From 2fb79e138f4c5de1efa8231bb98d63b10dba7c1a Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Wed, 11 Jan 2012 01:04:06 +0000 Subject: [PATCH] 6.1 update --- QA/tests/mep-test/mep-test.out | 2504 ++++++++++++++++---------------- 1 file changed, 1260 insertions(+), 1244 deletions(-) diff --git a/QA/tests/mep-test/mep-test.out b/QA/tests/mep-test/mep-test.out index 77f8cb5160..008f92a850 100644 --- a/QA/tests/mep-test/mep-test.out +++ b/QA/tests/mep-test/mep-test.out @@ -43,7 +43,7 @@ task dft mepgs - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.1 ------------------------------------------------------ @@ -76,18 +76,18 @@ task dft mepgs Job information --------------- - hostname = curie - program = ../../../bin/LINUX64/nwchem - date = Tue Sep 7 16:24:37 2010 + hostname = moser + program = /home/edo/nwchem-6.1/bin/LINUX64/nwchem + date = Tue Jan 10 16:54:53 2012 - compiled = Tue_Sep_07_16:24:14_2010 - source = /home/niri/nwchem/nwchem-6.0_new - nwchem branch = 6.0 + compiled = Tue_Jan_10_15:43:33_2012 + source = /home/edo/nwchem-6.1 + nwchem branch = 6.1 input = mep-test.nw prefix = meptest2. data base = ./meptest2.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -189,9 +189,6 @@ task dft mepgs - library name resolved from: environment - library file name is: - Summary of "ao basis" -> "" (cartesian) @@ -372,39 +369,39 @@ task dft mepgs HOMO = -0.338278 LUMO = -0.024827 - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 + Time after variat. SCF: 0.0 + Time prior to 1st pass: 0.0 Grid_pts file = ./meptest2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 61910 + Max. records in memory = 12 Max. recs in file = 33822 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.82 12822324 + Heap Space remaining (MW): 12.96 12957364 Stack Space remaining (MW): 13.11 13106920 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -92.5215011263 -1.16D+02 2.17D-02 4.51D-01 0.4 - d= 0,ls=0.0,diis 2 -92.4882486846 3.33D-02 2.26D-02 5.52D-01 0.6 - d= 0,ls=0.0,diis 3 -92.4877511532 4.98D-04 1.34D-02 5.85D-01 0.7 - d= 0,ls=0.0,diis 4 -92.5515987301 -6.38D-02 3.03D-03 1.10D-02 0.9 - d= 0,ls=0.0,diis 5 -92.5533503274 -1.75D-03 4.93D-04 2.32D-04 1.1 - d= 0,ls=0.0,diis 6 -92.5533812741 -3.09D-05 1.47D-04 2.62D-05 1.3 - d= 0,ls=0.0,diis 7 -92.5533851273 -3.85D-06 1.87D-05 2.92D-07 1.5 - d= 0,ls=0.0,diis 8 -92.5533851777 -5.03D-08 3.60D-06 1.48D-08 1.7 + d= 0,ls=0.0,diis 1 -92.5215011922 -1.16D+02 2.17D-02 4.51D-01 0.1 + d= 0,ls=0.0,diis 2 -92.4882486985 3.33D-02 2.26D-02 5.52D-01 0.1 + d= 0,ls=0.0,diis 3 -92.4877511688 4.98D-04 1.34D-02 5.85D-01 0.2 + d= 0,ls=0.0,diis 4 -92.5515987286 -6.38D-02 3.03D-03 1.10D-02 0.2 + d= 0,ls=0.0,diis 5 -92.5533503273 -1.75D-03 4.93D-04 2.32D-04 0.3 + d= 0,ls=0.0,diis 6 -92.5533812740 -3.09D-05 1.47D-04 2.62D-05 0.3 + d= 0,ls=0.0,diis 7 -92.5533851272 -3.85D-06 1.87D-05 2.92D-07 0.4 + d= 0,ls=0.0,diis 8 -92.5533851775 -5.03D-08 3.60D-06 1.48D-08 0.4 - Total DFT energy = -92.553385177665 - One electron energy = -172.334415089026 - Coulomb energy = 67.570573540969 - Exchange-Corr. energy = -11.671843739304 + Total DFT energy = -92.553385177541 + One electron energy = -172.334415090414 + Coulomb energy = 67.570573542534 + Exchange-Corr. energy = -11.671843739358 Nuclear repulsion energy = 23.882300109696 - Numeric. integr. density = 14.000000241509 + Numeric. integr. density = 14.000000241244 - Total iterative time = 1.6s + Total iterative time = 0.4s @@ -412,19 +409,19 @@ task dft mepgs ------------------------------------ Vector 1 Occ=2.000000D+00 E=-1.394686D+01 - MO Center= 5.7D-01, -5.6D-02, 5.4D-14, r^2= 2.0D-02 + MO Center= 5.7D-01, -5.6D-02, 7.1D-17, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.997877 2 N s Vector 2 Occ=2.000000D+00 E=-9.873695D+00 - MO Center= -6.3D-01, -1.1D-01, 8.2D-15, r^2= 2.8D-02 + MO Center= -6.3D-01, -1.1D-01, 6.3D-16, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.997744 1 C s Vector 3 Occ=2.000000D+00 E=-9.118471D-01 - MO Center= 7.4D-02, 6.4D-02, -1.8D-11, r^2= 5.6D-01 + MO Center= 7.4D-02, 6.4D-02, 8.3D-14, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.379859 2 N s 2 0.273235 1 C s @@ -432,7 +429,7 @@ task dft mepgs 18 0.208169 2 N s 16 -0.186858 2 N s Vector 4 Occ=2.000000D+00 E=-4.828988D-01 - MO Center= -1.6D-02, 1.6D-01, -1.2D-11, r^2= 1.2D+00 + MO Center= -1.6D-02, 1.6D-01, -9.2D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.365627 1 C py 20 0.356600 2 N py @@ -440,7 +437,7 @@ task dft mepgs 18 -0.233849 2 N s 32 0.169757 3 H s Vector 5 Occ=2.000000D+00 E=-4.103869D-01 - MO Center= 3.6D-01, -4.1D-03, -5.2D-11, r^2= 1.2D+00 + MO Center= 3.6D-01, -4.1D-03, -3.5D-13, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.426734 2 N s 19 0.395426 2 N px @@ -448,14 +445,14 @@ task dft mepgs 17 0.265103 2 N s 20 0.245727 2 N py Vector 6 Occ=2.000000D+00 E=-3.574308D-01 - MO Center= 1.1D-01, -6.4D-02, 2.6D-11, r^2= 1.1D+00 + MO Center= 1.1D-01, -6.4D-02, 7.6D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.557613 2 N pz 6 0.440789 1 C pz 24 0.222473 2 N pz Vector 7 Occ=2.000000D+00 E=-2.980251D-01 - MO Center= -4.6D-01, -1.4D-01, 3.1D-12, r^2= 1.5D+00 + MO Center= -4.6D-01, -1.4D-01, -6.9D-13, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.501067 1 C px 3 -0.459104 1 C s @@ -463,23 +460,23 @@ task dft mepgs 22 -0.174537 2 N px Vector 8 Occ=0.000000D+00 E=-1.066242D-01 - MO Center= 1.0D-02, 6.3D-02, 4.7D-12, r^2= 1.7D+00 + MO Center= 1.0D-02, 6.3D-02, -5.4D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.629922 2 N py 23 -0.537731 2 N py - 32 0.474381 3 H s 5 0.376466 1 C py - 8 0.289279 1 C py 3 -0.241331 1 C s - 31 0.207028 3 H s 18 -0.185326 2 N s + 20 0.629922 2 N py 23 0.537731 2 N py + 32 -0.474381 3 H s 5 -0.376466 1 C py + 8 -0.289279 1 C py 3 0.241331 1 C s + 31 -0.207028 3 H s 18 0.185326 2 N s Vector 9 Occ=0.000000D+00 E=-4.908140D-02 - MO Center= -2.6D-01, -8.4D-02, 5.2D-11, r^2= 1.7D+00 + MO Center= -2.6D-01, -8.4D-02, 3.7D-13, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.616580 1 C pz 9 0.573488 1 C pz 21 -0.526361 2 N pz 24 -0.490841 2 N pz Vector 10 Occ=0.000000D+00 E= 1.537811D-02 - MO Center= -3.7D-01, 5.1D-01, 1.4D-11, r^2= 2.3D+00 + MO Center= -3.7D-01, 5.1D-01, -2.8D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 1.537794 3 H s 8 -0.772957 1 C py @@ -488,17 +485,17 @@ task dft mepgs 2 -0.154500 1 C s 7 0.150941 1 C px Vector 11 Occ=0.000000D+00 E= 1.717889D-01 - MO Center= -1.0D+00, -6.0D-02, 3.2D-11, r^2= 4.4D+00 + MO Center= -1.0D+00, -6.0D-02, -9.6D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -2.193124 1 C s 18 2.021758 2 N s - 7 -1.903593 1 C px 32 0.934092 3 H s - 22 -0.684520 2 N px 8 -0.245887 1 C py - 23 -0.195044 2 N py 5 -0.182533 1 C py - 2 -0.151050 1 C s + 3 2.193124 1 C s 18 -2.021758 2 N s + 7 1.903593 1 C px 32 -0.934092 3 H s + 22 0.684520 2 N px 8 0.245887 1 C py + 23 0.195044 2 N py 5 0.182533 1 C py + 2 0.151050 1 C s Vector 12 Occ=0.000000D+00 E= 2.353093D-01 - MO Center= -7.5D-01, -6.1D-01, -1.2D-11, r^2= 3.1D+00 + MO Center= -7.5D-01, -6.1D-01, -1.7D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.451791 1 C py 3 0.815899 1 C s @@ -507,13 +504,13 @@ task dft mepgs 31 -0.170146 3 H s Vector 13 Occ=0.000000D+00 E= 2.539919D-01 - MO Center= -6.1D-01, -1.1D-01, 3.2D-10, r^2= 3.1D+00 + MO Center= -6.1D-01, -1.1D-01, -4.2D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.097246 1 C pz 6 0.832202 1 C pz + 9 1.097246 1 C pz 6 -0.832202 1 C pz Vector 14 Occ=0.000000D+00 E= 3.426972D-01 - MO Center= 7.9D-01, -3.2D-02, 1.1D-11, r^2= 3.2D+00 + MO Center= 7.9D-01, -3.2D-02, -6.6D-14, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.658647 2 N px 3 1.586863 1 C s @@ -522,7 +519,7 @@ task dft mepgs 31 -0.209623 3 H s Vector 15 Occ=0.000000D+00 E= 4.400330D-01 - MO Center= 2.5D-01, -1.4D-02, -1.2D-10, r^2= 2.8D+00 + MO Center= 2.5D-01, -1.4D-02, 6.3D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.184022 2 N py 3 -0.985809 1 C s @@ -532,14 +529,14 @@ task dft mepgs 31 0.223234 3 H s Vector 16 Occ=0.000000D+00 E= 4.750489D-01 - MO Center= 4.8D-01, -5.9D-02, -1.8D-10, r^2= 2.8D+00 + MO Center= 4.8D-01, -5.9D-02, 9.1D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.490213 2 N pz 9 -0.891570 1 C pz 21 -0.847651 2 N pz 6 0.195245 1 C pz Vector 17 Occ=0.000000D+00 E= 5.032089D-01 - MO Center= -2.9D-02, -8.0D-02, -1.1D-10, r^2= 2.6D+00 + MO Center= -2.9D-02, -8.0D-02, 6.3D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 2.163636 1 C s 2 -1.055848 1 C s @@ -581,15 +578,15 @@ task dft mepgs HESSIAN: the one electron contributions are done in 0.0s - HESSIAN: 2-el 1st deriv. term done in 0.5s + HESSIAN: 2-el 1st deriv. term done in 0.2s - HESSIAN: 2-el 2nd deriv. term done in 1.4s + HESSIAN: 2-el 2nd deriv. term done in 0.5s stpr_wrt_fd_from_sq: overwrite of existing file:./meptest2.hess stpr_wrt_fd_dipole: overwrite of existing file./meptest2.fd_ddipole - HESSIAN: the two electron contributions are done in 2.8s + HESSIAN: the two electron contributions are done in 0.9s NWChem CPHF Module ------------------ @@ -605,6 +602,7 @@ task dft mepgs max iterations = 50 max subspace = 90 + SCF residual: 1.365650987813059E-005 Iterative solution of linear equations @@ -613,16 +611,16 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 5.9 + Start time 2.7 iter nsub residual time ---- ------ -------- --------- - 1 9 4.44D-01 6.8 - 2 18 2.82D-01 7.7 - 3 27 7.82D-03 8.6 - 4 36 3.70D-04 9.5 - 5 45 2.87D-05 10.3 + 1 9 4.44D-01 2.9 + 2 18 2.82D-01 3.1 + 3 27 7.83D-03 3.4 + 4 36 3.71D-04 3.6 + 5 45 2.86D-05 3.8 HESSIAN: the CPHF contributions are done stpr_wrt_fd_from_sq: overwrite of existing file:./meptest2.hess stpr_wrt_fd_dipole: overwrite of existing file./meptest2.fd_ddipole @@ -659,13 +657,13 @@ Iterative solution of linear equations ----- ----- ----- ----- ----- 1 7.97226D+01 2 1.37689D+00 8.65809D+00 - 3 -1.49925D-07 6.88821D-08-6.40999D-04 - 4 -7.74747D+01-2.73992D+00 1.62938D-07 7.26627D+01 - 5 8.72543D-01 5.82407D+00-3.14557D-08 2.10121D+00-1.38969D+00 - 6 5.35619D-08-2.26556D-08 6.61920D-04 6.06470D-07 6.73450D-07-5.45579D-04 - 7 1.36950D+01 5.46170D+00-1.20762D-07-3.51506D+00-1.08432D+01 7.64191D-08-3.41538D+01 - 8 -8.00379D+00-5.15857D+01-1.95519D-07 1.62210D+00-1.49166D+01 8.53782D-08 2.15717D+01 2.33605D+02 - 9 2.68937D-07-1.67189D-07-1.34819D-04-5.73192D-07 1.68110D-07-3.44388D-04 1.21155D-06-4.32606D-08 1.74530D-03 + 3 -6.90188D-09 8.77655D-09-6.41012D-04 + 4 -7.74747D+01-2.73992D+00 7.90621D-09 7.26627D+01 + 5 8.72543D-01 5.82407D+00-1.45451D-09 2.10121D+00-1.38969D+00 + 6 7.90092D-09-1.57283D-08 6.61916D-04-2.81388D-08 1.38086D-08-5.44579D-04 + 7 1.36950D+01 5.46170D+00-7.26810D-09-3.51506D+00-1.08432D+01 1.00112D-08-3.41538D+01 + 8 -8.00379D+00-5.15857D+01-7.18859D-09 1.62210D+00-1.49166D+01 5.67529D-09 2.15717D+01 2.33605D+02 + 9 -1.14244D-08 2.97649D-08-1.34837D-04 4.81817D-08-2.57544D-08-3.44379D-04-1.39291D-07-7.38973D-09 1.74533D-03 @@ -676,31 +674,31 @@ Iterative solution of linear equations 1 2 3 4 5 6 - Frequency -1065.94 -5.78 -5.00 -1.56 0.28 0.48 + Frequency -1065.94 -5.78 -4.99 -1.55 0.30 0.49 - 1 0.04805 0.00007 -0.01615 0.11394 -0.00133 -0.15569 - 2 0.06646 -0.00012 0.21487 0.13533 0.00193 0.10369 - 3 0.00000 0.20873 0.00022 -0.00111 0.19731 -0.00243 - 4 0.02458 0.00006 -0.00028 0.11230 -0.00135 -0.15633 - 5 -0.06453 0.00019 -0.15128 0.17314 0.00239 0.11854 - 6 0.00000 -0.18418 -0.00010 -0.00090 0.18816 -0.00233 - 7 -0.91367 -0.00023 0.33528 0.07765 -0.00177 -0.16994 - 8 0.10531 -0.00002 0.09486 0.14772 0.00208 0.10855 - 9 0.00000 -0.04631 -0.00007 -0.00090 0.19132 -0.00237 + 1 0.04805 0.00000 -0.01613 0.11358 -0.00027 -0.15595 + 2 0.06646 -0.00001 0.21495 0.13548 0.00019 0.10335 + 3 0.00000 0.20881 0.00001 0.00001 -0.19724 0.00034 + 4 0.02458 0.00000 -0.00027 0.11193 -0.00027 -0.15660 + 5 -0.06453 0.00001 -0.15118 0.17348 0.00021 0.11818 + 6 0.00000 -0.18410 -0.00001 0.00000 -0.18825 0.00033 + 7 -0.91367 -0.00002 0.33528 0.07711 -0.00029 -0.17019 + 8 0.10531 0.00000 0.09494 0.14794 0.00019 0.10821 + 9 0.00000 -0.04627 0.00000 0.00000 -0.19142 0.00034 7 8 9 Frequency 6.93 2018.77 2559.30 - 1 0.00001 -0.20796 -0.01713 - 2 -0.00001 0.00017 -0.06064 + 1 0.00000 -0.20796 -0.01713 + 2 0.00000 0.00017 -0.06064 3 0.02877 0.00000 0.00000 - 4 0.00001 0.18347 0.00971 - 5 0.00002 0.00439 -0.01761 - 6 0.04561 0.00000 0.00000 - 7 -0.00002 -0.07307 0.06909 + 4 0.00000 0.18347 0.00971 + 5 0.00000 0.00439 -0.01761 + 6 0.04563 0.00000 0.00000 + 7 0.00000 -0.07307 0.06909 8 0.00000 -0.06302 0.96673 - 9 -0.97646 0.00000 0.00000 + 9 -0.97645 0.00000 0.00000 @@ -709,11 +707,11 @@ Iterative solution of linear equations Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -1065.939 || -1.455 -0.038 0.000 - 2 -5.778 || 0.000 0.000 -0.114 - 3 -4.995 || 0.414 0.035 0.000 - 4 -1.560 || -0.043 -0.004 0.000 - 5 0.282 || -0.001 0.000 -0.003 - 6 0.484 || -0.017 -0.001 0.000 + 2 -5.777 || 0.000 0.000 -0.114 + 3 -4.994 || 0.414 0.035 0.000 + 4 -1.551 || -0.043 -0.004 0.000 + 5 0.304 || 0.000 0.000 -0.003 + 6 0.488 || -0.017 -0.001 0.000 7 6.933 || 0.000 0.000 1.214 8 2018.775 || -0.235 -0.543 0.000 9 2559.298 || -0.424 1.753 0.000 @@ -728,11 +726,11 @@ Iterative solution of linear equations Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- 1 -1065.939 || 0.091838 2.119 89.528 25.826 - 2 -5.778 || 0.000567 0.013 0.553 0.160 - 3 -4.995 || 0.007476 0.172 7.288 2.102 - 4 -1.560 || 0.000080 0.002 0.078 0.022 - 5 0.282 || 0.000000 0.000 0.000 0.000 - 6 0.484 || 0.000012 0.000 0.012 0.003 + 2 -5.777 || 0.000568 0.013 0.553 0.160 + 3 -4.994 || 0.007475 0.172 7.287 2.102 + 4 -1.551 || 0.000081 0.002 0.078 0.023 + 5 0.304 || 0.000000 0.000 0.000 0.000 + 6 0.488 || 0.000012 0.000 0.012 0.003 7 6.933 || 0.063890 1.474 62.283 17.967 8 2018.775 || 0.015182 0.350 14.800 4.269 9 2559.298 || 0.140993 3.253 137.447 39.650 @@ -745,12 +743,12 @@ 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:5.8558D-34 + Projected Nuclear Hessian trans-rot subspace norm:5.0706D-32 (should be close to zero!) From the projected analysis -The Zero-Point Energy (Kcal/mol) = 6.54663920 +The Zero-Point Energy (Kcal/mol) = 6.54663921 center of mass -------------- @@ -797,29 +795,29 @@ The Zero-Point Energy (Kcal/mol) = 6.54663920 P.Frequency -1065.98 0.00 0.00 0.00 0.00 0.00 - 1 0.04805 -0.19345 -0.00586 0.00000 0.00000 0.00000 - 2 0.06646 0.01321 0.27388 0.00000 0.00000 0.00000 - 3 0.00000 0.00000 0.00000 0.28868 0.00000 0.00000 - 4 0.02458 -0.19231 0.00518 0.00000 0.00000 0.00000 - 5 -0.06453 -0.01314 0.01923 0.00000 0.00000 0.00000 - 6 0.00000 0.00000 0.00000 0.00000 0.26723 0.00000 - 7 -0.91368 -0.16816 0.23854 0.00000 0.00000 0.00000 - 8 0.10531 0.00458 0.19042 0.00000 0.00000 0.00000 - 9 0.00000 0.00000 0.00000 0.00000 0.00000 0.99611 + 1 0.04805 -0.19345 0.00498 -0.00586 0.00000 0.00000 + 2 0.06646 0.01321 -0.00727 0.27388 0.00000 0.00000 + 3 0.00000 0.00000 0.00000 0.00000 0.28868 0.00000 + 4 0.02458 -0.19231 -0.00650 0.00518 0.00000 0.00000 + 5 -0.06453 -0.01314 0.25764 0.01923 0.00000 0.00000 + 6 0.00000 0.00000 0.00000 0.00000 0.00000 0.26723 + 7 -0.91368 -0.16816 -0.24926 0.23854 0.00000 0.00000 + 8 0.10531 0.00458 0.07955 0.19042 0.00000 0.00000 + 9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 7 8 9 P.Frequency 0.00 2018.77 2559.29 - 1 0.00498 -0.20796 -0.01713 - 2 -0.00727 0.00017 -0.06064 + 1 0.00000 -0.20796 -0.01713 + 2 0.00000 0.00017 -0.06064 3 0.00000 0.00000 0.00000 - 4 -0.00650 0.18347 0.00971 - 5 0.25764 0.00439 -0.01761 + 4 0.00000 0.18347 0.00971 + 5 0.00000 0.00439 -0.01761 6 0.00000 0.00000 0.00000 - 7 -0.24926 -0.07307 0.06909 - 8 0.07955 -0.06302 0.96673 - 9 0.00000 0.00000 0.00000 + 7 0.00000 -0.07307 0.06909 + 8 0.00000 -0.06302 0.96673 + 9 0.99611 0.00000 0.00000 @@ -829,11 +827,11 @@ The Zero-Point Energy (Kcal/mol) = 6.54663920 ------ ---------- || ------------------ ------------------ ----------------- 1 -1065.984 || -1.455 -0.038 0.000 2 0.000 || 0.030 0.002 0.000 - 3 0.000 || 0.288 0.024 0.000 - 4 0.000 || 0.000 0.000 -0.206 - 5 0.000 || 0.000 0.000 -0.130 - 6 0.000 || 0.000 0.000 1.195 - 7 0.000 || -0.299 -0.025 0.000 + 3 0.000 || -0.299 -0.025 0.000 + 4 0.000 || 0.288 0.024 0.000 + 5 0.000 || 0.000 0.000 -0.206 + 6 0.000 || 0.000 0.000 -0.130 + 7 0.000 || 0.000 0.000 1.195 8 2018.775 || -0.235 -0.543 0.000 9 2559.295 || -0.424 1.753 0.000 ---------------------------------------------------------------------------- @@ -848,11 +846,11 @@ The Zero-Point Energy (Kcal/mol) = 6.54663920 ------ ---------- || -------------- ----------------- ---------- ----------- 1 -1065.984 || 0.091839 2.119 89.529 25.827 2 0.000 || 0.000039 0.001 0.038 0.011 - 3 0.000 || 0.003615 0.083 3.524 1.017 - 4 0.000 || 0.001832 0.042 1.786 0.515 - 5 0.000 || 0.000736 0.017 0.717 0.207 - 6 0.000 || 0.061891 1.428 60.334 17.405 - 7 0.000 || 0.003913 0.090 3.814 1.100 + 3 0.000 || 0.003913 0.090 3.814 1.100 + 4 0.000 || 0.003615 0.083 3.524 1.017 + 5 0.000 || 0.001832 0.042 1.786 0.515 + 6 0.000 || 0.000736 0.017 0.717 0.207 + 7 0.000 || 0.061891 1.428 60.334 17.405 8 2018.775 || 0.015182 0.350 14.800 4.269 9 2559.295 || 0.140993 3.253 137.447 39.650 ---------------------------------------------------------------------------- @@ -875,7 +873,7 @@ The Zero-Point Energy (Kcal/mol) = 6.54663920 Maximum component (any atom: x,y, or z) displacement: 0.914 1 C 6.0000 -0.65211554 -0.14318924 0.00000000 2 N 7.0000 0.55761829 -0.02198839 0.00000000 - 3 H 1.0000 0.24924295 0.98535661 0.00000000 + 3 H 1.0000 0.24924295 0.98535660 0.00000000 Geometry after -100.0% step for mode 1; Step length = 0.490 angstroms @@ -895,7 +893,7 @@ The Zero-Point Energy (Kcal/mol) = 6.54663920 Geometry after -50.0% step for mode 1; Step length = 0.245 angstroms Maximum component (any atom: x,y, or z) displacement: 0.457 1 C 6.0000 -0.61397355 -0.09043744 0.00000000 - 2 N 7.0000 0.57712970 -0.07321037 0.00000000 + 2 N 7.0000 0.57712969 -0.07321037 0.00000000 3 H 1.0000 -0.47600541 1.06894597 0.00000000 @@ -929,7 +927,7 @@ The Zero-Point Energy (Kcal/mol) = 6.54663920 vib:animation F - Task times cpu: 10.0s wall: 10.3s + Task times cpu: 2.5s wall: 2.8s NWChem Input Module @@ -960,19 +958,19 @@ The Zero-Point Energy (Kcal/mol) = 6.54663920 Caching 1-el integrals - Time after variat. SCF: 10.0 - Time prior to 1st pass: 10.0 + Time after variat. SCF: 2.6 + Time prior to 1st pass: 2.6 - Total DFT energy = -92.553385179926 - One electron energy = -172.334368663404 - Coulomb energy = 67.570517467604 - Exchange-Corr. energy = -11.671834093822 + Total DFT energy = -92.553385179799 + One electron energy = -172.334368663223 + Coulomb energy = 67.570517467410 + Exchange-Corr. energy = -11.671834093682 Nuclear repulsion energy = 23.882300109696 - Numeric. integr. density = 14.000000241562 + Numeric. integr. density = 14.000000241242 - Total iterative time = 0.4s + Total iterative time = 0.1s @@ -1014,11 +1012,11 @@ The Zero-Point Energy (Kcal/mol) = 6.54663920 ------ ---------- || -------------- ----------------- ---------- ----------- 1 -0.043 || 0.114757 2.648 111.871 17.743 2 0.000 || 0.027108 0.625 26.427 4.191 - 3 0.000 || 0.038272 0.883 37.310 5.918 + 3 0.000 || 0.004847 0.112 4.725 0.749 4 0.000 || 0.021979 0.507 21.426 3.398 5 0.000 || 0.010302 0.238 10.043 1.593 6 0.000 || 0.062375 1.439 60.806 9.644 - 7 0.000 || 0.004847 0.112 4.725 0.749 + 7 0.000 || 0.038272 0.883 37.310 5.918 8 0.154 || 0.136540 3.150 133.106 21.111 9 0.248 || 0.165903 3.828 161.730 25.651 ---------------------------------------------------------------------------- @@ -1034,13 +1032,9 @@ The Zero-Point Energy (Kcal/mol) = 6.54663920 Raw step length: 0.152 angstroms ; The Raw step for this mode is: 1 C 6.0000 -0.02538371 -0.03510662 0.00000000 2 N 7.0000 -0.01402689 0.03682385 0.00000000 - 3 H 1.0000 0.13987513 -0.01612147 0.00000000 + 3 H 1.0000 0.13987514 -0.01612148 0.00000000 ------------------------------------------------------------------------------ - ------------------------- - Backward IRC optimization - ------------------------- - ------------------------- Backward IRC optimization ------------------------- @@ -1053,19 +1047,19 @@ The Zero-Point Energy (Kcal/mol) = 6.54663920 Caching 1-el integrals - Time after variat. SCF: 10.5 - Time prior to 1st pass: 10.5 + Time after variat. SCF: 2.7 + Time prior to 1st pass: 2.7 - Total DFT energy = -92.553895007345 - One electron energy = -172.302031107234 - Coulomb energy = 67.567674899524 - Exchange-Corr. energy = -11.671772271955 - Nuclear repulsion energy = 23.852233472320 + Total DFT energy = -92.553895007248 + One electron energy = -172.302031113904 + Coulomb energy = 67.567674903961 + Exchange-Corr. energy = -11.671772272077 + Nuclear repulsion energy = 23.852233474772 - Numeric. integr. density = 14.000000107077 + Numeric. integr. density = 14.000000106637 - Total iterative time = 1.4s + Total iterative time = 0.3s @@ -1083,10 +1077,6 @@ The Zero-Point Energy (Kcal/mol) = 6.54663920 Obtained decrease in energy 0.000510 - - Expected decrease in energy 0.000500 - - Obtained decrease in energy 0.000510 Using Cartesian Hessian from previous frequency calculation ----------- @@ -1101,19 +1091,19 @@ The Zero-Point Energy (Kcal/mol) = 6.54663920 Caching 1-el integrals - Time after variat. SCF: 12.5 - Time prior to 1st pass: 12.5 + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 - Total DFT energy = -92.555420192640 - One electron energy = -172.596243172198 - Coulomb energy = 67.731431153041 - Exchange-Corr. energy = -11.684370973657 - Nuclear repulsion energy = 23.993762800174 + Total DFT energy = -92.555420192607 + One electron energy = -172.596243205776 + Coulomb energy = 67.731431171690 + Exchange-Corr. energy = -11.684370974533 + Nuclear repulsion energy = 23.993762816012 - Numeric. integr. density = 14.000000013734 + Numeric. integr. density = 14.000000013351 - Total iterative time = 1.4s + Total iterative time = 0.3s @@ -1154,7 +1144,7 @@ The Zero-Point Energy (Kcal/mol) = 6.54663920 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.55542019 0.0D+00 0.01369 0.00706 0.00000 0.00000 15.3 +@ 0 -92.55542019 0.0D+00 0.01369 0.00706 0.00000 0.00000 5.4 ok ok lambda for step: 0.455 @@ -1168,19 +1158,19 @@ step magnitude : 0.152E-01 Caching 1-el integrals - Time after variat. SCF: 14.6 - Time prior to 1st pass: 14.6 + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 - Total DFT energy = -92.555555414708 - One electron energy = -172.368271193289 - Coulomb energy = 67.616072643771 - Exchange-Corr. energy = -11.676493720356 - Nuclear repulsion energy = 23.873136855165 + Total DFT energy = -92.555555414680 + One electron energy = -172.368271203946 + Coulomb energy = 67.616072650341 + Exchange-Corr. energy = -11.676493720648 + Nuclear repulsion energy = 23.873136859574 - Numeric. integr. density = 14.000000066500 + Numeric. integr. density = 14.000000066093 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -1191,7 +1181,7 @@ step magnitude : 0.152E-01 x y z x y z 1 C -1.146182 -0.151605 0.000000 -0.005906 -0.008344 0.000000 2 N 1.106820 -0.172003 0.000000 -0.006675 0.013141 0.000000 - 3 H -0.637514 1.997108 0.000000 0.012581 -0.004798 0.000000 + 3 H -0.637515 1.997108 0.000000 0.012581 -0.004798 0.000000 -------- @@ -1200,7 +1190,7 @@ step magnitude : 0.152E-01 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.55555541 -1.4D-04 0.00064 0.00029 0.00507 0.01058 17.3 +@ 1 -92.55555541 -1.4D-04 0.00064 0.00029 0.00507 0.01058 6.0 ok lambda for step: 0.450 @@ -1214,19 +1204,19 @@ step magnitude : 0.985E-03 Caching 1-el integrals - Time after variat. SCF: 16.5 - Time prior to 1st pass: 16.5 + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 - Total DFT energy = -92.555555811456 - One electron energy = -172.372348186858 - Coulomb energy = 67.617874814667 - Exchange-Corr. energy = -11.676669026463 - Nuclear repulsion energy = 23.875586587197 + Total DFT energy = -92.555555811420 + One electron energy = -172.372348198428 + Coulomb energy = 67.617874821684 + Exchange-Corr. energy = -11.676669026744 + Nuclear repulsion energy = 23.875586592068 - Numeric. integr. density = 14.000000062235 + Numeric. integr. density = 14.000000062012 - Total iterative time = 0.8s + Total iterative time = 0.2s @@ -1242,25 +1232,34 @@ step magnitude : 0.985E-03 -------- Step 2 + Convergence reached over gradient and energy + Convergence reached over gradient and energy -------- + Energy change = 3.967406456695244E-007 + Energy precision = 4.999999873689376E-006 + Energy change = 3.967406456695244E-007 + Energy precision = 4.999999873689376E-006 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.55555581 -4.0D-07 0.00007 0.00003 0.00033 0.00074 18.9 +@ 2 -92.55555581 -4.0D-07 0.00007 0.00003 0.00033 0.00074 6.6 ok ok ok ok Convergence reached over gradient and energy - Energy change = 3.967475947774801E-007 + Convergence reached over gradient and energy + Energy change = 3.967406456695244E-007 Energy precision = 4.999999873689376E-006 + Energy change = 3.967406456695244E-007 ---------------------- + Energy precision = 4.999999873689376E-006 Optimization converged ---------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.55555581 -4.0D-07 0.00007 0.00003 0.00033 0.00074 18.9 +@ 2 -92.55555581 -4.0D-07 0.00007 0.00003 0.00033 0.00074 6.6 ok ok ok ok @@ -1274,10 +1273,7 @@ step magnitude : 0.985E-03 ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.60652712 -0.07988227 0.00000000 2 N 7.0000 0.58569509 -0.09097380 0.00000000 - 3 H 1.00 Convergence reached over gradient and energy - Energy change = 3.967475947774801E-007 - Energy precision = 4.999999873689376E-006 -00 -0.33735521 1.05643463 0.00000000 + 3 H 1.0000 -0.33735521 1.05643463 0.00000000 Atomic Mass ----------- @@ -1287,13 +1283,13 @@ step magnitude : 0.985E-03 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.8755865872 + Effective nuclear repulsion energy (a.u.) 23.8755865921 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.2330934120 -0.1127705295 0.0000000000 + 0.2330934080 -0.1127705302 0.0000000000 @@ -1309,11 +1305,6 @@ step magnitude : 0.985E-03 3 Bend 2 1 3 77.20638 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 0 -92.55555581 0.09931 0.09931 - - & Point Energy svalue stotal & ------- ------------ -------- -------- & 0 -92.55555581 0.09931 0.09931 @@ -1331,19 +1322,19 @@ step magnitude : 0.985E-03 Caching 1-el integrals - Time after variat. SCF: 18.0 - Time prior to 1st pass: 18.0 + Time after variat. SCF: 4.9 + Time prior to 1st pass: 4.9 - Total DFT energy = -92.558242432752 - One electron energy = -172.175876101804 - Coulomb energy = 67.532878517269 - Exchange-Corr. energy = -11.673576968031 - Nuclear repulsion energy = 23.758332119813 + Total DFT energy = -92.558242432726 + One electron energy = -172.175876097818 + Coulomb energy = 67.532878516257 + Exchange-Corr. energy = -11.673576967856 + Nuclear repulsion energy = 23.758332116691 - Numeric. integr. density = 13.999999882554 + Numeric. integr. density = 13.999999881955 - Total iterative time = 1.4s + Total iterative time = 0.3s @@ -1354,7 +1345,7 @@ step magnitude : 0.985E-03 x y z x y z 1 C -1.119929 -0.115031 0.000000 -0.021475 -0.011650 0.000000 2 N 1.136603 -0.230786 0.000000 0.003581 0.017927 0.000000 - 3 H -0.693549 2.019319 0.000000 0.017894 -0.006277 0.000000 + 3 H -0.693550 2.019319 0.000000 0.017894 -0.006277 0.000000 @@ -1384,7 +1375,7 @@ step magnitude : 0.985E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.55824243 0.0D+00 0.01340 0.00618 0.00000 0.00000 21.1 +@ 0 -92.55824243 0.0D+00 0.01340 0.00618 0.00000 0.00000 7.2 ok ok lambda for step: 0.632 @@ -1398,19 +1389,19 @@ step magnitude : 0.711E-02 Caching 1-el integrals - Time after variat. SCF: 20.1 - Time prior to 1st pass: 20.1 + Time after variat. SCF: 5.4 + Time prior to 1st pass: 5.4 - Total DFT energy = -92.558307679619 - One electron energy = -172.347265321133 - Coulomb energy = 67.621279374388 - Exchange-Corr. energy = -11.678800862299 - Nuclear repulsion energy = 23.846479129427 + Total DFT energy = -92.558307679636 + One electron energy = -172.347265326269 + Coulomb energy = 67.621279378093 + Exchange-Corr. energy = -11.678800862455 + Nuclear repulsion energy = 23.846479130996 - Numeric. integr. density = 13.999999877815 + Numeric. integr. density = 13.999999877259 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -1430,7 +1421,7 @@ step magnitude : 0.711E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.55830768 -6.5D-05 0.00043 0.00024 0.00237 0.00500 23.1 +@ 1 -92.55830768 -6.5D-05 0.00043 0.00024 0.00237 0.00500 7.8 ok ok lambda for step: 0.651 @@ -1444,19 +1435,19 @@ step magnitude : 0.597E-03 Caching 1-el integrals - Time after variat. SCF: 22.0 - Time prior to 1st pass: 22.0 + Time after variat. SCF: 6.0 + Time prior to 1st pass: 6.0 - Total DFT energy = -92.558307852068 - One electron energy = -172.346156860370 - Coulomb energy = 67.620580226691 - Exchange-Corr. energy = -11.678808758913 - Nuclear repulsion energy = 23.846077540525 + Total DFT energy = -92.558307852086 + One electron energy = -172.346156868940 + Coulomb energy = 67.620580232158 + Exchange-Corr. energy = -11.678808759146 + Nuclear repulsion energy = 23.846077543841 - Numeric. integr. density = 13.999999876582 + Numeric. integr. density = 13.999999876049 - Total iterative time = 0.8s + Total iterative time = 0.2s @@ -1470,17 +1461,26 @@ step magnitude : 0.597E-03 3 H -0.693481 2.018224 0.000000 0.018202 -0.006818 0.000000 + Convergence reached over gradient and energy + Energy change = 1.724508678080383E-007 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 1.724508678080383E-007 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 1.724508678080383E-007 + Energy precision = 4.999999873689376E-006 -------- Step 2 -------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.55830785 -1.7D-07 0.00006 0.00003 0.00020 0.00042 24.7 +@ 2 -92.55830785 -1.7D-07 0.00006 0.00003 0.00020 0.00042 8.3 ok ok ok ok Convergence reached over gradient and energy - Energy change = 1.724492619814555E-007 + Energy change = 1.724508678080383E-007 Energy precision = 4.999999873689376E-006 ---------------------- @@ -1490,7 +1490,7 @@ step magnitude : 0.597E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.55830785 -1.7D-07 0.00006 0.00003 0.00020 0.00042 24.7 +@ 2 -92.55830785 -1.7D-07 0.00006 0.00003 0.00020 0.00042 8.3 ok ok ok ok @@ -1504,10 +1504,7 @@ step magnitude : 0.597E-03 ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.59006623 -0.06052089 0.00000000 2 N 7.0000 0.59885349 -0.12189864 0.00000000 - 3 H 1.00 Convergence reached over gradient and energy - Energy change = 1.724492619814555E-007 - Energy precision = 4.999999873689376E-006 -00 -0.36697450 1.06799809 0.00000000 + 3 H 1.0000 -0.36697450 1.06799809 0.00000000 Atomic Mass ----------- @@ -1517,13 +1514,13 @@ step magnitude : 0.597E-03 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.8460775405 + Effective nuclear repulsion energy (a.u.) 23.8460775438 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.5378209187 -0.2804688169 0.0000000000 + 0.5378209148 -0.2804688170 0.0000000000 @@ -1539,11 +1536,6 @@ step magnitude : 0.597E-03 3 Bend 2 1 3 81.77290 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 1 -92.55830785 0.09983 0.19914 - - & Point Energy svalue stotal & ------- ------------ -------- -------- & 1 -92.55830785 0.09983 0.19914 @@ -1561,19 +1553,19 @@ step magnitude : 0.597E-03 Caching 1-el integrals - Time after variat. SCF: 23.5 - Time prior to 1st pass: 23.5 + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 - Total DFT energy = -92.561990440888 - One electron energy = -172.434303071459 - Coulomb energy = 67.681879034662 - Exchange-Corr. energy = -11.685162985783 - Nuclear repulsion energy = 23.875596581692 + Total DFT energy = -92.561990440962 + One electron energy = -172.434303088670 + Coulomb energy = 67.681879044559 + Exchange-Corr. energy = -11.685162986322 + Nuclear repulsion energy = 23.875596589470 - Numeric. integr. density = 13.999999826597 + Numeric. integr. density = 13.999999826104 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -1614,7 +1606,7 @@ step magnitude : 0.597E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.56199044 0.0D+00 0.00365 0.00171 0.00000 0.00000 26.7 +@ 0 -92.56199044 0.0D+00 0.00365 0.00171 0.00000 0.00000 8.9 ok ok lambda for step: 0.825 @@ -1628,19 +1620,19 @@ step magnitude : 0.186E-02 Caching 1-el integrals - Time after variat. SCF: 25.4 - Time prior to 1st pass: 25.4 + Time after variat. SCF: 6.9 + Time prior to 1st pass: 6.9 - Total DFT energy = -92.561995040473 - One electron energy = -172.388590717884 - Coulomb energy = 67.657929966049 - Exchange-Corr. energy = -11.683690750191 - Nuclear repulsion energy = 23.852356461553 + Total DFT energy = -92.561995040552 + One electron energy = -172.388590728593 + Coulomb energy = 67.657929972569 + Exchange-Corr. energy = -11.683690750546 + Nuclear repulsion energy = 23.852356466019 - Numeric. integr. density = 13.999999827968 + Numeric. integr. density = 13.999999827561 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -1654,17 +1646,26 @@ step magnitude : 0.186E-02 3 H -0.749428 2.039501 0.000000 0.022908 -0.008988 0.000000 + Convergence reached over gradient and energy + Energy change = 4.599589871645549E-006 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 4.599589871645549E-006 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy -------- Step 1 -------- + Energy change = 4.599589871645549E-006 + Energy precision = 4.999999873689376E-006 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.56199504 -4.6D-06 0.00016 0.00010 0.00062 0.00130 28.6 +@ 1 -92.56199504 -4.6D-06 0.00016 0.00010 0.00062 0.00130 9.4 ok ok ok ok Convergence reached over gradient and energy - Energy change = 4.599584826792125E-006 + Energy change = 4.599589871645549E-006 Energy precision = 4.999999873689376E-006 ---------------------- @@ -1674,7 +1675,7 @@ step magnitude : 0.186E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.56199504 -4.6D-06 0.00016 0.00010 0.00062 0.00130 28.6 +@ 1 -92.56199504 -4.6D-06 0.00016 0.00010 0.00062 0.00130 9.4 ok ok ok ok @@ -1688,10 +1689,7 @@ step magnitude : 0.186E-02 ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.57167812 -0.04096446 0.00000000 2 N 7.0000 0.61007107 -0.15271469 0.00000000 - 3 H 1.00 Convergence reached over gradient and energy - Energy change = 4.599584826792125E-006 - Energy precision = 4.999999873689376E-006 -00 -0.39658018 1.07925772 0.00000000 + 3 H 1.0000 -0.39658018 1.07925772 0.00000000 Atomic Mass ----------- @@ -1701,13 +1699,13 @@ step magnitude : 0.186E-02 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.8523564616 + Effective nuclear repulsion energy (a.u.) 23.8523564660 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.8387521561 -0.4450907891 0.0000000000 + 0.8387521521 -0.4450907879 0.0000000000 @@ -1723,11 +1721,6 @@ step magnitude : 0.186E-02 3 Bend 2 1 3 86.51820 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 2 -92.56199504 0.09999 0.29913 - - & Point Energy svalue stotal & ------- ------------ -------- -------- & 2 -92.56199504 0.09999 0.29913 @@ -1745,19 +1738,19 @@ step magnitude : 0.186E-02 Caching 1-el integrals - Time after variat. SCF: 27.1 - Time prior to 1st pass: 27.1 + Time after variat. SCF: 7.4 + Time prior to 1st pass: 7.4 - Total DFT energy = -92.566410100230 - One electron energy = -172.336051869475 - Coulomb energy = 67.645590475148 - Exchange-Corr. energy = -11.686057081670 - Nuclear repulsion energy = 23.810108375766 + Total DFT energy = -92.566410100359 + One electron energy = -172.336051877988 + Coulomb energy = 67.645590480446 + Exchange-Corr. energy = -11.686057082000 + Nuclear repulsion energy = 23.810108379183 - Numeric. integr. density = 13.999999991746 + Numeric. integr. density = 13.999999991254 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -1798,7 +1791,7 @@ step magnitude : 0.186E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.56641010 0.0D+00 0.00549 0.00262 0.00000 0.00000 30.6 +@ 0 -92.56641010 0.0D+00 0.00549 0.00262 0.00000 0.00000 10.0 ok ok lambda for step: 0.932 @@ -1812,19 +1805,19 @@ step magnitude : 0.285E-02 Caching 1-el integrals - Time after variat. SCF: 29.0 - Time prior to 1st pass: 29.0 + Time after variat. SCF: 7.9 + Time prior to 1st pass: 7.9 - Total DFT energy = -92.566419885001 - One electron energy = -172.397932529425 - Coulomb energy = 67.677283325311 - Exchange-Corr. energy = -11.687777613006 - Nuclear repulsion energy = 23.842006932119 + Total DFT energy = -92.566419885149 + One electron energy = -172.397932540070 + Coulomb energy = 67.677283331706 + Exchange-Corr. energy = -11.687777613421 + Nuclear repulsion energy = 23.842006936636 - Numeric. integr. density = 13.999999994075 + Numeric. integr. density = 13.999999993641 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -1844,7 +1837,7 @@ step magnitude : 0.285E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.56641989 -9.8D-06 0.00058 0.00034 0.00095 0.00191 32.6 +@ 1 -92.56641989 -9.8D-06 0.00058 0.00034 0.00095 0.00191 10.5 ok lambda for step: 0.946 @@ -1858,19 +1851,19 @@ step magnitude : 0.571E-03 Caching 1-el integrals - Time after variat. SCF: 30.8 - Time prior to 1st pass: 30.8 + Time after variat. SCF: 8.5 + Time prior to 1st pass: 8.5 - Total DFT energy = -92.566420134327 - One electron energy = -172.395128299775 - Coulomb energy = 67.675770975723 - Exchange-Corr. energy = -11.687746369574 - Nuclear repulsion energy = 23.840683559299 + Total DFT energy = -92.566420134456 + One electron energy = -172.395128310567 + Coulomb energy = 67.675770982172 + Exchange-Corr. energy = -11.687746369985 + Nuclear repulsion energy = 23.840683563923 - Numeric. integr. density = 13.999999994300 + Numeric. integr. density = 13.999999993861 - Total iterative time = 0.8s + Total iterative time = 0.2s @@ -1884,17 +1877,26 @@ step magnitude : 0.571E-03 3 H -0.805382 2.061617 0.000000 0.026452 -0.010594 0.000000 + Convergence reached over gradient and energy + Energy change = 2.493075328402483E-007 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 2.493075328402483E-007 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy -------- Step 2 -------- + Energy change = 2.493075328402483E-007 Step Energy Delta E Gmax Grms Xrms Xmax Walltime + Energy precision = 4.999999873689376E-006 ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.56642013 -2.5D-07 0.00007 0.00003 0.00019 0.00038 34.2 +@ 2 -92.56642013 -2.5D-07 0.00007 0.00003 0.00019 0.00038 11.0 ok ok ok ok Convergence reached over gradient and energy - Energy change = 2.493252395652235E-007 + Energy change = 2.493075328402483E-007 Energy precision = 4.999999873689376E-006 ---------------------- @@ -1904,7 +1906,7 @@ step magnitude : 0.571E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.56642013 -2.5D-07 0.00007 0.00003 0.00019 0.00038 34.2 +@ 2 -92.56642013 -2.5D-07 0.00007 0.00003 0.00019 0.00038 11.0 ok ok ok ok @@ -1916,9 +1918,8 @@ step magnitude : 0.571E-03 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.55282068 -0.02186508 0.00000000 - 2 N 7.0000 0.62082320 -0.18351695 Convergence reached over gradient and energy - 0.00000000 + 1 C 6.0000 -0.55282068 -0.02186507 0.00000000 + 2 N 7.0000 0.62082320 -0.18351695 0.00000000 3 H 1.0000 -0.42618976 1.09096059 0.00000000 Atomic Mass @@ -1929,13 +1930,13 @@ step magnitude : 0.571E-03 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.8406835593 + Effective nuclear repulsion energy (a.u.) 23.8406835639 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.1388407029 -0.6138746948 0.0000000000 + 1.1388406991 -0.6138746919 0.0000000000 @@ -1948,9 +1949,7 @@ step magnitude : 0.571E-03 ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.18472 2 Stretch 1 3 1.12001 - 3 Bend 2 1 3 91.3 Energy change = 2.493252395652235E-007 - Energy precision = 4.999999873689376E-006 -5040 + 3 Bend 2 1 3 91.35040 & Point Energy svalue stotal @@ -1958,14 +1957,9 @@ step magnitude : 0.571E-03 & 3 -92.56642013 0.09998 0.39911 - ----------- GS Step 4 ----------- -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 3 -92.56642013 0.09998 0.39911 - NWChem DFT Module ----------------- @@ -1975,19 +1969,19 @@ step magnitude : 0.571E-03 Caching 1-el integrals - Time after variat. SCF: 32.3 - Time prior to 1st pass: 32.3 + Time after variat. SCF: 8.9 + Time prior to 1st pass: 8.9 - Total DFT energy = -92.571390702740 - One electron energy = -172.394043547912 - Coulomb energy = 67.688393234194 - Exchange-Corr. energy = -11.691658129888 - Nuclear repulsion energy = 23.825917740867 + Total DFT energy = -92.571390702876 + One electron energy = -172.394043554477 + Coulomb energy = 67.688393238331 + Exchange-Corr. energy = -11.691658130173 + Nuclear repulsion energy = 23.825917743443 - Numeric. integr. density = 14.000000022435 + Numeric. integr. density = 14.000000022425 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -2028,7 +2022,7 @@ step magnitude : 0.571E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.57139070 0.0D+00 0.00199 0.00095 0.00000 0.00000 36.2 +@ 0 -92.57139070 0.0D+00 0.00199 0.00095 0.00000 0.00000 11.7 ok ok lambda for step: 1.03 @@ -2042,19 +2036,19 @@ step magnitude : 0.989E-03 Caching 1-el integrals - Time after variat. SCF: 34.2 - Time prior to 1st pass: 34.2 + Time after variat. SCF: 9.4 + Time prior to 1st pass: 9.4 - Total DFT energy = -92.571391936297 - One electron energy = -172.416511990565 - Coulomb energy = 67.699916105386 - Exchange-Corr. energy = -11.692294863348 - Nuclear repulsion energy = 23.837498812229 + Total DFT energy = -92.571391936449 + One electron energy = -172.416511999886 + Coulomb energy = 67.699916111013 + Exchange-Corr. energy = -11.692294863718 + Nuclear repulsion energy = 23.837498816141 - Numeric. integr. density = 14.000000024272 + Numeric. integr. density = 14.000000023817 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -2068,17 +2062,26 @@ step magnitude : 0.989E-03 3 H -0.861295 2.084112 0.000000 0.028969 -0.011493 0.000000 + Convergence reached over gradient and energy + Energy change = 1.233572945125161E-006 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 1.233572945125161E-006 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy -------- Step 1 -------- + Energy change = 1.233572945125161E-006 + Energy precision = 4.999999873689376E-006 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.57139194 -1.2D-06 0.00025 0.00015 0.00033 0.00068 38.0 +@ 1 -92.57139194 -1.2D-06 0.00025 0.00015 0.00033 0.00068 12.2 ok ok ok ok Convergence reached over gradient and energy - Energy change = 1.233557313184974E-006 + Energy change = 1.233572945125161E-006 Energy precision = 4.999999873689376E-006 ---------------------- @@ -2088,7 +2091,7 @@ step magnitude : 0.989E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.57139194 -1.2D-06 0.00025 0.00015 0.00033 0.00068 38.0 +@ 1 -92.57139194 -1.2D-06 0.00025 0.00015 0.00033 0.00068 12.2 ok ok ok ok @@ -2101,11 +2104,8 @@ step magnitude : 0.989E-03 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.53269742 -0.00314453 0.00000000 - 2 N 7.0000 0.63028778 -0.21414174 Convergence reached over gradient and energy - Energy change = 1.233557313184974E-006 - Energy precision = 4.999999873689376E-006 - 0.00000000 - 3 H 1.0000 -0.45577759 1.10286483 0.00000000 + 2 N 7.0000 0.63028778 -0.21414174 0.00000000 + 3 H 1.0000 -0.45577760 1.10286483 0.00000000 Atomic Mass ----------- @@ -2115,13 +2115,13 @@ step magnitude : 0.989E-03 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.8374988122 + Effective nuclear repulsion energy (a.u.) 23.8374988161 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.4362906826 -0.7842259295 0.0000000000 + 1.4362906790 -0.7842259261 0.0000000000 @@ -2137,11 +2137,6 @@ step magnitude : 0.989E-03 3 Bend 2 1 3 96.30481 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 4 -92.57139194 0.10000 0.49911 - - & Point Energy svalue stotal & ------- ------------ -------- -------- & 4 -92.57139194 0.10000 0.49911 @@ -2159,19 +2154,19 @@ step magnitude : 0.989E-03 Caching 1-el integrals - Time after variat. SCF: 35.9 - Time prior to 1st pass: 35.9 + Time after variat. SCF: 9.9 + Time prior to 1st pass: 9.9 - Total DFT energy = -92.576725282837 - One electron energy = -172.379226798316 - Coulomb energy = 67.692070527445 - Exchange-Corr. energy = -11.695023156599 - Nuclear repulsion energy = 23.805454144633 + Total DFT energy = -92.576725283023 + One electron energy = -172.379226809734 + Coulomb energy = 67.692070534043 + Exchange-Corr. energy = -11.695023157058 + Nuclear repulsion energy = 23.805454149726 - Numeric. integr. density = 14.000000003956 + Numeric. integr. density = 14.000000003541 - Total iterative time = 1.4s + Total iterative time = 0.3s @@ -2212,7 +2207,7 @@ step magnitude : 0.989E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.57672528 0.0D+00 0.00416 0.00201 0.00000 0.00000 40.3 +@ 0 -92.57672528 0.0D+00 0.00416 0.00201 0.00000 0.00000 12.8 ok ok lambda for step: 1.08 @@ -2226,19 +2221,19 @@ step magnitude : 0.206E-02 Caching 1-el integrals - Time after variat. SCF: 38.0 - Time prior to 1st pass: 38.0 + Time after variat. SCF: 10.5 + Time prior to 1st pass: 10.5 - Total DFT energy = -92.576730540798 - One electron energy = -172.426830822556 - Coulomb energy = 67.716792738468 - Exchange-Corr. energy = -11.696422623013 - Nuclear repulsion energy = 23.829730166303 + Total DFT energy = -92.576730541009 + One electron energy = -172.426830832182 + Coulomb energy = 67.716792744113 + Exchange-Corr. energy = -11.696422623447 + Nuclear repulsion energy = 23.829730170506 - Numeric. integr. density = 14.000000000423 + Numeric. integr. density = 14.000000000067 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -2258,7 +2253,7 @@ step magnitude : 0.206E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.57673054 -5.3D-06 0.00065 0.00037 0.00069 0.00140 42.1 +@ 1 -92.57673054 -5.3D-06 0.00065 0.00037 0.00069 0.00140 13.3 ok ok lambda for step: 1.09 @@ -2272,19 +2267,19 @@ step magnitude : 0.531E-03 Caching 1-el integrals - Time after variat. SCF: 39.7 - Time prior to 1st pass: 39.7 + Time after variat. SCF: 11.0 + Time prior to 1st pass: 11.0 - Total DFT energy = -92.576730782718 - One electron energy = -172.423699583212 - Coulomb energy = 67.715110715072 - Exchange-Corr. energy = -11.696380847972 - Nuclear repulsion energy = 23.828238933395 + Total DFT energy = -92.576730782913 + One electron energy = -172.423699593936 + Coulomb energy = 67.715110721276 + Exchange-Corr. energy = -11.696380848426 + Nuclear repulsion energy = 23.828238938174 - Numeric. integr. density = 14.000000000772 + Numeric. integr. density = 14.000000000384 - Total iterative time = 0.8s + Total iterative time = 0.2s @@ -2304,11 +2299,16 @@ step magnitude : 0.531E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.57673078 -2.4D-07 0.00009 0.00004 0.00018 0.00036 43.7 +@ 2 -92.57673078 -2.4D-07 0.00009 0.00004 0.00018 0.00036 13.9 ok ok ok ok + Convergence reached over gradient and energy + Energy change = 2.419037485879016E-007 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 2.419037485879016E-007 Convergence reached over gradient and energy - Energy change = 2.419195084257808E-007 + Energy change = 2.419037485879016E-007 Energy precision = 4.999999873689376E-006 ---------------------- @@ -2318,7 +2318,7 @@ step magnitude : 0.531E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.57673078 -2.4D-07 0.00009 0.00004 0.00018 0.00036 43.7 +@ 2 -92.57673078 -2.4D-07 0.00009 0.00004 0.00018 0.00036 13.9 ok ok ok ok @@ -2342,14 +2342,15 @@ step magnitude : 0.531E-03 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.8282389334 + Effective nuclear repulsion energy (a.u.) 23.8282389382 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 1.7317480134 -0.9516201140 0.0000000000 + 1.7317480098 -0.9516201088 0.0000000000 + Convergence reached over gradient and energy Z-matrix (autoz) @@ -2357,20 +2358,15 @@ step magnitude : 0.531E-03 Units are Angstrom for bonds and degrees for angles - Convergence reached over gradient and energy - Energy change = 2.419195084257808E-007 - Energy precision = 4.999999873689376E-006 Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.17973 2 Stretch 1 3 1.09917 3 Bend 2 1 3 101.36398 - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 5 -92.57673078 0.09999 0.59910 - + Energy change = 2.419037485879016E-007 + Energy precision = 4.999999873689376E-006 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- @@ -2389,19 +2385,19 @@ step magnitude : 0.531E-03 Caching 1-el integrals - Time after variat. SCF: 41.2 - Time prior to 1st pass: 41.2 + Time after variat. SCF: 11.4 + Time prior to 1st pass: 11.4 - Total DFT energy = -92.582277127148 - One electron energy = -172.401337554842 - Coulomb energy = 67.713491164011 - Exchange-Corr. energy = -11.699306227097 - Nuclear repulsion energy = 23.804875490780 + Total DFT energy = -92.582277127476 + One electron energy = -172.401337556674 + Coulomb energy = 67.713491165439 + Exchange-Corr. energy = -11.699306227414 + Nuclear repulsion energy = 23.804875491173 - Numeric. integr. density = 14.000000013170 + Numeric. integr. density = 14.000000013180 - Total iterative time = 1.4s + Total iterative time = 0.3s @@ -2442,7 +2438,7 @@ step magnitude : 0.531E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.58227713 0.0D+00 0.00279 0.00135 0.00000 0.00000 45.9 +@ 0 -92.58227713 0.0D+00 0.00279 0.00135 0.00000 0.00000 14.5 ok ok lambda for step: 1.11 @@ -2456,19 +2452,19 @@ step magnitude : 0.137E-02 Caching 1-el integrals - Time after variat. SCF: 43.3 - Time prior to 1st pass: 43.3 + Time after variat. SCF: 11.9 + Time prior to 1st pass: 11.9 - Total DFT energy = -92.582279694667 - One electron energy = -172.433913746363 - Coulomb energy = 67.730341733340 - Exchange-Corr. energy = -11.700320049964 - Nuclear repulsion energy = 23.821612368321 + Total DFT energy = -92.582279694995 + One electron energy = -172.433913749465 + Coulomb energy = 67.730341735455 + Exchange-Corr. energy = -11.700320050292 + Nuclear repulsion energy = 23.821612369308 - Numeric. integr. density = 14.000000016141 + Numeric. integr. density = 14.000000016147 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -2485,14 +2481,20 @@ step magnitude : 0.137E-02 -------- Step 1 -------- + Convergence reached over gradient and energy + Energy change = 2.567518620821829E-006 + Energy precision = 4.999999873689376E-006 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.58227969 -2.6D-06 0.00036 0.00020 0.00046 0.00094 47.7 +@ 1 -92.58227969 -2.6D-06 0.00036 0.00020 0.00046 0.00094 15.1 ok ok ok ok Convergence reached over gradient and energy - Energy change = 2.567518109231059E-006 + Energy change = 2.567518620821829E-006 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 2.567518620821829E-006 Energy precision = 4.999999873689376E-006 ---------------------- @@ -2502,7 +2504,7 @@ step magnitude : 0.137E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.58227969 -2.6D-06 0.00036 0.00020 0.00046 0.00094 47.7 +@ 1 -92.58227969 -2.6D-06 0.00036 0.00020 0.00046 0.00094 15.1 ok ok ok ok @@ -2515,11 +2517,8 @@ step magnitude : 0.137E-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.48970301 0.03430325 0.00000000 - 2 N 7.0000 0.64635342 -0.27468167 Convergence reached over gradient and energy - Energy change = 2.567518109231059E-006 - Energy precision = 4.999999873689376E-006 - 0.00000000 - 3 H 1.0000 -0.51483764 1.12595699 0.00000000 + 2 N 7.0000 0.64635342 -0.27468167 0.00000000 + 3 H 1.0000 -0.51483765 1.12595699 0.00000000 Atomic Mass ----------- @@ -2529,14 +2528,15 @@ step magnitude : 0.137E-02 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.8216123683 + Effective nuclear repulsion energy (a.u.) 23.8216123693 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.0246869126 -1.1168191037 0.0000000000 + 2.0246869093 -1.1168190977 0.0000000000 + Convergence reached over gradient and energy Z-matrix (autoz) @@ -2550,11 +2550,8 @@ step magnitude : 0.137E-02 2 Stretch 1 3 1.09194 3 Bend 2 1 3 106.53424 - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 6 -92.58227969 0.10000 0.69909 - + Energy change = 2.567518620821829E-006 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- @@ -2573,19 +2570,19 @@ step magnitude : 0.137E-02 Caching 1-el integrals - Time after variat. SCF: 45.0 - Time prior to 1st pass: 45.0 + Time after variat. SCF: 12.4 + Time prior to 1st pass: 12.4 - Total DFT energy = -92.587893870202 - One electron energy = -172.385923071814 - Coulomb energy = 67.713884378455 - Exchange-Corr. energy = -11.702224171787 - Nuclear repulsion energy = 23.786368994944 + Total DFT energy = -92.587893870541 + One electron energy = -172.385923063764 + Coulomb energy = 67.713884374557 + Exchange-Corr. energy = -11.702224171745 + Nuclear repulsion energy = 23.786368990411 - Numeric. integr. density = 14.000000067893 + Numeric. integr. density = 14.000000069128 - Total iterative time = 1.4s + Total iterative time = 0.3s @@ -2626,7 +2623,7 @@ step magnitude : 0.137E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.58789387 0.0D+00 0.00419 0.00203 0.00000 0.00000 49.9 +@ 0 -92.58789387 0.0D+00 0.00419 0.00203 0.00000 0.00000 15.7 ok ok lambda for step: 1.12 @@ -2640,19 +2637,19 @@ step magnitude : 0.632E-03 Caching 1-el integrals - Time after variat. SCF: 47.0 - Time prior to 1st pass: 47.0 + Time after variat. SCF: 12.9 + Time prior to 1st pass: 12.9 - Total DFT energy = -92.587897022817 - One electron energy = -172.400510591232 - Coulomb energy = 67.721324695471 - Exchange-Corr. energy = -11.702667277142 - Nuclear repulsion energy = 23.793956150085 + Total DFT energy = -92.587897023127 + One electron energy = -172.400510586644 + Coulomb energy = 67.721324693503 + Exchange-Corr. energy = -11.702667277187 + Nuclear repulsion energy = 23.793956147200 - Numeric. integr. density = 14.000000068049 + Numeric. integr. density = 14.000000068031 - Total iterative time = 0.8s + Total iterative time = 0.2s @@ -2672,7 +2669,7 @@ step magnitude : 0.632E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.58789702 -3.2D-06 0.00284 0.00137 0.00021 0.00043 51.5 +@ 1 -92.58789702 -3.2D-06 0.00284 0.00137 0.00021 0.00043 16.2 ok ok lambda for step: 1.12 @@ -2686,19 +2683,19 @@ step magnitude : 0.133E-02 Caching 1-el integrals - Time after variat. SCF: 48.5 - Time prior to 1st pass: 48.5 + Time after variat. SCF: 13.4 + Time prior to 1st pass: 13.4 - Total DFT energy = -92.587899688744 - One electron energy = -172.431602638178 - Coulomb energy = 67.737524201196 - Exchange-Corr. energy = -11.703671310844 - Nuclear repulsion energy = 23.809850059082 + Total DFT energy = -92.587899689222 + One electron energy = -172.431602639803 + Coulomb energy = 67.737524202350 + Exchange-Corr. energy = -11.703671311239 + Nuclear repulsion energy = 23.809850059471 - Numeric. integr. density = 14.000000066019 + Numeric. integr. density = 14.000000066509 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -2718,11 +2715,16 @@ step magnitude : 0.133E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.58789969 -2.7D-06 0.00002 0.00001 0.00044 0.00090 53.3 + Convergence reached over gradient and energy + Energy change = 2.666094943037933E-006 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 2.666094943037933E-006 +@ 2 -92.58789969 -2.7D-06 0.00002 0.00001 0.00044 0.00090 16.7 ok ok ok ok Convergence reached over gradient and energy - Energy change = 2.665926160716481E-006 + Energy change = 2.666094943037933E-006 Energy precision = 4.999999873689376E-006 ---------------------- @@ -2732,7 +2734,7 @@ step magnitude : 0.133E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.58789969 -2.7D-06 0.00002 0.00001 0.00044 0.00090 53.3 +@ 2 -92.58789969 -2.7D-06 0.00002 0.00001 0.00044 0.00090 16.7 ok ok ok ok @@ -2745,10 +2747,7 @@ step magnitude : 0.133E-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.46675525 0.05335976 0.00000000 - 2 N 7.0000 0.65282817 -0.30446178 Convergence reached over gradient and energy - Energy change = 2.665926160716481E-006 - Energy precision = 4.999999873689376E-006 - 0.00000000 + 2 N 7.0000 0.65282817 -0.30446178 0.00000000 3 H 1.0000 -0.54426016 1.13668058 0.00000000 Atomic Mass @@ -2759,14 +2758,15 @@ step magnitude : 0.133E-02 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.8098500591 + Effective nuclear repulsion energy (a.u.) 23.8098500595 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.3149248247 -1.2744186137 0.0000000000 + 2.3149248215 -1.2744186068 0.0000000000 + Convergence reached over gradient and energy Z-matrix (autoz) @@ -2780,11 +2780,9 @@ step magnitude : 0.133E-02 2 Stretch 1 3 1.08609 3 Bend 2 1 3 111.81619 - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 7 -92.58789969 0.09999 0.79908 - + Energy change = 2.666094943037933E-006 + Energy precision = 4.999999873689376E-006 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- @@ -2803,19 +2801,19 @@ step magnitude : 0.133E-02 Caching 1-el integrals - Time after variat. SCF: 50.2 - Time prior to 1st pass: 50.2 + Time after variat. SCF: 13.8 + Time prior to 1st pass: 13.8 - Total DFT energy = -92.593466906267 - One electron energy = -172.394908075392 - Coulomb energy = 67.725586419592 - Exchange-Corr. energy = -11.705535105169 - Nuclear repulsion energy = 23.781389854702 + Total DFT energy = -92.593466906571 + One electron energy = -172.394908016378 + Coulomb energy = 67.725586389266 + Exchange-Corr. energy = -11.705535103540 + Nuclear repulsion energy = 23.781389824081 - Numeric. integr. density = 13.999999868805 + Numeric. integr. density = 13.999999868791 - Total iterative time = 1.4s + Total iterative time = 0.3s @@ -2856,7 +2854,7 @@ step magnitude : 0.133E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.59346691 0.0D+00 0.00299 0.00149 0.00000 0.00000 55.5 +@ 0 -92.59346691 0.0D+00 0.00299 0.00149 0.00000 0.00000 17.3 ok ok lambda for step: 1.10 @@ -2870,19 +2868,19 @@ step magnitude : 0.862E-03 Caching 1-el integrals - Time after variat. SCF: 52.3 - Time prior to 1st pass: 52.3 + Time after variat. SCF: 14.4 + Time prior to 1st pass: 14.4 - Total DFT energy = -92.593467623085 - One electron energy = -172.397293403290 - Coulomb energy = 67.726584404962 - Exchange-Corr. energy = -11.705684485094 - Nuclear repulsion energy = 23.782925860338 + Total DFT energy = -92.593467623522 + One electron energy = -172.397293352536 + Coulomb energy = 67.726584378825 + Exchange-Corr. energy = -11.705684483740 + Nuclear repulsion energy = 23.782925833929 - Numeric. integr. density = 13.999999867518 + Numeric. integr. density = 13.999999868079 - Total iterative time = 0.8s + Total iterative time = 0.2s @@ -2902,7 +2900,7 @@ step magnitude : 0.862E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.59346762 -7.2D-07 0.00297 0.00148 0.00029 0.00063 57.1 +@ 1 -92.59346762 -7.2D-07 0.00297 0.00148 0.00029 0.00063 17.8 ok ok lambda for step: 1.10 @@ -2916,19 +2914,19 @@ step magnitude : 0.161E-03 Caching 1-el integrals - Time after variat. SCF: 53.8 - Time prior to 1st pass: 53.8 + Time after variat. SCF: 14.8 + Time prior to 1st pass: 14.8 - Total DFT energy = -92.593468263008 - One electron energy = -172.401644167407 - Coulomb energy = 67.729189065324 - Exchange-Corr. energy = -11.705874412690 - Nuclear repulsion energy = 23.784861251765 + Total DFT energy = -92.593468263320 + One electron energy = -172.401644159955 + Coulomb energy = 67.729189064144 + Exchange-Corr. energy = -11.705874413125 + Nuclear repulsion energy = 23.784861245616 - Numeric. integr. density = 13.999999867814 + Numeric. integr. density = 13.999999867801 - Total iterative time = 0.4s + Total iterative time = 0.1s @@ -2948,7 +2946,7 @@ step magnitude : 0.161E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.59346826 -6.4D-07 0.00263 0.00131 0.00005 0.00011 58.4 +@ 2 -92.59346826 -6.4D-07 0.00263 0.00131 0.00005 0.00011 18.2 ok ok lambda for step: 1.10 @@ -2962,19 +2960,19 @@ step magnitude : 0.120E-02 Caching 1-el integrals - Time after variat. SCF: 55.0 - Time prior to 1st pass: 55.0 + Time after variat. SCF: 15.1 + Time prior to 1st pass: 15.1 - Total DFT energy = -92.593470546672 - One electron energy = -172.429877476862 - Coulomb energy = 67.743633672126 - Exchange-Corr. energy = -11.706707430952 - Nuclear repulsion energy = 23.799480689017 + Total DFT energy = -92.593470546983 + One electron energy = -172.429877511959 + Coulomb energy = 67.743633690725 + Exchange-Corr. energy = -11.706707432246 + Nuclear repulsion energy = 23.799480706498 - Numeric. integr. density = 13.999999868976 + Numeric. integr. density = 13.999999868974 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -2991,10 +2989,16 @@ step magnitude : 0.120E-02 -------- Step 3 -------- + Convergence reached over gradient and energy + Energy change = 2.283663278035419E-006 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 2.283663278035419E-006 + Energy precision = 4.999999873689376E-006 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.59347055 -2.3D-06 0.00006 0.00004 0.00040 0.00082 60.2 +@ 3 -92.59347055 -2.3D-06 0.00006 0.00004 0.00040 0.00082 18.9 ok ok ok ok Convergence reached over gradient and energy @@ -3008,7 +3012,7 @@ step magnitude : 0.120E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.59347055 -2.3D-06 0.00006 0.00004 0.00040 0.00082 60.2 +@ 3 -92.59347055 -2.3D-06 0.00006 0.00004 0.00040 0.00082 18.9 ok ok ok ok @@ -3021,7 +3025,7 @@ step magnitude : 0.120E-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.44267463 0.07269093 0.00000000 - 2 N 7.0000 0.65805361 -0.33378551 0.00000000 + 2 N 7.0000 0.65805361 -0.33378550 0.00000000 3 H 1.0000 -0.57356621 1.14667314 0.00000000 Atomic Mass @@ -3032,14 +3036,15 @@ step magnitude : 0.120E-02 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.7994806890 + Effective nuclear repulsion energy (a.u.) 23.7994807065 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.6017015248 -1.4242483528 0.0000000000 + 2.6017015204 -1.4242483427 0.0000000000 + Convergence reached over gradient and energy Z-matrix (autoz) @@ -3049,18 +3054,12 @@ step magnitude : 0.120E-02 Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - Convergence reached over gradient and energy - Energy change = 2.283663278035419E-006 - Energy precision = 4.999999873689376E-006 1 Stretch 1 2 1.17338 2 Stretch 1 3 1.08193 3 Bend 2 1 3 117.21681 - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 8 -92.59347055 0.09999 0.89907 - + Energy change = 2.283663278035419E-006 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- @@ -3079,19 +3078,19 @@ step magnitude : 0.120E-02 Caching 1-el integrals - Time after variat. SCF: 56.6 - Time prior to 1st pass: 56.6 + Time after variat. SCF: 15.7 + Time prior to 1st pass: 15.7 - Total DFT energy = -92.598878946986 - One electron energy = -172.375141248113 - Coulomb energy = 67.720809883387 - Exchange-Corr. energy = -11.707625409120 - Nuclear repulsion energy = 23.763077826860 + Total DFT energy = -92.598878947280 + One electron energy = -172.375141150643 + Coulomb energy = 67.720809833004 + Exchange-Corr. energy = -11.707625406458 + Nuclear repulsion energy = 23.763077776816 - Numeric. integr. density = 14.000000129894 + Numeric. integr. density = 14.000000130119 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -3132,7 +3131,7 @@ step magnitude : 0.120E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.59887895 0.0D+00 0.00371 0.00184 0.00000 0.00000 62.2 +@ 0 -92.59887895 0.0D+00 0.00371 0.00184 0.00000 0.00000 19.4 ok ok lambda for step: 36.0 @@ -3146,19 +3145,19 @@ step magnitude : 0.696E-01 Caching 1-el integrals - Time after variat. SCF: 58.5 - Time prior to 1st pass: 58.5 + Time after variat. SCF: 16.2 + Time prior to 1st pass: 16.2 - Total DFT energy = -92.593337184411 - One electron energy = -173.631748872098 - Coulomb energy = 68.372093579169 - Exchange-Corr. energy = -11.745325221131 - Nuclear repulsion energy = 24.411643329649 + Total DFT energy = -92.593337186094 + One electron energy = -173.631748809186 + Coulomb energy = 68.372093548241 + Exchange-Corr. energy = -11.745325219645 + Nuclear repulsion energy = 24.411643294497 - Numeric. integr. density = 14.000000077238 + Numeric. integr. density = 14.000000077355 - Total iterative time = 1.3s + Total iterative time = 0.3s @@ -3178,7 +3177,7 @@ step magnitude : 0.696E-01 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.59333718 5.5D-03 0.04216 0.02242 0.02320 0.04062 64.4 +@ 1 -92.59333719 5.5D-03 0.04216 0.02242 0.02320 0.04062 20.0 lambda for step: 1.06 @@ -3192,19 +3191,19 @@ step magnitude : 0.684E-01 Caching 1-el integrals - Time after variat. SCF: 60.6 - Time prior to 1st pass: 60.6 + Time after variat. SCF: 16.7 + Time prior to 1st pass: 16.7 - Total DFT energy = -92.598884270777 - One electron energy = -172.415802789977 - Coulomb energy = 67.742016687962 - Exchange-Corr. energy = -11.709060477878 - Nuclear repulsion energy = 23.783962309117 + Total DFT energy = -92.598884271110 + One electron energy = -172.415802772819 + Coulomb energy = 67.742016679173 + Exchange-Corr. energy = -11.709060477525 + Nuclear repulsion energy = 23.783962300061 - Numeric. integr. density = 14.000000126779 + Numeric. integr. density = 14.000000128075 - Total iterative time = 1.4s + Total iterative time = 0.3s @@ -3224,7 +3223,7 @@ step magnitude : 0.684E-01 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.59888427 -5.5D-03 0.00057 0.00032 0.02279 0.04037 66.5 +@ 2 -92.59888427 -5.5D-03 0.00057 0.00032 0.02279 0.04037 20.7 lambda for step: 1.06 @@ -3238,19 +3237,19 @@ step magnitude : 0.644E-03 Caching 1-el integrals - Time after variat. SCF: 62.6 - Time prior to 1st pass: 62.6 + Time after variat. SCF: 17.3 + Time prior to 1st pass: 17.3 - Total DFT energy = -92.598884526631 - One electron energy = -172.418059018032 - Coulomb energy = 67.743180143700 - Exchange-Corr. energy = -11.709086298387 - Nuclear repulsion energy = 23.785080646088 + Total DFT energy = -92.598884526940 + One electron energy = -172.418059007373 + Coulomb energy = 67.743180138207 + Exchange-Corr. energy = -11.709086298235 + Nuclear repulsion energy = 23.785080640460 - Numeric. integr. density = 14.000000129105 + Numeric. integr. density = 14.000000129122 - Total iterative time = 0.8s + Total iterative time = 0.2s @@ -3270,11 +3269,16 @@ step magnitude : 0.644E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.59888453 -2.6D-07 0.00009 0.00004 0.00021 0.00037 68.1 +@ 3 -92.59888453 -2.6D-07 0.00009 0.00004 0.00021 0.00037 21.1 ok ok ok ok Convergence reached over gradient and energy - Energy change = 2.558538767516438E-007 + Energy change = 2.558302867328166E-007 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 2.558302867328166E-007 + Convergence reached over gradient and energy + Energy change = 2.558302867328166E-007 Energy precision = 4.999999873689376E-006 ---------------------- @@ -3284,7 +3288,7 @@ step magnitude : 0.644E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.59888453 -2.6D-07 0.00009 0.00004 0.00021 0.00037 68.1 +@ 3 -92.59888453 -2.6D-07 0.00009 0.00004 0.00021 0.00037 21.1 ok ok ok ok @@ -3298,7 +3302,7 @@ step magnitude : 0.644E-03 ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.41760157 0.09253842 0.00000000 2 N 7.0000 0.66210073 -0.36261900 0.00000000 - 3 H 1.0000 -0.60268639 1.15565914 0.00000000 + 3 H 1.0000 -0.60268640 1.15565914 0.00000000 Atomic Mass ----------- @@ -3308,14 +3312,15 @@ step magnitude : 0.644E-03 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.7850806461 + Effective nuclear repulsion energy (a.u.) 23.7850806405 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 2.8844953048 -1.5636411889 0.0000000000 + 2.8844953020 -1.5636411793 0.0000000000 + Convergence reached over gradient and energy Z-matrix (autoz) @@ -3325,18 +3330,13 @@ step magnitude : 0.644E-03 Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - Convergence reached over gradient and energy - Energy change = 2.558538767516438E-007 - Energy precision = 4.999999873689376E-006 1 Stretch 1 2 1.17172 2 Stretch 1 3 1.07911 3 Bend 2 1 3 122.73423 - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 9 -92.59888453 0.09998 0.99906 - + Energy change = 2.558302867328166E-007 + Energy precision = 4.999999873689376E-006 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- @@ -3355,19 +3355,19 @@ step magnitude : 0.644E-03 Caching 1-el integrals - Time after variat. SCF: 64.1 - Time prior to 1st pass: 64.1 + Time after variat. SCF: 17.7 + Time prior to 1st pass: 17.7 - Total DFT energy = -92.604039998185 - One electron energy = -172.362142100259 - Coulomb energy = 67.718902360352 - Exchange-Corr. energy = -11.709613389157 - Nuclear repulsion energy = 23.748813130880 + Total DFT energy = -92.604039998480 + One electron energy = -172.362142141130 + Coulomb energy = 67.718902381903 + Exchange-Corr. energy = -11.709613390479 + Nuclear repulsion energy = 23.748813151225 - Numeric. integr. density = 14.000000084130 + Numeric. integr. density = 14.000000084135 - Total iterative time = 1.4s + Total iterative time = 0.3s @@ -3408,7 +3408,7 @@ step magnitude : 0.644E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.60404000 0.0D+00 0.00338 0.00171 0.00000 0.00000 70.4 +@ 0 -92.60404000 0.0D+00 0.00338 0.00171 0.00000 0.00000 21.7 ok ok lambda for step: 0.998 @@ -3422,19 +3422,19 @@ step magnitude : 0.115E-02 Caching 1-el integrals - Time after variat. SCF: 66.2 - Time prior to 1st pass: 66.2 + Time after variat. SCF: 18.3 + Time prior to 1st pass: 18.3 - Total DFT energy = -92.604042079932 - One electron energy = -172.368471641109 - Coulomb energy = 67.722051232873 - Exchange-Corr. energy = -11.709933201792 - Nuclear repulsion energy = 23.752311530096 + Total DFT energy = -92.604042080224 + One electron energy = -172.368471641898 + Coulomb energy = 67.722051233465 + Exchange-Corr. energy = -11.709933202080 + Nuclear repulsion energy = 23.752311530288 - Numeric. integr. density = 14.000000082822 + Numeric. integr. density = 14.000000082835 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -3454,7 +3454,7 @@ step magnitude : 0.115E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.60404208 -2.1D-06 0.00305 0.00154 0.00038 0.00083 72.2 +@ 1 -92.60404208 -2.1D-06 0.00305 0.00154 0.00038 0.00083 22.2 ok ok lambda for step: 0.998 @@ -3468,19 +3468,19 @@ step magnitude : 0.111E-02 Caching 1-el integrals - Time after variat. SCF: 67.9 - Time prior to 1st pass: 67.9 + Time after variat. SCF: 18.7 + Time prior to 1st pass: 18.7 - Total DFT energy = -92.604045113949 - One electron energy = -172.393002026359 - Coulomb energy = 67.734770459304 - Exchange-Corr. energy = -11.710724026898 - Nuclear repulsion energy = 23.764910480004 + Total DFT energy = -92.604045114228 + One electron energy = -172.393001819241 + Coulomb energy = 67.734770351600 + Exchange-Corr. energy = -11.710724020668 + Nuclear repulsion energy = 23.764910374082 - Numeric. integr. density = 14.000000081560 + Numeric. integr. density = 14.000000081573 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -3500,7 +3500,7 @@ step magnitude : 0.111E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.60404511 -3.0D-06 0.00093 0.00049 0.00037 0.00072 74.0 +@ 2 -92.60404511 -3.0D-06 0.00093 0.00049 0.00037 0.00072 22.8 ok ok lambda for step: 1.00 @@ -3514,19 +3514,19 @@ step magnitude : 0.428E-03 Caching 1-el integrals - Time after variat. SCF: 69.6 - Time prior to 1st pass: 69.6 + Time after variat. SCF: 19.2 + Time prior to 1st pass: 19.2 - Total DFT energy = -92.604045424850 - One electron energy = -172.402876196573 - Coulomb energy = 67.739818186573 - Exchange-Corr. energy = -11.711004098961 - Nuclear repulsion energy = 23.770016684111 + Total DFT energy = -92.604045425132 + One electron energy = -172.402876199158 + Coulomb energy = 67.739818186562 + Exchange-Corr. energy = -11.711004098947 + Nuclear repulsion energy = 23.770016686412 - Numeric. integr. density = 14.000000081236 + Numeric. integr. density = 14.000000081227 - Total iterative time = 0.8s + Total iterative time = 0.2s @@ -3543,14 +3543,20 @@ step magnitude : 0.428E-03 -------- Step 3 -------- + Convergence reached over gradient and energy + Energy change = 3.109040846993594E-007 + Energy precision = 4.999999873689376E-006 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.60404542 -3.1D-07 0.00000 0.00000 0.00014 0.00028 75.6 + Convergence reached over gradient and energy + Energy change = 3.109040846993594E-007 + Energy precision = 4.999999873689376E-006 +@ 3 -92.60404543 -3.1D-07 0.00000 0.00000 0.00014 0.00028 23.2 ok ok ok ok Convergence reached over gradient and energy - Energy change = 3.109016830649125E-007 + Energy change = 3.109040846993594E-007 Energy precision = 4.999999873689376E-006 ---------------------- @@ -3560,7 +3566,7 @@ step magnitude : 0.428E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.60404542 -3.1D-07 0.00000 0.00000 0.00014 0.00028 75.6 +@ 3 -92.60404543 -3.1D-07 0.00000 0.00000 0.00014 0.00028 23.2 ok ok ok ok @@ -3584,14 +3590,15 @@ step magnitude : 0.428E-03 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.7700166841 + Effective nuclear repulsion energy (a.u.) 23.7700166864 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 3.1620571325 -1.6897400768 0.0000000000 + 3.1620571295 -1.6897400662 0.0000000000 + Convergence reached over gradient and energy Z-matrix (autoz) @@ -3600,23 +3607,17 @@ step magnitude : 0.428E-03 Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value - Convergence reached over gradient and energy - Energy change = 3.109016830649125E-007 - Energy precision = 4.999999873689376E-006 ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.17020 2 Stretch 1 3 1.07743 3 Bend 2 1 3 128.37997 + Energy change = 3.109040846993594E-007 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- -& 10 -92.60404542 0.09998 1.09904 - - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 10 -92.60404542 0.09998 1.09904 +& 10 -92.60404543 0.09998 1.09904 ----------- @@ -3631,19 +3632,19 @@ step magnitude : 0.428E-03 Caching 1-el integrals - Time after variat. SCF: 71.1 - Time prior to 1st pass: 71.1 + Time after variat. SCF: 19.6 + Time prior to 1st pass: 19.6 - Total DFT energy = -92.608859583843 - One electron energy = -172.335959333244 - Coulomb energy = 67.708887827202 - Exchange-Corr. energy = -11.710795245161 - Nuclear repulsion energy = 23.729007167361 + Total DFT energy = -92.608859584099 + One electron energy = -172.335959314824 + Coulomb energy = 67.708887817754 + Exchange-Corr. energy = -11.710795244730 + Nuclear repulsion energy = 23.729007157701 - Numeric. integr. density = 13.999999933100 + Numeric. integr. density = 13.999999933114 - Total iterative time = 1.4s + Total iterative time = 0.3s @@ -3684,7 +3685,7 @@ step magnitude : 0.428E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.60885958 0.0D+00 0.00360 0.00183 0.00000 0.00000 77.8 +@ 0 -92.60885958 0.0D+00 0.00360 0.00183 0.00000 0.00000 24.0 ok ok lambda for step: 0.921 @@ -3698,19 +3699,19 @@ step magnitude : 0.135E-02 Caching 1-el integrals - Time after variat. SCF: 73.1 - Time prior to 1st pass: 73.1 + Time after variat. SCF: 20.1 + Time prior to 1st pass: 20.1 - Total DFT energy = -92.608863132115 - One electron energy = -172.347529119193 - Coulomb energy = 67.714753510374 - Exchange-Corr. energy = -11.711288790725 - Nuclear repulsion energy = 23.735201267429 + Total DFT energy = -92.608863132399 + One electron energy = -172.347529078349 + Coulomb energy = 67.714753489184 + Exchange-Corr. energy = -11.711288789561 + Nuclear repulsion energy = 23.735201246327 - Numeric. integr. density = 13.999999931305 + Numeric. integr. density = 13.999999932618 - Total iterative time = 1.0s + Total iterative time = 0.3s @@ -3730,7 +3731,7 @@ step magnitude : 0.135E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.60886313 -3.5D-06 0.00282 0.00144 0.00045 0.00096 79.6 +@ 1 -92.60886313 -3.5D-06 0.00282 0.00144 0.00045 0.00096 24.6 ok ok lambda for step: 0.923 @@ -3744,19 +3745,19 @@ step magnitude : 0.178E-02 Caching 1-el integrals - Time after variat. SCF: 74.8 - Time prior to 1st pass: 74.8 + Time after variat. SCF: 20.6 + Time prior to 1st pass: 20.6 - Total DFT energy = -92.608865984213 - One electron energy = -172.388633091243 - Coulomb energy = 67.736136356333 - Exchange-Corr. energy = -11.712579005050 - Nuclear repulsion energy = 23.756209755747 + Total DFT energy = -92.608865984472 + One electron energy = -172.388633058861 + Coulomb energy = 67.736136339527 + Exchange-Corr. energy = -11.712579004280 + Nuclear repulsion energy = 23.756209739141 - Numeric. integr. density = 13.999999932662 + Numeric. integr. density = 13.999999932655 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -3776,7 +3777,7 @@ step magnitude : 0.178E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.60886598 -2.9D-06 0.00074 0.00041 0.00059 0.00118 81.4 +@ 2 -92.60886598 -2.9D-06 0.00074 0.00041 0.00059 0.00118 25.1 ok ok lambda for step: 0.925 @@ -3790,19 +3791,19 @@ step magnitude : 0.357E-03 Caching 1-el integrals - Time after variat. SCF: 76.5 - Time prior to 1st pass: 76.5 + Time after variat. SCF: 21.1 + Time prior to 1st pass: 21.1 - Total DFT energy = -92.608866165184 - One electron energy = -172.381202253296 - Coulomb energy = 67.732415692441 - Exchange-Corr. energy = -11.712397795237 - Nuclear repulsion energy = 23.752318190908 + Total DFT energy = -92.608866165430 + One electron energy = -172.381202249203 + Coulomb energy = 67.732415689672 + Exchange-Corr. energy = -11.712397795072 + Nuclear repulsion energy = 23.752318189172 - Numeric. integr. density = 13.999999932597 + Numeric. integr. density = 13.999999932570 - Total iterative time = 0.6s + Total iterative time = 0.1s @@ -3822,11 +3823,17 @@ step magnitude : 0.357E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.60886617 -1.8D-07 0.00001 0.00000 0.00012 0.00021 82.8 + Convergence reached over gradient and energy + Energy change = 1.809583523026959E-007 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 1.809583523026959E-007 + Energy precision = 4.999999873689376E-006 +@ 3 -92.60886617 -1.8D-07 0.00001 0.00000 0.00012 0.00021 25.5 ok ok ok ok Convergence reached over gradient and energy - Energy change = 1.809706589028792E-007 + Energy change = 1.809583523026959E-007 Energy precision = 4.999999873689376E-006 ---------------------- @@ -3836,7 +3843,7 @@ step magnitude : 0.357E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.60886617 -1.8D-07 0.00001 0.00000 0.00012 0.00021 82.8 +@ 3 -92.60886617 -1.8D-07 0.00001 0.00000 0.00012 0.00021 25.5 ok ok ok ok @@ -3844,15 +3851,7 @@ step magnitude : 0.357E-03 Geometry "geometry" -> "geometry" --------------------------------- - Output coo Convergence reached over gradient and energy - Energy change = 1.809706589028792E-007 - Energy precision = 4.999999873689376E-006 - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 11 -92.60886617 0.09998 1.19902 - -rdinates in angstroms (scale by 1.889725989 to convert to a.u.) + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- @@ -3868,14 +3867,15 @@ rdinates in angstroms (scale by 1.889725989 to convert to a.u.) H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.7523181909 + Effective nuclear repulsion energy (a.u.) 23.7523181892 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 3.4333263115 -1.8007942338 0.0000000000 + 3.4333263088 -1.8007942224 0.0000000000 + Convergence reached over gradient and energy Z-matrix (autoz) @@ -3889,6 +3889,8 @@ rdinates in angstroms (scale by 1.889725989 to convert to a.u.) 2 Stretch 1 3 1.07683 3 Bend 2 1 3 134.15342 + Energy change = 1.809583523026959E-007 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- @@ -3907,19 +3909,19 @@ rdinates in angstroms (scale by 1.889725989 to convert to a.u.) Caching 1-el integrals - Time after variat. SCF: 77.8 - Time prior to 1st pass: 77.8 + Time after variat. SCF: 21.5 + Time prior to 1st pass: 21.5 - Total DFT energy = -92.613259941496 - One electron energy = -172.305065919430 - Coulomb energy = 67.695324223646 - Exchange-Corr. energy = -11.711417830766 - Nuclear repulsion energy = 23.707899585055 + Total DFT energy = -92.613259941731 + One electron energy = -172.305065926996 + Coulomb energy = 67.695324227670 + Exchange-Corr. energy = -11.711417831039 + Nuclear repulsion energy = 23.707899588634 - Numeric. integr. density = 14.000000014924 + Numeric. integr. density = 14.000000015109 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -3960,7 +3962,7 @@ rdinates in angstroms (scale by 1.889725989 to convert to a.u.) @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.61325994 0.0D+00 0.00364 0.00187 0.00000 0.00000 84.8 +@ 0 -92.61325994 0.0D+00 0.00364 0.00187 0.00000 0.00000 26.1 ok ok lambda for step: 0.829 @@ -3974,19 +3976,19 @@ step magnitude : 0.157E-02 Caching 1-el integrals - Time after variat. SCF: 79.7 - Time prior to 1st pass: 79.7 + Time after variat. SCF: 22.0 + Time prior to 1st pass: 22.0 - Total DFT energy = -92.613264597817 - One electron energy = -172.320474400258 - Coulomb energy = 67.703407218945 - Exchange-Corr. energy = -11.712078392162 - Nuclear repulsion energy = 23.715880975658 + Total DFT energy = -92.613264598045 + One electron energy = -172.320474375797 + Coulomb energy = 67.703407206324 + Exchange-Corr. energy = -11.712078391540 + Nuclear repulsion energy = 23.715880962968 - Numeric. integr. density = 14.000000012335 + Numeric. integr. density = 14.000000012319 - Total iterative time = 1.0s + Total iterative time = 0.3s @@ -4006,7 +4008,7 @@ step magnitude : 0.157E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.61326460 -4.7D-06 0.00262 0.00135 0.00052 0.00110 86.6 +@ 1 -92.61326460 -4.7D-06 0.00262 0.00135 0.00052 0.00110 26.7 ok ok lambda for step: 0.832 @@ -4020,19 +4022,19 @@ step magnitude : 0.196E-02 Caching 1-el integrals - Time after variat. SCF: 81.4 - Time prior to 1st pass: 81.4 + Time after variat. SCF: 22.5 + Time prior to 1st pass: 22.5 - Total DFT energy = -92.613266846745 - One electron energy = -172.365770342608 - Coulomb energy = 67.726996810193 - Exchange-Corr. energy = -11.713491391518 - Nuclear repulsion energy = 23.738998077188 + Total DFT energy = -92.613266847019 + One electron energy = -172.365770337597 + Coulomb energy = 67.726996807356 + Exchange-Corr. energy = -11.713491391641 + Nuclear repulsion energy = 23.738998074863 - Numeric. integr. density = 14.000000012001 + Numeric. integr. density = 14.000000013334 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -4052,7 +4054,7 @@ step magnitude : 0.196E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.61326685 -2.2D-06 0.00120 0.00070 0.00065 0.00128 88.4 +@ 2 -92.61326685 -2.2D-06 0.00120 0.00070 0.00065 0.00128 27.2 ok ok lambda for step: 0.834 @@ -4066,19 +4068,19 @@ step magnitude : 0.627E-03 Caching 1-el integrals - Time after variat. SCF: 83.1 - Time prior to 1st pass: 83.1 + Time after variat. SCF: 22.9 + Time prior to 1st pass: 22.9 - Total DFT energy = -92.613267483675 - One electron energy = -172.353122602030 - Coulomb energy = 67.720313284334 - Exchange-Corr. energy = -11.713137094054 - Nuclear repulsion energy = 23.732678928075 + Total DFT energy = -92.613267483907 + One electron energy = -172.353122600118 + Coulomb energy = 67.720313283587 + Exchange-Corr. energy = -11.713137094041 + Nuclear repulsion energy = 23.732678926665 - Numeric. integr. density = 14.000000012002 + Numeric. integr. density = 14.000000011982 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -4095,14 +4097,20 @@ step magnitude : 0.627E-03 -------- Step 3 -------- + Convergence reached over gradient and energy + Energy change = 6.368882736751402E-007 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 6.368882736751402E-007 + Energy precision = 4.999999873689376E-006 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.61326748 -6.4D-07 0.00003 0.00002 0.00021 0.00035 90.2 +@ 3 -92.61326748 -6.4D-07 0.00003 0.00002 0.00021 0.00035 27.8 ok ok ok ok Convergence reached over gradient and energy - Energy change = 6.369293146235577E-007 + Energy change = 6.368882736751402E-007 Energy precision = 4.999999873689376E-006 ---------------------- @@ -4112,7 +4120,7 @@ step magnitude : 0.627E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.61326748 -6.4D-07 0.00003 0.00002 0.00021 0.00035 90.2 +@ 3 -92.61326748 -6.4D-07 0.00003 0.00002 0.00021 0.00035 27.8 ok ok ok ok @@ -4125,11 +4133,8 @@ step magnitude : 0.627E-03 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.33580110 0.15625453 0.00000000 - 2 N 7.0000 0.66556697 -0.44486290 0.00000000 - 3 H 1.0000 -0.68795310 1.17418692 0.000 Convergence reached over gradient and energy - Energy change = 6.369293146235577E-007 - Energy precision = 4.999999873689376E-006 -00000 + 2 N 7.0000 0.66556697 -0.44486289 0.00000000 + 3 H 1.0000 -0.68795310 1.17418692 0.00000000 Atomic Mass ----------- @@ -4139,14 +4144,15 @@ step magnitude : 0.627E-03 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.7326789281 + Effective nuclear repulsion energy (a.u.) 23.7326789267 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 3.6966991192 -1.8941217618 0.0000000000 + 3.6966991168 -1.8941217503 0.0000000000 + Convergence reached over gradient and energy Z-matrix (autoz) @@ -4160,11 +4166,8 @@ step magnitude : 0.627E-03 2 Stretch 1 3 1.07712 3 Bend 2 1 3 140.05921 - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 12 -92.61326748 0.09997 1.29899 - + Energy change = 6.368882736751402E-007 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- @@ -4183,19 +4186,19 @@ step magnitude : 0.627E-03 Caching 1-el integrals - Time after variat. SCF: 84.8 - Time prior to 1st pass: 84.8 + Time after variat. SCF: 23.4 + Time prior to 1st pass: 23.4 - Total DFT energy = -92.617168241238 - One electron energy = -172.270568763186 - Coulomb energy = 67.679398727363 - Exchange-Corr. energy = -11.711593118922 - Nuclear repulsion energy = 23.685594913508 + Total DFT energy = -92.617168241435 + One electron energy = -172.270568748963 + Coulomb energy = 67.679398720028 + Exchange-Corr. energy = -11.711593118597 + Nuclear repulsion energy = 23.685594906096 - Numeric. integr. density = 14.000000030852 + Numeric. integr. density = 14.000000030699 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -4236,7 +4239,7 @@ step magnitude : 0.627E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.61716824 0.0D+00 0.00356 0.00186 0.00000 0.00000 92.2 +@ 0 -92.61716824 0.0D+00 0.00356 0.00186 0.00000 0.00000 28.4 ok ok lambda for step: 0.724 @@ -4250,19 +4253,19 @@ step magnitude : 0.181E-02 Caching 1-el integrals - Time after variat. SCF: 86.7 - Time prior to 1st pass: 86.7 + Time after variat. SCF: 23.9 + Time prior to 1st pass: 23.9 - Total DFT energy = -92.617173790756 - One electron energy = -172.288383133659 - Coulomb energy = 67.688697730910 - Exchange-Corr. energy = -11.712344096168 - Nuclear repulsion energy = 23.694855708161 + Total DFT energy = -92.617173790952 + One electron energy = -172.288383103735 + Coulomb energy = 67.688697715465 + Exchange-Corr. energy = -11.712344095253 + Nuclear repulsion energy = 23.694855692572 - Numeric. integr. density = 14.000000027765 + Numeric. integr. density = 14.000000027752 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -4282,7 +4285,7 @@ step magnitude : 0.181E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.61717379 -5.5D-06 0.00243 0.00127 0.00060 0.00126 94.0 +@ 1 -92.61717379 -5.5D-06 0.00243 0.00127 0.00060 0.00126 28.9 ok ok lambda for step: 0.727 @@ -4296,19 +4299,19 @@ step magnitude : 0.206E-02 Caching 1-el integrals - Time after variat. SCF: 88.4 - Time prior to 1st pass: 88.4 + Time after variat. SCF: 24.4 + Time prior to 1st pass: 24.4 - Total DFT energy = -92.617175619824 - One electron energy = -172.335690336368 - Coulomb energy = 67.713345642975 - Exchange-Corr. energy = -11.713820795522 - Nuclear repulsion energy = 23.718989869091 + Total DFT energy = -92.617175620273 + One electron energy = -172.335690340721 + Coulomb energy = 67.713345645213 + Exchange-Corr. energy = -11.713820795927 + Nuclear repulsion energy = 23.718989871161 - Numeric. integr. density = 14.000000028539 + Numeric. integr. density = 14.000000029308 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -4328,7 +4331,7 @@ step magnitude : 0.206E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.61717562 -1.8D-06 0.00139 0.00083 0.00069 0.00133 95.9 +@ 2 -92.61717562 -1.8D-06 0.00139 0.00083 0.00069 0.00133 29.5 ok ok lambda for step: 0.728 @@ -4342,19 +4345,19 @@ step magnitude : 0.773E-03 Caching 1-el integrals - Time after variat. SCF: 90.0 - Time prior to 1st pass: 90.0 + Time after variat. SCF: 24.8 + Time prior to 1st pass: 24.8 - Total DFT energy = -92.617176539504 - One electron energy = -172.320652750457 - Coulomb energy = 67.705389423419 - Exchange-Corr. energy = -11.713405340020 - Nuclear repulsion energy = 23.711492127555 + Total DFT energy = -92.617176539832 + One electron energy = -172.320652737227 + Coulomb energy = 67.705389416569 + Exchange-Corr. energy = -11.713405339744 + Nuclear repulsion energy = 23.711492120570 - Numeric. integr. density = 14.000000027083 + Numeric. integr. density = 14.000000027470 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -4374,11 +4377,16 @@ step magnitude : 0.773E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.61717654 -9.2D-07 0.00006 0.00003 0.00026 0.00046 97.7 +@ 3 -92.61717654 -9.2D-07 0.00006 0.00003 0.00026 0.00046 30.0 ok ok ok ok Convergence reached over gradient and energy - Energy change = 9.196791665999626E-007 + Energy change = 9.195594259381323E-007 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 9.195594259381323E-007 + Convergence reached over gradient and energy + Energy change = 9.195594259381323E-007 Energy precision = 4.999999873689376E-006 ---------------------- @@ -4388,7 +4396,7 @@ step magnitude : 0.773E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.61717654 -9.2D-07 0.00006 0.00003 0.00026 0.00046 97.7 +@ 3 -92.61717654 -9.2D-07 0.00006 0.00003 0.00026 0.00046 30.0 ok ok ok ok @@ -4401,10 +4409,7 @@ step magnitude : 0.773E-03 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.30635597 0.17915361 0.00000000 - 2 N 7.0000 0.66339135 -0.47037231 Convergence reached over gradient and energy - Energy change = 9.196791665999626E-007 - Energy precision = 4.999999873689376E-006 - 0.00000000 + 2 N 7.0000 0.66339135 -0.47037231 0.00000000 3 H 1.0000 -0.71522261 1.17679726 0.00000000 Atomic Mass @@ -4415,14 +4420,15 @@ step magnitude : 0.773E-03 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.7114921276 + Effective nuclear repulsion energy (a.u.) 23.7114921206 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 3.9502472830 -1.9669916254 0.0000000000 + 3.9502472805 -1.9669916127 0.0000000000 + Convergence reached over gradient and energy Z-matrix (autoz) @@ -4436,11 +4442,9 @@ step magnitude : 0.773E-03 2 Stretch 1 3 1.07818 3 Bend 2 1 3 146.09914 - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 13 -92.61717654 0.09997 1.39895 - + Energy change = 9.195594259381323E-007 + Energy precision = 4.999999873689376E-006 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- @@ -4459,19 +4463,19 @@ step magnitude : 0.773E-03 Caching 1-el integrals - Time after variat. SCF: 91.7 - Time prior to 1st pass: 91.7 + Time after variat. SCF: 25.3 + Time prior to 1st pass: 25.3 - Total DFT energy = -92.620517652412 - One electron energy = -172.230730613644 - Coulomb energy = 67.660112778683 - Exchange-Corr. energy = -11.711256742528 - Nuclear repulsion energy = 23.661356925078 + Total DFT energy = -92.620517652568 + One electron energy = -172.230730634945 + Coulomb energy = 67.660112789872 + Exchange-Corr. energy = -11.711256743123 + Nuclear repulsion energy = 23.661356935629 - Numeric. integr. density = 14.000000079317 + Numeric. integr. density = 14.000000079251 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -4512,7 +4516,7 @@ step magnitude : 0.773E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62051765 0.0D+00 0.00356 0.00188 0.00000 0.00000 99.7 +@ 0 -92.62051765 0.0D+00 0.00356 0.00188 0.00000 0.00000 30.5 ok ok lambda for step: 0.605 @@ -4526,19 +4530,19 @@ step magnitude : 0.203E-02 Caching 1-el integrals - Time after variat. SCF: 93.6 - Time prior to 1st pass: 93.6 + Time after variat. SCF: 25.8 + Time prior to 1st pass: 25.8 - Total DFT energy = -92.620524237725 - One electron energy = -172.251675665511 - Coulomb energy = 67.670981386910 - Exchange-Corr. energy = -11.712108294392 - Nuclear repulsion energy = 23.672278335269 + Total DFT energy = -92.620524237873 + One electron energy = -172.251675641727 + Coulomb energy = 67.670981374526 + Exchange-Corr. energy = -11.712108293806 + Nuclear repulsion energy = 23.672278323134 - Numeric. integr. density = 14.000000077449 + Numeric. integr. density = 14.000000077376 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -4558,7 +4562,7 @@ step magnitude : 0.203E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.62052424 -6.6D-06 0.00228 0.00121 0.00068 0.00139 101.5 +@ 1 -92.62052424 -6.6D-06 0.00228 0.00121 0.00068 0.00139 31.1 ok ok lambda for step: 0.610 @@ -4572,19 +4576,19 @@ step magnitude : 0.216E-02 Caching 1-el integrals - Time after variat. SCF: 95.3 - Time prior to 1st pass: 95.3 + Time after variat. SCF: 26.2 + Time prior to 1st pass: 26.2 - Total DFT energy = -92.620525889538 - One electron energy = -172.300631094099 - Coulomb energy = 67.696491982702 - Exchange-Corr. energy = -11.713642738457 - Nuclear repulsion energy = 23.697255960316 + Total DFT energy = -92.620525889709 + One electron energy = -172.300631164398 + Coulomb energy = 67.696492019470 + Exchange-Corr. energy = -11.713642740711 + Nuclear repulsion energy = 23.697255995930 - Numeric. integr. density = 14.000000077309 + Numeric. integr. density = 14.000000077297 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -4604,7 +4608,7 @@ step magnitude : 0.216E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.62052589 -1.7D-06 0.00151 0.00090 0.00072 0.00136 103.3 +@ 2 -92.62052589 -1.7D-06 0.00151 0.00090 0.00072 0.00136 31.6 ok ok lambda for step: 0.611 @@ -4618,19 +4622,19 @@ step magnitude : 0.932E-03 Caching 1-el integrals - Time after variat. SCF: 97.0 - Time prior to 1st pass: 97.0 + Time after variat. SCF: 26.7 + Time prior to 1st pass: 26.7 - Total DFT energy = -92.620527024217 - One electron energy = -172.284702564690 - Coulomb energy = 67.688032779996 - Exchange-Corr. energy = -11.713221267158 - Nuclear repulsion energy = 23.689364027636 + Total DFT energy = -92.620527024362 + One electron energy = -172.284702560941 + Coulomb energy = 67.688032778341 + Exchange-Corr. energy = -11.713221266889 + Nuclear repulsion energy = 23.689364025127 - Numeric. integr. density = 14.000000076463 + Numeric. integr. density = 14.000000076366 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -4650,11 +4654,16 @@ step magnitude : 0.932E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62052702 -1.1D-06 0.00012 0.00006 0.00031 0.00060 105.1 +@ 3 -92.62052702 -1.1D-06 0.00012 0.00006 0.00031 0.00060 32.1 + Convergence reached over gradient and energy + Energy change = 1.134652848122641E-006 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 1.134652848122641E-006 ok ok ok ok Convergence reached over gradient and energy - Energy change = 1.134679251890702E-006 + Energy change = 1.134652848122641E-006 Energy precision = 4.999999873689376E-006 ---------------------- @@ -4664,7 +4673,7 @@ step magnitude : 0.932E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62052702 -1.1D-06 0.00012 0.00006 0.00031 0.00060 105.1 +@ 3 -92.62052702 -1.1D-06 0.00012 0.00006 0.00031 0.00060 32.1 ok ok ok ok @@ -4678,10 +4687,7 @@ step magnitude : 0.932E-03 ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.27586863 0.20299888 0.00000000 2 N 7.0000 0.65926246 -0.49458594 0.00000000 - 3 H 1.00 Convergence reached over gradient and energy - Energy change = 1.134679251890702E-006 - Energy precision = 4.999999873689376E-006 -00 -0.74158106 1.17716562 0.00000000 + 3 H 1.0000 -0.74158106 1.17716562 0.00000000 Atomic Mass ----------- @@ -4691,14 +4697,15 @@ step magnitude : 0.932E-03 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.6893640276 + Effective nuclear repulsion energy (a.u.) 23.6893640251 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 4.1914960317 -2.0162292949 0.0000000000 + 4.1914960303 -2.0162292847 0.0000000000 + Convergence reached over gradient and energy Z-matrix (autoz) @@ -4712,11 +4719,9 @@ step magnitude : 0.932E-03 2 Stretch 1 3 1.07976 3 Bend 2 1 3 152.27274 - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 14 -92.62052702 0.09996 1.49891 - + Energy change = 1.134652848122641E-006 + Energy precision = 4.999999873689376E-006 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- @@ -4735,19 +4740,19 @@ step magnitude : 0.932E-03 Caching 1-el integrals - Time after variat. SCF: 98.7 - Time prior to 1st pass: 98.7 + Time after variat. SCF: 27.2 + Time prior to 1st pass: 27.2 - Total DFT energy = -92.623248744428 - One electron energy = -172.192216934393 - Coulomb energy = 67.641072346769 - Exchange-Corr. energy = -11.710633548857 - Nuclear repulsion energy = 23.638529392053 + Total DFT energy = -92.623248744536 + One electron energy = -172.192216861040 + Coulomb energy = 67.641072308463 + Exchange-Corr. energy = -11.710633546927 + Nuclear repulsion energy = 23.638529354968 - Numeric. integr. density = 14.000000008913 + Numeric. integr. density = 14.000000008843 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -4788,7 +4793,7 @@ step magnitude : 0.932E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62324874 0.0D+00 0.00330 0.00179 0.00000 0.00000 107.1 +@ 0 -92.62324874 0.0D+00 0.00330 0.00179 0.00000 0.00000 32.6 ok ok lambda for step: 0.476 @@ -4802,19 +4807,19 @@ step magnitude : 0.244E-02 Caching 1-el integrals - Time after variat. SCF: 100.6 - Time prior to 1st pass: 100.6 + Time after variat. SCF: 27.7 + Time prior to 1st pass: 27.7 - Total DFT energy = -92.623256019778 - One electron energy = -172.213441853210 - Coulomb energy = 67.651982216056 - Exchange-Corr. energy = -11.711527030435 - Nuclear repulsion energy = 23.649730647811 + Total DFT energy = -92.623256019914 + One electron energy = -172.213441838881 + Coulomb energy = 67.651982208994 + Exchange-Corr. energy = -11.711527029478 + Nuclear repulsion energy = 23.649730639451 - Numeric. integr. density = 14.000000010395 + Numeric. integr. density = 14.000000010422 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -4834,7 +4839,7 @@ step magnitude : 0.244E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.62325602 -7.3D-06 0.00217 0.00119 0.00081 0.00168 108.9 +@ 1 -92.62325602 -7.3D-06 0.00217 0.00119 0.00081 0.00168 33.1 ok ok lambda for step: 0.480 @@ -4848,19 +4853,19 @@ step magnitude : 0.254E-02 Caching 1-el integrals - Time after variat. SCF: 102.3 - Time prior to 1st pass: 102.3 + Time after variat. SCF: 28.1 + Time prior to 1st pass: 28.1 - Total DFT energy = -92.623256989825 - One electron energy = -172.270489763207 - Coulomb energy = 67.681715234786 - Exchange-Corr. energy = -11.713315564669 - Nuclear repulsion energy = 23.678833103265 + Total DFT energy = -92.623256989972 + One electron energy = -172.270489657464 + Coulomb energy = 67.681715180201 + Exchange-Corr. energy = -11.713315560890 + Nuclear repulsion energy = 23.678833048180 - Numeric. integr. density = 14.000000010723 + Numeric. integr. density = 14.000000010815 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -4880,7 +4885,7 @@ step magnitude : 0.254E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.62325699 -9.7D-07 0.00191 0.00115 0.00085 0.00156 110.7 +@ 2 -92.62325699 -9.7D-07 0.00191 0.00115 0.00085 0.00156 33.7 ok ok lambda for step: 0.481 @@ -4894,19 +4899,19 @@ step magnitude : 0.114E-02 Caching 1-el integrals - Time after variat. SCF: 104.0 - Time prior to 1st pass: 104.0 + Time after variat. SCF: 28.6 + Time prior to 1st pass: 28.6 - Total DFT energy = -92.623258879356 - One electron energy = -172.247720844529 - Coulomb energy = 67.669674492745 - Exchange-Corr. energy = -11.712679826969 - Nuclear repulsion energy = 23.667467299396 + Total DFT energy = -92.623258879470 + One electron energy = -172.247720843688 + Coulomb energy = 67.669674491874 + Exchange-Corr. energy = -11.712679827248 + Nuclear repulsion energy = 23.667467299591 - Numeric. integr. density = 14.000000011289 + Numeric. integr. density = 14.000000011218 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -4926,11 +4931,17 @@ step magnitude : 0.114E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62325888 -1.9D-06 0.00008 0.00004 0.00038 0.00068 112.5 +@ 3 -92.62325888 -1.9D-06 0.00008 0.00004 0.00038 0.00068 34.3 + Convergence reached over gradient and energy + Energy change = 1.889498335572171E-006 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 1.889498335572171E-006 + Energy precision = 4.999999873689376E-006 ok ok ok ok Convergence reached over gradient and energy - Energy change = 1.889531063170580E-006 + Energy change = 1.889498335572171E-006 Energy precision = 4.999999873689376E-006 ---------------------- @@ -4940,7 +4951,7 @@ step magnitude : 0.114E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62325888 -1.9D-06 0.00008 0.00004 0.00038 0.00068 112.5 +@ 3 -92.62325888 -1.9D-06 0.00008 0.00004 0.00038 0.00068 34.3 ok ok ok ok @@ -4952,10 +4963,7 @@ step magnitude : 0.114E-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.24440754 0.22776883 0.000 Convergence reached over gradient and energy - Energy change = 1.889531063170580E-006 - Energy precision = 4.999999873689376E-006 -00000 + 1 C 6.0000 -0.24440754 0.22776884 0.00000000 2 N 7.0000 0.65299964 -0.51724171 0.00000000 3 H 1.0000 -0.76677934 1.17505143 0.00000000 @@ -4967,14 +4975,15 @@ step magnitude : 0.114E-02 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.6674672994 + Effective nuclear repulsion energy (a.u.) 23.6674672996 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 4.4177502606 -2.0390663329 0.0000000000 + 4.4177502492 -2.0390663039 0.0000000000 + Convergence reached over gradient and energy Z-matrix (autoz) @@ -4988,11 +4997,8 @@ step magnitude : 0.114E-02 2 Stretch 1 3 1.08177 3 Bend 2 1 3 158.57302 - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 15 -92.62325888 0.09994 1.59886 - + Energy change = 1.889498335572171E-006 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- @@ -5011,19 +5017,19 @@ step magnitude : 0.114E-02 Caching 1-el integrals - Time after variat. SCF: 105.7 - Time prior to 1st pass: 105.7 + Time after variat. SCF: 29.1 + Time prior to 1st pass: 29.1 - Total DFT energy = -92.625307820600 - One electron energy = -172.150617320122 - Coulomb energy = 67.620076835846 - Exchange-Corr. energy = -11.709676412103 - Nuclear repulsion energy = 23.614909075779 + Total DFT energy = -92.625307820692 + One electron energy = -172.150617494690 + Coulomb energy = 67.620076927435 + Exchange-Corr. energy = -11.709676416529 + Nuclear repulsion energy = 23.614909163092 - Numeric. integr. density = 14.000000008563 + Numeric. integr. density = 14.000000008471 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -5033,7 +5039,7 @@ step magnitude : 0.114E-02 atom coordinates gradient x y z x y z 1 C -0.401497 0.478025 0.000000 -0.012237 -0.007412 0.000000 - 2 N 1.220073 -1.018648 0.000000 0.005643 0.004092 0.000000 + 2 N 1.220073 -1.018648 0.000000 0.005642 0.004092 0.000000 3 H -1.495451 2.214123 0.000000 0.006595 0.003319 0.000000 @@ -5064,7 +5070,7 @@ step magnitude : 0.114E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62530782 0.0D+00 0.00332 0.00183 0.00000 0.00000 114.5 +@ 0 -92.62530782 0.0D+00 0.00332 0.00183 0.00000 0.00000 34.8 ok ok lambda for step: 0.336 @@ -5078,19 +5084,19 @@ step magnitude : 0.250E-02 Caching 1-el integrals - Time after variat. SCF: 107.5 - Time prior to 1st pass: 107.5 + Time after variat. SCF: 29.6 + Time prior to 1st pass: 29.6 - Total DFT energy = -92.625316242813 - One electron energy = -172.178847486830 - Coulomb energy = 67.634565906329 - Exchange-Corr. energy = -11.710751261034 - Nuclear repulsion energy = 23.629716598723 + Total DFT energy = -92.625316242891 + One electron energy = -172.178847372880 + Coulomb energy = 67.634565845180 + Exchange-Corr. energy = -11.710751259235 + Nuclear repulsion energy = 23.629716544044 - Numeric. integr. density = 14.000000010312 + Numeric. integr. density = 14.000000010248 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -5110,7 +5116,7 @@ step magnitude : 0.250E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.62531624 -8.4D-06 0.00187 0.00104 0.00083 0.00163 116.3 +@ 1 -92.62531624 -8.4D-06 0.00187 0.00104 0.00083 0.00163 35.3 ok ok lambda for step: 0.342 @@ -5124,19 +5130,19 @@ step magnitude : 0.224E-02 Caching 1-el integrals - Time after variat. SCF: 109.2 - Time prior to 1st pass: 109.2 + Time after variat. SCF: 30.0 + Time prior to 1st pass: 30.0 - Total DFT energy = -92.625318457496 - One electron energy = -172.224176956534 - Coulomb energy = 67.658125600578 - Exchange-Corr. energy = -11.712228339406 - Nuclear repulsion energy = 23.652961237866 + Total DFT energy = -92.625318457460 + One electron energy = -172.224178030058 + Coulomb energy = 67.658126166516 + Exchange-Corr. energy = -11.712228368833 + Nuclear repulsion energy = 23.652961774914 - Numeric. integr. density = 14.000000010752 + Numeric. integr. density = 14.000000010654 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -5145,9 +5151,9 @@ step magnitude : 0.224E-02 atom coordinates gradient x y z x y z - 1 C -0.400499 0.478516 0.000000 -0.009596 -0.009510 0.000000 - 2 N 1.217603 -1.016533 0.000000 0.002436 0.007068 0.000000 - 3 H -1.493980 2.211518 0.000000 0.007161 0.002442 0.000000 + 1 C -0.400499 0.478516 0.000000 -0.009596 -0.009511 0.000000 + 2 N 1.217603 -1.016533 0.000000 0.002436 0.007069 0.000000 + 3 H -1.493980 2.211518 0.000000 0.007160 0.002442 0.000000 -------- @@ -5156,7 +5162,7 @@ step magnitude : 0.224E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.62531846 -2.2D-06 0.00121 0.00067 0.00075 0.00132 118.1 +@ 2 -92.62531846 -2.2D-06 0.00121 0.00067 0.00075 0.00132 35.8 ok ok lambda for step: 0.342 @@ -5170,19 +5176,19 @@ step magnitude : 0.122E-02 Caching 1-el integrals - Time after variat. SCF: 110.9 - Time prior to 1st pass: 110.9 + Time after variat. SCF: 30.5 + Time prior to 1st pass: 30.5 - Total DFT energy = -92.625319015778 - One electron energy = -172.213175282896 - Coulomb energy = 67.652171360980 - Exchange-Corr. energy = -11.712004526120 - Nuclear repulsion energy = 23.647689432258 + Total DFT energy = -92.625319015895 + One electron energy = -172.213175487765 + Coulomb energy = 67.652171467694 + Exchange-Corr. energy = -11.712004531163 + Nuclear repulsion energy = 23.647689535339 - Numeric. integr. density = 14.000000011616 + Numeric. integr. density = 14.000000011731 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -5202,11 +5208,15 @@ step magnitude : 0.122E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62531902 -5.6D-07 0.00043 0.00022 0.00041 0.00076 120.0 +@ 3 -92.62531902 -5.6D-07 0.00043 0.00022 0.00041 0.00076 36.4 + Convergence reached over gradient and energy + Energy change = 5.584348343745660E-007 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy ok ok ok ok Convergence reached over gradient and energy - Energy change = 5.582823092709077E-007 + Energy change = 5.584348343745660E-007 Energy precision = 4.999999873689376E-006 ---------------------- @@ -5216,7 +5226,7 @@ step magnitude : 0.122E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62531902 -5.6D-07 0.00043 0.00022 0.00041 0.00076 120.0 +@ 3 -92.62531902 -5.6D-07 0.00043 0.00022 0.00041 0.00076 36.4 ok ok ok ok @@ -5229,10 +5239,7 @@ step magnitude : 0.122E-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.21218275 0.25362163 0.00000000 - 2 N 7.0000 0.64434593 -0.53795862 Convergence reached over gradient and energy - Energy change = 5.582823092709077E-007 - Energy precision = 4.999999873689376E-006 - 0.00000000 + 2 N 7.0000 0.64434593 -0.53795862 0.00000000 3 H 1.0000 -0.79035042 1.16991555 0.00000000 Atomic Mass @@ -5243,14 +5250,15 @@ step magnitude : 0.122E-02 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.6476894323 + Effective nuclear repulsion energy (a.u.) 23.6476895353 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 4.6241115182 -2.0296885729 0.0000000000 + 4.6241115197 -2.0296885756 0.0000000000 + Convergence reached over gradient and energy Z-matrix (autoz) @@ -5264,11 +5272,10 @@ step magnitude : 0.122E-02 2 Stretch 1 3 1.08345 3 Bend 2 1 3 164.99457 - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 16 -92.62531902 0.09993 1.69879 - + Energy change = 5.584348343745660E-007 + Energy precision = 4.999999873689376E-006 + Energy change = 5.584348343745660E-007 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- @@ -5287,19 +5294,19 @@ step magnitude : 0.122E-02 Caching 1-el integrals - Time after variat. SCF: 112.6 - Time prior to 1st pass: 112.6 + Time after variat. SCF: 31.0 + Time prior to 1st pass: 31.0 - Total DFT energy = -92.626650590277 - One electron energy = -172.161588158842 - Coulomb energy = 67.626354248328 - Exchange-Corr. energy = -11.709920219674 - Nuclear repulsion energy = 23.618503539911 + Total DFT energy = -92.626650590822 + One electron energy = -172.161584571528 + Coulomb energy = 67.626352377230 + Exchange-Corr. energy = -11.709920120249 + Nuclear repulsion energy = 23.618501723724 - Numeric. integr. density = 14.000000003407 + Numeric. integr. density = 14.000000003518 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -5308,8 +5315,8 @@ step magnitude : 0.122E-02 atom coordinates gradient x y z x y z - 1 C -0.337892 0.526847 0.000000 -0.004446 -0.007356 0.000000 - 2 N 1.198482 -1.053246 0.000000 0.002270 0.003244 0.000000 + 1 C -0.337892 0.526848 0.000000 -0.004446 -0.007356 0.000000 + 2 N 1.198482 -1.053246 0.000000 0.002271 0.003244 0.000000 3 H -1.537465 2.199900 0.000000 0.002176 0.004111 0.000000 @@ -5340,7 +5347,7 @@ step magnitude : 0.122E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62665059 0.0D+00 0.00309 0.00164 0.00000 0.00000 122.0 +@ 0 -92.62665059 0.0D+00 0.00309 0.00164 0.00000 0.00000 36.9 ok ok lambda for step: 0.199 @@ -5354,19 +5361,19 @@ step magnitude : 0.849E-02 Caching 1-el integrals - Time after variat. SCF: 114.5 - Time prior to 1st pass: 114.5 + Time after variat. SCF: 31.5 + Time prior to 1st pass: 31.5 - Total DFT energy = -92.626644277634 - One electron energy = -172.116676352318 - Coulomb energy = 67.601644609423 - Exchange-Corr. energy = -11.709391141916 - Nuclear repulsion energy = 23.597778607177 + Total DFT energy = -92.626644279715 + One electron energy = -172.116678160283 + Coulomb energy = 67.601645606465 + Exchange-Corr. energy = -11.709391170460 + Nuclear repulsion energy = 23.597779444563 - Numeric. integr. density = 14.000000010610 + Numeric. integr. density = 14.000000010560 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -5377,7 +5384,7 @@ step magnitude : 0.849E-02 x y z x y z 1 C -0.340885 0.531568 0.000000 -0.011174 0.000623 0.000000 2 N 1.197865 -1.052753 0.000000 0.006316 -0.000977 0.000000 - 3 H -1.533856 2.194686 0.000000 0.004859 0.000354 0.000000 + 3 H -1.533856 2.194686 0.000000 0.004858 0.000354 0.000000 -------- @@ -5386,7 +5393,7 @@ step magnitude : 0.849E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.62664428 6.3D-06 0.00614 0.00353 0.00283 0.00521 123.8 +@ 1 -92.62664428 6.3D-06 0.00614 0.00353 0.00283 0.00521 37.4 lambda for step: 0.191 @@ -5400,19 +5407,19 @@ step magnitude : 0.404E-02 Caching 1-el integrals - Time after variat. SCF: 116.2 - Time prior to 1st pass: 116.2 + Time after variat. SCF: 31.9 + Time prior to 1st pass: 31.9 - Total DFT energy = -92.626663413305 - One electron energy = -172.168290059262 - Coulomb energy = 67.629456483283 - Exchange-Corr. energy = -11.710657120066 - Nuclear repulsion energy = 23.622827282740 + Total DFT energy = -92.626663413377 + One electron energy = -172.168289900807 + Coulomb energy = 67.629456385495 + Exchange-Corr. energy = -11.710657116421 + Nuclear repulsion energy = 23.622827218355 - Numeric. integr. density = 14.000000008398 + Numeric. integr. density = 14.000000008345 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -5432,7 +5439,7 @@ step magnitude : 0.404E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.62666341 -1.9D-05 0.00091 0.00053 0.00135 0.00242 125.6 +@ 2 -92.62666341 -1.9D-05 0.00091 0.00053 0.00135 0.00242 37.9 lambda for step: 0.194 @@ -5446,19 +5453,19 @@ step magnitude : 0.806E-03 Caching 1-el integrals - Time after variat. SCF: 117.9 - Time prior to 1st pass: 117.9 + Time after variat. SCF: 32.4 + Time prior to 1st pass: 32.4 - Total DFT energy = -92.626664134838 - One electron energy = -172.181046563954 - Coulomb energy = 67.635660234576 - Exchange-Corr. energy = -11.711034320396 - Nuclear repulsion energy = 23.629756514937 + Total DFT energy = -92.626664134913 + One electron energy = -172.181046927114 + Coulomb energy = 67.635660401898 + Exchange-Corr. energy = -11.711034331279 + Nuclear repulsion energy = 23.629756721582 - Numeric. integr. density = 14.000000008830 + Numeric. integr. density = 14.000000008779 - Total iterative time = 0.6s + Total iterative time = 0.1s @@ -5478,11 +5485,12 @@ step magnitude : 0.806E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62666413 -7.2D-07 0.00025 0.00015 0.00027 0.00046 127.0 + Convergence reached over gradient and energy +@ 3 -92.62666413 -7.2D-07 0.00025 0.00015 0.00027 0.00046 38.4 ok ok ok ok Convergence reached over gradient and energy - Energy change = 7.215330271037601E-007 + Energy change = 7.215356703227371E-007 Energy precision = 4.999999873689376E-006 ---------------------- @@ -5492,7 +5500,7 @@ step magnitude : 0.806E-03 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62666413 -7.2D-07 0.00025 0.00015 0.00027 0.00046 127.0 +@ 3 -92.62666413 -7.2D-07 0.00025 0.00015 0.00027 0.00046 38.4 ok ok ok ok @@ -5505,11 +5513,8 @@ step magnitude : 0.806E-03 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.17924894 0.28001993 0.00000000 - 2 N 7.0000 0.63337226 -0.55659513 Convergence reached over gradient and energy - Energy change = 7.215330271037601E-007 - Energy precision = 4.999999873689376E-006 - 0.00000000 - 3 H 1.0000 -0.81231055 1.16215376 0.00000000 + 2 N 7.0000 0.63337225 -0.55659512 0.00000000 + 3 H 1.0000 -0.81231055 1.16215375 0.00000000 Atomic Mass ----------- @@ -5519,13 +5524,13 @@ step magnitude : 0.806E-03 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.6297565149 + Effective nuclear repulsion energy (a.u.) 23.6297567216 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 4.8108675102 -1.9915681566 0.0000000000 + 4.8108674180 -1.9915680007 0.0000000000 @@ -5540,11 +5545,14 @@ step magnitude : 0.806E-03 2 Stretch 1 3 1.08578 3 Bend 2 1 3 171.49855 - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 17 -92.62666413 0.09982 1.79861 - + Convergence reached over gradient and energy + Energy change = 7.215356703227371E-007 + Energy precision = 4.999999873689376E-006 + Energy change = 7.215356703227371E-007 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 7.215356703227371E-007 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- @@ -5563,19 +5571,19 @@ step magnitude : 0.806E-03 Caching 1-el integrals - Time after variat. SCF: 119.2 - Time prior to 1st pass: 119.2 + Time after variat. SCF: 32.8 + Time prior to 1st pass: 32.8 - Total DFT energy = -92.627261035100 - One electron energy = -172.129567513082 - Coulomb energy = 67.609412761625 - Exchange-Corr. energy = -11.709381087638 - Nuclear repulsion energy = 23.602274803996 + Total DFT energy = -92.627261034518 + One electron energy = -172.129563641829 + Coulomb energy = 67.609410762692 + Exchange-Corr. energy = -11.709380963257 + Nuclear repulsion energy = 23.602272807876 - Numeric. integr. density = 14.000000005344 + Numeric. integr. density = 14.000000005296 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -5616,7 +5624,7 @@ step magnitude : 0.806E-03 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62726104 0.0D+00 0.00187 0.00106 0.00000 0.00000 129.1 +@ 0 -92.62726103 0.0D+00 0.00187 0.00106 0.00000 0.00000 38.9 ok ok lambda for step: 0.417E-01 @@ -5630,19 +5638,19 @@ step magnitude : 0.160E-02 Caching 1-el integrals - Time after variat. SCF: 121.0 - Time prior to 1st pass: 121.0 + Time after variat. SCF: 33.3 + Time prior to 1st pass: 33.3 - Total DFT energy = -92.627263010813 - One electron energy = -172.166327003637 - Coulomb energy = 67.628598175018 - Exchange-Corr. energy = -11.710495993496 - Nuclear repulsion energy = 23.620961811301 + Total DFT energy = -92.627263010168 + One electron energy = -172.166328282710 + Coulomb energy = 67.628598897050 + Exchange-Corr. energy = -11.710495995737 + Nuclear repulsion energy = 23.620962371229 - Numeric. integr. density = 14.000000005053 + Numeric. integr. density = 14.000000005010 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -5653,7 +5661,7 @@ step magnitude : 0.160E-02 x y z x y z 1 C -0.275635 0.580243 0.000000 -0.000550 -0.002184 0.000000 2 N 1.171166 -1.082046 0.000000 0.000485 0.000776 0.000000 - 3 H -1.572406 2.175303 0.000000 0.000065 0.001408 0.000000 + 3 H -1.572407 2.175304 0.000000 0.000065 0.001408 0.000000 -------- @@ -5662,7 +5670,7 @@ step magnitude : 0.160E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.62726301 -2.0D-06 0.00111 0.00061 0.00053 0.00093 130.9 +@ 1 -92.62726301 -2.0D-06 0.00111 0.00061 0.00053 0.00093 39.5 ok ok lambda for step: 0.430E-01 @@ -5676,19 +5684,19 @@ step magnitude : 0.385E-02 Caching 1-el integrals - Time after variat. SCF: 122.7 - Time prior to 1st pass: 122.7 + Time after variat. SCF: 33.7 + Time prior to 1st pass: 33.7 - Total DFT energy = -92.627264160491 - One electron energy = -172.181984053844 - Coulomb energy = 67.636362661424 - Exchange-Corr. energy = -11.711359464185 - Nuclear repulsion energy = 23.629716696114 + Total DFT energy = -92.627264160827 + One electron energy = -172.181983353775 + Coulomb energy = 67.636362344642 + Exchange-Corr. energy = -11.711359405408 + Nuclear repulsion energy = 23.629716253713 - Numeric. integr. density = 14.000000007544 + Numeric. integr. density = 14.000000007501 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -5697,7 +5705,7 @@ step magnitude : 0.385E-02 atom coordinates gradient x y z x y z - 1 C -0.276502 0.581551 0.000000 -0.001698 -0.000761 0.000000 + 1 C -0.276501 0.581551 0.000000 -0.001698 -0.000761 0.000000 2 N 1.170080 -1.080892 0.000000 0.000505 0.000746 0.000000 3 H -1.570455 2.172842 0.000000 0.001193 0.000015 0.000000 @@ -5708,7 +5716,7 @@ step magnitude : 0.385E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.62726416 -1.1D-06 0.00056 0.00031 0.00128 0.00246 132.6 +@ 2 -92.62726416 -1.2D-06 0.00056 0.00031 0.00128 0.00246 40.0 lambda for step: 0.443E-01 @@ -5722,19 +5730,19 @@ step magnitude : 0.151E-02 Caching 1-el integrals - Time after variat. SCF: 124.4 - Time prior to 1st pass: 124.4 + Time after variat. SCF: 34.2 + Time prior to 1st pass: 34.2 - Total DFT energy = -92.627264808679 - One electron energy = -172.173306657847 - Coulomb energy = 67.631916225562 - Exchange-Corr. energy = -11.710937548185 - Nuclear repulsion energy = 23.625063171791 + Total DFT energy = -92.627264808681 + One electron energy = -172.173306518933 + Coulomb energy = 67.631916161477 + Exchange-Corr. energy = -11.710937544521 + Nuclear repulsion energy = 23.625063093297 - Numeric. integr. density = 14.000000006613 + Numeric. integr. density = 14.000000006570 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -5754,11 +5762,17 @@ step magnitude : 0.151E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62726481 -6.5D-07 0.00000 0.00000 0.00050 0.00094 134.4 + Convergence reached over gradient and energy + Energy change = 6.478536107579203E-007 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 6.478536107579203E-007 + Energy precision = 4.999999873689376E-006 +@ 3 -92.62726481 -6.5D-07 0.00000 0.00000 0.00050 0.00094 40.5 ok ok ok ok Convergence reached over gradient and energy - Energy change = 6.481879637476595E-007 + Energy change = 6.478536107579203E-007 Energy precision = 4.999999873689376E-006 ---------------------- @@ -5768,7 +5782,7 @@ step magnitude : 0.151E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62726481 -6.5D-07 0.00000 0.00000 0.00050 0.00094 134.4 +@ 3 -92.62726481 -6.5D-07 0.00000 0.00000 0.00050 0.00094 40.5 ok ok ok ok @@ -5780,12 +5794,9 @@ step magnitude : 0.151E-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.14615416 0.30751283 0.000 Convergence reached over gradient and energy - Energy change = 6.481879637476595E-007 - Energy precision = 4.999999873689376E-006 -00000 + 1 C 6.0000 -0.14615416 0.30751283 0.00000000 2 N 7.0000 0.61943263 -0.57225069 0.00000000 - 3 H 1.0000 -0.83146570 1.15031643 0.00000000 + 3 H 1.0000 -0.83146571 1.15031643 0.00000000 Atomic Mass ----------- @@ -5795,14 +5806,15 @@ step magnitude : 0.151E-02 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.6250631718 + Effective nuclear repulsion energy (a.u.) 23.6250630933 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 4.9655153073 -1.9093062896 0.0000000000 + 4.9655153143 -1.9093062930 0.0000000000 + Convergence reached over gradient and energy Z-matrix (autoz) @@ -5816,11 +5828,8 @@ step magnitude : 0.151E-02 2 Stretch 1 3 1.08626 3 Bend 2 1 3 178.08530 - -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 18 -92.62726481 0.09997 1.89857 - + Energy change = 6.478536107579203E-007 + Energy precision = 4.999999873689376E-006 & Point Energy svalue stotal & ------- ------------ -------- -------- @@ -5839,19 +5848,19 @@ step magnitude : 0.151E-02 Caching 1-el integrals - Time after variat. SCF: 126.1 - Time prior to 1st pass: 126.1 + Time after variat. SCF: 34.7 + Time prior to 1st pass: 34.7 - Total DFT energy = -92.627090305848 - One electron energy = -172.081694065654 - Coulomb energy = 67.584964124265 - Exchange-Corr. energy = -11.707570695265 - Nuclear repulsion energy = 23.577210330806 + Total DFT energy = -92.627090308915 + One electron energy = -172.081707120949 + Coulomb energy = 67.584970931534 + Exchange-Corr. energy = -11.707571079419 + Nuclear repulsion energy = 23.577216959919 - Numeric. integr. density = 14.000000021299 + Numeric. integr. density = 14.000000021258 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -5860,9 +5869,9 @@ step magnitude : 0.151E-02 atom coordinates gradient x y z x y z - 1 C -0.213540 0.633284 0.000000 0.001753 0.005130 0.000000 + 1 C -0.213540 0.633283 0.000000 0.001754 0.005129 0.000000 2 N 1.142647 -1.109294 0.000000 0.001310 -0.005119 0.000000 - 3 H -1.605983 2.149512 0.000000 -0.003063 -0.000010 0.000000 + 3 H -1.605983 2.149511 0.000000 -0.003063 -0.000010 0.000000 Rejecting the proposed Point @@ -5874,19 +5883,19 @@ step magnitude : 0.151E-02 Caching 1-el integrals - Time after variat. SCF: 127.9 - Time prior to 1st pass: 127.9 + Time after variat. SCF: 35.2 + Time prior to 1st pass: 35.2 - Total DFT energy = -92.627278607378 - One electron energy = -172.143478831285 - Coulomb energy = 67.616452534860 - Exchange-Corr. energy = -11.709826655185 - Nuclear repulsion energy = 23.609574344233 + Total DFT energy = -92.627278607835 + One electron energy = -172.143485332494 + Coulomb energy = 67.616455940507 + Exchange-Corr. energy = -11.709826849027 + Nuclear repulsion energy = 23.609577633180 - Numeric. integr. density = 14.000000001809 + Numeric. integr. density = 14.000000001760 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -5896,7 +5905,7 @@ step magnitude : 0.151E-02 atom coordinates gradient x y z x y z 1 C -0.244866 0.607199 0.000000 0.000476 0.001494 0.000000 - 2 N 1.156603 -1.095346 0.000000 0.000476 -0.001565 0.000000 + 2 N 1.156602 -1.095346 0.000000 0.000475 -0.001565 0.000000 3 H -1.588613 2.161647 0.000000 -0.000952 0.000071 0.000000 @@ -5927,7 +5936,7 @@ step magnitude : 0.151E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62727861 0.0D+00 0.00109 0.00059 0.00000 0.00000 138.4 +@ 0 -92.62727861 0.0D+00 0.00109 0.00059 0.00000 0.00000 41.6 ok ok lambda for step: -0.663E-01 @@ -5941,19 +5950,19 @@ step magnitude : 0.106E-02 Caching 1-el integrals - Time after variat. SCF: 129.8 - Time prior to 1st pass: 129.8 + Time after variat. SCF: 35.7 + Time prior to 1st pass: 35.7 - Total DFT energy = -92.627279522914 - One electron energy = -172.166433810812 - Coulomb energy = 67.628547905816 - Exchange-Corr. energy = -11.710576261068 - Nuclear repulsion energy = 23.621182643149 + Total DFT energy = -92.627279524091 + One electron energy = -172.166424905498 + Coulomb energy = 67.628543076879 + Exchange-Corr. energy = -11.710576112580 + Nuclear repulsion energy = 23.621178417109 - Numeric. integr. density = 14.000000001890 + Numeric. integr. density = 14.000000001887 - Total iterative time = 1.0s + Total iterative time = 0.3s @@ -5962,9 +5971,9 @@ step magnitude : 0.106E-02 atom coordinates gradient x y z x y z - 1 C -0.244584 0.606892 0.000000 0.001473 0.000289 0.000000 - 2 N 1.156042 -1.094690 0.000000 -0.000515 -0.000365 0.000000 - 3 H -1.588334 2.161299 0.000000 -0.000958 0.000076 0.000000 + 1 C -0.244584 0.606892 0.000000 0.001472 0.000291 0.000000 + 2 N 1.156042 -1.094689 0.000000 -0.000514 -0.000366 0.000000 + 3 H -1.588333 2.161298 0.000000 -0.000958 0.000075 0.000000 -------- @@ -5973,7 +5982,7 @@ step magnitude : 0.106E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -92.62727952 -9.2D-07 0.00054 0.00032 0.00035 0.00066 140.2 +@ 1 -92.62727952 -9.2D-07 0.00054 0.00031 0.00035 0.00066 42.3 ok ok lambda for step: -0.652E-01 @@ -5987,19 +5996,19 @@ step magnitude : 0.439E-02 Caching 1-el integrals - Time after variat. SCF: 131.5 - Time prior to 1st pass: 131.5 + Time after variat. SCF: 36.2 + Time prior to 1st pass: 36.2 - Total DFT energy = -92.627278160779 - One electron energy = -172.185422629503 - Coulomb energy = 67.638018321650 - Exchange-Corr. energy = -11.711597190948 - Nuclear repulsion energy = 23.631723338022 + Total DFT energy = -92.627278154186 + One electron energy = -172.185416475857 + Coulomb energy = 67.638014699285 + Exchange-Corr. energy = -11.711597448027 + Nuclear repulsion energy = 23.631721070413 - Numeric. integr. density = 14.000000004438 + Numeric. integr. density = 14.000000004483 - Total iterative time = 1.0s + Total iterative time = 0.3s @@ -6008,9 +6017,9 @@ step magnitude : 0.439E-02 atom coordinates gradient x y z x y z - 1 C -0.245876 0.608076 0.000000 0.000162 0.001785 0.000000 - 2 N 1.154931 -1.093224 0.000000 -0.000538 -0.000326 0.000000 - 3 H -1.585931 2.158649 0.000000 0.000376 -0.001459 0.000000 + 1 C -0.245878 0.608077 0.000000 0.000159 0.001788 0.000000 + 2 N 1.154931 -1.093223 0.000000 -0.000537 -0.000328 0.000000 + 3 H -1.585928 2.158647 0.000000 0.000377 -0.001461 0.000000 -------- @@ -6019,7 +6028,7 @@ step magnitude : 0.439E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -92.62727816 1.4D-06 0.00088 0.00055 0.00146 0.00265 142.1 +@ 2 -92.62727815 1.4D-06 0.00088 0.00055 0.00146 0.00265 42.9 lambda for step: -0.640E-01 @@ -6033,19 +6042,19 @@ step magnitude : 0.284E-02 Caching 1-el integrals - Time after variat. SCF: 133.2 - Time prior to 1st pass: 133.2 + Time after variat. SCF: 36.7 + Time prior to 1st pass: 36.7 - Total DFT energy = -92.627280136451 - One electron energy = -172.172672574101 - Coulomb energy = 67.631566441204 - Exchange-Corr. energy = -11.710912608918 - Nuclear repulsion energy = 23.624738605364 + Total DFT energy = -92.627280136446 + One electron energy = -172.172672276415 + Coulomb energy = 67.631566153238 + Exchange-Corr. energy = -11.710912579769 + Nuclear repulsion energy = 23.624738566501 - Numeric. integr. density = 14.000000003015 + Numeric. integr. density = 14.000000003063 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -6062,14 +6071,20 @@ step magnitude : 0.284E-02 -------- Step 3 -------- + Convergence reached over gradient and energy + Energy change = 1.982260627642063E-006 + Energy precision = 4.999999873689376E-006 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62728014 -2.0D-06 0.00000 0.00000 0.00095 0.00168 143.9 +@ 3 -92.62728014 -2.0D-06 0.00000 0.00000 0.00095 0.00168 43.4 ok ok ok ok Convergence reached over gradient and energy - Energy change = 1.975672304865839E-006 + Energy change = 1.982260627642063E-006 + Energy precision = 4.999999873689376E-006 + Convergence reached over gradient and energy + Energy change = 1.982260627642063E-006 Energy precision = 4.999999873689376E-006 ---------------------- @@ -6079,7 +6094,7 @@ step magnitude : 0.284E-02 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -92.62728014 -2.0D-06 0.00000 0.00000 0.00095 0.00168 143.9 +@ 3 -92.62728014 -2.0D-06 0.00000 0.00000 0.00095 0.00168 43.4 ok ok ok ok @@ -6091,12 +6106,10 @@ step magnitude : 0.284E-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.12964463 0.32140383 0.00000000 - 2 N 7.0000 0.61153663 -0.57902220 Convergence reached over gradient and energy - Energy change = 1.975672304865839E-006 - Energy precision = 4.999999873689376E-006 - 0.00000000 - 3 H 1.0000 -0.84007923 1.14319692 0.00000000 + Convergence reached over gradient and energy + 1 C 6.0000 -0.12964463 0.32140384 0.00000000 + 2 N 7.0000 0.61153663 -0.57902219 0.00000000 + 3 H 1.0000 -0.84007924 1.14319692 0.00000000 Atomic Mass ----------- @@ -6106,13 +6119,13 @@ step magnitude : 0.284E-02 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.6247386054 + Effective nuclear repulsion energy (a.u.) 23.6247385665 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 5.0319800503 -1.8548330565 0.0000000000 + 5.0319801416 -1.8548329949 0.0000000000 @@ -6127,6 +6140,8 @@ step magnitude : 0.284E-02 2 Stretch 1 3 1.08631 3 Bend 2 1 3 178.61614 + Energy change = 1.982260627642063E-006 + Energy precision = 4.999999873689376E-006 Rejecting the optimized Point NWChem DFT Module @@ -6137,19 +6152,19 @@ step magnitude : 0.284E-02 Caching 1-el integrals - Time after variat. SCF: 134.9 - Time prior to 1st pass: 134.9 + Time after variat. SCF: 37.2 + Time prior to 1st pass: 37.2 - Total DFT energy = -92.627296098851 - One electron energy = -172.162473795322 - Coulomb energy = 67.626272196932 - Exchange-Corr. energy = -11.710531612611 - Nuclear repulsion energy = 23.619437112151 + Total DFT energy = -92.627296098885 + One electron energy = -172.162476099700 + Coulomb energy = 67.626272879057 + Exchange-Corr. energy = -11.710531597678 + Nuclear repulsion energy = 23.619438719437 - Numeric. integr. density = 13.999999998127 + Numeric. integr. density = 13.999999998085 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -6158,7 +6173,7 @@ step magnitude : 0.284E-02 atom coordinates gradient x y z x y z - 1 C -0.260529 0.594157 0.000000 -0.000371 0.000049 0.000000 + 1 C -0.260528 0.594157 0.000000 -0.000371 0.000049 0.000000 2 N 1.163580 -1.088371 0.000000 0.000415 -0.000303 0.000000 3 H -1.579927 2.167715 0.000000 -0.000044 0.000254 0.000000 @@ -6190,7 +6205,7 @@ step magnitude : 0.284E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62729610 0.0D+00 0.00038 0.00021 0.00000 0.00000 145.7 +@ 0 -92.62729610 0.0D+00 0.00038 0.00021 0.00000 0.00000 43.9 ok ok ok ok @@ -6201,7 +6216,7 @@ step magnitude : 0.284E-02 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -92.62729610 0.0D+00 0.00038 0.00021 0.00000 0.00000 145.7 +@ 0 -92.62729610 0.0D+00 0.00038 0.00021 0.00000 0.00000 43.9 ok ok ok ok @@ -6213,9 +6228,9 @@ step magnitude : 0.284E-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.13786578 0.31441446 0.00000000 - 2 N 7.0000 0.61574020 -0.57594136 0.00000000 - 3 H 1.0000 -0.83606165 1.14710547 0.00000000 + 1 C 6.0000 -0.13786575 0.31441442 0.00000000 + 2 N 7.0000 0.61574017 -0.57594132 0.00000000 + 3 H 1.0000 -0.83606166 1.14710546 0.00000000 Atomic Mass ----------- @@ -6225,13 +6240,13 @@ step magnitude : 0.284E-02 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.6194371122 + Effective nuclear repulsion energy (a.u.) 23.6194387194 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 5.0019631112 -1.8859415196 0.0000000000 + 5.0019630038 -1.8859413844 0.0000000000 @@ -6247,11 +6262,6 @@ step magnitude : 0.284E-02 3 Bend 2 1 3 179.73430 -& Point Energy svalue stotal -& ------- ------------ -------- -------- -& 19 -92.62729610 0.02222 1.92079 - - & Point Energy svalue stotal & ------- ------------ -------- -------- & 19 -92.62729610 0.02222 1.92079 @@ -6269,19 +6279,19 @@ step magnitude : 0.284E-02 Caching 1-el integrals - Time after variat. SCF: 136.6 - Time prior to 1st pass: 136.6 + Time after variat. SCF: 37.6 + Time prior to 1st pass: 37.6 - Total DFT energy = -92.626805503955 - One electron energy = -172.660742783563 - Coulomb energy = 67.885944363843 - Exchange-Corr. energy = -11.726218112278 - Nuclear repulsion energy = 23.874211028043 + Total DFT energy = -92.626805770781 + One electron energy = -172.660646296341 + Coulomb energy = 67.885893212356 + Exchange-Corr. energy = -11.726215812208 + Nuclear repulsion energy = 23.874163125413 - Numeric. integr. density = 13.999999997358 + Numeric. integr. density = 13.999999997342 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -6290,9 +6300,9 @@ step magnitude : 0.284E-02 atom coordinates gradient x y z x y z - 1 C -0.247008 0.592378 0.000000 0.024081 -0.028064 0.000000 - 2 N 1.148461 -1.077326 0.000000 -0.023005 0.027170 0.000000 - 3 H -1.578328 2.158448 0.000000 -0.001076 0.000894 0.000000 + 1 C -0.247009 0.592385 0.000000 0.024073 -0.028054 0.000000 + 2 N 1.148460 -1.077328 0.000000 -0.022999 0.027163 0.000000 + 3 H -1.578326 2.158444 0.000000 -0.001074 0.000891 0.000000 Rejecting the proposed Point @@ -6304,19 +6314,19 @@ step magnitude : 0.284E-02 Caching 1-el integrals - Time after variat. SCF: 138.5 - Time prior to 1st pass: 138.5 + Time after variat. SCF: 38.1 + Time prior to 1st pass: 38.1 - Total DFT energy = -92.627179623863 - One electron energy = -172.410598157059 - Coulomb energy = 67.755633534109 - Exchange-Corr. energy = -11.718335058598 - Nuclear repulsion energy = 23.746120057685 + Total DFT energy = -92.627179687250 + One electron energy = -172.410552359133 + Coulomb energy = 67.755609248313 + Exchange-Corr. energy = -11.718333995897 + Nuclear repulsion energy = 23.746097419467 - Numeric. integr. density = 13.999999998685 + Numeric. integr. density = 13.999999998735 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -6325,9 +6335,9 @@ step magnitude : 0.284E-02 atom coordinates gradient x y z x y z - 1 C -0.253768 0.593268 0.000000 0.011617 -0.013652 0.000000 - 2 N 1.156020 -1.082849 0.000000 -0.011063 0.013077 0.000000 - 3 H -1.579128 2.163082 0.000000 -0.000554 0.000575 0.000000 + 1 C -0.253769 0.593271 0.000000 0.011613 -0.013647 0.000000 + 2 N 1.156020 -1.082850 0.000000 -0.011060 0.013073 0.000000 + 3 H -1.579127 2.163079 0.000000 -0.000553 0.000573 0.000000 Rejecting the proposed Point @@ -6339,19 +6349,19 @@ step magnitude : 0.284E-02 Caching 1-el integrals - Time after variat. SCF: 140.3 - Time prior to 1st pass: 140.3 + Time after variat. SCF: 38.6 + Time prior to 1st pass: 38.6 - Total DFT energy = -92.627269370392 - One electron energy = -172.286331897085 - Coulomb energy = 67.690888829028 - Exchange-Corr. energy = -11.714430161547 - Nuclear repulsion energy = 23.682603859211 + Total DFT energy = -92.627269385226 + One electron energy = -172.286310792686 + Coulomb energy = 67.690877624920 + Exchange-Corr. energy = -11.714429686671 + Nuclear repulsion energy = 23.682593469212 - Numeric. integr. density = 13.999999998244 + Numeric. integr. density = 13.999999998203 - Total iterative time = 1.2s + Total iterative time = 0.3s @@ -6360,9 +6370,9 @@ step magnitude : 0.284E-02 atom coordinates gradient x y z x y z - 1 C -0.257148 0.593712 0.000000 0.005564 -0.006713 0.000000 - 2 N 1.159800 -1.085610 0.000000 -0.005266 0.006299 0.000000 - 3 H -1.579528 2.165398 0.000000 -0.000297 0.000415 0.000000 + 1 C -0.257149 0.593714 0.000000 0.005562 -0.006711 0.000000 + 2 N 1.159800 -1.085610 0.000000 -0.005265 0.006297 0.000000 + 3 H -1.579527 2.165397 0.000000 -0.000297 0.000414 0.000000 Rejecting the proposed Point @@ -6374,19 +6384,19 @@ step magnitude : 0.284E-02 Caching 1-el integrals - Time after variat. SCF: 142.2 - Time prior to 1st pass: 142.2 + Time after variat. SCF: 39.2 + Time prior to 1st pass: 39.2 - Total DFT energy = -92.627290528097 - One electron energy = -172.224303756275 - Coulomb energy = 67.658511823844 - Exchange-Corr. energy = -11.712475558704 - Nuclear repulsion energy = 23.650976963037 + Total DFT energy = -92.627290531404 + One electron energy = -172.224294878907 + Coulomb energy = 67.658507120436 + Exchange-Corr. energy = -11.712475375747 + Nuclear repulsion energy = 23.650972602813 - Numeric. integr. density = 13.999999998036 + Numeric. integr. density = 13.999999997979 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -6395,9 +6405,9 @@ step magnitude : 0.284E-02 atom coordinates gradient x y z x y z - 1 C -0.258839 0.593935 0.000000 0.002581 -0.003309 0.000000 - 2 N 1.161690 -1.086991 0.000000 -0.002411 0.002975 0.000000 - 3 H -1.579727 2.166557 0.000000 -0.000170 0.000334 0.000000 + 1 C -0.258839 0.593936 0.000000 0.002580 -0.003308 0.000000 + 2 N 1.161690 -1.086991 0.000000 -0.002410 0.002974 0.000000 + 3 H -1.579727 2.166556 0.000000 -0.000170 0.000334 0.000000 Rejecting the proposed Point @@ -6409,19 +6419,19 @@ step magnitude : 0.284E-02 Caching 1-el integrals - Time after variat. SCF: 143.9 - Time prior to 1st pass: 143.9 + Time after variat. SCF: 39.6 + Time prior to 1st pass: 39.6 - Total DFT energy = -92.627294322252 - One electron energy = -172.202109248792 - Coulomb energy = 67.646987810828 - Exchange-Corr. energy = -11.711785489929 - Nuclear repulsion energy = 23.639612605641 + Total DFT energy = -92.627294323446 + One electron energy = -172.202104710389 + Coulomb energy = 67.646985391684 + Exchange-Corr. energy = -11.711785405611 + Nuclear repulsion energy = 23.639610400869 - Numeric. integr. density = 13.999999998018 + Numeric. integr. density = 13.999999997961 - Total iterative time = 1.0s + Total iterative time = 0.2s @@ -6432,7 +6442,7 @@ step magnitude : 0.284E-02 x y z x y z 1 C -0.259447 0.594015 0.000000 0.001514 -0.002094 0.000000 2 N 1.162371 -1.087488 0.000000 -0.001389 0.001789 0.000000 - 3 H -1.579799 2.166974 0.000000 -0.000125 0.000305 0.000000 + 3 H -1.579799 2.166973 0.000000 -0.000124 0.000305 0.000000 Rejecting the proposed Point @@ -6449,9 +6459,9 @@ step magnitude : 0.284E-02 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 -0.13729341 0.31433915 0.00000000 - 2 N 7.0000 0.61510012 -0.57547376 0.00000000 - 3 H 1.0000 -0.83599394 1.14671318 0.00000000 + 1 C 6.0000 -0.13729343 0.31433940 0.00000000 + 2 N 7.0000 0.61510007 -0.57547381 0.00000000 + 3 H 1.0000 -0.83599388 1.14671298 0.00000000 Atomic Mass ----------- @@ -6461,13 +6471,13 @@ step magnitude : 0.284E-02 H 1.007825 - Effective nuclear repulsion energy (a.u.) 23.6194371122 + Effective nuclear repulsion energy (a.u.) 23.6194387194 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 5.0019631112 -1.8859415196 0.0000000000 + 5.0019630038 -1.8859413844 0.0000000000 @@ -6480,10 +6490,10 @@ step magnitude : 0.284E-02 ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.16527 2 Stretch 1 3 1.08675 - 3 Bend 2 1 3 179.79368 + 3 Bend 2 1 3 179.79371 - Task times cpu: 135.6s wall: 144.9s + Task times cpu: 37.5s wall: 42.9s NWChem Input Module @@ -6500,25 +6510,31 @@ step magnitude : 0.284E-02 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 8602 8602 8.81e+05 2.34e+04 1.57e+05 272 0 0 -number of processes/call 1.02e+00 1.20e+00 1.07e+00 1.30e+00 0.00e+00 -bytes total: 3.67e+08 5.49e+07 1.43e+08 9.89e+05 0.00e+00 0.00e+00 -bytes remote: 3.08e+07 2.46e+06 2.11e+07 -2.10e+05 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 450352 bytes +calls: 8602 8602 5.00e+05 1.93e+04 8.47e+04 272 0 0 +number of processes/call 1.20e+00 2.04e+00 1.32e+00 2.60e+00 0.00e+00 +bytes total: 2.37e+08 4.81e+07 1.06e+08 4.23e+05 0.00e+00 0.00e+00 +bytes remote: 4.33e+07 4.57e+06 2.73e+07 -3.38e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 280288 bytes MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block './meptest2.grinfo.0', handle 45, address 0x1cfca080: + type of elements: char + number of elements: 1024 + address of client space: 0x1cfca0d4 + index for client space: 156081989 + total number of bytes: 1112 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 24 50 - current total bytes 0 0 - maximum total bytes 2279968 69853720 - maximum total K-bytes 2280 69854 - maximum total M-bytes 3 70 + current number of blocks 1 0 + maximum number of blocks 25 50 + current total bytes 1112 0 + maximum total bytes 1199648 69853720 + maximum total K-bytes 1200 69854 + maximum total M-bytes 2 70 CITATION @@ -6538,11 +6554,11 @@ 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, @@ -6550,4 +6566,4 @@ 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: 145.6s wall: 155.3s + Total times cpu: 40.1s wall: 46.8s