Center= 1.6D-07, -9.8D-15, -3.7D-01, r^2= 2.7D+00 + MO Center= 1.6D-07, 2.5D-15, -3.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.882409 1 O s 19 -0.775437 3 H s - 17 -0.775437 2 H s 9 -0.381143 1 O pz - 5 -0.258980 1 O pz 18 -0.159319 3 H s - 16 -0.159319 2 H s + 6 0.882409 1 O s 17 -0.775437 2 H s + 19 -0.775437 3 H s 9 -0.381143 1 O pz + 5 -0.258980 1 O pz 16 -0.159319 2 H s + 18 -0.159319 3 H s Vector 7 Occ=0.000000D+00 E= 2.373674D-01 - MO Center= -1.8D-07, -6.6D-16, -3.9D-01, r^2= 2.9D+00 + MO Center= -1.8D-07, 4.4D-17, -3.9D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.968692 2 H s 19 -0.968692 3 H s 7 0.779316 1 O px 3 0.392906 1 O px Vector 8 Occ=0.000000D+00 E= 8.779808D-01 - MO Center= 2.0D-07, -3.0D-14, -4.3D-01, r^2= 2.3D+00 + MO Center= 2.0D-07, -9.2D-15, -4.3D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.827792 3 H s 16 0.827792 2 H s - 19 -0.792329 3 H s 17 -0.792329 2 H s + 16 0.827792 2 H s 18 0.827792 3 H s + 17 -0.792329 2 H s 19 -0.792329 3 H s 6 0.489448 1 O s 2 -0.167141 1 O s 10 0.164835 1 O dxx 5 0.162772 1 O pz Vector 9 Occ=0.000000D+00 E= 9.929882D-01 - MO Center= -1.2D-07, -5.9D-18, -3.1D-01, r^2= 2.3D+00 + MO Center= -1.2D-07, 1.5D-16, -3.1D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.846149 2 H s 19 -0.846148 3 H s @@ -219761,7 +220641,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 7 0.236191 1 O px Vector 10 Occ=0.000000D+00 E= 1.163044D+00 - MO Center= 7.5D-09, -3.0D-13, 6.0D-01, r^2= 1.1D+00 + MO Center= 7.5D-09, -7.3D-14, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.027480 1 O s 2 -1.009583 1 O s @@ -219771,13 +220651,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.296250 3 H s Vector 11 Occ=0.000000D+00 E= 1.181686D+00 - MO Center= -2.8D-09, 1.8D-13, 1.0D-01, r^2= 1.1D+00 + MO Center= -2.8D-09, 7.1D-14, 1.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038652 1 O py 4 -0.959601 1 O py Vector 12 Occ=0.000000D+00 E= 1.300081D+00 - MO Center= -1.2D-08, 1.0D-13, -4.4D-01, r^2= 1.2D+00 + MO Center= -1.2D-08, 1.2D-14, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.526017 1 O s 2 -1.174899 1 O s @@ -219787,22 +220667,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.324532 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.462326D+00 - MO Center= -5.9D-09, -2.1D-15, 3.0D-01, r^2= 1.1D+00 + MO Center= -5.9D-09, -7.3D-16, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.491726 1 O px 3 -0.925171 1 O px - 12 0.409777 1 O dxz 17 0.327945 2 H s - 19 -0.327945 3 H s 18 -0.327739 3 H s - 16 0.327739 2 H s + 12 0.409777 1 O dxz 16 0.327739 2 H s + 17 0.327945 2 H s 18 -0.327739 3 H s + 19 -0.327945 3 H s Vector 14 Occ=0.000000D+00 E= 2.083630D+00 - MO Center= -1.2D-09, -1.1D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -1.2D-09, -1.7D-15, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.125554D+00 - MO Center= -1.8D-09, 4.1D-15, 1.3D-01, r^2= 6.1D-01 + MO Center= -1.8D-09, 6.8D-16, 1.3D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.965862 1 O dzz 13 -0.719728 1 O dyy @@ -219815,9 +220695,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.545335561215 0.000000000000 0.000000201509 - 0.000000000000 10.677549657581 0.000000000000 - 0.000000201509 0.000000000000 9.132214096366 + 1.545335560113 0.000000000000 0.000000201515 + 0.000000000000 10.677549656469 0.000000000000 + 0.000000201515 0.000000000000 9.132214096356 Mulliken analysis of the total density -------------------------------------- @@ -219833,15 +220713,15 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.682904 0.000000 0.136051 2 2 0 0 -1.245365 0.000000 9.061309 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.763694 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -5.179279 0.000000 1.383103 @@ -219858,19 +220738,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6829041388 A.U. + Dipole moment 0.6829041387 A.U. DMX 0.0000000171 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6829041388 DMZEFC 0.0000000000 + DMZ -0.6829041387 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6829041388 A.U. + Total dipole 0.6829041387 A.U. - Dipole moment 1.7357823027 Debye(s) + Dipole moment 1.7357823024 Debye(s) DMX 0.0000000436 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.7357823027 DMZEFC 0.0000000000 + DMZ -1.7357823024 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.7357823027 DEBYE(S) + Total dipole 1.7357823024 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -219888,8 +220768,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -219903,7 +220783,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 124.2s + Forming initial guess at 240.7s Loading old vectors from job with title : @@ -219911,7 +220791,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 124.2s + Starting SCF solution at 240.7s @@ -219926,100 +220806,100 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8759773364 5.09D-02 2.08D-02 116.4 - 2 -75.8761919777 2.50D-03 1.45D-03 116.4 - 3 -75.8761935813 4.01D-06 2.03D-06 116.5 - 4 -75.8761935813 6.14D-08 3.57D-08 116.5 + 1 -75.8759773364 5.09D-02 2.08D-02 236.6 + 2 -75.8761919778 2.50D-03 1.45D-03 236.6 + 3 -75.8761935813 4.01D-06 2.03D-06 236.7 + 4 -75.8761935813 6.14D-08 3.57D-08 236.8 Final RHF results ------------------ - Total SCF energy = -75.876193581252 - One-electron energy = -119.223267516155 - Two-electron energy = 36.290059215784 - Nuclear repulsion energy = 7.057014719119 + Total SCF energy = -75.876193581276 + One-electron energy = -119.223267517220 + Two-electron energy = 36.290059216334 + Nuclear repulsion energy = 7.057014719610 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5743 - 2 -1.2175 - 3 -0.5986 - 4 -0.4661 - 5 -0.4651 - 6 0.1009 - 7 0.2377 - 8 0.8688 - 9 0.9947 - 10 1.1691 - 11 1.1854 - 12 1.2858 - 13 1.4897 - 14 2.0865 - 15 2.1336 + 1 -20.5743 + 2 -1.2175 + 3 -0.5986 + 4 -0.4661 + 5 -0.4651 + 6 0.1009 + 7 0.2377 + 8 0.8688 + 9 0.9947 + 10 1.1691 + 11 1.1854 + 12 1.2858 + 13 1.4897 + 14 2.0865 + 15 2.1336 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.217493D+00 - MO Center= -1.6D-08, -2.1D-14, 3.8D-02, r^2= 5.4D-01 + MO Center= -1.6D-08, 1.7D-14, 3.8D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.516606 1 O s 2 0.490077 1 O s 1 -0.218773 1 O s Vector 3 Occ=2.000000D+00 E=-5.985701D-01 - MO Center= 1.2D-09, 1.3D-14, -8.4D-02, r^2= 1.2D+00 + MO Center= 1.2D-09, 2.1D-15, -8.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.447050 1 O px 7 0.332194 1 O px 16 -0.208421 2 H s 18 0.208421 3 H s - 19 0.168155 3 H s 17 -0.168155 2 H s + 17 -0.168155 2 H s 19 0.168155 3 H s Vector 4 Occ=2.000000D+00 E=-4.660831D-01 - MO Center= 2.7D-08, -1.0D-12, 7.8D-02, r^2= 8.5D-01 + MO Center= 2.7D-08, 5.7D-13, 7.8D-02, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.566170 1 O pz 9 0.453116 1 O pz 6 0.214300 1 O s Vector 5 Occ=2.000000D+00 E=-4.651251D-01 - MO Center= -3.6D-09, 1.1D-12, 9.1D-02, r^2= 6.0D-01 + MO Center= -3.6D-09, -6.2D-13, 9.1D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.643236 1 O py 8 0.508086 1 O py Vector 6 Occ=0.000000D+00 E= 1.009198D-01 - MO Center= 1.6D-07, 8.5D-15, -3.3D-01, r^2= 2.8D+00 + MO Center= 1.6D-07, -4.4D-15, -3.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.864833 1 O s 19 -0.760120 3 H s - 17 -0.760120 2 H s 9 -0.354564 1 O pz - 5 -0.248766 1 O pz 18 -0.168998 3 H s - 16 -0.168998 2 H s + 6 0.864833 1 O s 17 -0.760120 2 H s + 19 -0.760120 3 H s 9 -0.354564 1 O pz + 5 -0.248766 1 O pz 16 -0.168998 2 H s + 18 -0.168998 3 H s Vector 7 Occ=0.000000D+00 E= 2.377424D-01 - MO Center= -1.8D-07, -1.3D-15, -3.6D-01, r^2= 3.0D+00 + MO Center= -1.8D-07, 9.5D-16, -3.6D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.964023 2 H s 19 -0.964022 3 H s 7 0.787087 1 O px 3 0.393588 1 O px Vector 8 Occ=0.000000D+00 E= 8.688427D-01 - MO Center= 1.9D-07, -7.7D-15, -3.9D-01, r^2= 2.4D+00 + MO Center= 1.9D-07, 2.7D-14, -3.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.826673 3 H s 16 0.826673 2 H s - 19 -0.801859 3 H s 17 -0.801859 2 H s + 16 0.826673 2 H s 18 0.826673 3 H s + 17 -0.801859 2 H s 19 -0.801859 3 H s 6 0.464406 1 O s 10 0.176255 1 O dxx Vector 9 Occ=0.000000D+00 E= 9.946724D-01 - MO Center= -1.1D-07, -8.3D-16, -2.9D-01, r^2= 2.3D+00 + MO Center= -1.1D-07, 1.6D-16, -2.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.844067 2 H s 19 -0.844066 3 H s @@ -220028,7 +220908,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.248976 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.169116D+00 - MO Center= 6.5D-09, -9.1D-13, 6.0D-01, r^2= 1.1D+00 + MO Center= 6.5D-09, 4.6D-13, 6.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.018543 1 O s 2 -1.003824 1 O s @@ -220038,13 +220918,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.301599 3 H s Vector 11 Occ=0.000000D+00 E= 1.185354D+00 - MO Center= -2.8D-09, 7.1D-13, 9.9D-02, r^2= 1.1D+00 + MO Center= -2.8D-09, -3.9D-13, 9.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.038072 1 O py 4 -0.960358 1 O py Vector 12 Occ=0.000000D+00 E= 1.285765D+00 - MO Center= -1.3D-08, 1.9D-13, -4.4D-01, r^2= 1.2D+00 + MO Center= -1.3D-08, -6.7D-14, -4.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.504697 1 O s 2 -1.174671 1 O s @@ -220054,22 +220934,22 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 13 -0.335112 1 O dyy Vector 13 Occ=0.000000D+00 E= 1.489725D+00 - MO Center= -2.2D-09, -4.6D-15, 2.9D-01, r^2= 1.1D+00 + MO Center= -2.2D-09, 7.6D-16, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.500033 1 O px 3 -0.916495 1 O px - 12 0.431362 1 O dxz 18 -0.363313 3 H s - 16 0.363313 2 H s 17 0.307116 2 H s + 12 0.431362 1 O dxz 16 0.363313 2 H s + 18 -0.363313 3 H s 17 0.307116 2 H s 19 -0.307116 3 H s Vector 14 Occ=0.000000D+00 E= 2.086527D+00 - MO Center= -1.3D-09, -9.5D-15, 1.0D-01, r^2= 6.1D-01 + MO Center= -1.3D-09, -2.5D-15, 1.0D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.133571D+00 - MO Center= -2.0D-09, -2.5D-14, 1.2D-01, r^2= 6.1D-01 + MO Center= -2.0D-09, 1.2D-14, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.949261 1 O dzz 13 -0.753844 1 O dyy @@ -220082,9 +220962,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.281873044883 0.000000000000 0.000000202640 - 0.000000000000 10.905813849980 0.000000000000 - 0.000000202640 0.000000000000 9.623940805097 + 1.281873043895 0.000000000000 0.000000202646 + 0.000000000000 10.905813848531 0.000000000000 + 0.000000202646 0.000000000000 9.623940804635 Mulliken analysis of the total density -------------------------------------- @@ -220100,17 +220980,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.633792 0.000000 0.209075 2 2 0 0 -0.963495 0.000000 9.549218 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.780338 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.296396 0.000000 1.150136 NWChem Property Module @@ -220125,19 +221005,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.6337920280 A.U. + Dipole moment 0.6337920278 A.U. DMX 0.0000000206 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.6337920280 DMZEFC 0.0000000000 + DMZ -0.6337920278 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.6337920280 A.U. + Total dipole 0.6337920278 A.U. - Dipole moment 1.6109508249 Debye(s) + Dipole moment 1.6109508245 Debye(s) DMX 0.0000000524 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.6109508249 DMZEFC 0.0000000000 + DMZ -1.6109508245 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.6109508249 DEBYE(S) + Total dipole 1.6109508245 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -220155,8 +221035,8 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs - output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/vscf_h2o.movecs + input vectors = ./vscf_h2o.movecs + output vectors = ./vscf_h2o.movecs use symmetry = F symmetry adapt = F @@ -220170,7 +221050,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Forming initial guess at 124.4s + Forming initial guess at 241.0s Loading old vectors from job with title : @@ -220178,7 +221058,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 - Starting SCF solution at 124.4s + Starting SCF solution at 241.0s @@ -220193,100 +221073,100 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.8618056105 5.30D-02 2.36D-02 116.5 - 2 -75.8620490722 2.83D-03 1.60D-03 116.6 - 3 -75.8620511707 5.77D-06 3.06D-06 116.6 - 4 -75.8620511707 3.95D-08 2.42D-08 116.7 + 1 -75.8618056106 5.30D-02 2.36D-02 236.9 + 2 -75.8620490723 2.83D-03 1.60D-03 236.9 + 3 -75.8620511708 5.77D-06 3.06D-06 237.0 + 4 -75.8620511708 3.95D-08 2.42D-08 237.1 Final RHF results ------------------ - Total SCF energy = -75.862051170748 - One-electron energy = -119.106012247194 - Two-electron energy = 36.264276622121 - Nuclear repulsion energy = 6.979684454326 + Total SCF energy = -75.862051170782 + One-electron energy = -119.106012248453 + Two-electron energy = 36.264276622760 + Nuclear repulsion energy = 6.979684454911 - Time for solution = 0.1s + Time for solution = 0.3s Final eigenvalues ----------------- 1 - 1 -20.5688 - 2 -1.2099 - 3 -0.5931 - 4 -0.4599 - 5 -0.4571 - 6 0.0896 - 7 0.2376 - 8 0.8617 - 9 0.9936 - 10 1.1751 - 11 1.1894 - 12 1.2731 - 13 1.5182 - 14 2.0903 - 15 2.1412 + 1 -20.5688 + 2 -1.2099 + 3 -0.5931 + 4 -0.4599 + 5 -0.4571 + 6 0.0896 + 7 0.2376 + 8 0.8617 + 9 0.9936 + 10 1.1751 + 11 1.1894 + 12 1.2731 + 13 1.5182 + 14 2.0903 + 15 2.1412 ROHF Final Molecular Orbital Analysis ------------------------------------- Vector 2 Occ=2.000000D+00 E=-1.209882D+00 - MO Center= -1.6D-08, -1.8D-14, 4.1D-02, r^2= 5.4D-01 + MO Center= -1.6D-08, 1.6D-14, 4.1D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.518588 1 O s 2 0.489720 1 O s 1 -0.218969 1 O s Vector 3 Occ=2.000000D+00 E=-5.930656D-01 - MO Center= 2.3D-09, 1.3D-14, -7.3D-02, r^2= 1.2D+00 + MO Center= 2.3D-09, 2.1D-15, -7.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.442189 1 O px 7 0.332306 1 O px 16 -0.208074 2 H s 18 0.208074 3 H s - 19 0.171159 3 H s 17 -0.171159 2 H s + 17 -0.171159 2 H s 19 0.171159 3 H s Vector 4 Occ=2.000000D+00 E=-4.599380D-01 - MO Center= -3.7D-09, -1.8D-13, 8.7D-02, r^2= 6.0D-01 + MO Center= -3.7D-09, 7.6D-14, 8.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.642075 1 O py 8 0.509362 1 O py Vector 5 Occ=2.000000D+00 E=-4.570883D-01 - MO Center= 2.5D-08, 2.4D-13, 7.9D-02, r^2= 8.3D-01 + MO Center= 2.5D-08, -1.2D-13, 7.9D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.572327 1 O pz 9 0.461447 1 O pz 6 0.202904 1 O s Vector 6 Occ=0.000000D+00 E= 8.963127D-02 - MO Center= 1.6D-07, 4.7D-15, -2.9D-01, r^2= 2.8D+00 + MO Center= 1.6D-07, -2.6D-15, -2.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.844423 1 O s 19 -0.743844 3 H s - 17 -0.743844 2 H s 9 -0.327280 1 O pz - 5 -0.237561 1 O pz 18 -0.178568 3 H s - 16 -0.178568 2 H s + 6 0.844423 1 O s 17 -0.743844 2 H s + 19 -0.743844 3 H s 9 -0.327280 1 O pz + 5 -0.237561 1 O pz 16 -0.178568 2 H s + 18 -0.178568 3 H s Vector 7 Occ=0.000000D+00 E= 2.375654D-01 - MO Center= -1.8D-07, -9.6D-16, -3.2D-01, r^2= 3.0D+00 + MO Center= -1.8D-07, 7.9D-16, -3.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.957012 2 H s 19 -0.957012 3 H s 7 0.793213 1 O px 3 0.394768 1 O px Vector 8 Occ=0.000000D+00 E= 8.617331D-01 - MO Center= 1.8D-07, 4.8D-15, -3.5D-01, r^2= 2.5D+00 + MO Center= 1.8D-07, 1.9D-14, -3.5D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.825900 3 H s 16 0.825900 2 H s - 19 -0.812615 3 H s 17 -0.812615 2 H s + 16 0.825900 2 H s 18 0.825900 3 H s + 17 -0.812615 2 H s 19 -0.812615 3 H s 6 0.449722 1 O s 10 0.184922 1 O dxx Vector 9 Occ=0.000000D+00 E= 9.936420D-01 - MO Center= -9.7D-08, -7.5D-16, -2.6D-01, r^2= 2.4D+00 + MO Center= -9.7D-08, 1.6D-16, -2.6D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.843267 2 H s 19 -0.843267 3 H s @@ -220295,7 +221175,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 12 -0.221817 1 O dxz Vector 10 Occ=0.000000D+00 E= 1.175076D+00 - MO Center= 5.5D-09, -8.1D-13, 5.9D-01, r^2= 1.1D+00 + MO Center= 5.5D-09, 3.9D-13, 5.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.019721 1 O s 2 -1.003564 1 O s @@ -220305,38 +221185,38 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 19 -0.307424 3 H s Vector 11 Occ=0.000000D+00 E= 1.189368D+00 - MO Center= -2.9D-09, 5.9D-13, 9.4D-02, r^2= 1.1D+00 + MO Center= -2.9D-09, -3.3D-13, 9.4D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.037472 1 O py 4 -0.961134 1 O py Vector 12 Occ=0.000000D+00 E= 1.273079D+00 - MO Center= -1.4D-08, 2.0D-13, -4.5D-01, r^2= 1.2D+00 + MO Center= -1.4D-08, -6.5D-14, -4.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 2.469025 1 O s 2 -1.167909 1 O s 9 -0.843827 1 O pz 5 0.672649 1 O pz 10 -0.496062 1 O dxx 17 -0.466994 2 H s - 19 -0.466994 3 H s 15 -0.342482 1 O dzz - 13 -0.341792 1 O dyy + 19 -0.466994 3 H s 13 -0.341792 1 O dyy + 15 -0.342482 1 O dzz Vector 13 Occ=0.000000D+00 E= 1.518245D+00 - MO Center= 1.5D-09, -4.7D-15, 2.9D-01, r^2= 1.1D+00 + MO Center= 1.5D-09, 5.7D-16, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.506649 1 O px 3 -0.911086 1 O px - 12 0.442889 1 O dxz 18 -0.396627 3 H s - 16 0.396627 2 H s 17 0.287076 2 H s + 12 0.442889 1 O dxz 16 0.396627 2 H s + 18 -0.396627 3 H s 17 0.287076 2 H s 19 -0.287076 3 H s Vector 14 Occ=0.000000D+00 E= 2.090302D+00 - MO Center= -1.5D-09, -9.8D-15, 9.6D-02, r^2= 6.1D-01 + MO Center= -1.5D-09, -2.6D-15, 9.6D-02, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy Vector 15 Occ=0.000000D+00 E= 2.141194D+00 - MO Center= -2.2D-09, -2.0D-14, 1.1D-01, r^2= 6.1D-01 + MO Center= -2.2D-09, 1.1D-14, 1.1D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.933587 1 O dzz 13 -0.780987 1 O dyy @@ -220348,9 +221228,9 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 moments of inertia (a.u.) ------------------ - 1.043015663996 0.000000000000 0.000000203634 - 0.000000000000 11.171576903612 0.000000000000 - 0.000000203634 0.000000000000 10.128561239616 + 1.043015663120 0.000000000000 0.000000203640 + 0.000000000000 11.171576901799 0.000000000000 + 0.000000203640 0.000000000000 10.128561238679 Mulliken analysis of the total density -------------------------------------- @@ -220366,17 +221246,17 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 + 0 0 0 0 -0.000000 0.000000 10.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.582083 0.000000 0.282099 2 2 0 0 -0.670984 0.000000 10.049921 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 -0.000000 2 0 2 0 -5.799574 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 2 0 0 2 -5.406718 0.000000 0.940227 NWChem Property Module @@ -220391,19 +221271,19 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 Center of mass (in au) is the expansion point X = 0.0000000 Y = 0.0000000 Z = 0.0954476 - Dipole moment 0.5820828899 A.U. + Dipole moment 0.5820828897 A.U. DMX 0.0000000244 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -0.5820828899 DMZEFC 0.0000000000 + DMZ -0.5820828897 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 A.U. - Total dipole 0.5820828899 A.U. + Total dipole 0.5820828897 A.U. - Dipole moment 1.4795183124 Debye(s) + Dipole moment 1.4795183121 Debye(s) DMX 0.0000000620 DMXEFC 0.0000000000 DMY 0.0000000000 DMYEFC 0.0000000000 - DMZ -1.4795183124 DMZEFC 0.0000000000 + DMZ -1.4795183121 DMZEFC 0.0000000000 -EFC- dipole 0.0000000000 DEBYE(S) - Total dipole 1.4795183124 DEBYE(S) + Total dipole 1.4795183121 DEBYE(S) 1 a.u. = 2.541766 Debyes @@ -220418,13 +221298,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 4925.25 -77.25 5002.51 3 4923.92 -77.33 5001.25 4 4923.88 -77.33 5001.21 - VSCF converged in 4 iterations + VSCF converged in 4 iterations Number of virtual states 169 Number of selected states 12 - E(DIAG) : 5055.99897989771 cm-1 (without mode coupling) - E(VSCF) : 5001.21239723297 cm-1 - E(VMP2) : 4981.39833741010 cm-1 + E(DIAG) : 5055.9989807274833 cm-1 (without mode coupling) + E(VSCF) : 5001.2124033841810 cm-1 + E(VMP2) : 4981.3983440821794 cm-1 Solving VSCF for the excited state of mode 3 @@ -220437,13 +221317,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 4 8434.32 -588.35 9022.67 5 8434.04 -588.40 9022.44 6 8434.01 -588.40 9022.42 - VSCF converged in 6 iterations + VSCF converged in 6 iterations Number of virtual states 169 Number of selected states 15 - E(DIAG) : 9341.64683417243 cm-1 (without mode coupling) - E(VSCF) : 9022.41548921837 cm-1 - E(VMP2) : 8965.95157667777 cm-1 + E(DIAG) : 9341.6466833006380 cm-1 (without mode coupling) + E(VSCF) : 9022.4156573610671 cm-1 + E(VMP2) : 8965.9517421747751 cm-1 Solving VSCF for the excited state of mode 3 @@ -220453,14 +221333,14 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 1 8914.14 -104.72 9018.86 2 8860.18 -107.74 8967.92 3 8858.95 -107.81 8966.76 - 4 8858.92 -107.82 8966.73 - VSCF converged in 4 iterations + 4 8858.91 -107.82 8966.73 + VSCF converged in 4 iterations Number of virtual states 169 Number of selected states 24 - E(DIAG) : 9049.86352315340 cm-1 (without mode coupling) - E(VSCF) : 8966.73184287389 cm-1 - E(VMP2) : 8887.82655147413 cm-1 + E(DIAG) : 9049.8636733697567 cm-1 (without mode coupling) + E(VSCF) : 8966.7316934110040 cm-1 + E(VMP2) : 8887.8264125394835 cm-1 Solving VSCF for the excited state of mode 3 @@ -220471,13 +221351,13 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 2 6648.69 -115.05 6763.74 3 6647.95 -115.10 6763.05 4 6647.92 -115.10 6763.03 - VSCF converged in 4 iterations + VSCF converged in 4 iterations Number of virtual states 169 Number of selected states 18 - E(DIAG) : 6865.98101806508 cm-1 (without mode coupling) - E(VSCF) : 6763.02561560201 cm-1 - E(VMP2) : 6738.05930036252 cm-1 + E(DIAG) : 6865.9809630483442 cm-1 (without mode coupling) + E(VSCF) : 6763.0256672339174 cm-1 + E(VMP2) : 6738.0593535820108 cm-1 RESULTS OF VIBRATIONAL SCF CALCULATION: Frequencies, cm-1 @@ -220496,7 +221376,7 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 (Note: SCF dipole moments used to calculate intensities) ......Finished calculating IR intensities...... - Task times cpu: 116.7s wall: 124.5s + Task times cpu: 222.8s wall: 227.0s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -220507,11 +221387,11 @@ The Zero-Point Energy (Kcal/mol) = 14.42259371 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2.18e+05 2.18e+05 8.23e+05 3.56e+05 5.73e+05 244 0 1.44e+05 -number of processes/call 1.21e+00 1.26e+00 1.19e+00 2.12e+00 0.00e+00 -bytes total: 5.26e+08 1.78e+08 9.67e+07 1.69e+05 0.00e+00 1.15e+06 -bytes remote: 6.01e+07 2.75e+07 2.96e+07 -5.93e+04 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 74560 bytes +calls: 2.05e+05 2.05e+05 1.36e+06 6.54e+05 6.43e+05 488 0 0 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 +bytes total: 6.46e+08 2.86e+08 1.18e+08 1.24e+06 0.00e+00 0.00e+00 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 250920 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -220520,11 +221400,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 47 + maximum number of blocks 25 48 current total bytes 0 0 - maximum total bytes 80096 65290368 - maximum total K-bytes 81 65291 - maximum total M-bytes 1 66 + maximum total bytes 80088 39832560 + maximum total K-bytes 81 39833 + maximum total M-bytes 1 40 NWChem Input Module @@ -220551,11 +221431,11 @@ MA usage statistics: ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + J. Autschbach, F. Aquino, J. Mullin, P. Nichols, S. Hirata, M. T. Hackler, + Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, + J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, + M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, + E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, @@ -220563,4 +221443,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 116.7s wall: 124.6s + Total times cpu: 237.1s wall: 241.3s diff --git a/src/vscf/vscf.F b/src/vscf/vscf.F index 752d8093d2..5f78f7ee45 100644 --- a/src/vscf/vscf.F +++ b/src/vscf/vscf.F @@ -15,7 +15,7 @@ c character*255 dipole_file logical dmdr, dipole_file_exists logical linear, restart - integer geom, rtdb, nat, geom_ref, nnm + integer geom, rtdb, nat, geom_ref, nnm, geom_new dimension vec(3*nat,3*nat), eigen(3*nat) integer NSTART(7) c @@ -65,6 +65,10 @@ c c memory for vscf c the first two of these hold harmonic normal modes and frequencies c + if (.not. + & ma_push_get(mt_dbl,NNM*NNM*NNM*NGRID*NGRID*NGRID, + & 'XTRIPV',l_XTRIPV,k_XTRIPV)) + & call errquit('vscfm: could not allocate l_XTRIPV',555, MA_ERR) if (.not. & ma_push_get(mt_dbl,nnm,'vscf freqs',l_fvscf,k_fvscf)) & call errquit('vscfm: could not allocate l_fvscf',555, MA_ERR) @@ -162,7 +166,8 @@ c & nnm,ngrid,dbl_mb(k_rq),dbl_mb(k_dq), & dbl_mb(k_diagv),dbl_mb(k_dmx),dbl_mb(k_dmy), & dbl_mb(k_dmz),dbl_mb(k_dm2x),dbl_mb(k_dm2y), - & dbl_mb(k_dm2z),dbl_mb(k_coupv),XTRIPV,ndipmo) + & dbl_mb(k_dm2z),dbl_mb(k_coupv), + & dbl_mb(k_XTRIPV),ndipmo) if (restart) then if (.not.geom_create(geom_ref,'vscf_reference')) call errquit * ('vscfm: vscf_reference geom_create failed',551, GEOM_ERR) @@ -195,7 +200,8 @@ C Calculate diagonal and coupling potentials on grids C CALL VGRID(vec,eigen,dbl_mb(k_sfreq),dbl_mb(k_rq),dbl_mb(k_dq), * dbl_mb(k_dx),coords(1,1,geom_ref),dbl_mb(k_diagv), - * dbl_mb(k_coupv),XTRIPV,dbl_mb(k_dmx),dbl_mb(k_dmy), + * dbl_mb(k_coupv),dbl_mb(k_XTRIPV),dbl_mb(k_dmx), + * dbl_mb(k_dmy), * dbl_mb(k_dmz),dbl_mb(k_dm2x),dbl_mb(k_dm2y), * dbl_mb(k_dm2z),NC1,NAT,NNM,NGRID,NDIPMO,NSTART, * NCOUP,rtdb,geom_new,ldiag,lcoup,ltrip) @@ -330,8 +336,8 @@ C * int_mb(k_ia1),dbl_mb(k_gr),dbl_mb(k_tmp), * dbl_mb(k_twave),dbl_mb(k_emp0),dbl_mb(k_vmp), * dbl_mb(k_ovrlp),int_mb(k_virt),int_mb(k_ref), - * dbl_mb(k_fvscf),dbl_mb(k_fmp2),xtripv,vcfct,NNM, - * NGRID,NGRID2,NST,NVIRST,ncoup,nmax,iexc) + * dbl_mb(k_fvscf),dbl_mb(k_fmp2),dbl_mb(k_XTRIPV), + * vcfct,NNM,NGRID,NGRID2,NST,NVIRST,ncoup,nmax,iexc) WRITE(LuOut,9070) END IF c @@ -460,6 +466,8 @@ c & call errquit('vscfm:ma_pop of l_fmp2 failed',555, MA_ERR) if (.not. ma_pop_stack(l_fvscf)) & call errquit('vscfm:ma_pop of l_fvscf failed',555, MA_ERR) + if (.not. ma_pop_stack(l_XTRIPV)) + & call errquit('vscfm:ma_pop of l_XTRIPV failed',555, MA_ERR) c c Reset geometry to default (reference) geometry c @@ -744,7 +752,8 @@ c c If nfin(2).gt.zero, then we have not reached the restart c point and we need to skip one more c - if (im.eq.nfin(2).and.jm.eq.nfin(4).and. + if (nfin(1) .le. 1) then ! Do them all + else if (im.eq.nfin(2).and.jm.eq.nfin(4).and. & il.eq.nfin(3).and.jl.eq.nfin(5)) then nfin(2)=0 goto 199 @@ -855,7 +864,8 @@ c c If nfin(2).gt.zero, then we have not reached the restart c point and we need to skip one more c - if (im.eq.nfin(2).and.jm.eq.nfin(4).and. + if (nfin(1) .le. 2) then ! Do them all + else if (im.eq.nfin(2).and.jm.eq.nfin(4).and. & il.eq.nfin(3).and.jl.eq.nfin(5).and. & km.eq.nfin(6).and.kl.eq.nfin(7)) then nfin(2)=0 @@ -2590,7 +2600,7 @@ c integer rtdb c do ii=1,7 - nstart(ii) = 0 + nstart(ii) = -1 enddo c c Open files for diagonal, coupling, and triple potentials @@ -2647,7 +2657,7 @@ c endif if (trip_exists.and.ncoup.eq.3) then if(ga_nodeid().eq.0) write(LuOut,9050) - CALL RDTRIP(XTRIPV,NNM,NGRID,nstart,ltrip) + CALL RDTRIP(TRIPV,NNM,NGRID,nstart,ltrip) endif c c Restart if user specified restart keyword and we are reusing