diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index ffcc4af35a..263d8e737e 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -545,6 +545,12 @@ let "myexit+=$?" let "myexit+=$?" ./runtests.mpi.unix procs $np rt_tddft_mocap let "myexit+=$?" +./runtests.mpi.unix procs $np rt_tddft_cytosine_cam_cdfit +let "myexit+=$?" +./runtests.mpi.unix procs $np rt_tddft_tcne_spinkick +let "myexit+=$?" +./runtests.mpi.unix procs $np rt_tddft_water_abs_spec +let "myexit+=$?" ./runtests.mpi.unix procs $np dft_ne_n12 let "myexit+=$?" ./runtests.mpi.unix procs $np dft_mfm_ch3 diff --git a/QA/tests/adft_he2+/adft_he2+.out b/QA/tests/adft_he2+/adft_he2+.out index 37382dd907..bb62dd7eb1 100644 --- a/QA/tests/adft_he2+/adft_he2+.out +++ b/QA/tests/adft_he2+/adft_he2+.out @@ -1,5 +1,6 @@ - argument 1 = /data/edo/nwchem/nwchem-adft-pull3/QA/tests/adft_he2+/adft_he2+.nw - + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/adft_he2+/adft_he2+.nw + NWChem w/ OpenMP: maximum threads = 1 + ============================== echo of input deck ============================== @@ -95,26 +96,26 @@ task dft gradient - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -130,21 +131,21 @@ task dft gradient Job information --------------- - hostname = durian - program = /data/edo/nwchem/nwchem-adft-pull3/bin/LINUX64/nwchem - date = Mon Aug 15 16:38:12 2022 + hostname = WE40672 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Thu Dec 15 11:03:36 2022 - compiled = Mon_Aug_15_16:32:30_2022 - source = /data/edo/nwchem/nwchem-adft-pull3 - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-4081-gff88c6166e + compiled = Wed_Dec_14_18:03:49_2022 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4232-g9621f8a386 ga revision = 5.8.1 use scalapack = T - input = /data/edo/nwchem/nwchem-adft-pull3/QA/tests/adft_he2+/adft_he2+.nw + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/adft_he2+/adft_he2+.nw prefix = he2+. data base = ./he2+.db status = startup - nproc = 3 + nproc = 2 time left = -1s @@ -152,50 +153,50 @@ task dft gradient Memory information ------------------ - heap = 26214398 doubles = 200.0 Mbytes - stack = 26214395 doubles = 200.0 Mbytes + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 104857593 doubles = 800.0 Mbytes + total = 104857597 doubles = 800.0 Mbytes verify = yes hardfail = no Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + he2+ hcth functional -------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 he 2.0000 0.00000000 0.58000000 0.00000000 2 he 2.0000 0.00000000 -0.58000000 0.00000000 - + Atomic Mass ----------- - + he 4.002600 - + Effective nuclear repulsion energy (a.u.) 1.8247491345 @@ -204,20 +205,20 @@ task dft gradient X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - Basis "ao basis" -> "" (cartesian) + + Basis "ao basis" -> "" (spherical) ----- he (Helium) ----------- @@ -226,76 +227,76 @@ task dft gradient 1 S 3.83549367E+01 0.023814 1 S 5.76890815E+00 0.154909 1 S 1.23994070E+00 0.469981 - + 2 S 2.97578160E-01 1.000000 - + 3 P 1.00000000E+00 1.000000 + - - Summary of "ao basis" -> "" (cartesian) + Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- he def2-svp 3 5 2s1p - Basis "cd basis" -> "" (cartesian) + Basis "cd basis" -> "" (spherical) ----- he (Helium) ----------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.18054800E+02 1.000000 - + 2 S 6.55859900E+01 1.000000 - + 3 S 3.64366600E+01 1.000000 - + 4 S 2.02425900E+01 1.000000 - + 5 S 1.12458800E+01 1.000000 - + 6 S 6.24771300E+00 1.000000 - + 7 S 3.47095200E+00 1.000000 - + 8 S 1.92830600E+00 1.000000 - + 9 S 1.07128100E+00 1.000000 - + 10 S 5.95156300E-01 1.000000 - + 11 P 5.19031300E+00 1.000000 - + 12 P 2.59515600E+00 1.000000 - + 13 P 1.29757800E+00 1.000000 - + 14 D 4.40000000E+00 1.000000 - + 15 D 2.00000000E+00 1.000000 + - - Summary of "cd basis" -> "" (cartesian) + Summary of "cd basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - he def2-svp-autoaux 15 31 10s3p2d - + he def2-svp-autoaux 15 29 10s3p2d + NWChem DFT Module ----------------- - - + + he2+ hcth functional + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -304,14 +305,14 @@ task dft gradient Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -327,21 +328,21 @@ task dft gradient AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH Method XC Functional HCTH Exchange Functional 1.000 HCTH Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -353,7 +354,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -368,7 +369,7 @@ task dft gradient dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -377,14 +378,14 @@ task dft gradient XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -5.71032090 Renormalizing density from 4.00 to 3 - + Non-variational initial energy ------------------------------ @@ -393,11 +394,11 @@ task dft gradient 2-e energy = 2.105458 HOMO = -1.160419 LUMO = 0.881790 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -406,18 +407,18 @@ task dft gradient !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 b2 9 a2 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -426,235 +427,288 @@ task dft gradient !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 2.7 - + + WARNING: movecs_in_org=atomic not equal to movecs_in=./he2+.movecs + Time after variat. SCF: 0.3 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52268684 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52268450 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 2.7 + Time prior to 1st pass: 0.3 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 2.999895287877 + Grid integrated density: 2.999621580444 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0268276651 -6.85D+00 1.60D-02 3.61D-02 2.8 - 2.47D-03 2.06D-03 - Grid integrated density: 3.000035221142 + d= 0,ls=0.0,diis 1 -5.0268499923 -6.85D+00 1.60D-02 3.61D-02 0.3 + 2.48D-03 2.06D-03 + Grid integrated density: 2.999788299590 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0356851988 -8.86D-03 1.35D-03 3.43D-04 3.0 - 1.40D-03 6.49D-04 - Grid integrated density: 3.000037891957 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0356995067 -8.85D-03 1.35D-03 3.42D-04 0.4 + 1.39D-03 6.43D-04 + Grid integrated density: 2.999794953502 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0359141626 -2.29D-04 1.94D-04 5.70D-06 3.3 - 6.45D-05 2.57D-06 - Grid integrated density: 3.000040292876 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0359165525 -2.39D-06 4.74D-06 1.77D-08 3.5 - 1.58D-06 9.37D-10 - Grid integrated density: 3.000040351237 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 5 -5.0359165849 -3.23D-08 2.73D-07 1.41D-11 3.8 - 3.88D-07 1.06D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.035916584855 - One electron energy = -8.750945764094 - Coulomb energy = 3.573917939108 - Exchange-Corr. energy = -1.683637894352 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -5.0359272528 -2.28D-04 1.94D-04 5.66D-06 0.4 + 6.51D-05 2.51D-06 + Grid integrated density: 2.999797503008 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0359294128 -2.16D-06 4.58D-06 1.66D-08 0.4 + 1.40D-06 7.85D-10 + Grid integrated density: 2.999797526010 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 5 -5.0359294166 -3.81D-09 2.73D-07 1.46D-11 0.4 + 3.87D-07 1.04D-10 + + + Total DFT energy = -5.035929416566 + One electron energy = -8.750948154671 + Coulomb energy = 3.573895894503 + Exchange-Corr. energy = -1.683626290879 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000040351237 - - Total iterative time = 1.0s + Numeric. integr. density = 2.999797526010 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.366592D+00 Symmetry=a1 - MO Center= 0.0D+00, 3.5D-17, -1.4D-15, r^2= 5.4D-01 + + Vector 1 Occ=1.000000D+00 E=-1.366624D+00 Symmetry=a1 + MO Center= 1.3D-35, -1.3D-17, -2.7D-17, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.466006 1 He s 6 0.466006 2 He s - 2 0.238244 1 He s 7 0.238244 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.111669D+00 Symmetry=b2 - MO Center= -4.6D-55, 1.4D-17, -9.3D-16, r^2= 6.6D-01 + 1 0.466026 1 He s 6 0.466026 2 He s + 2 0.238218 1 He s 7 0.238218 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.111670D+00 Symmetry=b2 + MO Center= 6.4D-37, -2.2D-17, -7.2D-17, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.528598 1 He s 6 -0.528598 2 He s - 2 0.350481 1 He s 7 -0.350481 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.795544D-01 Symmetry=a1 - MO Center= 1.8D-55, 3.5D-17, -1.7D-14, r^2= 1.2D+00 + 1 0.528531 1 He s 6 -0.528531 2 He s + 2 0.350579 1 He s 7 -0.350579 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.796067D-01 Symmetry=a1 + MO Center= 8.7D-38, -2.5D-17, 1.4D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.768762 1 He s 6 0.768762 2 He s - 2 -0.741658 1 He s 7 -0.741658 2 He s - 4 -0.184165 1 He py 9 0.184165 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.971732D-01 Symmetry=b2 - MO Center= -6.9D-69, -1.2D-16, -5.2D-15, r^2= 1.5D+00 + 1 0.768398 1 He s 6 0.768398 2 He s + 2 -0.741521 1 He s 7 -0.741521 2 He s + 4 -0.184954 1 He py 9 0.184954 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.969456D-01 Symmetry=b2 + MO Center= 1.8D-53, 2.0D-18, 4.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.165339 1 He s 7 -1.165339 2 He s - 1 -0.744315 1 He s 6 0.744315 2 He s - 4 0.073663 1 He py 9 0.073663 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.679796D-01 Symmetry=a1 - MO Center= 5.9D-27, 2.3D-16, -1.9D-15, r^2= 6.1D-01 + 2 1.165465 1 He s 7 -1.165465 2 He s + 1 -0.744406 1 He s 6 0.744406 2 He s + 4 0.073438 1 He py 9 0.073438 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.676451D-01 Symmetry=a1 + MO Center= -4.2D-39, -9.5D-17, 4.3D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.591800 1 He py 9 -0.591800 2 He py - 1 0.257504 1 He s 6 0.257504 2 He s - 2 -0.109045 1 He s 7 -0.109045 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.453880D-01 Symmetry=b1 - MO Center= -6.4D-27, 9.7D-16, 1.6D-38, r^2= 6.6D-01 + 4 0.591553 1 He py 9 -0.591553 2 He py + 1 0.258551 1 He s 6 0.258551 2 He s + 2 -0.110024 1 He s 7 -0.110024 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.453183D-01 Symmetry=b1 + MO Center= -1.3D-35, 1.9D-17, -7.0D-57, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 8.453880D-01 Symmetry=a1 - MO Center= 5.1D-28, 1.0D-16, 2.0D-14, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 8.453183D-01 Symmetry=a1 + MO Center= -3.5D-66, -1.1D-17, -1.8D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.238318D+00 Symmetry=a2 - MO Center= 4.3D-34, -9.6D-16, 1.6D-68, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.238112D+00 Symmetry=a2 + MO Center= -2.8D-37, -3.8D-18, -2.2D-89, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.238318D+00 Symmetry=b2 - MO Center= -1.8D-49, 4.7D-19, 5.4D-15, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.238112D+00 Symmetry=b2 + MO Center= 8.6D-78, 0.0D+00, -2.6D-16, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.118666D+00 Symmetry=b2 - MO Center= -1.5D-34, -2.0D-16, 6.6D-16, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.119200D+00 Symmetry=b2 + MO Center= -2.6D-39, 1.1D-16, -1.2D-16, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.981856 1 He py 9 0.981856 2 He py - 2 -0.702113 1 He s 7 0.702113 2 He s - 1 0.178302 1 He s 6 -0.178302 2 He s - - + 4 0.981872 1 He py 9 0.981872 2 He py + 2 -0.701854 1 He s 7 0.701854 2 He s + 1 0.178122 1 He s 6 -0.178122 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.260559D+00 Symmetry=a1 - MO Center= 6.7D-33, -8.3D-16, 9.8D-16, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.260580D+00 Symmetry=a1 + MO Center= 1.6D-34, 1.5D-17, 3.8D-15, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.431481 1 He s 6 0.431481 2 He s - 2 0.267156 1 He s 7 0.267156 2 He s - 4 -0.032471 1 He py 9 0.032471 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.784580D-01 Symmetry=b2 - MO Center= -1.5D-56, 8.0D-16, 6.9D-16, r^2= 7.0D-01 + 1 0.431505 1 He s 6 0.431505 2 He s + 2 0.267131 1 He s 7 0.267131 2 He s + 4 -0.032488 1 He py 9 0.032488 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.784741D-01 Symmetry=b2 + MO Center= -3.8D-32, 1.2D-16, 2.5D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.496530 1 He s 6 -0.496530 2 He s - 2 0.403709 1 He s 7 -0.403709 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.362678D-01 Symmetry=a1 - MO Center= 1.4D-26, -7.9D-15, 6.4D-15, r^2= 1.2D+00 + 1 0.496500 1 He s 6 -0.496500 2 He s + 2 0.403750 1 He s 7 -0.403750 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.363085D-01 Symmetry=a1 + MO Center= -2.5D-36, -9.3D-17, 3.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.766904 1 He s 6 0.766904 2 He s - 2 -0.725183 1 He s 7 -0.725183 2 He s - 4 -0.220568 1 He py 9 0.220568 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.514793D-01 Symmetry=b2 - MO Center= 2.9D-28, 7.7D-15, 1.9D-15, r^2= 1.4D+00 + 1 0.766592 1 He s 6 0.766592 2 He s + 2 -0.725057 1 He s 7 -0.725057 2 He s + 4 -0.221105 1 He py 9 0.221105 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.514407D-01 Symmetry=b2 + MO Center= 1.6D-32, -1.7D-16, 9.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.153859 1 He s 7 -1.153859 2 He s - 1 -0.765887 1 He s 6 0.765887 2 He s - 4 0.068017 1 He py 9 0.068017 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.193018D-01 Symmetry=a1 - MO Center= -6.6D-28, 2.7D-16, 1.3D-15, r^2= 6.1D-01 + 2 1.153919 1 He s 7 -1.153919 2 He s + 1 -0.765928 1 He s 6 0.765928 2 He s + 4 0.067907 1 He py 9 0.067907 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.191435D-01 Symmetry=a1 + MO Center= -1.7D-29, -5.6D-17, 6.2D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.578773 1 He py 9 -0.578773 2 He py - 1 0.316461 1 He s 6 0.316461 2 He s - 2 -0.146437 1 He s 7 -0.146437 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.064439D-01 Symmetry=a1 - MO Center= 4.9D-23, 2.1D-17, -8.7D-15, r^2= 6.6D-01 + 4 0.578567 1 He py 9 -0.578567 2 He py + 1 0.317181 1 He s 6 0.317181 2 He s + 2 -0.147108 1 He s 7 -0.147108 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.064014D-01 Symmetry=a1 + MO Center= -2.3D-48, 1.9D-17, -4.1D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.064439D-01 Symmetry=b1 - MO Center= -4.9D-23, 1.0D-15, -2.8D-31, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.064014D-01 Symmetry=b1 + MO Center= 1.7D-29, 1.9D-17, 5.6D-49, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.314274D+00 Symmetry=b2 - MO Center= -2.2D-47, 2.0D-17, -2.2D-15, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.314115D+00 Symmetry=b2 + MO Center= -5.4D-26, 1.8D-17, -1.0D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.314274D+00 Symmetry=a2 - MO Center= -3.0D-28, -1.1D-15, -9.9D-62, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.314115D+00 Symmetry=a2 + MO Center= 5.4D-26, 0.0D+00, -2.9D-37, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.197189D+00 Symmetry=b2 - MO Center= 1.4D-33, -2.0D-16, -3.9D-16, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.197398D+00 Symmetry=b2 + MO Center= 1.7D-28, -5.6D-17, -1.7D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982335 1 He py 9 0.982335 2 He py - 2 -0.692419 1 He s 7 0.692419 2 He s - 1 0.179128 1 He s 6 -0.179128 2 He s - + 4 0.982342 1 He py 9 0.982342 2 He py + 2 -0.692293 1 He s 7 0.692293 2 He s + 1 0.179037 1 He s 6 -0.179037 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -669,7 +723,7 @@ task dft gradient Expectation value of S2: -------------------------- = 0.7520 (Exact = 0.7500) - + center of mass -------------- @@ -680,26 +734,26 @@ task dft gradient 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.962883 -0.606753 -0.356130 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.962888 -0.606786 -0.356101 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.436459 -3.088497 -1.280268 4.805224 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -0.962883 -0.606753 -0.356130 0.000000 - - + 2 0 2 0 0.436435 -3.088591 -1.280198 4.805224 + 2 0 1 1 -0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -0.962888 -0.606786 -0.356101 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -715,21 +769,21 @@ task dft gradient AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH Method XC Functional HCTH Exchange Functional 1.000 HCTH Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -741,7 +795,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -756,7 +810,7 @@ task dft gradient dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -767,15 +821,15 @@ task dft gradient int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ hcth functional - - + + charge = 1.00 wavefunction = open shell @@ -787,37 +841,37 @@ task dft gradient atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.006813 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.006813 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.006757 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.006757 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.00 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.01 | 0.00 | + | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 1.2s wall: 3.2s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + he2+ hcth147 functional ----------------------- - + NWChem DFT Module ----------------- - - + + he2+ hcth147 functional + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -826,14 +880,14 @@ task dft gradient Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -849,21 +903,21 @@ task dft gradient AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH147 Method XC Functional HCTH147 Exchange Functional 1.000 HCTH147 Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -875,7 +929,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -890,7 +944,7 @@ task dft gradient dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -904,252 +958,281 @@ task dft gradient he2+ hcth functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 4.2 - + + Time after variat. SCF: 0.5 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 4.2 + Time prior to 1st pass: 0.5 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000040260602 + Grid integrated density: 2.999797514637 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26211588 + Heap Space remaining (MW): 0.00 6 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0363249686 -6.86D+00 4.70D-04 4.07D-05 4.3 - 4.92D-04 6.65D-05 - Grid integrated density: 3.000042353132 + d= 0,ls=0.0,diis 1 -5.0363876316 -6.86D+00 4.79D-04 3.97D-05 0.5 + 4.84D-04 6.41D-05 + Grid integrated density: 2.999801788560 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0363485580 -2.36D-05 1.09D-04 2.23D-06 4.5 - 5.27D-05 9.75D-07 - Grid integrated density: 3.000042452946 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0364103039 -2.27D-05 1.08D-04 2.21D-06 0.5 + 5.25D-05 9.73D-07 + Grid integrated density: 2.999802261653 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0363490093 -4.51D-07 2.47D-06 2.01D-09 4.6 - 3.88D-06 7.08D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0364110311 -7.27D-07 2.28D-06 1.81D-09 0.6 + 3.65D-06 6.53D-09 - Total DFT energy = -5.036349009345 - One electron energy = -8.748662436199 - Coulomb energy = 3.568783565803 - Exchange-Corr. energy = -1.681219273432 + Total DFT energy = -5.036411031144 + One electron energy = -8.748675207988 + Coulomb energy = 3.568757875232 + Exchange-Corr. energy = -1.681242832869 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000042452946 - - Total iterative time = 0.4s + Numeric. integr. density = 2.999802261653 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.370885D+00 Symmetry=a1 - MO Center= 1.3D-31, -5.9D-16, 1.2D-11, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.370939D+00 Symmetry=a1 + MO Center= 0.0D+00, 1.9D-17, -6.4D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.464734 1 He s 6 0.464734 2 He s - 2 0.239372 1 He s 7 0.239372 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.115127D+00 Symmetry=b2 - MO Center= 1.5D-29, 6.8D-16, 1.7D-11, r^2= 6.6D-01 + 1 0.464804 1 He s 6 0.464804 2 He s + 2 0.239289 1 He s 7 0.239289 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.115128D+00 Symmetry=b2 + MO Center= -2.1D-54, 2.7D-17, -4.8D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.528004 1 He s 6 -0.528004 2 He s - 2 0.351669 1 He s 7 -0.351669 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.692675D-01 Symmetry=a1 - MO Center= 1.5D-25, 1.1D-14, 5.9D-11, r^2= 1.2D+00 + 1 0.527845 1 He s 6 -0.527845 2 He s + 2 0.351885 1 He s 7 -0.351885 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.697534D-01 Symmetry=a1 + MO Center= 1.9D-27, 7.7D-15, -4.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.772771 1 He s 6 0.772771 2 He s - 2 -0.742697 1 He s 7 -0.742697 2 He s - 4 -0.176337 1 He py 9 0.176337 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.894635D-01 Symmetry=b2 - MO Center= 1.7D-24, -1.1D-14, 3.6D-11, r^2= 1.5D+00 + 1 0.771920 1 He s 6 0.771920 2 He s + 2 -0.742408 1 He s 7 -0.742408 2 He s + 4 -0.178227 1 He py 9 0.178227 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.889757D-01 Symmetry=b2 + MO Center= -5.4D-29, -7.5D-15, -1.5D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.166427 1 He s 7 -1.166427 2 He s - 1 -0.744995 1 He s 6 0.744995 2 He s - 4 0.071808 1 He py 9 0.071808 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.645557D-01 Symmetry=a1 - MO Center= -1.8D-25, 6.7D-18, -5.2D-11, r^2= 6.1D-01 + 2 1.166594 1 He s 7 -1.166594 2 He s + 1 -0.745179 1 He s 6 0.745179 2 He s + 4 0.071457 1 He py 9 0.071457 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.637050D-01 Symmetry=a1 + MO Center= 5.5D-29, -1.6D-16, -4.1D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594174 1 He py 9 -0.594174 2 He py - 1 0.247611 1 He s 6 0.247611 2 He s - 2 -0.099039 1 He s 7 -0.099039 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.420897D-01 Symmetry=a1 - MO Center= -8.1D-20, -9.0D-17, -1.9D-11, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 8.420897D-01 Symmetry=b1 - MO Center= 8.1D-20, -4.4D-16, -3.4D-28, r^2= 6.6D-01 + 4 0.593606 1 He py 9 -0.593606 2 He py + 1 0.250122 1 He s 6 0.250122 2 He s + 2 -0.101381 1 He s 7 -0.101381 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.417983D-01 Symmetry=b1 + MO Center= -1.9D-27, -1.1D-15, -2.4D-36, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.235874D+00 Symmetry=b2 - MO Center= -5.9D-45, 4.7D-19, -6.1D-11, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 8.417983D-01 Symmetry=a1 + MO Center= 7.8D-31, 1.9D-17, 5.9D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.235874D+00 Symmetry=a2 - MO Center= -1.7D-24, 3.7D-16, 9.5D-58, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.235423D+00 Symmetry=a2 + MO Center= 5.4D-29, 9.8D-16, -1.5D-63, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.111939D+00 Symmetry=b2 - MO Center= -1.1D-33, -2.0D-17, 7.8D-12, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.235423D+00 Symmetry=b2 + MO Center= -3.2D-50, 0.0D+00, 1.7D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982001 1 He py 9 0.982001 2 He py - 2 -0.699709 1 He s 7 0.699709 2 He s - 1 0.177223 1 He s 6 -0.177223 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.113531D+00 Symmetry=b2 + MO Center= 0.0D+00, 0.0D+00, 1.9D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982025 1 He py 9 0.982025 2 He py + 2 -0.699320 1 He s 7 0.699320 2 He s + 1 0.176919 1 He s 6 -0.176919 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.265144D+00 Symmetry=a1 - MO Center= 1.4D-32, -5.7D-16, -3.1D-12, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.265192D+00 Symmetry=a1 + MO Center= 1.1D-32, -2.9D-16, 4.3D-15, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.429358 1 He s 6 0.429358 2 He s - 2 0.269162 1 He s 7 0.269162 2 He s - 4 -0.031855 1 He py 9 0.031855 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.834023D-01 Symmetry=b2 - MO Center= 3.7D-56, 5.7D-16, -2.8D-12, r^2= 7.0D-01 + 1 0.429420 1 He s 6 0.429420 2 He s + 2 0.269100 1 He s 7 0.269100 2 He s + 4 -0.031893 1 He py 9 0.031893 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.834912D-01 Symmetry=b2 + MO Center= 6.3D-29, 3.5D-16, 2.9D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.493850 1 He s 6 -0.493850 2 He s - 2 0.407846 1 He s 7 -0.407846 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.226661D-01 Symmetry=a1 - MO Center= 2.1D-28, -1.0D-15, 1.6D-11, r^2= 1.2D+00 + 1 0.493695 1 He s 6 -0.493695 2 He s + 2 0.408053 1 He s 7 -0.408053 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.228736D-01 Symmetry=a1 + MO Center= 1.1D-28, 3.6D-15, 3.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.767614 1 He s 6 0.767614 2 He s - 2 -0.724218 1 He s 7 -0.724218 2 He s - 4 -0.221535 1 He py 9 0.221535 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.368614D-01 Symmetry=b2 - MO Center= 1.7D-31, 1.3D-15, 7.6D-12, r^2= 1.4D+00 + 1 0.766596 1 He s 6 0.766596 2 He s + 2 -0.723786 1 He s 7 -0.723786 2 He s + 4 -0.223306 1 He py 9 0.223306 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.364234D-01 Symmetry=b2 + MO Center= 9.4D-45, -3.7D-15, 1.0D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.153012 1 He s 7 -1.153012 2 He s - 1 -0.767732 1 He s 6 0.767732 2 He s - 4 0.067212 1 He py 9 0.067212 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.145510D-01 Symmetry=a1 - MO Center= -2.4D-33, 2.2D-16, 4.2D-12, r^2= 6.1D-01 + 2 1.153007 1 He s 7 -1.153007 2 He s + 1 -0.767859 1 He s 6 0.767859 2 He s + 4 0.067092 1 He py 9 0.067092 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.140747D-01 Symmetry=a1 + MO Center= -2.0D-29, 7.1D-17, 7.2D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.578438 1 He py 9 -0.578438 2 He py - 1 0.317623 1 He s 6 0.317623 2 He s - 2 -0.147538 1 He s 7 -0.147538 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.009755D-01 Symmetry=a1 - MO Center= -3.7D-25, -1.7D-16, -1.7D-11, r^2= 6.6D-01 + 4 0.577755 1 He py 9 -0.577755 2 He py + 1 0.319989 1 He s 6 0.319989 2 He s + 2 -0.149752 1 He s 7 -0.149752 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.007008D-01 Symmetry=a1 + MO Center= -2.0D-29, -1.7D-16, -4.6D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.009755D-01 Symmetry=b1 - MO Center= 3.7D-25, 5.3D-16, -7.8D-35, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.007008D-01 Symmetry=b1 + MO Center= -7.3D-29, 1.8D-16, 5.7D-38, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.308770D+00 Symmetry=b2 - MO Center= -1.8D-21, 2.4D-16, -3.3D-12, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.308363D+00 Symmetry=b2 + MO Center= 6.7D-46, 2.0D-16, -1.1D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.308770D+00 Symmetry=a2 - MO Center= 1.8D-21, -5.6D-16, -9.3D-31, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.308363D+00 Symmetry=a2 + MO Center= -6.3D-29, -2.2D-16, 3.2D-61, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.188646D+00 Symmetry=b2 - MO Center= 3.1D-29, -2.7D-17, -1.5D-12, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.189637D+00 Symmetry=b2 + MO Center= 3.0D-36, -2.2D-16, -1.9D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982390 1 He py 9 0.982390 2 He py - 2 -0.691404 1 He s 7 0.691404 2 He s - 1 0.178642 1 He s 6 -0.178642 2 He s - + 4 0.982398 1 He py 9 0.982398 2 He py + 2 -0.691289 1 He s 7 0.691289 2 He s + 1 0.178521 1 He s 6 -0.178521 2 He s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 6 9 8 10 overlap 0.999 0.999 0.997 0.999 0.997 1.000 1.000 1.000 1.000 1.000 @@ -1157,7 +1240,7 @@ he2+ hcth functional Expectation value of S2: -------------------------- = 0.7520 (Exact = 0.7500) - + center of mass -------------- @@ -1168,26 +1251,26 @@ he2+ hcth functional 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 0.000000 0.000000 - - 2 2 0 0 -0.967056 -0.608624 -0.358433 0.000000 + 1 0 1 0 0.000000 0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.967034 -0.608672 -0.358362 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.433092 -3.088833 -1.283299 4.805224 - 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 - 2 0 0 2 -0.967056 -0.608624 -0.358433 0.000000 - - + 2 0 2 0 0.433000 -3.089082 -1.283142 4.805224 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -0.967034 -0.608672 -0.358362 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -1203,21 +1286,21 @@ he2+ hcth functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH147 Method XC Functional HCTH147 Exchange Functional 1.000 HCTH147 Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1229,7 +1312,7 @@ he2+ hcth functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1244,7 +1327,7 @@ he2+ hcth functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1255,15 +1338,15 @@ he2+ hcth functional int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ hcth147 functional - - + + charge = 1.00 wavefunction = open shell @@ -1275,9 +1358,9 @@ he2+ hcth functional atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.006361 -0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.006361 -0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.006338 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.006338 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -1286,26 +1369,26 @@ he2+ hcth functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.4s wall: 0.8s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + he2+ hcth147@tz2p functional ---------------------------- - + NWChem DFT Module ----------------- - - + + he2+ hcth147@tz2p functional + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -1314,14 +1397,14 @@ he2+ hcth functional Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1337,21 +1420,21 @@ he2+ hcth functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH147@TZ2P Method XC Functional HCTH147@TZ2P Exchange Functional 1.000 HCTH147@TZ2P Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1363,7 +1446,7 @@ he2+ hcth functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1378,7 +1461,7 @@ he2+ hcth functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1392,248 +1475,267 @@ he2+ hcth functional he2+ hcth147 functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a2 10 b2 - - + 6 b1 7 a1 8 a2 9 b2 10 b2 + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 5.4 - + + Time after variat. SCF: 0.6 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 5.4 + Time prior to 1st pass: 0.6 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000042579440 + Grid integrated density: 2.999802320004 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0388923897 -6.86D+00 3.00D-05 1.21D-07 5.6 - 1.74D-05 8.30D-08 - Grid integrated density: 3.000042568924 + d= 0,ls=0.0,diis 1 -5.0389541816 -6.86D+00 3.00D-05 1.22D-07 0.7 + 1.74D-05 8.28D-08 + Grid integrated density: 2.999802479285 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0388923211 6.86D-08 4.79D-06 4.29D-09 5.7 - 2.67D-06 2.67D-09 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -5.0389542260 -4.44D-08 4.80D-06 4.32D-09 0.7 + 2.66D-06 2.65D-09 - Total DFT energy = -5.038892321126 - One electron energy = -8.748773518035 - Coulomb energy = 3.569050472259 - Exchange-Corr. energy = -1.683918409832 + Total DFT energy = -5.038954225982 + One electron energy = -8.748787714297 + Coulomb energy = 3.569027879341 + Exchange-Corr. energy = -1.683943525507 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000042568924 - - Total iterative time = 0.3s + Numeric. integr. density = 2.999802479285 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.371718D+00 Symmetry=a1 - MO Center= 6.2D-33, 4.1D-16, 1.8D-13, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.371772D+00 Symmetry=a1 + MO Center= 3.0D-38, -4.4D-18, -6.4D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.464796 1 He s 6 0.464796 2 He s - 2 0.239316 1 He s 7 0.239316 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.115990D+00 Symmetry=b2 - MO Center= -1.2D-27, -2.9D-16, 1.7D-13, r^2= 6.6D-01 + 1 0.464866 1 He s 6 0.464866 2 He s + 2 0.239234 1 He s 7 0.239234 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.115991D+00 Symmetry=b2 + MO Center= -1.6D-37, 2.9D-17, -4.8D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.528067 1 He s 6 -0.528067 2 He s - 2 0.351567 1 He s 7 -0.351567 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.685045D-01 Symmetry=a1 - MO Center= 5.8D-28, 3.9D-15, -7.6D-14, r^2= 1.2D+00 + 1 0.527909 1 He s 6 -0.527909 2 He s + 2 0.351783 1 He s 7 -0.351783 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.689901D-01 Symmetry=a1 + MO Center= 1.2D-38, 4.0D-17, -4.8D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.772767 1 He s 6 0.772767 2 He s - 2 -0.742726 1 He s 7 -0.742726 2 He s - 4 -0.176265 1 He py 9 0.176265 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.887130D-01 Symmetry=b2 - MO Center= -7.0D-24, -4.2D-15, 1.6D-14, r^2= 1.5D+00 + 1 0.771918 1 He s 6 0.771918 2 He s + 2 -0.742437 1 He s 7 -0.742437 2 He s + 4 -0.178151 1 He py 9 0.178151 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.882256D-01 Symmetry=b2 + MO Center= -7.0D-31, -3.5D-16, -1.5D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.166441 1 He s 7 -1.166441 2 He s - 1 -0.744947 1 He s 6 0.744947 2 He s - 4 0.071831 1 He py 9 0.071831 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.638204D-01 Symmetry=a1 - MO Center= -1.8D-26, 7.7D-17, -1.1D-13, r^2= 6.1D-01 + 2 1.166608 1 He s 7 -1.166608 2 He s + 1 -0.745131 1 He s 6 0.745131 2 He s + 4 0.071480 1 He py 9 0.071480 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.629713D-01 Symmetry=a1 + MO Center= -6.6D-30, -1.0D-16, -4.1D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594195 1 He py 9 -0.594195 2 He py - 1 0.247508 1 He s 6 0.247508 2 He s - 2 -0.098958 1 He s 7 -0.098958 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.413423D-01 Symmetry=a1 - MO Center= -1.9D-23, 1.0D-16, 1.0D-14, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 8.413423D-01 Symmetry=b1 - MO Center= 1.9D-23, 2.0D-15, 3.5D-32, r^2= 6.6D-01 + 4 0.593629 1 He py 9 -0.593629 2 He py + 1 0.250013 1 He s 6 0.250013 2 He s + 2 -0.101295 1 He s 7 -0.101295 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.410512D-01 Symmetry=b1 + MO Center= 6.7D-30, -1.1D-17, -2.6D-46, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.235114D+00 Symmetry=b2 - MO Center= -1.0D-45, -3.1D-16, -1.9D-13, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 8.410512D-01 Symmetry=a1 + MO Center= -2.0D-60, 1.9D-17, 5.9D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.235114D+00 Symmetry=a2 - MO Center= 7.0D-24, -1.8D-15, -1.2D-57, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.234665D+00 Symmetry=a2 + MO Center= 5.9D-31, 1.8D-17, -4.8D-75, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.111194D+00 Symmetry=b2 - MO Center= -2.2D-33, 3.6D-18, -3.8D-15, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.234665D+00 Symmetry=b2 + MO Center= -1.9D-75, 0.0D+00, 1.8D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.981999 1 He py 9 0.981999 2 He py - 2 -0.699736 1 He s 7 0.699736 2 He s - 1 0.177234 1 He s 6 -0.177234 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.112784D+00 Symmetry=b2 + MO Center= -2.5D-35, -5.6D-17, 2.0D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982024 1 He py 9 0.982024 2 He py + 2 -0.699349 1 He s 7 0.699349 2 He s + 1 0.176932 1 He s 6 -0.176932 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.265936D+00 Symmetry=a1 - MO Center= -4.3D-33, -1.0D-15, -4.4D-13, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.265984D+00 Symmetry=a1 + MO Center= 1.1D-34, -4.2D-17, 4.3D-15, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.429433 1 He s 6 0.429433 2 He s - 2 0.269098 1 He s 7 0.269098 2 He s - 4 -0.031848 1 He py 9 0.031848 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.842372D-01 Symmetry=b2 - MO Center= -7.9D-30, 1.2D-15, -3.8D-13, r^2= 7.0D-01 + 1 0.429494 1 He s 6 0.429494 2 He s + 2 0.269035 1 He s 7 0.269035 2 He s + 4 -0.031885 1 He py 9 0.031885 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.843263D-01 Symmetry=b2 + MO Center= 3.5D-35, -2.3D-16, 2.8D-15, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.493925 1 He s 6 -0.493925 2 He s - 2 0.407729 1 He s 7 -0.407729 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.219362D-01 Symmetry=a1 - MO Center= 2.0D-27, -1.1D-14, 4.7D-13, r^2= 1.2D+00 + 1 0.493771 1 He s 6 -0.493771 2 He s + 2 0.407936 1 He s 7 -0.407936 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.221436D-01 Symmetry=a1 + MO Center= -1.2D-30, -1.5D-16, 3.4D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.767613 1 He s 6 0.767613 2 He s - 2 -0.724254 1 He s 7 -0.724254 2 He s - 4 -0.221472 1 He py 9 0.221472 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.361358D-01 Symmetry=b2 - MO Center= -1.1D-45, 1.1D-14, 2.2D-13, r^2= 1.4D+00 + 1 0.766599 1 He s 6 0.766599 2 He s + 2 -0.723825 1 He s 7 -0.723825 2 He s + 4 -0.223237 1 He py 9 0.223237 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.356986D-01 Symmetry=b2 + MO Center= 9.1D-35, 1.7D-17, 1.0D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.153033 1 He s 7 -1.153033 2 He s - 1 -0.767679 1 He s 6 0.767679 2 He s - 4 0.067239 1 He py 9 0.067239 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.138727D-01 Symmetry=a1 - MO Center= -1.3D-33, -1.0D-16, -1.4D-13, r^2= 6.1D-01 + 2 1.153027 1 He s 7 -1.153027 2 He s + 1 -0.767806 1 He s 6 0.767806 2 He s + 4 0.067121 1 He py 9 0.067121 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.133983D-01 Symmetry=a1 + MO Center= -1.9D-28, 1.2D-16, 7.2D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.578463 1 He py 9 -0.578463 2 He py - 1 0.317524 1 He s 6 0.317524 2 He s - 2 -0.147474 1 He s 7 -0.147474 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.002675D-01 Symmetry=a1 - MO Center= -1.9D-46, -8.7D-18, 1.2D-13, r^2= 6.6D-01 + 4 0.577782 1 He py 9 -0.577782 2 He py + 1 0.319883 1 He s 6 0.319883 2 He s + 2 -0.149681 1 He s 7 -0.149681 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.999930D-01 Symmetry=a1 + MO Center= 1.4D-48, 1.9D-17, -4.6D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.002675D-01 Symmetry=b1 - MO Center= -2.0D-27, -7.1D-16, 6.1D-35, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 8.999930D-01 Symmetry=b1 + MO Center= 1.9D-28, 1.9D-17, 3.9D-49, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.308038D+00 Symmetry=b2 - MO Center= -3.0D-24, -1.1D-16, 7.8D-14, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.307632D+00 Symmetry=b2 + MO Center= 9.6D-30, 1.8D-17, -1.1D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.308038D+00 Symmetry=a2 - MO Center= 3.0D-24, 8.1D-16, 1.2D-34, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.307632D+00 Symmetry=a2 + MO Center= -9.6D-30, -1.1D-16, -8.1D-45, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.187917D+00 Symmetry=b2 - MO Center= -8.9D-33, 5.9D-17, 7.8D-14, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.188904D+00 Symmetry=b2 + MO Center= -3.5D-37, 0.0D+00, -1.9D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982388 1 He py 9 0.982388 2 He py - 2 -0.691438 1 He s 7 0.691438 2 He s - 1 0.178660 1 He s 6 -0.178660 2 He s - + 4 0.982396 1 He py 9 0.982396 2 He py + 2 -0.691325 1 He s 7 0.691325 2 He s + 1 0.178540 1 He s 6 -0.178540 2 He s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 7 6 9 8 10 overlap 0.999 0.999 0.997 0.999 0.997 1.000 1.000 1.000 1.000 1.000 @@ -1641,7 +1743,7 @@ he2+ hcth147 functional Expectation value of S2: -------------------------- = 0.7520 (Exact = 0.7500) - + center of mass -------------- @@ -1652,26 +1754,26 @@ he2+ hcth147 functional 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 -0.000000 0.000000 0.000000 - - 2 2 0 0 -0.966861 -0.608504 -0.358357 0.000000 + 1 0 1 0 -0.000000 -0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.966839 -0.608553 -0.358286 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.433266 -3.088666 -1.283292 4.805224 - 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 - 2 0 0 2 -0.966861 -0.608504 -0.358357 0.000000 - - + 2 0 2 0 0.433173 -3.088915 -1.283136 4.805224 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -0.966839 -0.608553 -0.358286 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -1687,21 +1789,21 @@ he2+ hcth147 functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- HCTH147@TZ2P Method XC Functional HCTH147@TZ2P Exchange Functional 1.000 HCTH147@TZ2P Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1713,7 +1815,7 @@ he2+ hcth147 functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1728,7 +1830,7 @@ he2+ hcth147 functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1739,15 +1841,15 @@ he2+ hcth147 functional int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ hcth147@tz2p functional - - + + charge = 1.00 wavefunction = open shell @@ -1759,9 +1861,9 @@ he2+ hcth147 functional atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.006339 -0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.006339 -0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.006317 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.006317 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -1770,26 +1872,26 @@ he2+ hcth147 functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.4s wall: 1.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + he2+ Becke 1997 functional -------------------------- - + NWChem DFT Module ----------------- - - + + he2+ Becke 1997 functional + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -1798,14 +1900,14 @@ he2+ hcth147 functional Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1821,22 +1923,22 @@ he2+ hcth147 functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1997-1 Method XC Potential Hartree-Fock (Exact) Exchange 0.210 Becke 1997-1 Exchange Functional 1.000 Becke 1997-1 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1848,7 +1950,7 @@ he2+ hcth147 functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1863,7 +1965,7 @@ he2+ hcth147 functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1877,249 +1979,304 @@ he2+ hcth147 functional he2+ hcth147@tz2p functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a2 10 b2 - - + 6 b1 7 a1 8 a2 9 b2 10 b2 + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 6.5 - + + Time after variat. SCF: 0.8 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 6.5 + Time prior to 1st pass: 0.8 + + #quartets = 1.560D+02 #integrals = 4.020D+02 #direct = 0.0% #cached =100.0% + + + Integral file = ./he2+.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 58084 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000042536101 + Grid integrated density: 2.999802464687 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0091930635 -6.83D+00 3.37D-04 6.52D-05 6.7 - 1.25D-03 5.63D-04 - Grid integrated density: 3.000053572874 + d= 0,ls=0.0,diis 1 -5.0092263210 -6.83D+00 3.50D-04 6.94D-05 0.8 + 1.26D-03 5.67D-04 + Grid integrated density: 2.999821220797 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0093537742 -1.61D-04 2.23D-04 7.85D-06 7.0 - 9.99D-05 3.67D-06 - Grid integrated density: 3.000056738944 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0093569811 -3.21D-06 4.51D-06 1.73D-08 7.1 - 1.84D-05 1.02D-07 - Grid integrated density: 3.000057187273 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0093571942 -2.13D-07 6.04D-07 7.44D-11 7.3 - 5.36D-07 2.22D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.009357194190 - One electron energy = -8.746137287361 - Coulomb energy = 3.564786489347 - Exchange-Corr. energy = -1.652755530657 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0093891151 -1.63D-04 2.24D-04 7.89D-06 0.9 + 1.01D-04 3.70D-06 + Grid integrated density: 2.999825513612 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0093922876 -3.17D-06 4.41D-06 1.68D-08 0.9 + 1.84D-05 1.01D-07 + Grid integrated density: 2.999825810868 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0093923175 -2.99D-08 6.08D-07 7.72D-11 0.9 + 5.33D-07 2.20D-10 + + + Total DFT energy = -5.009392317468 + One electron energy = -8.746136038888 + Coulomb energy = 3.564756462623 + Exchange-Corr. energy = -1.652761875684 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000057187273 - - Total iterative time = 0.8s + Numeric. integr. density = 2.999825810868 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.460289D+00 Symmetry=a1 - MO Center= 2.1D-32, 1.6D-16, -1.2D-15, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.460324D+00 Symmetry=a1 + MO Center= 2.4D-40, -5.5D-16, -3.7D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.466239 1 He s 6 0.466239 2 He s - 2 0.238198 1 He s 7 0.238198 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.195669D+00 Symmetry=b2 - MO Center= -6.2D-54, -3.8D-16, -8.0D-16, r^2= 6.6D-01 + 1 0.466278 1 He s 6 0.466278 2 He s + 2 0.238152 1 He s 7 0.238152 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.195666D+00 Symmetry=b2 + MO Center= 5.0D-36, 4.2D-16, -2.8D-16, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.529244 1 He s 6 -0.529244 2 He s - 2 0.350161 1 He s 7 -0.350161 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.206187D-01 Symmetry=a1 - MO Center= -1.3D-27, -1.1D-14, -1.3D-14, r^2= 1.2D+00 + 1 0.529162 1 He s 6 -0.529162 2 He s + 2 0.350272 1 He s 7 -0.350272 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.208819D-01 Symmetry=a1 + MO Center= -4.9D-27, -1.3D-14, -2.5D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.775597 1 He s 6 0.775597 2 He s - 2 -0.744354 1 He s 7 -0.744354 2 He s - 4 -0.167820 1 He py 9 0.167820 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.391008D-01 Symmetry=b2 - MO Center= -5.2D-31, 1.1D-14, -4.0D-15, r^2= 1.5D+00 + 1 0.775258 1 He s 6 0.775258 2 He s + 2 -0.744255 1 He s 7 -0.744255 2 He s + 4 -0.168592 1 He py 9 0.168592 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.387422D-01 Symmetry=b2 + MO Center= -3.5D-31, 1.3D-14, -7.9D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.170593 1 He s 7 -1.170593 2 He s - 1 -0.744867 1 He s 6 0.744867 2 He s - 4 0.066904 1 He py 9 0.066904 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.343958D-01 Symmetry=a1 - MO Center= -3.7D-28, 4.0D-16, -1.2D-15, r^2= 6.1D-01 + 2 1.170704 1 He s 7 -1.170704 2 He s + 1 -0.744968 1 He s 6 0.744968 2 He s + 4 0.066686 1 He py 9 0.066686 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.339227D-01 Symmetry=a1 + MO Center= -9.9D-30, -1.5D-17, -1.7D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.596671 1 He py 9 -0.596671 2 He py - 1 0.235658 1 He s 6 0.235658 2 He s - 2 -0.088913 1 He s 7 -0.088913 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.138349D-01 Symmetry=a1 - MO Center= -8.4D-46, 1.0D-16, 1.5D-14, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.138349D-01 Symmetry=b1 - MO Center= 1.7D-27, 3.2D-18, 4.8D-36, r^2= 6.6D-01 + 4 0.596452 1 He py 9 -0.596452 2 He py + 1 0.236694 1 He s 6 0.236694 2 He s + 2 -0.089863 1 He s 7 -0.089863 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.137026D-01 Symmetry=b1 + MO Center= 4.9D-27, 1.9D-17, -9.7D-48, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.314056D+00 Symmetry=b2 - MO Center= 1.9D-27, -8.8D-17, 4.2D-15, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 9.137026D-01 Symmetry=a1 + MO Center= 2.5D-61, 1.9D-17, 3.1D-15, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.314056D+00 Symmetry=a2 - MO Center= -1.9D-27, 2.7D-17, 8.3D-40, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.313904D+00 Symmetry=a2 + MO Center= -2.0D-33, -2.0D-16, -3.0D-80, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.200081D+00 Symmetry=b2 - MO Center= -1.5D-36, -1.3D-16, 5.6D-16, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.313904D+00 Symmetry=b2 + MO Center= 2.3D-78, 0.0D+00, 9.7D-16, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982363 1 He py 9 0.982363 2 He py - 2 -0.693480 1 He s 7 0.693480 2 He s - 1 0.174033 1 He s 6 -0.174033 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.201048D+00 Symmetry=b2 + MO Center= -2.2D-35, -5.6D-17, 9.9D-17, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982377 1 He py 9 0.982377 2 He py + 2 -0.693235 1 He s 7 0.693235 2 He s + 1 0.173847 1 He s 6 -0.173847 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.305813D+00 Symmetry=a1 - MO Center= 3.3D-33, -1.1D-16, 1.3D-15, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.305832D+00 Symmetry=a1 + MO Center= 1.9D-35, 1.1D-17, 2.7D-15, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.422465 1 He s 6 0.422465 2 He s - 2 0.274769 1 He s 7 0.274769 2 He s - 4 -0.033703 1 He py 9 0.033703 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.257847D-01 Symmetry=b2 - MO Center= 2.3D-31, 1.4D-16, 9.1D-16, r^2= 7.2D-01 + 1 0.422481 1 He s 6 0.422481 2 He s + 2 0.274753 1 He s 7 0.274753 2 He s + 4 -0.033712 1 He py 9 0.033712 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.258214D-01 Symmetry=b2 + MO Center= 9.1D-33, -1.3D-16, 1.8D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.482442 1 He s 6 -0.482442 2 He s - 2 0.424866 1 He s 7 -0.424866 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.931662D-01 Symmetry=a1 - MO Center= 1.2D-35, -6.0D-17, 9.0D-15, r^2= 1.2D+00 + 1 0.482401 1 He s 6 -0.482401 2 He s + 2 0.424924 1 He s 7 -0.424924 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.931721D-01 Symmetry=a1 + MO Center= -3.8D-27, 1.1D-14, 2.1D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.756748 1 He s 6 0.756748 2 He s - 2 -0.715880 1 He s 7 -0.715880 2 He s - 4 -0.245117 1 He py 9 0.245117 2 He py - - Vector 4 Occ=0.000000D+00 E= 7.091034D-01 Symmetry=b2 - MO Center= 2.0D-47, 8.4D-17, 2.7D-15, r^2= 1.4D+00 + 1 0.756543 1 He s 6 0.756543 2 He s + 2 -0.715790 1 He s 7 -0.715790 2 He s + 4 -0.245431 1 He py 9 0.245431 2 He py + + Vector 4 Occ=0.000000D+00 E= 7.089252D-01 Symmetry=b2 + MO Center= 4.1D-28, -1.0D-14, 6.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.148485 1 He s 7 -1.148485 2 He s - 1 -0.775367 1 He s 6 0.775367 2 He s - 4 0.064771 1 He py 9 0.064771 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.937952D-01 Symmetry=a1 - MO Center= -6.9D-28, -1.0D-17, 2.9D-15, r^2= 6.0D-01 + 2 1.148509 1 He s 7 -1.148509 2 He s + 1 -0.775405 1 He s 6 0.775405 2 He s + 4 0.064704 1 He py 9 0.064704 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.937212D-01 Symmetry=a1 + MO Center= -2.1D-32, 4.5D-17, 6.6D-15, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.568740 1 He py 9 -0.568740 2 He py - 1 0.351170 1 He s 6 0.351170 2 He s - 2 -0.175282 1 He s 7 -0.175282 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.677933D-01 Symmetry=b1 - MO Center= 6.9D-28, 3.2D-18, 4.3D-53, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 9.677933D-01 Symmetry=a1 - MO Center= 1.8D-63, 2.1D-17, -1.3D-14, r^2= 6.6D-01 + 4 0.568604 1 He py 9 -0.568604 2 He py + 1 0.351591 1 He s 6 0.351591 2 He s + 2 -0.175677 1 He s 7 -0.175677 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.677346D-01 Symmetry=a1 + MO Center= -1.1D-44, -1.1D-17, -3.0D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.381517D+00 Symmetry=a2 - MO Center= -2.3D-31, -6.2D-17, 1.7D-76, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 9.677346D-01 Symmetry=b1 + MO Center= 3.8D-27, 1.9D-17, 6.8D-46, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.381517D+00 Symmetry=b2 - MO Center= 2.6D-39, 4.7D-19, -3.1D-15, r^2= 7.2D-01 + 3 0.677136 1 He px 8 0.677136 2 He px + + Vector 8 Occ=0.000000D+00 E= 1.381441D+00 Symmetry=b2 + MO Center= 4.5D-71, -3.8D-18, -7.0D-15, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.270255D+00 Symmetry=b2 - MO Center= -3.7D-48, 9.2D-18, -5.2D-16, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.381441D+00 Symmetry=a2 + MO Center= -4.1D-28, 0.0D+00, 1.2D-68, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982546 1 He py 9 0.982546 2 He py - 2 -0.688683 1 He s 7 0.688683 2 He s - 1 0.176829 1 He s 6 -0.176829 2 He s - + 3 0.741445 1 He px 8 -0.741445 2 He px + + Vector 10 Occ=0.000000D+00 E= 2.270549D+00 Symmetry=b2 + MO Center= -3.3D-35, -1.7D-16, -1.1D-15, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982550 1 He py 9 0.982550 2 He py + 2 -0.688608 1 He s 7 0.688608 2 He s + 1 0.176773 1 He s 6 -0.176773 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -2134,7 +2291,7 @@ he2+ hcth147@tz2p functional Expectation value of S2: -------------------------- = 0.7531 (Exact = 0.7500) - + center of mass -------------- @@ -2145,26 +2302,29 @@ he2+ hcth147@tz2p functional 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.971483 -0.606328 -0.365155 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.971485 -0.606348 -0.365137 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.439467 -3.086138 -1.279620 4.805224 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -0.971483 -0.606328 -0.365155 0.000000 + 2 0 2 0 0.439397 -3.086247 -1.279581 4.805224 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -0.971485 -0.606348 -0.365137 0.000000 + + Parallel integral file used 2 records with 0 large values + General Information ------------------- SCF calculation type: DFT @@ -2180,22 +2340,22 @@ he2+ hcth147@tz2p functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1997-1 Method XC Potential Hartree-Fock (Exact) Exchange 0.210 Becke 1997-1 Exchange Functional 1.000 Becke 1997-1 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -2207,7 +2367,7 @@ he2+ hcth147@tz2p functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2222,7 +2382,7 @@ he2+ hcth147@tz2p functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2233,15 +2393,15 @@ he2+ hcth147@tz2p functional int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ Becke 1997 functional - - + + charge = 1.00 wavefunction = open shell @@ -2253,9 +2413,9 @@ he2+ hcth147@tz2p functional atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 0.002271 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 -0.002271 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 0.002257 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 -0.002257 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -2264,27 +2424,27 @@ he2+ hcth147@tz2p functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.5s wall: 1.5s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + XC perdew91 ----------- perdew91 is a nonlocal functional; adding pw91lda local functional. - + NWChem DFT Module ----------------- - - + + XC perdew91 + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -2293,14 +2453,14 @@ he2+ hcth147@tz2p functional Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2316,21 +2476,21 @@ he2+ hcth147@tz2p functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Perdew 1991 Exchange Functional 1.000 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2342,7 +2502,7 @@ he2+ hcth147@tz2p functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2357,7 +2517,7 @@ he2+ hcth147@tz2p functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2371,256 +2531,291 @@ he2+ hcth147@tz2p functional he2+ Becke 1997 functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 a1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a2 10 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - Time after variat. SCF: 8.1 - + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 b2 5 a1 + 6 a1 7 b1 8 b2 9 a2 10 b2 + + Time after variat. SCF: 1.0 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 8.1 + Time prior to 1st pass: 1.0 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000057086126 + Grid integrated density: 2.999825806213 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 58 - Stack Space remaining (MW): 26.21 26211588 + Heap Space remaining (MW): 0.00 6 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0088444669 -6.83D+00 1.57D-03 4.61D-04 8.4 - 1.59D-03 6.89D-04 - Grid integrated density: 3.000030207623 + d= 0,ls=0.0,diis 1 -5.0088454001 -6.83D+00 1.55D-03 4.52D-04 1.0 + 1.60D-03 6.97D-04 + Grid integrated density: 2.999781593548 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0091731915 -3.29D-04 1.86D-04 4.32D-06 8.5 - 1.78D-04 7.20D-06 - Grid integrated density: 3.000026772782 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0091743716 -3.29D-04 1.90D-04 4.46D-06 1.0 + 1.81D-04 7.38D-06 + Grid integrated density: 2.999776342150 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0091765917 -3.40D-06 2.26D-06 9.61D-10 8.6 - 2.94D-06 7.55D-09 - Grid integrated density: 3.000026619030 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0091778291 -3.46D-06 1.87D-06 5.70D-10 1.0 + 2.95D-06 7.29D-09 + Grid integrated density: 2.999776342117 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0091764846 1.07D-07 3.80D-07 9.31D-11 8.7 - 1.29D-07 5.85D-12 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.009176484647 - One electron energy = -8.747091898856 - Coulomb energy = 3.563339641432 - Exchange-Corr. energy = -1.650173361704 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0091778312 -2.09D-09 3.52D-07 9.06D-11 1.0 + 9.26D-08 4.15D-12 + + + Total DFT energy = -5.009177831150 + One electron energy = -8.747161557862 + Coulomb energy = 3.563476767495 + Exchange-Corr. energy = -1.650242175265 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000026619030 - - Total iterative time = 0.6s + Numeric. integr. density = 2.999776342117 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.367644D+00 Symmetry=a1 - MO Center= 0.0D+00, -8.8D-17, -1.6D-12, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.367600D+00 Symmetry=a1 + MO Center= 8.4D-32, -1.1D-15, 1.3D-11, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.461475 1 He s 6 0.461475 2 He s - 2 0.242317 1 He s 7 0.242317 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.110365D+00 Symmetry=b2 - MO Center= -4.2D-36, 4.4D-17, -9.1D-12, r^2= 6.6D-01 + 1 0.461518 1 He s 6 0.461518 2 He s + 2 0.242272 1 He s 7 0.242272 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.110312D+00 Symmetry=b2 + MO Center= -1.0D-48, 1.1D-15, -3.8D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.524773 1 He s 6 -0.524773 2 He s - 2 0.356593 1 He s 7 -0.356593 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.570802D-01 Symmetry=a1 - MO Center= -1.9D-26, 1.2D-15, 1.1D-10, r^2= 1.2D+00 + 1 0.524753 1 He s 6 -0.524753 2 He s + 2 0.356614 1 He s 7 -0.356614 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.574254D-01 Symmetry=a1 + MO Center= 4.3D-24, -4.1D-15, 1.5D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.775250 1 He s 6 0.775250 2 He s - 2 -0.742069 1 He s 7 -0.742069 2 He s - 4 -0.174689 1 He py 9 0.174689 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.750880D-01 Symmetry=b2 - MO Center= 1.8D-31, -1.4D-15, 2.4D-11, r^2= 1.5D+00 + 1 0.774975 1 He s 6 0.774975 2 He s + 2 -0.741987 1 He s 7 -0.741987 2 He s + 4 -0.175281 1 He py 9 0.175281 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.752102D-01 Symmetry=b2 + MO Center= 6.8D-24, 4.1D-15, 3.1D-11, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.166163 1 He s 7 -1.166163 2 He s - 1 -0.747636 1 He s 6 0.747636 2 He s - 4 0.069929 1 He py 9 0.069929 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.598585D-01 Symmetry=a1 - MO Center= 9.6D-33, 1.6D-16, 3.7D-11, r^2= 6.1D-01 + 2 1.166197 1 He s 7 -1.166197 2 He s + 1 -0.747665 1 He s 6 0.747665 2 He s + 4 0.069864 1 He py 9 0.069864 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.596677D-01 Symmetry=a1 + MO Center= 1.6D-24, -2.1D-16, 6.8D-11, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594656 1 He py 9 -0.594656 2 He py - 1 0.245953 1 He s 6 0.245953 2 He s - 2 -0.096557 1 He s 7 -0.096557 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.389690D-01 Symmetry=a1 - MO Center= -9.3D-28, 1.0D-16, -1.5D-10, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 8.389690D-01 Symmetry=b1 - MO Center= 2.0D-26, 3.2D-18, 8.6D-33, r^2= 6.6D-01 + 4 0.594481 1 He py 9 -0.594481 2 He py + 1 0.246736 1 He s 6 0.246736 2 He s + 2 -0.097292 1 He s 7 -0.097292 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.389186D-01 Symmetry=b1 + MO Center= -6.0D-24, 1.9D-17, 1.0D-42, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.234881D+00 Symmetry=b2 - MO Center= 4.3D-27, -8.8D-17, -1.4D-11, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 8.389186D-01 Symmetry=a1 + MO Center= -1.9D-51, 1.9D-17, -2.3D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.234881D+00 Symmetry=a2 - MO Center= -4.3D-27, 1.2D-16, -1.4D-42, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.234739D+00 Symmetry=a2 + MO Center= -6.8D-24, 1.8D-17, 1.3D-56, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.116773D+00 Symmetry=b2 - MO Center= 1.2D-36, -4.3D-18, -1.1D-12, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.234739D+00 Symmetry=b2 + MO Center= 2.1D-60, 0.0D+00, -2.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982128 1 He py 9 0.982128 2 He py - 2 -0.697653 1 He s 7 0.697653 2 He s - 1 0.175687 1 He s 6 -0.175687 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.117187D+00 Symmetry=b2 + MO Center= 3.7D-36, 0.0D+00, -9.7D-12, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982132 1 He py 9 0.982132 2 He py + 2 -0.697586 1 He s 7 0.697586 2 He s + 1 0.175625 1 He s 6 -0.175625 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.254790D+00 Symmetry=a1 - MO Center= 2.3D-32, 3.3D-16, 1.8D-11, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.254748D+00 Symmetry=a1 + MO Center= 3.7D-36, 1.2D-16, -1.0D-11, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.431417 1 He s 6 0.431417 2 He s - 2 0.267023 1 He s 7 0.267023 2 He s - 4 -0.033301 1 He py 9 0.033301 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.709360D-01 Symmetry=b2 - MO Center= -6.8D-49, -2.2D-16, 5.2D-12, r^2= 6.9D-01 + 1 0.431496 1 He s 6 0.431496 2 He s + 2 0.266949 1 He s 7 0.266949 2 He s + 4 -0.033317 1 He py 9 0.033317 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.709213D-01 Symmetry=b2 + MO Center= 3.8D-27, -3.3D-17, -4.3D-11, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.498406 1 He s 6 -0.498406 2 He s - 2 0.401426 1 He s 7 -0.401426 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.365103D-01 Symmetry=a1 - MO Center= -3.4D-26, 6.0D-15, 9.6D-11, r^2= 1.2D+00 + 1 0.498393 1 He s 6 -0.498393 2 He s + 2 0.401422 1 He s 7 -0.401422 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.370017D-01 Symmetry=a1 + MO Center= 3.7D-28, -3.7D-17, 2.6D-10, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.777623 1 He s 6 0.777623 2 He s - 2 -0.730088 1 He s 7 -0.730088 2 He s - 4 -0.199588 1 He py 9 0.199588 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.575475D-01 Symmetry=b2 - MO Center= 1.5D-28, -6.0D-15, 1.9D-11, r^2= 1.4D+00 + 1 0.777026 1 He s 6 0.777026 2 He s + 2 -0.729883 1 He s 7 -0.729883 2 He s + 4 -0.200706 1 He py 9 0.200706 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.577824D-01 Symmetry=b2 + MO Center= -1.5D-43, 4.0D-17, 3.6D-11, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.157406 1 He s 7 -1.157406 2 He s - 1 -0.765147 1 He s 6 0.765147 2 He s - 4 0.064564 1 He py 9 0.064564 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.295856D-01 Symmetry=a1 - MO Center= -3.3D-27, -1.8D-17, 5.8D-11, r^2= 6.1D-01 + 2 1.157322 1 He s 7 -1.157322 2 He s + 1 -0.765143 1 He s 6 0.765143 2 He s + 4 0.064667 1 He py 9 0.064667 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.293097D-01 Symmetry=a1 + MO Center= 1.1D-27, -2.5D-16, 1.7D-10, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.586292 1 He py 9 -0.586292 2 He py - 1 0.289216 1 He s 6 0.289216 2 He s - 2 -0.119908 1 He s 7 -0.119908 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.159073D-01 Symmetry=b1 - MO Center= 6.0D-21, 1.7D-16, -2.3D-31, r^2= 6.6D-01 + 4 0.585910 1 He py 9 -0.585910 2 He py + 1 0.290701 1 He s 6 0.290701 2 He s + 2 -0.121307 1 He s 7 -0.121307 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.157739D-01 Symmetry=b1 + MO Center= -1.4D-27, -1.1D-17, -5.1D-49, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 9.159073D-01 Symmetry=a1 - MO Center= -6.0D-21, 1.0D-16, -1.7D-10, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.157739D-01 Symmetry=a1 + MO Center= -5.4D-52, 1.9D-17, -4.1D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.324851D+00 Symmetry=a2 - MO Center= -1.5D-28, -1.7D-16, -1.5D-60, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.324610D+00 Symmetry=a2 + MO Center= -3.8D-27, -2.6D-17, -2.3D-63, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.324851D+00 Symmetry=b2 - MO Center= 3.1D-43, -1.1D-16, -1.3D-11, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.324610D+00 Symmetry=b2 + MO Center= 3.3D-63, 0.0D+00, 2.1D-11, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.203715D+00 Symmetry=b2 - MO Center= 8.5D-34, 1.5D-16, -1.1D-11, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.204044D+00 Symmetry=b2 + MO Center= -6.6D-36, 1.7D-16, -1.4D-11, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982578 1 He py 9 0.982578 2 He py - 2 -0.687810 1 He s 7 0.687810 2 He s - 1 0.177071 1 He s 6 -0.177071 2 He s - + 4 0.982571 1 He py 9 0.982571 2 He py + 2 -0.687953 1 He s 7 0.687953 2 He s + 1 0.177123 1 He s 6 -0.177123 2 He s + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 7 6 9 8 10 + beta 1 2 3 4 5 6 7 8 9 10 overlap 0.999 0.999 0.999 0.999 0.999 1.000 1.000 1.000 1.000 1.000 @@ -2628,7 +2823,7 @@ he2+ Becke 1997 functional Expectation value of S2: -------------------------- = 0.7516 (Exact = 0.7500) - + center of mass -------------- @@ -2639,26 +2834,26 @@ he2+ Becke 1997 functional 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - - 1 1 0 0 -0.000000 -0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.970777 -0.614751 -0.356027 0.000000 - 2 1 1 0 -0.000000 -0.000000 0.000000 0.000000 - 2 1 0 1 -0.000000 -0.000000 0.000000 0.000000 - 2 0 2 0 0.428871 -3.098975 -1.277378 4.805224 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -0.970777 -0.614751 -0.356027 0.000000 - - + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 0.000000 0.000000 + + 2 2 0 0 -0.970661 -0.614718 -0.355943 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 0.428955 -3.098978 -1.277291 4.805224 + 2 0 1 1 0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -0.970661 -0.614718 -0.355943 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -2674,21 +2869,21 @@ he2+ Becke 1997 functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Perdew 1991 Exchange Functional 1.000 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2700,7 +2895,7 @@ he2+ Becke 1997 functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2715,7 +2910,7 @@ he2+ Becke 1997 functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2726,15 +2921,15 @@ he2+ Becke 1997 functional int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC perdew91 - - + + charge = 1.00 wavefunction = open shell @@ -2746,9 +2941,9 @@ he2+ Becke 1997 functional atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.003503 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.003503 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.003448 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.003448 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -2757,27 +2952,27 @@ he2+ Becke 1997 functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.4s wall: 1.2s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + XC pbe96 -------- pbe96 is a nonlocal functional; adding pw91lda local functional. - + NWChem DFT Module ----------------- - - + + XC pbe96 + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -2786,14 +2981,14 @@ he2+ Becke 1997 functional Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2809,21 +3004,21 @@ he2+ Becke 1997 functional AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2835,7 +3030,7 @@ he2+ Becke 1997 functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2850,7 +3045,7 @@ he2+ Becke 1997 functional dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2864,245 +3059,274 @@ he2+ Becke 1997 functional XC perdew91 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 a1 4 b2 5 a1 - 6 a1 7 b1 8 b2 9 a2 10 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - Time after variat. SCF: 9.0 - + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 b2 5 a1 + 6 b1 7 a1 8 a2 9 b2 10 b2 + + Time after variat. SCF: 1.1 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 9.0 + Time prior to 1st pass: 1.1 Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000026408454 + Grid integrated density: 2.999776342479 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -4.9980055875 -6.82D+00 4.12D-04 2.44D-05 9.1 - 1.76D-04 8.20D-06 - Grid integrated density: 3.000024717795 + d= 0,ls=0.0,diis 1 -4.9980493931 -6.82D+00 4.36D-04 2.61D-05 1.1 + 1.83D-04 8.99D-06 + Grid integrated density: 2.999774026647 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -4.9980126300 -7.04D-06 6.27D-05 7.32D-07 9.2 - 3.82D-05 5.59D-07 - Grid integrated density: 3.000025129298 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -4.9980131047 -4.75D-07 1.53D-06 6.39D-10 9.4 - 4.09D-07 2.82D-11 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -4.998013104731 - One electron energy = -8.745661069452 - Coulomb energy = 3.560080161683 - Exchange-Corr. energy = -1.637181331444 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -4.9980570033 -7.61D-06 6.54D-05 7.96D-07 1.1 + 3.98D-05 6.10D-07 + Grid integrated density: 2.999774195996 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 3 -4.9980573207 -3.17D-07 1.53D-06 7.01D-10 1.2 + 5.16D-07 5.10D-11 + + + Total DFT energy = -4.998057320686 + One electron energy = -8.745673181996 + Coulomb energy = 3.560073280929 + Exchange-Corr. energy = -1.637206554101 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000025129298 - - Total iterative time = 0.4s + Numeric. integr. density = 2.999774195996 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.363326D+00 Symmetry=a1 - MO Center= -4.5D-33, 1.9D-16, -2.8D-14, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.363352D+00 Symmetry=a1 + MO Center= -4.6D-32, -9.9D-16, 2.3D-14, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.460498 1 He s 6 0.460498 2 He s - 2 0.243239 1 He s 7 0.243239 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.105895D+00 Symmetry=b2 - MO Center= -2.6D-55, 5.0D-18, -2.5D-14, r^2= 6.7D-01 + 1 0.460541 1 He s 6 0.460541 2 He s + 2 0.243189 1 He s 7 0.243189 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.105897D+00 Symmetry=b2 + MO Center= 6.1D-32, 1.2D-15, 2.0D-14, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.523966 1 He s 6 -0.523966 2 He s - 2 0.357931 1 He s 7 -0.357931 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.586857D-01 Symmetry=a1 - MO Center= -4.9D-49, -2.7D-17, -1.8D-14, r^2= 1.2D+00 + 1 0.523862 1 He s 6 -0.523862 2 He s + 2 0.358072 1 He s 7 -0.358072 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.589743D-01 Symmetry=a1 + MO Center= 7.8D-27, 6.3D-17, 1.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.776486 1 He s 6 0.776486 2 He s - 2 -0.742031 1 He s 7 -0.742031 2 He s - 4 -0.173093 1 He py 9 0.173093 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.769900D-01 Symmetry=b2 - MO Center= 1.8D-55, 1.2D-16, -5.0D-15, r^2= 1.5D+00 + 1 0.776024 1 He s 6 0.776024 2 He s + 2 -0.741883 1 He s 7 -0.741883 2 He s + 4 -0.174132 1 He py 9 0.174132 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.766424D-01 Symmetry=b2 + MO Center= 9.7D-31, 3.7D-18, 4.8D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.165609 1 He s 7 -1.165609 2 He s - 1 -0.748133 1 He s 6 0.748133 2 He s - 4 0.070172 1 He py 9 0.070172 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.646137D-01 Symmetry=a1 - MO Center= -5.4D-29, 2.2D-16, -2.8D-15, r^2= 6.1D-01 + 2 1.165709 1 He s 7 -1.165709 2 He s + 1 -0.748250 1 He s 6 0.748250 2 He s + 4 0.069955 1 He py 9 0.069955 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.641054D-01 Symmetry=a1 + MO Center= 1.4D-26, -1.4D-16, 2.3D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.595129 1 He py 9 -0.595129 2 He py - 1 0.243875 1 He s 6 0.243875 2 He s - 2 -0.094509 1 He s 7 -0.094509 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.426186D-01 Symmetry=b1 - MO Center= 5.4D-29, -2.7D-17, -5.6D-40, r^2= 6.6D-01 + 4 0.594824 1 He py 9 -0.594824 2 He py + 1 0.245261 1 He s 6 0.245261 2 He s + 2 -0.095791 1 He s 7 -0.095791 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.424534D-01 Symmetry=b1 + MO Center= -2.1D-26, -1.1D-17, 7.3D-47, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 8.426186D-01 Symmetry=a1 - MO Center= -2.6D-33, 1.8D-16, 4.9D-14, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 8.424534D-01 Symmetry=a1 + MO Center= 4.9D-60, 1.9D-17, -4.2D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.239267D+00 Symmetry=a2 - MO Center= 1.8D-44, 2.7D-17, 1.9D-65, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.239031D+00 Symmetry=a2 + MO Center= -9.9D-31, -3.8D-18, 4.5D-74, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.239267D+00 Symmetry=b2 - MO Center= 5.2D-44, -1.1D-16, 2.4D-14, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.239031D+00 Symmetry=b2 + MO Center= -2.7D-73, 0.0D+00, -2.0D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.119810D+00 Symmetry=b2 - MO Center= -2.9D-36, -1.7D-16, 5.4D-15, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.120832D+00 Symmetry=b2 + MO Center= 3.0D-36, 1.1D-16, -4.4D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982112 1 He py 9 0.982112 2 He py - 2 -0.697893 1 He s 7 0.697893 2 He s - 1 0.175981 1 He s 6 -0.175981 2 He s - - + 4 0.982127 1 He py 9 0.982127 2 He py + 2 -0.697654 1 He s 7 0.697654 2 He s + 1 0.175793 1 He s 6 -0.175793 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.250858D+00 Symmetry=a1 - MO Center= -9.2D-33, 4.7D-16, 5.8D-14, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.250885D+00 Symmetry=a1 + MO Center= -2.5D-33, -3.5D-16, -3.6D-14, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.430726 1 He s 6 0.430726 2 He s - 2 0.267625 1 He s 7 0.267625 2 He s - 4 -0.033322 1 He py 9 0.033322 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.666531D-01 Symmetry=b2 - MO Center= 2.5D-29, -5.8D-16, 5.1D-14, r^2= 6.9D-01 + 1 0.430772 1 He s 6 0.430772 2 He s + 2 0.267576 1 He s 7 0.267576 2 He s + 4 -0.033357 1 He py 9 0.033357 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.666925D-01 Symmetry=b2 + MO Center= 2.1D-29, 1.2D-16, -3.2D-14, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.497808 1 He s 6 -0.497808 2 He s - 2 0.402336 1 He s 7 -0.402336 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.396399D-01 Symmetry=a1 - MO Center= -9.5D-25, -4.0D-16, 1.6D-14, r^2= 1.2D+00 + 1 0.497718 1 He s 6 -0.497718 2 He s + 2 0.402456 1 He s 7 -0.402456 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.398296D-01 Symmetry=a1 + MO Center= 1.6D-36, 3.9D-17, 6.0D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.777465 1 He s 6 0.777465 2 He s - 2 -0.729675 1 He s 7 -0.729675 2 He s - 4 -0.200611 1 He py 9 0.200611 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.607324D-01 Symmetry=b2 - MO Center= 2.9D-26, 3.0D-16, 1.0D-15, r^2= 1.4D+00 + 1 0.776928 1 He s 6 0.776928 2 He s + 2 -0.729483 1 He s 7 -0.729483 2 He s + 4 -0.201625 1 He py 9 0.201625 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.604480D-01 Symmetry=b2 + MO Center= -3.7D-45, -8.4D-17, 4.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.156491 1 He s 7 -1.156491 2 He s - 1 -0.765380 1 He s 6 0.765380 2 He s - 4 0.065419 1 He py 9 0.065419 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.326364D-01 Symmetry=a1 - MO Center= 5.9D-24, 4.0D-16, 2.6D-15, r^2= 6.1D-01 + 2 1.156520 1 He s 7 -1.156520 2 He s + 1 -0.765463 1 He s 6 0.765463 2 He s + 4 0.065305 1 He py 9 0.065305 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.322896D-01 Symmetry=a1 + MO Center= 6.9D-28, 2.9D-16, 1.8D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.585942 1 He py 9 -0.585942 2 He py - 1 0.290669 1 He s 6 0.290669 2 He s - 2 -0.121069 1 He s 7 -0.121069 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.188608D-01 Symmetry=a1 - MO Center= 1.2D-22, 3.2D-16, -7.7D-14, r^2= 6.6D-01 + 4 0.585592 1 He py 9 -0.585592 2 He py + 1 0.292032 1 He s 6 0.292032 2 He s + 2 -0.122326 1 He s 7 -0.122326 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.187154D-01 Symmetry=a1 + MO Center= 3.5D-51, -6.8D-18, 2.8D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.188608D-01 Symmetry=b1 - MO Center= -1.3D-22, 7.0D-16, -2.0D-31, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.187154D-01 Symmetry=b1 + MO Center= -6.9D-28, 1.0D-16, -8.9D-54, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.328401D+00 Symmetry=b2 - MO Center= -3.9D-46, -3.1D-16, -4.3D-14, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.328197D+00 Symmetry=b2 + MO Center= -1.5D-22, 3.0D-17, 2.3D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.328401D+00 Symmetry=a2 - MO Center= -2.9D-26, -5.6D-16, 6.0D-62, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.328197D+00 Symmetry=a2 + MO Center= 1.4D-22, -1.1D-16, 9.1D-31, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.206947D+00 Symmetry=b2 - MO Center= 3.2D-32, 3.5D-17, -9.3D-15, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.207689D+00 Symmetry=b2 + MO Center= 1.2D-23, -2.2D-16, 4.8D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982521 1 He py 9 0.982521 2 He py - 2 -0.688816 1 He s 7 0.688816 2 He s - 1 0.177746 1 He s 6 -0.177746 2 He s - + 4 0.982529 1 He py 9 0.982529 2 He py + 2 -0.688699 1 He s 7 0.688699 2 He s + 1 0.177640 1 He s 6 -0.177640 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -3117,7 +3341,7 @@ XC perdew91 Expectation value of S2: -------------------------- = 0.7515 (Exact = 0.7500) - + center of mass -------------- @@ -3128,26 +3352,26 @@ XC perdew91 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.973253 -0.616523 -0.356731 0.000000 + 1 0 0 1 -0.000000 -0.000000 0.000000 0.000000 + + 2 2 0 0 -0.973234 -0.616558 -0.356676 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.425926 -3.101715 -1.277583 4.805224 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -0.973253 -0.616523 -0.356731 0.000000 - - + 2 0 2 0 0.425889 -3.101892 -1.277444 4.805224 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -0.973234 -0.616558 -0.356676 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -3163,21 +3387,21 @@ XC perdew91 AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -3189,7 +3413,7 @@ XC perdew91 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3204,7 +3428,7 @@ XC perdew91 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3215,15 +3439,15 @@ XC perdew91 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC pbe96 - - + + charge = 1.00 wavefunction = open shell @@ -3235,9 +3459,9 @@ XC perdew91 atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.004299 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.004299 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.004291 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.004291 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -3246,26 +3470,26 @@ XC perdew91 | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.3s wall: 0.9s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + XC b3lyp -------- - + NWChem DFT Module ----------------- - - + + XC b3lyp + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -3274,14 +3498,14 @@ XC perdew91 Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3297,15 +3521,15 @@ XC perdew91 AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -3314,7 +3538,7 @@ XC perdew91 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -3326,7 +3550,7 @@ XC perdew91 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3341,7 +3565,7 @@ XC perdew91 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3355,249 +3579,293 @@ XC perdew91 XC pbe96 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 10.0 - + + Time after variat. SCF: 1.2 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 10.0 + Time prior to 1st pass: 1.2 + + #quartets = 1.560D+02 #integrals = 4.020D+02 #direct = 0.0% #cached =100.0% + + + Integral file = ./he2+.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 58084 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + Grid_pts file = ./he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 4 Max. recs in file = 337750284 + Max. records in memory = 5 Max. recs in file = 309761 - Grid integrated density: 3.000025272733 + Grid integrated density: 2.999774146893 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 0.00 6 - Stack Space remaining (MW): 26.21 26211588 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0235205877 -6.85D+00 1.21D-03 3.66D-04 10.1 - 1.54D-03 7.61D-04 - Grid integrated density: 3.000046662405 + d= 0,ls=0.0,diis 1 -5.0235422419 -6.85D+00 1.22D-03 3.71D-04 1.3 + 1.54D-03 7.59D-04 + Grid integrated density: 2.999809604930 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0238356569 -3.15D-04 3.34D-04 1.41D-05 10.3 - 2.44D-04 1.40D-05 - Grid integrated density: 3.000051800421 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0238583821 -3.16D-04 3.34D-04 1.41D-05 1.3 + 2.46D-04 1.42D-05 + Grid integrated density: 2.999817637689 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0238436605 -8.00D-06 3.72D-06 6.71D-09 10.3 - 1.02D-05 3.07D-08 - Grid integrated density: 3.000051985473 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0238437549 -9.44D-08 8.86D-07 1.30D-10 10.4 - 4.56D-07 1.24D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.023843754889 - One electron energy = -8.744031108780 - Coulomb energy = 3.560034619475 - Exchange-Corr. energy = -1.664596400065 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0238666968 -8.31D-06 3.49D-06 6.10D-09 1.3 + 1.00D-05 2.94D-08 + Grid integrated density: 2.999817759725 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0238667050 -8.29D-09 8.85D-07 1.30D-10 1.3 + 4.49D-07 1.17D-10 + + + Total DFT energy = -5.023866705045 + One electron energy = -8.744065838439 + Coulomb energy = 3.560082225209 + Exchange-Corr. energy = -1.664632226297 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000051985473 - - Total iterative time = 0.4s + Numeric. integr. density = 2.999817759725 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.465725D+00 Symmetry=a1 - MO Center= -1.7D-32, -8.1D-16, 3.0D-16, r^2= 5.5D-01 + MO Center= 0.0D+00, -4.5D-18, 4.8D-10, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.465227 1 He s 6 0.465227 2 He s - 2 0.239225 1 He s 7 0.239225 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.202176D+00 Symmetry=b2 - MO Center= -1.1D-34, 7.3D-16, 1.7D-16, r^2= 6.6D-01 + 1 0.465255 1 He s 6 0.465255 2 He s + 2 0.239194 1 He s 7 0.239194 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.202153D+00 Symmetry=b2 + MO Center= -2.9D-37, 3.6D-18, 5.2D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.527572 1 He s 6 -0.527572 2 He s - 2 0.352667 1 He s 7 -0.352667 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.995438D-01 Symmetry=a1 - MO Center= 4.3D-27, -4.9D-15, 4.0D-15, r^2= 1.2D+00 + 1 0.527529 1 He s 6 -0.527529 2 He s + 2 0.352724 1 He s 7 -0.352724 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.997634D-01 Symmetry=a1 + MO Center= -1.7D-26, 5.7D-15, -2.3D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.774578 1 He s 6 0.774578 2 He s - 2 -0.743365 1 He s 7 -0.743365 2 He s - 4 -0.172067 1 He py 9 0.172067 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.151480D-01 Symmetry=b2 - MO Center= -8.3D-29, 4.5D-15, 1.3D-15, r^2= 1.5D+00 + 1 0.774359 1 He s 6 0.774359 2 He s + 2 -0.743299 1 He s 7 -0.743299 2 He s + 4 -0.172552 1 He py 9 0.172552 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.150437D-01 Symmetry=b2 + MO Center= -4.9D-47, -5.6D-15, -6.1D-10, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.169914 1 He s 7 -1.169914 2 He s - 1 -0.746120 1 He s 6 0.746120 2 He s - 4 0.066686 1 He py 9 0.066686 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.201125D-01 Symmetry=a1 - MO Center= 1.6D-32, 1.8D-17, 4.9D-16, r^2= 6.1D-01 + 2 1.169979 1 He s 7 -1.169979 2 He s + 1 -0.746175 1 He s 6 0.746175 2 He s + 4 0.066562 1 He py 9 0.066562 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.198467D-01 Symmetry=a1 + MO Center= -7.9D-27, -3.2D-17, -2.3D-10, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.595479 1 He py 9 -0.595479 2 He py - 1 0.240950 1 He s 6 0.240950 2 He s - 2 -0.094270 1 He s 7 -0.094270 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.986845D-01 Symmetry=b1 - MO Center= -4.3D-27, 3.2D-18, 1.3D-45, r^2= 6.6D-01 + 4 0.595337 1 He py 9 -0.595337 2 He py + 1 0.241600 1 He s 6 0.241600 2 He s + 2 -0.094869 1 He s 7 -0.094869 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.986081D-01 Symmetry=b1 + MO Center= 2.5D-26, 1.9D-17, 4.2D-52, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 8.986845D-01 Symmetry=a1 - MO Center= -6.3D-60, 2.1D-17, -4.8D-15, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 8.986081D-01 Symmetry=a1 + MO Center= 1.1D-54, 1.9D-17, 2.1D-09, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.298493D+00 Symmetry=a2 - MO Center= 8.2D-29, 2.7D-17, 7.9D-71, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.298374D+00 Symmetry=a2 + MO Center= 2.4D-37, -3.8D-18, 2.0D-82, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.298493D+00 Symmetry=b2 - MO Center= 3.2D-73, 4.7D-19, -1.3D-15, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.298374D+00 Symmetry=b2 + MO Center= 1.2D-36, 0.0D+00, 2.9D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.186522D+00 Symmetry=b2 - MO Center= 3.0D-36, 4.5D-17, -1.8D-16, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.187084D+00 Symmetry=b2 + MO Center= -1.5D-52, -2.8D-16, -2.0D-10, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982372 1 He py 9 0.982372 2 He py - 2 -0.693354 1 He s 7 0.693354 2 He s - 1 0.173742 1 He s 6 -0.173742 2 He s - - + 4 0.982380 1 He py 9 0.982380 2 He py + 2 -0.693216 1 He s 7 0.693216 2 He s + 1 0.173635 1 He s 6 -0.173635 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.303350D+00 Symmetry=a1 - MO Center= -2.2D-32, 1.5D-16, 1.3D-15, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.303352D+00 Symmetry=a1 + MO Center= -1.4D-32, 2.5D-16, -2.6D-09, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.421558 1 He s 6 0.421558 2 He s - 2 0.275391 1 He s 7 0.275391 2 He s - 4 -0.034431 1 He py 9 0.034431 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.255500D-01 Symmetry=b2 - MO Center= -9.7D-32, -3.2D-16, 8.4D-16, r^2= 7.1D-01 + 1 0.421603 1 He s 6 0.421603 2 He s + 2 0.275347 1 He s 7 0.275347 2 He s + 4 -0.034453 1 He py 9 0.034453 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.255834D-01 Symmetry=b2 + MO Center= 1.0D-27, -3.7D-16, -2.3D-09, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.483658 1 He s 6 -0.483658 2 He s - 2 0.423669 1 He s 7 -0.423669 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.870462D-01 Symmetry=a1 - MO Center= 9.1D-28, -2.0D-15, 1.0D-14, r^2= 1.2D+00 + 1 0.483582 1 He s 6 -0.483582 2 He s + 2 0.423766 1 He s 7 -0.423766 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.872200D-01 Symmetry=a1 + MO Center= -1.1D-24, 9.5D-15, 4.8D-09, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.768709 1 He s 6 0.768709 2 He s - 2 -0.721378 1 He s 7 -0.721378 2 He s - 4 -0.225258 1 He py 9 0.225258 2 He py - - Vector 4 Occ=0.000000D+00 E= 7.077634D-01 Symmetry=b2 - MO Center= -2.0D-28, 2.3D-15, 3.2D-15, r^2= 1.4D+00 + 1 0.768192 1 He s 6 0.768192 2 He s + 2 -0.721169 1 He s 7 -0.721169 2 He s + 4 -0.226123 1 He py 9 0.226123 2 He py + + Vector 4 Occ=0.000000D+00 E= 7.075401D-01 Symmetry=b2 + MO Center= -7.8D-23, -9.4D-15, 1.3D-09, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.151902 1 He s 7 -1.151902 2 He s - 1 -0.775122 1 He s 6 0.775122 2 He s - 4 0.061043 1 He py 9 0.061043 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.934529D-01 Symmetry=a1 - MO Center= 5.3D-33, 2.1D-16, 2.4D-15, r^2= 6.1D-01 + 2 1.151887 1 He s 7 -1.151887 2 He s + 1 -0.775182 1 He s 6 0.775182 2 He s + 4 0.060999 1 He py 9 0.060999 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.932125D-01 Symmetry=a1 + MO Center= -4.8D-26, -1.6D-16, -1.8D-09, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.576850 1 He py 9 -0.576850 2 He py - 1 0.325330 1 He s 6 0.325330 2 He s - 2 -0.149935 1 He s 7 -0.149935 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.676607D-01 Symmetry=a1 - MO Center= -2.6D-45, 2.1D-17, -1.4D-14, r^2= 6.6D-01 + 4 0.576511 1 He py 9 -0.576511 2 He py + 1 0.326491 1 He s 6 0.326491 2 He s + 2 -0.151016 1 He s 7 -0.151016 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.675524D-01 Symmetry=a1 + MO Center= 3.9D-42, -1.5D-17, -4.4D-10, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 9.676607D-01 Symmetry=b1 - MO Center= -9.1D-28, 8.4D-17, 2.0D-46, r^2= 6.6D-01 + + Vector 7 Occ=0.000000D+00 E= 9.675524D-01 Symmetry=b1 + MO Center= 1.2D-24, 1.9D-17, -2.7D-41, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.382411D+00 Symmetry=b2 - MO Center= 6.7D-69, 4.7D-19, -3.5D-15, r^2= 7.2D-01 + + Vector 8 Occ=0.000000D+00 E= 1.382276D+00 Symmetry=b2 + MO Center= -1.1D-55, 1.8D-17, -1.5D-10, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.382411D+00 Symmetry=a2 - MO Center= 2.0D-28, -8.4D-17, 1.4D-69, r^2= 7.2D-01 + + Vector 9 Occ=0.000000D+00 E= 1.382276D+00 Symmetry=a2 + MO Center= 7.8D-23, 0.0D+00, 8.8D-53, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.266722D+00 Symmetry=b2 - MO Center= 1.8D-35, -1.7D-17, -5.2D-16, r^2= 8.3D-01 + + Vector 10 Occ=0.000000D+00 E= 2.267315D+00 Symmetry=b2 + MO Center= -1.5D-36, 2.2D-16, 1.1D-09, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982797 1 He py 9 0.982797 2 He py - 2 -0.683696 1 He s 7 0.683696 2 He s - 1 0.174565 1 He s 6 -0.174565 2 He s - + 4 0.982799 1 He py 9 0.982799 2 He py + 2 -0.683661 1 He s 7 0.683661 2 He s + 1 0.174513 1 He s 6 -0.174513 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -3612,7 +3880,7 @@ XC pbe96 Expectation value of S2: -------------------------- = 0.7532 (Exact = 0.7500) - + center of mass -------------- @@ -3623,26 +3891,29 @@ XC pbe96 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 -0.000000 0.000000 -0.000000 0.000000 - 1 0 0 1 -0.000000 -0.000000 -0.000000 0.000000 - - 2 2 0 0 -0.974837 -0.608897 -0.365940 0.000000 + 1 0 0 1 0.000000 -0.000000 0.000000 0.000000 + + 2 2 0 0 -0.974789 -0.608900 -0.365889 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.434580 -3.093222 -1.277422 4.805224 - 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 - 2 0 0 2 -0.974837 -0.608897 -0.365940 0.000000 + 2 0 2 0 0.434622 -3.093276 -1.277327 4.805224 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -0.974789 -0.608900 -0.365889 0.000000 + + Parallel integral file used 2 records with 0 large values + General Information ------------------- SCF calculation type: DFT @@ -3658,15 +3929,15 @@ XC pbe96 AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -3675,7 +3946,7 @@ XC pbe96 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -3687,7 +3958,7 @@ XC pbe96 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3702,7 +3973,7 @@ XC pbe96 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3713,15 +3984,15 @@ XC pbe96 int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC b3lyp - - + + charge = 1.00 wavefunction = open shell @@ -3733,37 +4004,37 @@ XC pbe96 atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 0.002728 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 -0.002728 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 0.002703 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 -0.002703 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.3s wall: 0.8s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + XC BOP ------ - + NWChem DFT Module ----------------- - - + + XC BOP + + - - - Summary of "ao basis" -> "ao basis" (cartesian) + Summary of "ao basis" -> "ao basis" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- @@ -3772,14 +4043,14 @@ XC pbe96 Symmetry analysis of basis -------------------------- - + a1 4 a2 1 b1 1 b2 4 - + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3795,21 +4066,21 @@ XC pbe96 AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- BOP Method XC Functional Becke 1988 Exchange Functional 1.000 OP_Becke88 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -3821,7 +4092,7 @@ XC pbe96 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3836,7 +4107,7 @@ XC pbe96 dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3850,244 +4121,276 @@ XC pbe96 XC b3lyp - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 b1 7 a1 8 a2 9 b2 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b2 5 a1 6 a1 7 b1 8 b2 9 a2 10 b2 - - Time after variat. SCF: 11.2 - + + Time after variat. SCF: 1.4 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 6200. - This is reduced with Schwarz screening to: 4650. - Incore requires a per proc buffer size of: 1551. + Maximum number of 3-center 2e- integrals is: 5800. + This is reduced with Schwarz screening to: 4350. + Incore requires a per proc buffer size of: 2901. Minimum dble words available (all nodes) is: 52426532 - This is reduced (for later use) to: 52251324 - proc 0 Suggested buffer size is: 1551 - Max Suggested buffer size is: 1551 + This is reduced (for later use) to: 52251090 + proc 0 Suggested buffer size is: 2901 + Max Suggested buffer size is: 2901 no. integral batches is: 1000 - 0.002 MW buffer allocated for incore 3-center + 0.003 MW buffer allocated for incore 3-center 2e- integral storage on stack. - Time prior to 1st pass: 11.2 - Grid integrated density: 3.000051974675 + Time prior to 1st pass: 1.4 + Grid integrated density: 2.999817785046 Requested integration accuracy: 0.10E-05 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 26.21 26212270 - Stack Space remaining (MW): 26.21 26211588 + Heap Space remaining (MW): 26.21 26212268 + Stack Space remaining (MW): 26.21 26210236 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0302011704 -6.85D+00 6.14D-04 8.80D-05 11.4 - 2.13D-03 1.49D-03 - Grid integrated density: 3.000040672523 + d= 0,ls=0.0,diis 1 -5.0302429240 -6.85D+00 6.03D-04 8.70D-05 1.4 + 2.13D-03 1.48D-03 + Grid integrated density: 2.999800618545 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 2 -5.0305936147 -3.92D-04 4.46D-04 3.03D-05 11.5 - 3.19D-05 1.06D-06 - Grid integrated density: 3.000036660487 + d= 0,ls=0.0,diis 2 -5.0306337361 -3.91D-04 4.45D-04 3.01D-05 1.4 + 3.18D-05 1.06D-06 + Grid integrated density: 2.999795038988 Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 3 -5.0306014482 -7.83D-06 1.94D-05 1.35D-07 11.9 - 4.60D-05 6.08D-07 - Grid integrated density: 3.000036512777 - Requested integration accuracy: 0.10E-05 - d= 0,ls=0.0,diis 4 -5.0306017695 -3.21D-07 1.87D-06 1.02D-09 12.0 - 7.51D-07 5.71D-10 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - Total DFT energy = -5.030601769494 - One electron energy = -8.750137936566 - Coulomb energy = 3.572014801323 - Exchange-Corr. energy = -1.677227768732 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0306413117 -7.58D-06 1.94D-05 1.35D-07 1.4 + 4.59D-05 6.05D-07 + Grid integrated density: 2.999794590428 + Requested integration accuracy: 0.10E-05 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0306414908 -1.79D-07 1.86D-06 1.01D-09 1.4 + 7.50D-07 5.69D-10 + + + Total DFT energy = -5.030641490799 + One electron energy = -8.750144087050 + Coulomb energy = 3.571994394687 + Exchange-Corr. energy = -1.677240932919 Nuclear repulsion energy = 1.824749134482 - Numeric. integr. density = 3.000036512777 - - Total iterative time = 0.7s + Numeric. integr. density = 2.999794590428 + Total iterative time = 0.1s + Occupations of the irreducible representations ---------------------------------------------- - + irrep alpha beta -------- -------- -------- a1 1.0 1.0 a2 0.0 0.0 b1 0.0 0.0 b2 1.0 0.0 - - + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 1 Occ=1.000000D+00 E=-1.364618D+00 Symmetry=a1 - MO Center= 0.0D+00, 7.1D-18, 1.2D-13, r^2= 5.5D-01 + + Vector 1 Occ=1.000000D+00 E=-1.364642D+00 Symmetry=a1 + MO Center= 4.1D-33, -1.3D-15, -7.2D-14, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.464806 1 He s 6 0.464806 2 He s - 2 0.239303 1 He s 7 0.239303 2 He s - - Vector 2 Occ=1.000000D+00 E=-1.109200D+00 Symmetry=b2 - MO Center= -8.4D-31, 2.2D-17, 1.2D-13, r^2= 6.6D-01 + 1 0.464825 1 He s 6 0.464825 2 He s + 2 0.239280 1 He s 7 0.239280 2 He s + + Vector 2 Occ=1.000000D+00 E=-1.109210D+00 Symmetry=b2 + MO Center= -6.9D-56, 1.0D-15, -6.4D-14, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.527808 1 He s 6 -0.527808 2 He s - 2 0.351842 1 He s 7 -0.351842 2 He s - - Vector 3 Occ=0.000000D+00 E= 5.622326D-01 Symmetry=a1 - MO Center= 4.6D-27, -9.1D-15, -2.0D-13, r^2= 1.2D+00 + 1 0.527733 1 He s 6 -0.527733 2 He s + 2 0.351949 1 He s 7 -0.351949 2 He s + + Vector 3 Occ=0.000000D+00 E= 5.622958D-01 Symmetry=a1 + MO Center= -3.6D-27, 3.7D-15, -5.7D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.773505 1 He s 6 0.773505 2 He s - 2 -0.743027 1 He s 7 -0.743027 2 He s - 4 -0.174463 1 He py 9 0.174463 2 He py - - Vector 4 Occ=0.000000D+00 E= 5.789551D-01 Symmetry=b2 - MO Center= -2.9D-26, 9.2D-15, -5.5D-14, r^2= 1.5D+00 + 1 0.773244 1 He s 6 0.773244 2 He s + 2 -0.742940 1 He s 7 -0.742940 2 He s + 4 -0.175052 1 He py 9 0.175052 2 He py + + Vector 4 Occ=0.000000D+00 E= 5.786066D-01 Symmetry=b2 + MO Center= -1.7D-26, -3.5D-15, -1.9D-14, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.166287 1 He s 7 -1.166287 2 He s - 1 -0.745167 1 He s 6 0.745167 2 He s - 4 0.071834 1 He py 9 0.071834 2 He py - - Vector 5 Occ=0.000000D+00 E= 7.696560D-01 Symmetry=a1 - MO Center= 6.5D-27, -2.0D-17, -7.9D-14, r^2= 6.1D-01 + 2 1.166389 1 He s 7 -1.166389 2 He s + 1 -0.745258 1 He s 6 0.745258 2 He s + 4 0.071636 1 He py 9 0.071636 2 He py + + Vector 5 Occ=0.000000D+00 E= 7.693530D-01 Symmetry=a1 + MO Center= 7.0D-28, -3.0D-17, -6.7D-16, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.594726 1 He py 9 -0.594726 2 He py - 1 0.245172 1 He s 6 0.245172 2 He s - 2 -0.096703 1 He s 7 -0.096703 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.463439D-01 Symmetry=a1 - MO Center= -2.3D-46, -8.7D-18, 1.6D-13, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 7 Occ=0.000000D+00 E= 8.463439D-01 Symmetry=b1 - MO Center= -1.1D-26, -3.6D-16, -4.6D-37, r^2= 6.6D-01 + 4 0.594552 1 He py 9 -0.594552 2 He py + 1 0.245957 1 He s 6 0.245957 2 He s + 2 -0.097431 1 He s 7 -0.097431 2 He s + + Vector 6 Occ=0.000000D+00 E= 8.462819D-01 Symmetry=b1 + MO Center= 5.1D-23, -9.2D-17, 2.0D-32, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.241612D+00 Symmetry=b2 - MO Center= 3.6D-47, 4.7D-19, -6.3D-14, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 8.462819D-01 Symmetry=a1 + MO Center= -5.1D-23, 1.9D-17, 1.3D-13, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.241612D+00 Symmetry=a2 - MO Center= 2.9D-26, 3.9D-16, 2.5D-62, r^2= 7.2D-01 + 5 0.677136 1 He pz 10 0.677136 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.241503D+00 Symmetry=a2 + MO Center= 1.7D-26, -3.8D-18, 4.8D-62, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 10 Occ=0.000000D+00 E= 2.125244D+00 Symmetry=b2 - MO Center= -2.9D-33, -6.4D-17, -2.6D-15, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.241503D+00 Symmetry=b2 + MO Center= -2.1D-50, 0.0D+00, 7.1D-14, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.981994 1 He py 9 0.981994 2 He py - 2 -0.699854 1 He s 7 0.699854 2 He s - 1 0.177080 1 He s 6 -0.177080 2 He s - - + 5 0.741445 1 He pz 10 -0.741445 2 He pz + + Vector 10 Occ=0.000000D+00 E= 2.125873D+00 Symmetry=b2 + MO Center= 1.9D-34, -1.1D-16, 1.2D-14, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982008 1 He py 9 0.982008 2 He py + 2 -0.699630 1 He s 7 0.699630 2 He s + 1 0.176918 1 He s 6 -0.176918 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.257046D+00 Symmetry=a1 - MO Center= -3.6D-32, -1.8D-16, -4.6D-13, r^2= 5.6D-01 + + Vector 1 Occ=1.000000D+00 E=-1.257078D+00 Symmetry=a1 + MO Center= -1.2D-32, 7.4D-17, 1.9D-13, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.432584 1 He s 6 0.432584 2 He s - 2 0.266495 1 He s 7 0.266495 2 He s - 4 -0.031101 1 He py 9 0.031101 2 He py - - Vector 2 Occ=0.000000D+00 E=-9.767870D-01 Symmetry=b2 - MO Center= 1.7D-30, 3.1D-16, -4.1D-13, r^2= 6.9D-01 + 1 0.432612 1 He s 6 0.432612 2 He s + 2 0.266462 1 He s 7 0.266462 2 He s + 4 -0.031140 1 He py 9 0.031140 2 He py + + Vector 2 Occ=0.000000D+00 E=-9.768090D-01 Symmetry=b2 + MO Center= 7.0D-30, -2.8D-17, 1.7D-13, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.498548 1 He s 6 -0.498548 2 He s - 2 0.400351 1 He s 7 -0.400351 2 He s - - Vector 3 Occ=0.000000D+00 E= 6.413358D-01 Symmetry=a1 - MO Center= -7.4D-27, 1.2D-14, -4.4D-13, r^2= 1.2D+00 + 1 0.498467 1 He s 6 -0.498467 2 He s + 2 0.400466 1 He s 7 -0.400466 2 He s + + Vector 3 Occ=0.000000D+00 E= 6.413694D-01 Symmetry=a1 + MO Center= 1.2D-36, 8.0D-17, 7.0D-14, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.773354 1 He s 6 0.773354 2 He s - 2 -0.728294 1 He s 7 -0.728294 2 He s - 4 -0.208020 1 He py 9 0.208020 2 He py - - Vector 4 Occ=0.000000D+00 E= 6.614775D-01 Symmetry=b2 - MO Center= -3.5D-29, -1.2D-14, -1.1D-13, r^2= 1.4D+00 + 1 0.772967 1 He s 6 0.772967 2 He s + 2 -0.728149 1 He s 7 -0.728149 2 He s + 4 -0.208725 1 He py 9 0.208725 2 He py + + Vector 4 Occ=0.000000D+00 E= 6.611440D-01 Symmetry=b2 + MO Center= -1.4D-25, 1.4D-16, 8.6D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.155195 1 He s 7 -1.155195 2 He s - 1 -0.764752 1 He s 6 0.764752 2 He s - 4 0.067546 1 He py 9 0.067546 2 He py - - Vector 5 Occ=0.000000D+00 E= 8.272682D-01 Symmetry=a1 - MO Center= 1.3D-27, 1.2D-16, -3.2D-14, r^2= 6.1D-01 + 2 1.155305 1 He s 7 -1.155305 2 He s + 1 -0.764846 1 He s 6 0.764846 2 He s + 4 0.067325 1 He py 9 0.067325 2 He py + + Vector 5 Occ=0.000000D+00 E= 8.269808D-01 Symmetry=a1 + MO Center= 6.4D-28, -6.4D-17, 6.7D-15, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.583476 1 He py 9 -0.583476 2 He py - 1 0.298763 1 He s 6 0.298763 2 He s - 2 -0.131433 1 He s 7 -0.131433 2 He s - - Vector 6 Occ=0.000000D+00 E= 9.076800D-01 Symmetry=b1 - MO Center= 8.8D-25, -1.1D-15, -1.1D-34, r^2= 6.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.677136 1 He px 8 0.677136 2 He px - - Vector 7 Occ=0.000000D+00 E= 9.076800D-01 Symmetry=a1 - MO Center= -8.7D-25, 1.0D-16, 9.3D-13, r^2= 6.6D-01 + 4 0.583221 1 He py 9 -0.583221 2 He py + 1 0.299721 1 He s 6 0.299721 2 He s + 2 -0.132303 1 He s 7 -0.132303 2 He s + + Vector 6 Occ=0.000000D+00 E= 9.076200D-01 Symmetry=a1 + MO Center= -2.4D-21, -3.7D-17, -2.7D-13, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.677136 1 He pz 10 0.677136 2 He pz - - Vector 8 Occ=0.000000D+00 E= 1.314175D+00 Symmetry=a2 - MO Center= 3.6D-29, 1.2D-15, -1.0D-62, r^2= 7.2D-01 + + Vector 7 Occ=0.000000D+00 E= 9.076200D-01 Symmetry=b1 + MO Center= 2.4D-21, 7.8D-17, -2.2D-29, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.741445 1 He px 8 -0.741445 2 He px - - Vector 9 Occ=0.000000D+00 E= 1.314175D+00 Symmetry=b2 - MO Center= 3.9D-39, -2.0D-16, 4.4D-13, r^2= 7.2D-01 + 3 0.677136 1 He px 8 0.677136 2 He px + + Vector 8 Occ=0.000000D+00 E= 1.314062D+00 Symmetry=b2 + MO Center= -6.8D-50, -3.8D-18, -1.5D-13, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.741445 1 He pz 10 -0.741445 2 He pz - - Vector 10 Occ=0.000000D+00 E= 2.197275D+00 Symmetry=b2 - MO Center= 5.9D-35, 7.0D-17, 7.9D-14, r^2= 8.3D-01 + + Vector 9 Occ=0.000000D+00 E= 1.314062D+00 Symmetry=a2 + MO Center= 1.4D-25, -1.7D-16, -1.4D-60, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.982363 1 He py 9 0.982363 2 He py - 2 -0.692141 1 He s 7 0.692141 2 He s - 1 0.178375 1 He s 6 -0.178375 2 He s - + 3 0.741445 1 He px 8 -0.741445 2 He px + + Vector 10 Occ=0.000000D+00 E= 2.197938D+00 Symmetry=b2 + MO Center= -9.6D-35, -1.1D-16, -3.1D-14, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.982377 1 He py 9 0.982377 2 He py + 2 -0.691890 1 He s 7 0.691890 2 He s + 1 0.178195 1 He s 6 -0.178195 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -4102,7 +4405,7 @@ XC b3lyp Expectation value of S2: -------------------------- = 0.7517 (Exact = 0.7500) - + center of mass -------------- @@ -4113,26 +4416,26 @@ XC b3lyp 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 -0.000000 -0.000000 -0.000000 0.000000 - 1 0 0 1 0.000000 -0.000000 0.000000 0.000000 - - 2 2 0 0 -0.963954 -0.608679 -0.355275 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 -0.000000 0.000000 + + 2 2 0 0 -0.963958 -0.608720 -0.355238 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 0.430674 -3.089917 -1.284633 4.805224 - 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 - 2 0 0 2 -0.963954 -0.608679 -0.355275 0.000000 - - + 2 0 2 0 0.430681 -3.090059 -1.284484 4.805224 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -0.963958 -0.608720 -0.355238 0.000000 + + General Information ------------------- SCF calculation type: DFT @@ -4148,21 +4451,21 @@ XC b3lyp AO basis - number of functions: 10 number of shells: 6 A Charge density fitting basis will be used. - CD basis - number of functions: 62 + CD basis - number of functions: 58 number of shells: 30 An Exch-Corr fitting basis will be used. - XC basis - number of functions: 62 + XC basis - number of functions: 58 number of shells: 30 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- BOP Method XC Functional Becke 1988 Exchange Functional 1.000 OP_Becke88 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -4174,7 +4477,7 @@ XC b3lyp Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4189,7 +4492,7 @@ XC b3lyp dE on: start ASAP start dE off: 2 iters 50 iters 50 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4200,15 +4503,15 @@ XC b3lyp int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC BOP - - + + charge = 1.00 wavefunction = open shell @@ -4220,9 +4523,9 @@ XC b3lyp atom coordinates gradient x y z x y z - 1 he 0.000000 1.096041 0.000000 0.000000 -0.007527 0.000000 - 2 he 0.000000 -1.096041 0.000000 0.000000 0.007527 0.000000 - + 1 he 0.000000 1.096041 0.000000 0.000000 -0.007554 0.000000 + 2 he 0.000000 -1.096041 0.000000 0.000000 0.007554 0.000000 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -4231,13 +4534,13 @@ XC b3lyp | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.6s wall: 1.6s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -4253,16 +4556,16 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 29 62 current total bytes 0 0 - maximum total bytes 268846008 22510264 - maximum total K-bytes 268847 22511 - maximum total M-bytes 269 23 - - + maximum total bytes 270517384 22510312 + maximum total K-bytes 270518 22511 + maximum total M-bytes 271 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -4288,15 +4591,15 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, - H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, - S. Hirata, M. T. Hackler, Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, @@ -4311,4 +4614,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 4.3s wall: 12.2s + Total times cpu: 1.5s wall: 1.5s diff --git a/QA/tests/bas_details/bas_details.nw b/QA/tests/bas_details/bas_details.nw new file mode 100644 index 0000000000..0f7c782542 --- /dev/null +++ b/QA/tests/bas_details/bas_details.nw @@ -0,0 +1,64 @@ +start + +title "test basis details keyword" + +echo + +geometry +C 0.000000 0.000000 0.000000 +H 0.000000 0.000000 1.089000 +H 1.026719 0.000000 -0.363000 +H -0.513360 -0.889165 -0.363000 +H -0.513360 0.889165 -0.363000 +end + +basis b1 +* details library aug-cc-pvdz +end + +basis b2 bse +* library aug-cc-pvdz +end + +basis b3 spherical +* library aug-cc-pvdz +end + +basis b4 +* library aug-cc-pvdz +end + +set "ao basis" b1 + +dft +vectors output b1.mos +print low +end + +task dft + +set "ao basis" b2 + +dft +vectors input project b1 b1.mos output b2.mos +end + +task dft + +set "ao basis" b3 + +dft +vectors input project b2 b2.mos output b3.mos +end + +task dft + + +set "ao basis" b4 + +dft +vectors input project b3 b3.mos output b4.mos +end + +task dft + diff --git a/QA/tests/bas_details/bas_details.out b/QA/tests/bas_details/bas_details.out new file mode 100644 index 0000000000..b387bded13 --- /dev/null +++ b/QA/tests/bas_details/bas_details.out @@ -0,0 +1,836 @@ + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/bas_details/bas_details.nw + NWChem w/ OpenMP: maximum threads = 1 + + + +============================== echo of input deck ============================== +start + +title "test basis details keyword" + +echo + +geometry +C 0.000000 0.000000 0.000000 +H 0.000000 0.000000 1.089000 +H 1.026719 0.000000 -0.363000 +H -0.513360 -0.889165 -0.363000 +H -0.513360 0.889165 -0.363000 +end + +basis b1 +* details library aug-cc-pvdz +end + +basis b2 bse +* library aug-cc-pvdz +end + +basis b3 spherical +* library aug-cc-pvdz +end + +basis b4 +* library aug-cc-pvdz +end + +set "ao basis" b1 + +dft +vectors output b1.mos +print low +end + +task dft + +set "ao basis" b2 + +dft +vectors input project b1 b1.mos output b2.mos +end + +task dft + +set "ao basis" b3 + +dft +vectors input project b2 b2.mos output b3.mos +end + +task dft + + +set "ao basis" b4 + +dft +vectors input project b3 b3.mos output b4.mos +end + +task dft + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WE40672 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Wed Dec 14 18:04:30 2022 + + compiled = Wed_Dec_14_18:03:49_2022 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4232-g9621f8a386 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/bas_details/bas_details.nw + prefix = bas_details. + data base = ./bas_details.db + status = startup + nproc = 1 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + test basis details keyword + -------------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 + (inverse scale = 0.529177249) + + TD symmetry detected + + ------ + auto-z + ------ + Looking for out-of-plane bends + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00000000 0.00000000 0.00000000 + 2 H 1.0000 -0.62873455 0.62873455 0.62873455 + 3 H 1.0000 0.62873455 -0.62873455 0.62873455 + 4 H 1.0000 -0.62873455 -0.62873455 -0.62873455 + 5 H 1.0000 0.62873455 0.62873455 -0.62873455 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 13.4477252140 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Td + Group number 42 + Group order 24 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.08900 + 2 Stretch 1 3 1.08900 + 3 Stretch 1 4 1.08900 + 4 Stretch 1 5 1.08900 + 5 Bend 2 1 3 109.47122 + 6 Bend 2 1 4 109.47122 + 7 Bend 2 1 5 109.47122 + 8 Bend 3 1 4 109.47122 + 9 Bend 3 1 5 109.47122 + 10 Bend 4 1 5 109.47122 + + + XYZ format geometry + ------------------- + 5 + geometry + C 0.00000000 0.00000000 0.00000000 + H -0.62873455 0.62873455 0.62873455 + H 0.62873455 -0.62873455 0.62873455 + H -0.62873455 -0.62873455 -0.62873455 + H 0.62873455 0.62873455 -0.62873455 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 C | 2.05791 | 1.08900 + 3 H | 1 C | 2.05791 | 1.08900 + 4 H | 1 C | 2.05791 | 1.08900 + 5 H | 1 C | 2.05791 | 1.08900 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 C | 3 H | 109.47 + 2 H | 1 C | 4 H | 109.47 + 2 H | 1 C | 5 H | 109.47 + 3 H | 1 C | 4 H | 109.47 + 3 H | 1 C | 5 H | 109.47 + 4 H | 1 C | 5 H | 109.47 + ------------------------------------------------------------------------------ + number of included internuclear angles: 6 + ============================================================================== + + + + + + Summary of "b1" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvdz on all atoms + + + + + Summary of "b2" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvdz on all atoms + + + + + Summary of "b3" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvdz on all atoms + + + + + Summary of "b4" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * aug-cc-pvdz on all atoms + + + + NWChem DFT Module + ----------------- + + + test basis details keyword + + + Basis "ao basis" -> "b1" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 S 4.69000000E-02 1.000000 + + 5 P 9.43900000E+00 0.038109 + 5 P 2.00200000E+00 0.209480 + 5 P 5.45600000E-01 0.508557 + + 6 P 1.51700000E-01 1.000000 + + 7 P 4.04100000E-02 1.000000 + + 8 D 5.50000000E-01 1.000000 + + 9 D 1.51000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 S 2.97400000E-02 1.000000 + + 4 P 7.27000000E-01 1.000000 + + 5 P 1.41000000E-01 1.000000 + + + + Summary of "ao basis" -> "b1" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvdz 9 23 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + + Caching 1-el integrals + WARNING: movecs_in_org=atomic not equal to movecs_in=./b1.mos + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 + + + Total DFT energy = -40.098721470454 + One electron energy = -79.817762448480 + Coulomb energy = 32.731732491192 + Exchange-Corr. energy = -6.460416727190 + Nuclear repulsion energy = 13.447725214025 + + Numeric. integr. density = 10.000005610713 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + test basis details keyword + + + Basis "ao basis" -> "b2" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 S 4.69000000E-02 1.000000 + + 5 P 9.43900000E+00 0.038109 + 5 P 2.00200000E+00 0.209480 + 5 P 5.45600000E-01 0.508557 + + 6 P 1.51700000E-01 1.000000 + + 7 P 4.04100000E-02 1.000000 + + 8 D 5.50000000E-01 1.000000 + + 9 D 1.51000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 S 2.97400000E-02 1.000000 + + 4 P 7.27000000E-01 1.000000 + + 5 P 1.41000000E-01 1.000000 + + + + Summary of "ao basis" -> "b2" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvdz 9 23 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + + Caching 1-el integrals + WARNING: movecs_in_org=project not equal to movecs_in=./b2.mos + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + + + Total DFT energy = -40.098721474766 + One electron energy = -79.817417679667 + Coulomb energy = 32.731340846306 + Exchange-Corr. energy = -6.460369855430 + Nuclear repulsion energy = 13.447725214025 + + Numeric. integr. density = 10.000005610781 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + test basis details keyword + + + Basis "ao basis" -> "b3" (spherical) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 S 4.69000000E-02 1.000000 + + 5 P 9.43900000E+00 0.038109 + 5 P 2.00200000E+00 0.209480 + 5 P 5.45600000E-01 0.508557 + + 6 P 1.51700000E-01 1.000000 + + 7 P 4.04100000E-02 1.000000 + + 8 D 5.50000000E-01 1.000000 + + 9 D 1.51000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 S 2.97400000E-02 1.000000 + + 4 P 7.27000000E-01 1.000000 + + 5 P 1.41000000E-01 1.000000 + + + + Summary of "ao basis" -> "b3" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvdz 9 23 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + + Caching 1-el integrals + WARNING: movecs_in_org=project not equal to movecs_in=./b3.mos + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 + + + Total DFT energy = -40.098721474784 + One electron energy = -79.817393093582 + Coulomb energy = 32.731313156390 + Exchange-Corr. energy = -6.460366751616 + Nuclear repulsion energy = 13.447725214025 + + Numeric. integr. density = 10.000005610778 + + Total iterative time = 0.2s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + Task times cpu: 0.3s wall: 0.3s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + test basis details keyword + + + Basis "ao basis" -> "b4" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 S 4.69000000E-02 1.000000 + + 5 P 9.43900000E+00 0.038109 + 5 P 2.00200000E+00 0.209480 + 5 P 5.45600000E-01 0.508557 + + 6 P 1.51700000E-01 1.000000 + + 7 P 4.04100000E-02 1.000000 + + 8 D 5.50000000E-01 1.000000 + + 9 D 1.51000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 S 2.97400000E-02 1.000000 + + 4 P 7.27000000E-01 1.000000 + + 5 P 1.41000000E-01 1.000000 + + + + Summary of "ao basis" -> "b4" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C aug-cc-pvdz 9 25 4s3p2d + H aug-cc-pvdz 5 9 3s2p + + + + Caching 1-el integrals + WARNING: movecs_in_org=project not equal to movecs_in=./b4.mos + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 + + + Total DFT energy = -40.100836427564 + One electron energy = -79.804187567806 + Coulomb energy = 32.702475992294 + Exchange-Corr. energy = -6.446850066076 + Nuclear repulsion energy = 13.447725214025 + + Numeric. integr. density = 10.000005618093 + + Total iterative time = 0.3s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1 2.0 2.0 + a2 0.0 0.0 + e 0.0 0.0 + t1 0.0 0.0 + t2 3.0 3.0 + + + Task times cpu: 0.4s wall: 0.4s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 74, address 0x7fedf6985698: + type of elements: double precision + number of elements: 33554432 + address of client space: 0x7fedf6985700 + index for client space: 17581915250195 + total number of bytes: 268435568 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 0 + maximum number of blocks 25 55 + current total bytes 268435568 0 + maximum total bytes 273176464 22512552 + maximum total K-bytes 273177 22513 + maximum total M-bytes 274 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 1.6s wall: 1.6s diff --git a/QA/tests/ch5n_nbo/ch5n_nbo.out b/QA/tests/ch5n_nbo/ch5n_nbo.out index 8a1e543624..ef3227d19c 100644 --- a/QA/tests/ch5n_nbo/ch5n_nbo.out +++ b/QA/tests/ch5n_nbo/ch5n_nbo.out @@ -1,6 +1,6 @@ - argument 1 = /Users/edo/nwchem/nwchem/QA/tests/ch5n_nbo/ch5n_nbo.nw + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/ch5n_nbo/ch5n_nbo.nw NWChem w/ OpenMP: maximum threads = 1 - + ============================== echo of input deck ============================== @@ -46,26 +46,26 @@ task scf property - - - Northwest Computational Chemistry Package (NWChem) 7.0.1 + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 -------------------------------------------------------- - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2020 + + Copyright (c) 1994-2022 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -82,20 +82,20 @@ task scf property --------------- hostname = WE40672 - program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem - date = Thu Jan 20 09:41:42 2022 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Thu Dec 15 15:55:45 2022 - compiled = Thu_Jan_20_09:41:26_2022 - source = /Users/edo/nwchem/nwchem-myfork - nwchem branch = 7.0.0 - nwchem revision = nwchem_on_git-3041-g46a87fae1d + compiled = Thu_Dec_15_11:12:09_2022 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4232-g9621f8a386 ga revision = 5.8.1 - use scalapack = F - input = /Users/edo/nwchem/nwchem/QA/tests/ch5n_nbo/ch5n_nbo.nw + use scalapack = T + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/ch5n_nbo/ch5n_nbo.nw prefix = methylamine. data base = ./methylamine.db status = startup - nproc = 2 + nproc = 1 time left = -1s @@ -113,17 +113,17 @@ task scf property Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry ------------------------------------------------------- Basis "ao basis" -> "" (cartesian) @@ -135,17 +135,17 @@ task scf property 1 S 1.72256000E+02 0.061767 1 S 2.59109000E+01 0.358794 1 S 5.53335000E+00 0.700713 - + 2 S 3.66498000E+00 -0.395897 2 S 7.70545000E-01 1.215840 - + 3 P 3.66498000E+00 0.236460 3 P 7.70545000E-01 0.860619 - + 4 S 1.95857000E-01 1.000000 - + 5 P 1.95857000E-01 1.000000 - + N (Nitrogen) ------------ Exponent Coefficients @@ -153,26 +153,26 @@ task scf property 1 S 2.42766000E+02 0.059866 1 S 3.64851000E+01 0.352955 1 S 7.81449000E+00 0.706513 - + 2 S 5.42522000E+00 -0.413301 2 S 1.14915000E+00 1.224420 - + 3 P 5.42522000E+00 0.237972 3 P 1.14915000E+00 0.858953 - + 4 S 2.83205000E-01 1.000000 - + 5 P 2.83205000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.44717800E+00 0.156285 1 S 8.24547000E-01 0.904691 - + 2 S 1.83192000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -190,20 +190,20 @@ task scf property Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - no constraints, skipping 0.0000000000000000 - no constraints, skipping 0.0000000000000000 - - + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.05290211 0.71185194 0.00000000 @@ -213,14 +213,14 @@ task scf property 5 H 1.0000 0.56673311 1.07518494 -0.88998100 6 H 1.0000 -0.42321689 -1.09481506 0.82466200 7 H 1.0000 -0.42321689 -1.09481506 -0.82466200 - + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 42.0501640369 @@ -229,14 +229,14 @@ task scf property X Y Z ---------------- ---------------- ---------------- -0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.47000 @@ -260,8 +260,8 @@ task scf property 19 Torsion 4 1 2 7 -180.00000 20 Torsion 5 1 2 6 180.00000 21 Torsion 5 1 2 7 -60.00002 - - + + XYZ format geometry ------------------- 7 @@ -273,7 +273,7 @@ task scf property H 0.56673311 1.07518494 -0.88998100 H -0.42321689 -1.09481506 0.82466200 H -0.42321689 -1.09481506 -0.82466200 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -313,11 +313,11 @@ task scf property NWChem SCF Module ----------------- - - + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - + + ao basis = "ao basis" functions = 28 @@ -342,14 +342,14 @@ task scf property - Forming initial guess at 0.0s - + Forming initial guess at 0.1s + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -93.95811521 - + Non-variational initial energy ------------------------------ @@ -358,7 +358,7 @@ task scf property 2-e energy = 71.724848 HOMO = -0.284461 LUMO = 0.165748 - + Starting SCF solution at 0.1s @@ -373,326 +373,29 @@ task scf property ---------------------------------------------- + Integral file = ./methylamine.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 5 Max. records in file = 117219 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0% + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -94.6569799642 5.76D-01 1.61D-01 0.1 - 2 -94.6769419394 2.08D-01 9.60D-02 0.1 - 3 -94.6794315982 7.27D-03 4.02D-03 0.2 - 4 -94.6794442175 4.80D-05 1.69D-05 0.2 + 1 -94.6569803630 5.76D-01 1.61D-01 0.2 + 2 -94.6769427089 2.08D-01 9.60D-02 0.2 + 3 -94.6794323073 7.27D-03 4.02D-03 0.2 + 4 -94.6794449266 4.80D-05 1.69D-05 0.2 Final RHF results ------------------ - Total SCF energy = -94.679444217463 - One-electron energy = -210.716791899971 - Two-electron energy = 73.987183645572 - Nuclear repulsion energy = 42.050164036937 - - Time for solution = 0.2s - - - Final eigenvalues - ----------------- - - 1 - 1 -15.4458 - 2 -11.1826 - 3 -1.1640 - 4 -0.8920 - 5 -0.6590 - 6 -0.5928 - 7 -0.5492 - 8 -0.5171 - 9 -0.3687 - 10 0.2663 - 11 0.3293 - 12 0.3359 - 13 0.3571 - 14 0.3821 - 15 0.4500 - 16 0.9476 - 17 0.9779 - 18 0.9873 - 19 1.2592 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.118262D+01 - MO Center= 5.3D-02, 7.1D-01, 1.2D-17, r^2= 2.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.987262 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.163995D+00 - MO Center= -9.1D-02, -4.6D-01, -9.9D-16, r^2= 9.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.597567 2 N s 6 0.208632 1 C s - 10 -0.198832 2 N s 11 0.176693 2 N s - - Vector 4 Occ=2.000000D+00 E=-8.920202D-01 - MO Center= -6.2D-04, 4.5D-01, -2.2D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.573813 1 C s 15 -0.334534 2 N s - 1 -0.180646 1 C s 2 0.174168 1 C s - - Vector 5 Occ=2.000000D+00 E=-6.589709D-01 - MO Center= -3.1D-02, -4.0D-01, 5.0D-15, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.323151 2 N pz 18 0.278358 2 N pz - 5 0.203085 1 C pz 25 0.187028 6 H s - 27 -0.187028 7 H s 9 0.172893 1 C pz - - Vector 6 Occ=2.000000D+00 E=-5.928086D-01 - MO Center= -2.0D-01, 4.5D-01, 8.2D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.312416 1 C px 7 0.242702 1 C px - 19 -0.234274 3 H s 20 -0.215917 3 H s - 12 0.192309 2 N px 16 0.189106 2 N px - - Vector 7 Occ=2.000000D+00 E=-5.492395D-01 - MO Center= 9.9D-02, 7.8D-02, 1.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.318201 2 N py 13 -0.316324 2 N py - 4 0.295968 1 C py 8 0.209281 1 C py - 3 0.165729 1 C px 7 0.155347 1 C px - - Vector 8 Occ=2.000000D+00 E=-5.170762D-01 - MO Center= 1.7D-01, 3.8D-01, 9.0D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.325108 1 C pz 9 0.275670 1 C pz - 14 -0.205748 2 N pz 18 -0.205257 2 N pz - 21 0.201916 4 H s 23 -0.201916 5 H s - 22 0.194877 4 H s 24 -0.194877 5 H s - - Vector 9 Occ=2.000000D+00 E=-3.687330D-01 - MO Center= 1.1D-01, -5.2D-01, -2.7D-15, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 0.543111 2 N px 12 0.412271 2 N px - 15 0.262843 2 N s 20 0.210201 3 H s - 17 -0.204476 2 N py - - Vector 10 Occ=0.000000D+00 E= 2.663262D-01 - MO Center= -3.6D-01, -2.3D-01, -1.0D-13, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.174255 1 C s 15 1.178750 2 N s - 26 -0.743073 6 H s 28 -0.743073 7 H s - 20 -0.735768 3 H s 8 0.581689 1 C py - 22 -0.572895 4 H s 24 -0.572895 5 H s - 16 -0.324418 2 N px - - Vector 11 Occ=0.000000D+00 E= 3.293298D-01 - MO Center= 5.1D-02, 4.3D-01, -1.8D-12, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.025203 1 C s 15 -1.039044 2 N s - 22 -1.042909 4 H s 24 -1.042909 5 H s - 20 -0.708402 3 H s 26 0.607270 6 H s - 28 0.607270 7 H s 16 0.233517 2 N px - 8 0.198994 1 C py 7 0.174491 1 C px - - Vector 12 Occ=0.000000D+00 E= 3.359297D-01 - MO Center= 2.6D-01, 3.7D-01, 1.4D-12, r^2= 3.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.231543 4 H s 24 1.231543 5 H s - 9 1.165735 1 C pz 26 -0.711954 6 H s - 28 0.711954 7 H s 18 0.408873 2 N pz - 5 0.253926 1 C pz - - Vector 13 Occ=0.000000D+00 E= 3.570777D-01 - MO Center= -5.2D-01, 1.0D+00, 2.9D-13, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 1.779084 3 H s 7 1.442407 1 C px - 22 -0.775480 4 H s 24 -0.775480 5 H s - 3 0.308292 1 C px 16 -0.279779 2 N px - 6 -0.266419 1 C s 15 0.245125 2 N s - - Vector 14 Occ=0.000000D+00 E= 3.821131D-01 - MO Center= -2.1D-01, -4.3D-01, 2.1D-13, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.058718 6 H s 28 -1.058718 7 H s - 18 -0.955791 2 N pz 9 0.903276 1 C pz - 22 -0.852884 4 H s 24 0.852884 5 H s - 14 -0.261729 2 N pz - - Vector 15 Occ=0.000000D+00 E= 4.500279D-01 - MO Center= 2.0D-02, 2.6D-01, 3.9D-14, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.467767 1 C py 17 1.185691 2 N py - 6 -0.952927 1 C s 15 0.655987 2 N s - 26 0.513206 6 H s 28 0.513206 7 H s - 13 0.304274 2 N py 16 0.263856 2 N px - 4 0.207185 1 C py 20 -0.196480 3 H s - - Vector 16 Occ=0.000000D+00 E= 9.475548D-01 - MO Center= -4.5D-02, 4.9D-01, 7.8D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.191373 1 C pz 5 -0.669229 1 C pz - 21 -0.530542 4 H s 23 0.530542 5 H s - 25 -0.316782 6 H s 27 0.316782 7 H s - - Vector 17 Occ=0.000000D+00 E= 9.778730D-01 - MO Center= 1.4D-01, 6.4D-01, -6.2D-15, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.205748 1 C px 19 0.645234 3 H s - 3 -0.616986 1 C px 8 -0.602120 1 C py - 4 0.482282 1 C py 15 -0.290395 2 N s - 21 -0.182479 4 H s 23 -0.182479 5 H s - 25 0.174575 6 H s 27 0.174575 7 H s - - Vector 18 Occ=0.000000D+00 E= 9.873209D-01 - MO Center= 7.5D-02, 7.9D-01, -8.5D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.113158 1 C py 4 -0.924761 1 C py - 7 0.747237 1 C px 3 -0.371464 1 C px - 15 0.319230 2 N s 21 -0.309584 4 H s - 23 -0.309584 5 H s - - Vector 19 Occ=0.000000D+00 E= 1.259218D+00 - MO Center= 4.8D-02, 3.0D-02, 3.6D-13, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.512384 1 C pz 22 -0.945063 4 H s - 24 0.945063 5 H s 5 -0.815072 1 C pz - 25 0.672610 6 H s 27 -0.672610 7 H s - 18 -0.661805 2 N pz 26 -0.459388 6 H s - 28 0.459388 7 H s 21 0.305528 4 H s - - - center of mass - -------------- - x = 0.04154841 y = -0.06271122 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 82.041366847001 -3.638323981209 0.000000000000 - -3.638323981209 17.823512633679 0.000000000000 - 0.000000000000 0.000000000000 78.671997791295 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 6.39 1.99 0.36 1.59 1.06 1.39 - 2 N 7 7.77 1.99 0.36 1.82 1.35 2.26 - 3 H 1 0.83 0.48 0.35 - 4 H 1 0.79 0.48 0.32 - 5 H 1 0.79 0.48 0.32 - 6 H 1 0.71 0.46 0.25 - 7 H 1 0.71 0.46 0.25 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 -0.000000 0.000000 18.000000 - - 1 1 0 0 -0.639217 0.000000 -0.000000 - 1 0 1 0 0.237259 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 - - 2 2 0 0 -10.994107 0.000000 7.096194 - 2 1 1 0 1.787395 0.000000 3.722922 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -10.586842 0.000000 46.171099 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -9.210443 0.000000 10.514167 - - - Task times cpu: 0.2s wall: 0.2s - - - NWChem Input Module - ------------------- - - - NWChem Property Module - ---------------------- - - - Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - NWChem SCF Module - ----------------- - - - Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - - - ao basis = "ao basis" - functions = 28 - atoms = 7 - closed shells = 9 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./methylamine.movecs - output vectors = ./methylamine.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C 3-21g 5 9 3s2p - N 3-21g 5 9 3s2p - H 3-21g 2 2 2s - - - - Forming initial guess at 0.3s - - - Loading old vectors from job with title : - -Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - - Starting SCF solution at 0.3s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -94.6794442175 4.80D-05 1.58D-05 0.3 - - - Final RHF results - ------------------ - - Total SCF energy = -94.679444217463 - One-electron energy = -210.716791899971 - Two-electron energy = 73.987183645572 + Total SCF energy = -94.679444926574 + One-electron energy = -210.716788537227 + Two-electron energy = 73.987179573716 Nuclear repulsion energy = 42.050164036937 Time for solution = 0.0s @@ -721,165 +424,165 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry 17 0.9779 18 0.9873 19 1.2592 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.118262D+01 - MO Center= 5.3D-02, 7.1D-01, 9.3D-18, r^2= 2.8D-02 + MO Center= 5.3D-02, 7.1D-01, -1.0D-17, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.987262 1 C s - + Vector 3 Occ=2.000000D+00 E=-1.163995D+00 - MO Center= -9.1D-02, -4.6D-01, 1.7D-16, r^2= 9.2D-01 + MO Center= -9.1D-02, -4.6D-01, 2.5D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.597567 2 N s 6 0.208632 1 C s + 15 0.597567 2 N s 6 0.208631 1 C s 10 -0.198832 2 N s 11 0.176693 2 N s - - Vector 4 Occ=2.000000D+00 E=-8.920202D-01 - MO Center= -6.2D-04, 4.5D-01, -9.9D-16, r^2= 1.7D+00 + + Vector 4 Occ=2.000000D+00 E=-8.920205D-01 + MO Center= -6.2D-04, 4.5D-01, 2.5D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.573813 1 C s 15 -0.334534 2 N s - 1 -0.180646 1 C s 2 0.174168 1 C s - - Vector 5 Occ=2.000000D+00 E=-6.589709D-01 - MO Center= -3.1D-02, -4.0D-01, 4.2D-15, r^2= 1.6D+00 + 6 0.573814 1 C s 15 -0.334534 2 N s + 1 -0.180647 1 C s 2 0.174168 1 C s + + Vector 5 Occ=2.000000D+00 E=-6.589713D-01 + MO Center= -3.1D-02, -4.0D-01, -1.8D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.323151 2 N pz 18 0.278358 2 N pz 5 0.203085 1 C pz 25 0.187028 6 H s 27 -0.187028 7 H s 9 0.172893 1 C pz - - Vector 6 Occ=2.000000D+00 E=-5.928086D-01 - MO Center= -2.0D-01, 4.5D-01, 7.6D-16, r^2= 1.5D+00 + + Vector 6 Occ=2.000000D+00 E=-5.928089D-01 + MO Center= -2.0D-01, 4.5D-01, 1.0D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.312416 1 C px 7 0.242702 1 C px - 19 -0.234274 3 H s 20 -0.215917 3 H s + 3 0.312415 1 C px 7 0.242701 1 C px + 19 -0.234275 3 H s 20 -0.215917 3 H s 12 0.192309 2 N px 16 0.189106 2 N px - - Vector 7 Occ=2.000000D+00 E=-5.492395D-01 - MO Center= 9.9D-02, 7.8D-02, 1.3D-15, r^2= 1.7D+00 + + Vector 7 Occ=2.000000D+00 E=-5.492397D-01 + MO Center= 9.9D-02, 7.8D-02, 1.2D-15, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.318201 2 N py 13 -0.316324 2 N py - 4 0.295968 1 C py 8 0.209281 1 C py - 3 0.165729 1 C px 7 0.155347 1 C px - - Vector 8 Occ=2.000000D+00 E=-5.170762D-01 - MO Center= 1.7D-01, 3.8D-01, 7.5D-15, r^2= 2.0D+00 + 17 -0.318200 2 N py 13 -0.316324 2 N py + 4 0.295967 1 C py 8 0.209280 1 C py + 3 0.165730 1 C px 7 0.155348 1 C px + + Vector 8 Occ=2.000000D+00 E=-5.170761D-01 + MO Center= 1.7D-01, 3.8D-01, -7.4D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.325108 1 C pz 9 0.275670 1 C pz - 14 -0.205748 2 N pz 18 -0.205257 2 N pz + 14 -0.205748 2 N pz 18 -0.205258 2 N pz 21 0.201916 4 H s 23 -0.201916 5 H s - 22 0.194877 4 H s 24 -0.194877 5 H s - - Vector 9 Occ=2.000000D+00 E=-3.687330D-01 - MO Center= 1.1D-01, -5.2D-01, -2.6D-15, r^2= 1.4D+00 + 22 0.194878 4 H s 24 -0.194878 5 H s + + Vector 9 Occ=2.000000D+00 E=-3.687332D-01 + MO Center= 1.1D-01, -5.2D-01, -1.6D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543111 2 N px 12 0.412271 2 N px 15 0.262843 2 N s 20 0.210201 3 H s 17 -0.204476 2 N py - - Vector 10 Occ=0.000000D+00 E= 2.663262D-01 - MO Center= -3.6D-01, -2.3D-01, -1.4D-13, r^2= 3.7D+00 + + Vector 10 Occ=0.000000D+00 E= 2.663259D-01 + MO Center= -3.6D-01, -2.3D-01, -1.6D-13, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.174255 1 C s 15 1.178750 2 N s - 26 -0.743073 6 H s 28 -0.743073 7 H s - 20 -0.735768 3 H s 8 0.581689 1 C py + 6 1.174257 1 C s 15 1.178751 2 N s + 26 -0.743071 6 H s 28 -0.743071 7 H s + 20 -0.735769 3 H s 8 0.581692 1 C py 22 -0.572895 4 H s 24 -0.572895 5 H s - 16 -0.324418 2 N px - - Vector 11 Occ=0.000000D+00 E= 3.293298D-01 - MO Center= 5.1D-02, 4.3D-01, -5.7D-13, r^2= 4.3D+00 + 16 -0.324419 2 N px + + Vector 11 Occ=0.000000D+00 E= 3.293294D-01 + MO Center= 5.1D-02, 4.3D-01, -8.9D-13, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.025203 1 C s 15 -1.039044 2 N s + 6 2.025202 1 C s 15 -1.039044 2 N s 22 -1.042909 4 H s 24 -1.042909 5 H s - 20 -0.708402 3 H s 26 0.607270 6 H s - 28 0.607270 7 H s 16 0.233517 2 N px - 8 0.198994 1 C py 7 0.174491 1 C px - - Vector 12 Occ=0.000000D+00 E= 3.359297D-01 - MO Center= 2.6D-01, 3.7D-01, 2.4D-13, r^2= 3.9D+00 + 20 -0.708399 3 H s 26 0.607271 6 H s + 28 0.607271 7 H s 16 0.233517 2 N px + 8 0.198996 1 C py 7 0.174492 1 C px + + Vector 12 Occ=0.000000D+00 E= 3.359293D-01 + MO Center= 2.6D-01, 3.7D-01, 7.6D-13, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.231543 4 H s 24 1.231543 5 H s - 9 1.165735 1 C pz 26 -0.711954 6 H s - 28 0.711954 7 H s 18 0.408873 2 N pz + 22 -1.231542 4 H s 24 1.231542 5 H s + 9 1.165735 1 C pz 26 -0.711953 6 H s + 28 0.711953 7 H s 18 0.408873 2 N pz 5 0.253926 1 C pz - - Vector 13 Occ=0.000000D+00 E= 3.570777D-01 - MO Center= -5.2D-01, 1.0D+00, 2.3D-13, r^2= 2.6D+00 + + Vector 13 Occ=0.000000D+00 E= 3.570776D-01 + MO Center= -5.2D-01, 1.0D+00, -5.0D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.779084 3 H s 7 1.442407 1 C px + 20 1.779083 3 H s 7 1.442406 1 C px 22 -0.775480 4 H s 24 -0.775480 5 H s - 3 0.308292 1 C px 16 -0.279779 2 N px - 6 -0.266419 1 C s 15 0.245125 2 N s - - Vector 14 Occ=0.000000D+00 E= 3.821131D-01 - MO Center= -2.1D-01, -4.3D-01, 2.1D-13, r^2= 3.7D+00 + 3 0.308293 1 C px 16 -0.279779 2 N px + 6 -0.266421 1 C s 15 0.245126 2 N s + + Vector 14 Occ=0.000000D+00 E= 3.821130D-01 + MO Center= -2.1D-01, -4.3D-01, 2.2D-13, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.058718 6 H s 28 -1.058718 7 H s + 26 1.058717 6 H s 28 -1.058717 7 H s 18 -0.955791 2 N pz 9 0.903276 1 C pz 22 -0.852884 4 H s 24 0.852884 5 H s 14 -0.261729 2 N pz - - Vector 15 Occ=0.000000D+00 E= 4.500279D-01 - MO Center= 2.0D-02, 2.6D-01, 1.2D-14, r^2= 2.5D+00 + + Vector 15 Occ=0.000000D+00 E= 4.500272D-01 + MO Center= 2.0D-02, 2.6D-01, 5.6D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.467767 1 C py 17 1.185691 2 N py - 6 -0.952927 1 C s 15 0.655987 2 N s - 26 0.513206 6 H s 28 0.513206 7 H s - 13 0.304274 2 N py 16 0.263856 2 N px - 4 0.207185 1 C py 20 -0.196480 3 H s - - Vector 16 Occ=0.000000D+00 E= 9.475548D-01 - MO Center= -4.5D-02, 4.9D-01, 1.6D-15, r^2= 2.1D+00 + 8 1.467766 1 C py 17 1.185692 2 N py + 6 -0.952929 1 C s 15 0.655986 2 N s + 26 0.513205 6 H s 28 0.513205 7 H s + 13 0.304274 2 N py 16 0.263857 2 N px + 4 0.207184 1 C py 20 -0.196480 3 H s + + Vector 16 Occ=0.000000D+00 E= 9.475520D-01 + MO Center= -4.5D-02, 4.9D-01, 9.0D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.191373 1 C pz 5 -0.669229 1 C pz - 21 -0.530542 4 H s 23 0.530542 5 H s - 25 -0.316782 6 H s 27 0.316782 7 H s - - Vector 17 Occ=0.000000D+00 E= 9.778730D-01 - MO Center= 1.4D-01, 6.4D-01, 1.1D-15, r^2= 1.9D+00 + 9 1.191358 1 C pz 5 -0.669222 1 C pz + 21 -0.530543 4 H s 23 0.530543 5 H s + 25 -0.316789 6 H s 27 0.316789 7 H s + + Vector 17 Occ=0.000000D+00 E= 9.778717D-01 + MO Center= 1.4D-01, 6.4D-01, -4.0D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.205748 1 C px 19 0.645234 3 H s - 3 -0.616986 1 C px 8 -0.602120 1 C py - 4 0.482282 1 C py 15 -0.290395 2 N s - 21 -0.182479 4 H s 23 -0.182479 5 H s - 25 0.174575 6 H s 27 0.174575 7 H s - - Vector 18 Occ=0.000000D+00 E= 9.873209D-01 - MO Center= 7.5D-02, 7.9D-01, -4.1D-15, r^2= 1.5D+00 + 7 1.205749 1 C px 19 0.645240 3 H s + 3 -0.616987 1 C px 8 -0.602107 1 C py + 4 0.482270 1 C py 15 -0.290392 2 N s + 21 -0.182480 4 H s 23 -0.182480 5 H s + 25 0.174582 6 H s 27 0.174582 7 H s + + Vector 18 Occ=0.000000D+00 E= 9.873206D-01 + MO Center= 7.5D-02, 7.9D-01, -2.8D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.113158 1 C py 4 -0.924761 1 C py - 7 0.747237 1 C px 3 -0.371464 1 C px - 15 0.319230 2 N s 21 -0.309584 4 H s - 23 -0.309584 5 H s - - Vector 19 Occ=0.000000D+00 E= 1.259218D+00 - MO Center= 4.8D-02, 3.0D-02, 1.3D-13, r^2= 2.7D+00 + 8 1.113164 1 C py 4 -0.924767 1 C py + 7 0.747221 1 C px 3 -0.371456 1 C px + 15 0.319233 2 N s 21 -0.309582 4 H s + 23 -0.309582 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.259216D+00 + MO Center= 4.8D-02, 3.0D-02, -4.4D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.512384 1 C pz 22 -0.945063 4 H s - 24 0.945063 5 H s 5 -0.815072 1 C pz - 25 0.672610 6 H s 27 -0.672610 7 H s - 18 -0.661805 2 N pz 26 -0.459388 6 H s - 28 0.459388 7 H s 21 0.305528 4 H s - + 9 1.512396 1 C pz 22 -0.945070 4 H s + 24 0.945070 5 H s 5 -0.815081 1 C pz + 25 0.672602 6 H s 27 -0.672602 7 H s + 18 -0.661802 2 N pz 26 -0.459385 6 H s + 28 0.459385 7 H s 21 0.305529 4 H s + center of mass -------------- @@ -890,7 +593,7 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry 82.041366847001 -3.638323981209 0.000000000000 -3.638323981209 17.823512633679 0.000000000000 0.000000000000 0.000000000000 78.671997791295 - + Mulliken analysis of the total density -------------------------------------- @@ -903,52 +606,362 @@ Methylamine...rhf/3-21g//Pople-Gordon standard geometry 5 H 1 0.79 0.48 0.32 6 H 1 0.71 0.46 0.25 7 H 1 0.71 0.46 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 -0.000000 0.000000 18.000000 - - 1 1 0 0 -0.639217 0.000000 -0.000000 + + 1 1 0 0 -0.639214 0.000000 -0.000000 1 0 1 0 0.237259 0.000000 0.000000 - 1 0 0 1 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.994111 0.000000 7.096194 + 2 1 1 0 1.787392 0.000000 3.722922 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -10.586845 0.000000 46.171099 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -9.210448 0.000000 10.514167 + - 2 2 0 0 -10.994107 0.000000 7.096194 - 2 1 1 0 1.787395 0.000000 3.722922 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -10.586842 0.000000 46.171099 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -9.210443 0.000000 10.514167 + Parallel integral file used 2 records with 0 large values + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + NWChem Property Module + ---------------------- + + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry + + NWChem SCF Module + ----------------- + + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry + + + + ao basis = "ao basis" + functions = 28 + atoms = 7 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = ./methylamine.movecs + output vectors = ./methylamine.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C 3-21g 5 9 3s2p + N 3-21g 5 9 3s2p + H 3-21g 2 2 2s + + + + Forming initial guess at 0.2s + + + Loading old vectors from job with title : + +Methylamine...rhf/3-21g//Pople-Gordon standard geometry + + + Starting SCF solution at 0.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + Integral file = ./methylamine.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 5 Max. records in file = 117219 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0% + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -94.6794449408 4.80D-05 1.57D-05 0.2 + + + Final RHF results + ------------------ + + Total SCF energy = -94.679444940758 + One-electron energy = -210.716788537227 + Two-electron energy = 73.987179559532 + Nuclear repulsion energy = 42.050164036937 + + Time for solution = 0.0s + + + Final eigenvalues + ----------------- + + 1 + 1 -15.4458 + 2 -11.1826 + 3 -1.1640 + 4 -0.8920 + 5 -0.6590 + 6 -0.5928 + 7 -0.5492 + 8 -0.5171 + 9 -0.3687 + 10 0.2663 + 11 0.3293 + 12 0.3359 + 13 0.3571 + 14 0.3821 + 15 0.4500 + 16 0.9476 + 17 0.9779 + 18 0.9873 + 19 1.2592 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.118262D+01 + MO Center= 5.3D-02, 7.1D-01, -8.9D-18, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.987262 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.163995D+00 + MO Center= -9.1D-02, -4.6D-01, 3.3D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.597567 2 N s 6 0.208631 1 C s + 10 -0.198832 2 N s 11 0.176693 2 N s + + Vector 4 Occ=2.000000D+00 E=-8.920205D-01 + MO Center= -6.2D-04, 4.5D-01, 3.4D-15, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.573814 1 C s 15 -0.334534 2 N s + 1 -0.180647 1 C s 2 0.174168 1 C s + + Vector 5 Occ=2.000000D+00 E=-6.589714D-01 + MO Center= -3.1D-02, -4.0D-01, -2.1D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.323151 2 N pz 18 0.278358 2 N pz + 5 0.203085 1 C pz 25 0.187028 6 H s + 27 -0.187028 7 H s 9 0.172893 1 C pz + + Vector 6 Occ=2.000000D+00 E=-5.928089D-01 + MO Center= -2.0D-01, 4.5D-01, 1.1D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.312415 1 C px 7 0.242701 1 C px + 19 -0.234275 3 H s 20 -0.215917 3 H s + 12 0.192309 2 N px 16 0.189106 2 N px + + Vector 7 Occ=2.000000D+00 E=-5.492397D-01 + MO Center= 9.9D-02, 7.8D-02, -7.2D-16, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.318200 2 N py 13 -0.316324 2 N py + 4 0.295967 1 C py 8 0.209280 1 C py + 3 0.165730 1 C px 7 0.155348 1 C px + + Vector 8 Occ=2.000000D+00 E=-5.170761D-01 + MO Center= 1.7D-01, 3.8D-01, -6.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.325108 1 C pz 9 0.275670 1 C pz + 14 -0.205748 2 N pz 18 -0.205258 2 N pz + 21 0.201916 4 H s 23 -0.201916 5 H s + 22 0.194878 4 H s 24 -0.194878 5 H s + + Vector 9 Occ=2.000000D+00 E=-3.687332D-01 + MO Center= 1.1D-01, -5.2D-01, -1.4D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.543111 2 N px 12 0.412271 2 N px + 15 0.262843 2 N s 20 0.210201 3 H s + 17 -0.204476 2 N py + + Vector 10 Occ=0.000000D+00 E= 2.663259D-01 + MO Center= -3.6D-01, -2.3D-01, -9.7D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.174257 1 C s 15 1.178751 2 N s + 26 -0.743071 6 H s 28 -0.743071 7 H s + 20 -0.735769 3 H s 8 0.581692 1 C py + 22 -0.572895 4 H s 24 -0.572895 5 H s + 16 -0.324419 2 N px + + Vector 11 Occ=0.000000D+00 E= 3.293294D-01 + MO Center= 5.1D-02, 4.3D-01, -1.1D-12, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.025202 1 C s 15 -1.039044 2 N s + 22 -1.042909 4 H s 24 -1.042909 5 H s + 20 -0.708399 3 H s 26 0.607271 6 H s + 28 0.607271 7 H s 16 0.233517 2 N px + 8 0.198996 1 C py 7 0.174492 1 C px + + Vector 12 Occ=0.000000D+00 E= 3.359293D-01 + MO Center= 2.6D-01, 3.7D-01, 9.5D-13, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.231542 4 H s 24 1.231542 5 H s + 9 1.165735 1 C pz 26 -0.711953 6 H s + 28 0.711953 7 H s 18 0.408873 2 N pz + 5 0.253926 1 C pz + + Vector 13 Occ=0.000000D+00 E= 3.570776D-01 + MO Center= -5.2D-01, 1.0D+00, 4.6D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.779083 3 H s 7 1.442407 1 C px + 22 -0.775480 4 H s 24 -0.775480 5 H s + 3 0.308293 1 C px 16 -0.279779 2 N px + 6 -0.266421 1 C s 15 0.245126 2 N s + + Vector 14 Occ=0.000000D+00 E= 3.821130D-01 + MO Center= -2.1D-01, -4.3D-01, 1.1D-13, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.058717 6 H s 28 -1.058717 7 H s + 18 -0.955791 2 N pz 9 0.903276 1 C pz + 22 -0.852884 4 H s 24 0.852884 5 H s + 14 -0.261729 2 N pz + + Vector 15 Occ=0.000000D+00 E= 4.500272D-01 + MO Center= 2.0D-02, 2.6D-01, 3.9D-14, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.467766 1 C py 17 1.185692 2 N py + 6 -0.952929 1 C s 15 0.655986 2 N s + 26 0.513205 6 H s 28 0.513205 7 H s + 13 0.304274 2 N py 16 0.263857 2 N px + 4 0.207184 1 C py 20 -0.196480 3 H s + + Vector 16 Occ=0.000000D+00 E= 9.475520D-01 + MO Center= -4.5D-02, 4.9D-01, 4.3D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.191358 1 C pz 5 -0.669222 1 C pz + 21 -0.530543 4 H s 23 0.530543 5 H s + 25 -0.316789 6 H s 27 0.316789 7 H s + + Vector 17 Occ=0.000000D+00 E= 9.778717D-01 + MO Center= 1.4D-01, 6.4D-01, -2.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.205750 1 C px 19 0.645240 3 H s + 3 -0.616987 1 C px 8 -0.602106 1 C py + 4 0.482269 1 C py 15 -0.290391 2 N s + 21 -0.182480 4 H s 23 -0.182480 5 H s + 25 0.174582 6 H s 27 0.174582 7 H s + + Vector 18 Occ=0.000000D+00 E= 9.873206D-01 + MO Center= 7.5D-02, 7.9D-01, -3.8D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.113165 1 C py 4 -0.924767 1 C py + 7 0.747220 1 C px 3 -0.371455 1 C px + 15 0.319233 2 N s 21 -0.309582 4 H s + 23 -0.309582 5 H s + + Vector 19 Occ=0.000000D+00 E= 1.259216D+00 + MO Center= 4.8D-02, 3.0D-02, -4.4D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.512396 1 C pz 22 -0.945070 4 H s + 24 0.945070 5 H s 5 -0.815081 1 C pz + 25 0.672602 6 H s 27 -0.672602 7 H s + 18 -0.661801 2 N pz 26 -0.459384 6 H s + 28 0.459384 7 H s 21 0.305529 4 H s + + + center of mass + -------------- + x = 0.04154841 y = -0.06271122 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 82.041366847001 -3.638323981209 0.000000000000 + -3.638323981209 17.823512633679 0.000000000000 + 0.000000000000 0.000000000000 78.671997791295 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.39 1.99 0.36 1.59 1.06 1.39 + 2 N 7 7.77 1.99 0.36 1.82 1.35 2.26 + 3 H 1 0.83 0.48 0.35 + 4 H 1 0.79 0.48 0.32 + 5 H 1 0.79 0.48 0.32 + 6 H 1 0.71 0.46 0.25 + 7 H 1 0.71 0.46 0.25 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 18.000000 + + 1 1 0 0 -0.639214 0.000000 -0.000000 + 1 0 1 0 0.237259 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -10.994111 0.000000 7.096194 + 2 1 1 0 1.787392 0.000000 3.722922 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -10.586845 0.000000 46.171099 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -9.210448 0.000000 10.514167 + + + Parallel integral file used 2 records with 0 large values Input for gennbo program written to file ./methylamine.gen. Reading MOs from: ./methylamine.movecs - Task times cpu: 0.1s wall: 0.1s - - + Task times cpu: 0.0s wall: 0.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays - - GA Statistics for process 0 - ------------------------------ - - create destroy get put acc scatter gather read&inc -calls: 249 249 2207 1416 1077 2 0 492 -number of processes/call -4.63e+14 2.14e+14 -1.08e+15 2.00e+00 0.00e+00 -bytes total: 1.97e+06 1.16e+06 2.73e+05 4.48e+02 0.00e+00 3.94e+03 -bytes remote: 6.95e+04 5.02e+04 1.51e+04 2.24e+02 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 72960 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -957,18 +970,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 16 15 + maximum number of blocks 17 15 current total bytes 0 0 - maximum total bytes 80136 22509800 - maximum total K-bytes 81 22510 - maximum total M-bytes 1 23 - - + maximum total bytes 2633672 22509800 + maximum total K-bytes 2634 22510 + maximum total M-bytes 3 23 + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, @@ -994,27 +1007,27 @@ MA usage statistics: "NWChem: Past, present, and future J. Chem. Phys. 152, 184102 (2020) doi:10.1063/5.0004997 - + AUTHORS ------- - E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, - T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, - A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, - K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, - O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, - Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, - D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, - A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, - P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, - M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. - Total times cpu: 0.4s wall: 0.4s + Total times cpu: 0.3s wall: 0.3s diff --git a/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw b/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw new file mode 100644 index 0000000000..f4b54f3048 --- /dev/null +++ b/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw @@ -0,0 +1,252 @@ +## +## Real-time TDDFT QA +## rt_tddft_cytosine_cam_cdfit +## +## This will test range-separated XC and charge density fitting by +## propagating from a converged ground state in the absence of an +## external field. Since we are at a variational minimum, the dipole +## moment and energy should be time-independent and consistent with +## the DFT SCF values. +## +## Suggested checks: +## nw_rtparse -xdipole -px -c myrun.out cytosine.out +## nw_rtparse -xdipole -py -c myrun.out cytosine.out +## nw_rtparse -xdipole -pz -c myrun.out cytosine.out +## nw_rtparse -xenergy -c myrun.out cytosine.out +## + +title "Cytosine CD fitting + CAM-B3LYP" + +memory 1800 mb + +start cytosine +echo + +geometry "system" units angstroms noautosym nocenter noautoz + C -0.21392 1.48233 -2.56453 + C 1.70616 2.50220 -1.71935 + C 2.22400 1.26962 -1.26854 + C 1.47919 0.17758 -1.49356 + H -0.16957 -0.54127 -2.42952 + H 2.00878 4.39665 -1.75063 + H 3.23491 3.58949 -1.32727 + H 3.09143 1.21549 -0.77806 + H 1.72181 -0.74069 -1.17471 + N 0.28958 0.27064 -2.13203 + N 0.52437 2.60665 -2.33531 + N 2.40270 3.63507 -1.53819 + O -1.30179 1.51461 -3.16181 +end + +set geometry "system" + + +## +## H, C, N, O: cc-pvdz +## +basis spherical +H S + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 +H S + 0.1220000 1.0000000 +H P + 0.7270000 1.0000000 +C S + 6665.0000000 0.0006920 -0.0001460 + 1000.0000000 0.0053290 -0.0011540 + 228.0000000 0.0270770 -0.0057250 + 64.7100000 0.1017180 -0.0233120 + 21.0600000 0.2747400 -0.0639550 + 7.4950000 0.4485640 -0.1499810 + 2.7970000 0.2850740 -0.1272620 + 0.5215000 0.0152040 0.5445290 +C S + 0.1596000 1.0000000 +C P + 9.4390000 0.0381090 + 2.0020000 0.2094800 + 0.5456000 0.5085570 +C P + 0.1517000 1.0000000 +C D + 0.5500000 1.0000000 +N S + 9046.0000000 0.0007000 -0.0001530 + 1357.0000000 0.0053890 -0.0012080 + 309.3000000 0.0274060 -0.0059920 + 87.7300000 0.1032070 -0.0245440 + 28.5600000 0.2787230 -0.0674590 + 10.2100000 0.4485400 -0.1580780 + 3.8380000 0.2782380 -0.1218310 + 0.7466000 0.0154400 0.5490030 +N S + 0.2248000 1.0000000 +N P + 13.5500000 0.0399190 + 2.9170000 0.2171690 + 0.7973000 0.5103190 +N P + 0.2185000 1.0000000 +N D + 0.8170000 1.0000000 +O S + 11720.0000000 0.0007100 -0.0001600 + 1759.0000000 0.0054700 -0.0012630 + 400.8000000 0.0278370 -0.0062670 + 113.7000000 0.1048000 -0.0257160 + 37.0300000 0.2830620 -0.0709240 + 13.2700000 0.4487190 -0.1654110 + 5.0250000 0.2709520 -0.1169550 + 1.0130000 0.0154580 0.5573680 +O S + 0.3023000 1.0000000 +O P + 17.7000000 0.0430180 + 3.8540000 0.2289130 + 1.0460000 0.5087280 +O P + 0.2753000 1.0000000 +O D + 1.1850000 1.0000000 +end + + +# ## +# ## H, C, N, O: ahlrichs coulomb fitting +# ## +basis "cd basis" +H S + 9.30813000E+00 0.03446618 + 2.30671800E+00 0.12253380 +H S + 7.52012000E-01 1.0000000 +H S + 2.73978000E-01 1.0000000 +H P + 2.03270400E+00 1.0000000 +H P + 7.90252000E-01 1.0000000 +H D + 2.01954800E+00 1.0000000 +C S + 5.91553927E+02 0.31582020 + 1.72117940E+02 0.87503863 + 5.47992590E+01 2.30760524 +C S + 1.89590940E+01 1.0000000 +C S + 7.05993000E+00 1.0000000 +C S + 2.79484900E+00 1.0000000 +C S + 1.15863400E+00 1.0000000 +C S + 4.94324000E-01 1.0000000 +C S + 2.12969000E-01 1.0000000 +C P + 3.27847358E-01 1.0000000 +C P + 7.86833659E-01 1.0000000 +C P + 1.97101832E+00 1.0000000 +C D + 4.01330100E+00 1.0000000 +C D + 1.24750500E+00 1.0000000 +C D + 4.08148000E-01 1.0000000 +C F + 9.00000000E-01 1.0000000 +N S + 7.91076935E+02 0.41567506 + 2.29450184E+02 1.14750694 + 7.28869600E+01 3.01935767 +N S + 2.51815960E+01 1.0000000 +N S + 9.37169700E+00 1.0000000 +N S + 3.71065500E+00 1.0000000 +N S + 1.53946300E+00 1.0000000 +N S + 6.57553000E-01 1.0000000 +N S + 2.83654000E-01 1.0000000 +N P + 4.70739194E-01 1.0000000 +N P + 1.12977407E+00 1.0000000 +N P + 2.83008403E+00 1.0000000 +N D + 5.83298650E+00 1.0000000 +N D + 1.73268650E+00 1.0000000 +N D + 5.45242500E-01 1.0000000 +N F + 1.82648000E+00 1.0000000 +O S + 9.57843253E+02 0.56249624 + 2.81967425E+02 1.49108985 + 9.01998320E+01 3.86547733 +O S + 3.11382990E+01 1.0000000 +O S + 1.14937320E+01 1.0000000 +O S + 4.48404900E+00 1.0000000 +O S + 1.82350400E+00 1.0000000 +O S + 7.60903000E-01 1.0000000 +O S + 3.20292000E-01 1.0000000 +O P + 6.14708863E-01 1.0000000 +O P + 1.47530127E+00 1.0000000 +O P + 3.69562968E+00 1.0000000 +O D + 7.65267200E+00 1.0000000 +O D + 2.21786800E+00 1.0000000 +O D + 6.82337000E-01 1.0000000 +O F + 2.19178082E+00 1.0000000 +end + + +## +## CAM-B3LYP with tight convergence +## +## (no need for "direct" since coulomb part done with charge density fitting) +## +dft + xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 + convergence density 1d-9 + tolerances tight acccoul 10 +end +task dft energy + + +## +## No excitation, just propagate a few steps with full checking and profiling +## +rt_tddft + tmax 1.0 + dt 0.2 + + nchecks * + checklvl 3 + nrestarts 0 + prof +end +task dft rt_tddft diff --git a/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out b/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out new file mode 100644 index 0000000000..070b7b61c2 --- /dev/null +++ b/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.out @@ -0,0 +1,2949 @@ + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw + NWChem w/ OpenMP: maximum threads = 1 + + + +============================== echo of input deck ============================== +## +## Real-time TDDFT QA +## rt_tddft_cytosine_cam_cdfit +## +## This will test range-separated XC and charge density fitting by +## propagating from a converged ground state in the absence of an +## external field. Since we are at a variational minimum, the dipole +## moment and energy should be time-independent and consistent with +## the DFT SCF values. +## +## Suggested checks: +## nw_rtparse -xdipole -px -c myrun.out cytosine.out +## nw_rtparse -xdipole -py -c myrun.out cytosine.out +## nw_rtparse -xdipole -pz -c myrun.out cytosine.out +## nw_rtparse -xenergy -c myrun.out cytosine.out +## + +title "Cytosine CD fitting + CAM-B3LYP" + +memory 1800 mb + +start cytosine +echo + +geometry "system" units angstroms noautosym nocenter noautoz + C -0.21392 1.48233 -2.56453 + C 1.70616 2.50220 -1.71935 + C 2.22400 1.26962 -1.26854 + C 1.47919 0.17758 -1.49356 + H -0.16957 -0.54127 -2.42952 + H 2.00878 4.39665 -1.75063 + H 3.23491 3.58949 -1.32727 + H 3.09143 1.21549 -0.77806 + H 1.72181 -0.74069 -1.17471 + N 0.28958 0.27064 -2.13203 + N 0.52437 2.60665 -2.33531 + N 2.40270 3.63507 -1.53819 + O -1.30179 1.51461 -3.16181 +end + +set geometry "system" + + +## +## H, C, N, O: cc-pvdz +## +basis spherical +H S + 13.0100000 0.0196850 + 1.9620000 0.1379770 + 0.4446000 0.4781480 +H S + 0.1220000 1.0000000 +H P + 0.7270000 1.0000000 +C S + 6665.0000000 0.0006920 -0.0001460 + 1000.0000000 0.0053290 -0.0011540 + 228.0000000 0.0270770 -0.0057250 + 64.7100000 0.1017180 -0.0233120 + 21.0600000 0.2747400 -0.0639550 + 7.4950000 0.4485640 -0.1499810 + 2.7970000 0.2850740 -0.1272620 + 0.5215000 0.0152040 0.5445290 +C S + 0.1596000 1.0000000 +C P + 9.4390000 0.0381090 + 2.0020000 0.2094800 + 0.5456000 0.5085570 +C P + 0.1517000 1.0000000 +C D + 0.5500000 1.0000000 +N S + 9046.0000000 0.0007000 -0.0001530 + 1357.0000000 0.0053890 -0.0012080 + 309.3000000 0.0274060 -0.0059920 + 87.7300000 0.1032070 -0.0245440 + 28.5600000 0.2787230 -0.0674590 + 10.2100000 0.4485400 -0.1580780 + 3.8380000 0.2782380 -0.1218310 + 0.7466000 0.0154400 0.5490030 +N S + 0.2248000 1.0000000 +N P + 13.5500000 0.0399190 + 2.9170000 0.2171690 + 0.7973000 0.5103190 +N P + 0.2185000 1.0000000 +N D + 0.8170000 1.0000000 +O S + 11720.0000000 0.0007100 -0.0001600 + 1759.0000000 0.0054700 -0.0012630 + 400.8000000 0.0278370 -0.0062670 + 113.7000000 0.1048000 -0.0257160 + 37.0300000 0.2830620 -0.0709240 + 13.2700000 0.4487190 -0.1654110 + 5.0250000 0.2709520 -0.1169550 + 1.0130000 0.0154580 0.5573680 +O S + 0.3023000 1.0000000 +O P + 17.7000000 0.0430180 + 3.8540000 0.2289130 + 1.0460000 0.5087280 +O P + 0.2753000 1.0000000 +O D + 1.1850000 1.0000000 +end + + +# ## +# ## H, C, N, O: ahlrichs coulomb fitting +# ## +basis "cd basis" +H S + 9.30813000E+00 0.03446618 + 2.30671800E+00 0.12253380 +H S + 7.52012000E-01 1.0000000 +H S + 2.73978000E-01 1.0000000 +H P + 2.03270400E+00 1.0000000 +H P + 7.90252000E-01 1.0000000 +H D + 2.01954800E+00 1.0000000 +C S + 5.91553927E+02 0.31582020 + 1.72117940E+02 0.87503863 + 5.47992590E+01 2.30760524 +C S + 1.89590940E+01 1.0000000 +C S + 7.05993000E+00 1.0000000 +C S + 2.79484900E+00 1.0000000 +C S + 1.15863400E+00 1.0000000 +C S + 4.94324000E-01 1.0000000 +C S + 2.12969000E-01 1.0000000 +C P + 3.27847358E-01 1.0000000 +C P + 7.86833659E-01 1.0000000 +C P + 1.97101832E+00 1.0000000 +C D + 4.01330100E+00 1.0000000 +C D + 1.24750500E+00 1.0000000 +C D + 4.08148000E-01 1.0000000 +C F + 9.00000000E-01 1.0000000 +N S + 7.91076935E+02 0.41567506 + 2.29450184E+02 1.14750694 + 7.28869600E+01 3.01935767 +N S + 2.51815960E+01 1.0000000 +N S + 9.37169700E+00 1.0000000 +N S + 3.71065500E+00 1.0000000 +N S + 1.53946300E+00 1.0000000 +N S + 6.57553000E-01 1.0000000 +N S + 2.83654000E-01 1.0000000 +N P + 4.70739194E-01 1.0000000 +N P + 1.12977407E+00 1.0000000 +N P + 2.83008403E+00 1.0000000 +N D + 5.83298650E+00 1.0000000 +N D + 1.73268650E+00 1.0000000 +N D + 5.45242500E-01 1.0000000 +N F + 1.82648000E+00 1.0000000 +O S + 9.57843253E+02 0.56249624 + 2.81967425E+02 1.49108985 + 9.01998320E+01 3.86547733 +O S + 3.11382990E+01 1.0000000 +O S + 1.14937320E+01 1.0000000 +O S + 4.48404900E+00 1.0000000 +O S + 1.82350400E+00 1.0000000 +O S + 7.60903000E-01 1.0000000 +O S + 3.20292000E-01 1.0000000 +O P + 6.14708863E-01 1.0000000 +O P + 1.47530127E+00 1.0000000 +O P + 3.69562968E+00 1.0000000 +O D + 7.65267200E+00 1.0000000 +O D + 2.21786800E+00 1.0000000 +O D + 6.82337000E-01 1.0000000 +O F + 2.19178082E+00 1.0000000 +end + + +## +## CAM-B3LYP with tight convergence +## +## (no need for "direct" since coulomb part done with charge density fitting) +## +dft + xc xcamb88 1.00 lyp 0.81 vwn_5 0.19 hfexch 1.00 + cam 0.33 cam_alpha 0.19 cam_beta 0.46 + convergence density 1d-9 + tolerances tight acccoul 10 +end +task dft energy + + +## +## No excitation, just propagate a few steps with full checking and profiling +## +rt_tddft + tmax 1.0 + dt 0.2 + + nchecks * + checklvl 3 + nrestarts 0 + prof +end +task dft rt_tddft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WE40672 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Thu Dec 15 11:22:33 2022 + + compiled = Thu_Dec_15_11:12:09_2022 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4232-g9621f8a386 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/rt_tddft_cytosine_cam_cdfit/rt_tddft_cytosine_cam_cdfit.nw + prefix = cytosine. + data base = ./cytosine.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 58982396 doubles = 450.0 Mbytes + stack = 58982401 doubles = 450.0 Mbytes + global = 117964800 doubles = 900.0 Mbytes (distinct from heap & stack) + total = 235929597 doubles = 1800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Cytosine CD fitting + CAM-B3LYP + ------------------------------- + + Scaling coordinates for geometry "system" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "system" -> "" + ----------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -0.21392000 1.48233000 -2.56453000 + 2 C 6.0000 1.70616000 2.50220000 -1.71935000 + 3 C 6.0000 2.22400000 1.26962000 -1.26854000 + 4 C 6.0000 1.47919000 0.17758000 -1.49356000 + 5 H 1.0000 -0.16957000 -0.54127000 -2.42952000 + 6 H 1.0000 2.00878000 4.39665000 -1.75063000 + 7 H 1.0000 3.23491000 3.58949000 -1.32727000 + 8 H 1.0000 3.09143000 1.21549000 -0.77806000 + 9 H 1.0000 1.72181000 -0.74069000 -1.17471000 + 10 N 7.0000 0.28958000 0.27064000 -2.13203000 + 11 N 7.0000 0.52437000 2.60665000 -2.33531000 + 12 N 7.0000 2.40270000 3.63507000 -1.53819000 + 13 O 8.0000 -1.30179000 1.51461000 -3.16181000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + N 14.003070 + O 15.994910 + + + Effective nuclear repulsion energy (a.u.) 360.7823845298 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 100.4619342583 185.5965088931 -221.2288230858 + + + XYZ format geometry + ------------------- + 13 + system + C -0.21392000 1.48233000 -2.56453000 + C 1.70616000 2.50220000 -1.71935000 + C 2.22400000 1.26962000 -1.26854000 + C 1.47919000 0.17758000 -1.49356000 + H -0.16957000 -0.54127000 -2.42952000 + H 2.00878000 4.39665000 -1.75063000 + H 3.23491000 3.58949000 -1.32727000 + H 3.09143000 1.21549000 -0.77806000 + H 1.72181000 -0.74069000 -1.17471000 + N 0.28958000 0.27064000 -2.13203000 + N 0.52437000 2.60665000 -2.33531000 + N 2.40270000 3.63507000 -1.53819000 + O -1.30179000 1.51461000 -3.16181000 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 3 C | 2 C | 2.66622 | 1.41090 + 4 C | 3 C | 2.53387 | 1.34087 + 8 H | 3 C | 1.88588 | 0.99797 + 9 H | 4 C | 1.89327 | 1.00187 + 10 N | 1 C | 2.61081 | 1.38158 + 10 N | 4 C | 2.55740 | 1.35332 + 10 N | 5 H | 1.85011 | 0.97904 + 11 N | 1 C | 2.57843 | 1.36444 + 11 N | 2 C | 2.52612 | 1.33677 + 12 N | 2 C | 2.53631 | 1.34216 + 12 N | 6 H | 1.66929 | 0.88335 + 12 N | 7 H | 1.62466 | 0.85973 + 13 O | 1 C | 2.34604 | 1.24147 + ------------------------------------------------------------------------------ + number of included internuclear distances: 13 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 10 N | 1 C | 11 N | 118.22 + 10 N | 1 C | 13 O | 119.52 + 11 N | 1 C | 13 O | 122.25 + 3 C | 2 C | 11 N | 122.68 + 3 C | 2 C | 12 N | 120.25 + 11 N | 2 C | 12 N | 117.07 + 2 C | 3 C | 4 C | 117.00 + 2 C | 3 C | 8 H | 121.56 + 4 C | 3 C | 8 H | 121.41 + 3 C | 4 C | 9 H | 123.96 + 3 C | 4 C | 10 N | 120.76 + 9 H | 4 C | 10 N | 115.22 + 1 C | 10 N | 4 C | 121.89 + 1 C | 10 N | 5 H | 117.47 + 4 C | 10 N | 5 H | 119.91 + 1 C | 11 N | 2 C | 119.43 + 2 C | 12 N | 6 H | 117.63 + 2 C | 12 N | 7 H | 119.39 + 6 H | 12 N | 7 H | 122.44 + ------------------------------------------------------------------------------ + number of included internuclear angles: 19 + ============================================================================== + + + + Basis "ao basis" -> "" (spherical) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + + 2 S 1.22000000E-01 1.000000 + + 3 P 7.27000000E-01 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 6.66500000E+03 0.000692 + 1 S 1.00000000E+03 0.005329 + 1 S 2.28000000E+02 0.027077 + 1 S 6.47100000E+01 0.101718 + 1 S 2.10600000E+01 0.274740 + 1 S 7.49500000E+00 0.448564 + 1 S 2.79700000E+00 0.285074 + 1 S 5.21500000E-01 0.015204 + + 2 S 6.66500000E+03 -0.000146 + 2 S 1.00000000E+03 -0.001154 + 2 S 2.28000000E+02 -0.005725 + 2 S 6.47100000E+01 -0.023312 + 2 S 2.10600000E+01 -0.063955 + 2 S 7.49500000E+00 -0.149981 + 2 S 2.79700000E+00 -0.127262 + 2 S 5.21500000E-01 0.544529 + + 3 S 1.59600000E-01 1.000000 + + 4 P 9.43900000E+00 0.038109 + 4 P 2.00200000E+00 0.209480 + 4 P 5.45600000E-01 0.508557 + + 5 P 1.51700000E-01 1.000000 + + 6 D 5.50000000E-01 1.000000 + + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.04600000E+03 0.000700 + 1 S 1.35700000E+03 0.005389 + 1 S 3.09300000E+02 0.027406 + 1 S 8.77300000E+01 0.103207 + 1 S 2.85600000E+01 0.278723 + 1 S 1.02100000E+01 0.448540 + 1 S 3.83800000E+00 0.278238 + 1 S 7.46600000E-01 0.015440 + + 2 S 9.04600000E+03 -0.000153 + 2 S 1.35700000E+03 -0.001208 + 2 S 3.09300000E+02 -0.005992 + 2 S 8.77300000E+01 -0.024544 + 2 S 2.85600000E+01 -0.067459 + 2 S 1.02100000E+01 -0.158078 + 2 S 3.83800000E+00 -0.121831 + 2 S 7.46600000E-01 0.549003 + + 3 S 2.24800000E-01 1.000000 + + 4 P 1.35500000E+01 0.039919 + 4 P 2.91700000E+00 0.217169 + 4 P 7.97300000E-01 0.510319 + + 5 P 2.18500000E-01 1.000000 + + 6 D 8.17000000E-01 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.17200000E+04 0.000710 + 1 S 1.75900000E+03 0.005470 + 1 S 4.00800000E+02 0.027837 + 1 S 1.13700000E+02 0.104800 + 1 S 3.70300000E+01 0.283062 + 1 S 1.32700000E+01 0.448719 + 1 S 5.02500000E+00 0.270952 + 1 S 1.01300000E+00 0.015458 + + 2 S 1.17200000E+04 -0.000160 + 2 S 1.75900000E+03 -0.001263 + 2 S 4.00800000E+02 -0.006267 + 2 S 1.13700000E+02 -0.025716 + 2 S 3.70300000E+01 -0.070924 + 2 S 1.32700000E+01 -0.165411 + 2 S 5.02500000E+00 -0.116955 + 2 S 1.01300000E+00 0.557368 + + 3 S 3.02300000E-01 1.000000 + + 4 P 1.77000000E+01 0.043018 + 4 P 3.85400000E+00 0.228913 + 4 P 1.04600000E+00 0.508728 + + 5 P 2.75300000E-01 1.000000 + + 6 D 1.18500000E+00 1.000000 + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H user specified 3 5 2s1p + C user specified 6 14 3s2p1d + N user specified 6 14 3s2p1d + O user specified 6 14 3s2p1d + + + Basis "cd basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.30813000E+00 0.034466 + 1 S 2.30671800E+00 0.122534 + + 2 S 7.52012000E-01 1.000000 + + 3 S 2.73978000E-01 1.000000 + + 4 P 2.03270400E+00 1.000000 + + 5 P 7.90252000E-01 1.000000 + + 6 D 2.01954800E+00 1.000000 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.91553927E+02 0.315820 + 1 S 1.72117940E+02 0.875039 + 1 S 5.47992590E+01 2.307605 + + 2 S 1.89590940E+01 1.000000 + + 3 S 7.05993000E+00 1.000000 + + 4 S 2.79484900E+00 1.000000 + + 5 S 1.15863400E+00 1.000000 + + 6 S 4.94324000E-01 1.000000 + + 7 S 2.12969000E-01 1.000000 + + 8 P 3.27847358E-01 1.000000 + + 9 P 7.86833659E-01 1.000000 + + 10 P 1.97101832E+00 1.000000 + + 11 D 4.01330100E+00 1.000000 + + 12 D 1.24750500E+00 1.000000 + + 13 D 4.08148000E-01 1.000000 + + 14 F 9.00000000E-01 1.000000 + + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 7.91076935E+02 0.415675 + 1 S 2.29450184E+02 1.147507 + 1 S 7.28869600E+01 3.019358 + + 2 S 2.51815960E+01 1.000000 + + 3 S 9.37169700E+00 1.000000 + + 4 S 3.71065500E+00 1.000000 + + 5 S 1.53946300E+00 1.000000 + + 6 S 6.57553000E-01 1.000000 + + 7 S 2.83654000E-01 1.000000 + + 8 P 4.70739194E-01 1.000000 + + 9 P 1.12977407E+00 1.000000 + + 10 P 2.83008403E+00 1.000000 + + 11 D 5.83298650E+00 1.000000 + + 12 D 1.73268650E+00 1.000000 + + 13 D 5.45242500E-01 1.000000 + + 14 F 1.82648000E+00 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9.57843253E+02 0.562496 + 1 S 2.81967425E+02 1.491090 + 1 S 9.01998320E+01 3.865477 + + 2 S 3.11382990E+01 1.000000 + + 3 S 1.14937320E+01 1.000000 + + 4 S 4.48404900E+00 1.000000 + + 5 S 1.82350400E+00 1.000000 + + 6 S 7.60903000E-01 1.000000 + + 7 S 3.20292000E-01 1.000000 + + 8 P 6.14708863E-01 1.000000 + + 9 P 1.47530127E+00 1.000000 + + 10 P 3.69562968E+00 1.000000 + + 11 D 7.65267200E+00 1.000000 + + 12 D 2.21786800E+00 1.000000 + + 13 D 6.82337000E-01 1.000000 + + 14 F 2.19178082E+00 1.000000 + + + + Summary of "cd basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H user specified 6 15 3s2p1d + C user specified 14 44 7s3p3d1f + N user specified 14 44 7s3p3d1f + O user specified 14 44 7s3p3d1f + + + + NWChem DFT Module + ----------------- + + + Cytosine CD fitting + CAM-B3LYP + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H user specified 3 5 2s1p + C user specified 6 14 3s2p1d + N user specified 6 14 3s2p1d + O user specified 6 14 3s2p1d + + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 13 + No. of electrons : 58 + Alpha electrons : 29 + Beta electrons : 29 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 137 + number of shells: 63 + A Charge density fitting basis will be used. + CD basis - number of functions: 427 + number of shells: 142 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-09 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + VWN V Correlation Functional 0.190 local + Lee-Yang-Parr Correlation Functional 0.810 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 11.0 434 + H 0.35 45 13.0 434 + N 0.65 49 12.0 434 + O 0.60 49 13.0 434 + Grid pruning is: on + Number of quadrature shells: 617 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -390.82471997 + + Non-variational initial energy + ------------------------------ + + Total energy = -396.370269 + 1-e energy = -1244.977115 + 2-e energy = 487.824461 + HOMO = -0.278990 + LUMO = -0.013652 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./cytosine.movecs + Time after variat. SCF: 1.1 + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 8014363. + This is reduced with Schwarz screening to: 4679066. + Incore requires a per proc buffer size of: 2077356. + Minimum dble words available (all nodes) is: 117961740 + This is reduced (for later use) to: 117629738 + proc 0 Suggested buffer size is: 2077356 + Max Suggested buffer size is: 2091447 + no. integral batches is: 1000 + + 2.077 MW buffer allocated for incore 3-center + 2e- integral storage on stack. + Time prior to 1st pass: 1.5 + + Integral file = ./cytosine.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 694 Max. records in file = 58139 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.780D+06 #integrals = 3.802D+07 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./cytosine.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 49 Max. recs in file = 310055 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 500 + Stack Space remaining (MW): 56.90 56902932 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -394.5087684619 -7.55D+02 1.49D-02 1.77D+00 11.3 + d= 0,ls=0.0,diis 2 -394.3708866217 1.38D-01 9.01D-03 3.53D+00 12.3 + d= 0,ls=0.0,diis 3 -394.7055958768 -3.35D-01 1.69D-03 8.94D-02 13.3 + d= 0,ls=0.0,diis 4 -394.7121142185 -6.52D-03 6.71D-04 2.30D-02 14.4 + d= 0,ls=0.0,diis 5 -394.7143237140 -2.21D-03 1.89D-04 1.00D-03 15.3 + d= 0,ls=0.0,diis 6 -394.7144243605 -1.01D-04 6.29D-05 1.23D-04 16.3 + d= 0,ls=0.0,diis 7 -394.7144396630 -1.53D-05 2.44D-05 9.08D-06 17.3 + d= 0,ls=0.0,diis 8 -394.7144409736 -1.31D-06 9.34D-06 1.07D-06 18.3 + d= 0,ls=0.0,diis 9 -394.7144411471 -1.73D-07 4.62D-06 1.17D-07 19.2 + d= 0,ls=0.0,diis 10 -394.7144411759 -2.88D-08 8.38D-07 1.54D-08 20.3 + d= 0,ls=0.0,diis 11 -394.7144411784 -2.43D-09 4.10D-07 1.39D-09 21.3 + d= 0,ls=0.0,diis 12 -394.7144411788 -4.06D-10 1.71D-07 3.72D-10 22.3 + d= 0,ls=0.0,diis 13 -394.7144411788 -7.47D-11 6.75D-08 2.10D-11 23.3 + d= 0,ls=0.0,diis 14 -394.7144411788 -1.17D-11 1.92D-08 2.82D-12 24.3 + d= 0,ls=0.0,diis 15 -394.7144411788 5.34D-12 5.22D-09 3.80D-13 25.3 + d= 0,ls=0.0,diis 16 -394.7144411788 -9.89D-12 2.07D-09 1.23D-13 26.3 + d= 0,ls=0.0,diis 17 -394.7144411788 2.61D-12 1.01D-09 2.14D-14 27.3 + d= 0,ls=0.0,diis 18 -394.7144411788 -4.66D-12 3.57D-10 6.74D-15 28.3 + + + Total DFT energy = -394.714441178850 + One electron energy = -1250.676384015619 + Coulomb energy = 548.234893011253 + Exchange-Corr. energy = -53.055334704288 + Nuclear repulsion energy = 360.782384529804 + + Numeric. integr. density = 57.999996217258 + + Total iterative time = 26.8s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.914330D+01 + MO Center= -1.3D+00, 1.5D+00, -3.2D+00, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 124 1.004258 13 O s + + Vector 2 Occ=2.000000D+00 E=-1.445603D+01 + MO Center= 2.9D-01, 2.7D-01, -2.1D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 1.005952 10 N s + + Vector 3 Occ=2.000000D+00 E=-1.441042D+01 + MO Center= 2.4D+00, 3.6D+00, -1.5D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 1.006995 12 N s + + Vector 4 Occ=2.000000D+00 E=-1.437286D+01 + MO Center= 5.2D-01, 2.6D+00, -2.3D+00, r^2= 2.0D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 1.006125 11 N s 98 -0.027719 11 N s + + Vector 5 Occ=2.000000D+00 E=-1.036492D+01 + MO Center= -2.1D-01, 1.5D+00, -2.6D+00, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.005975 1 C s + + Vector 6 Occ=2.000000D+00 E=-1.035511D+01 + MO Center= 1.7D+00, 2.5D+00, -1.7D+00, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.006497 2 C s + + Vector 7 Occ=2.000000D+00 E=-1.033107D+01 + MO Center= 1.5D+00, 1.8D-01, -1.5D+00, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 1.006899 4 C s + + Vector 8 Occ=2.000000D+00 E=-1.026520D+01 + MO Center= 2.2D+00, 1.3D+00, -1.3D+00, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.007538 3 C s 31 -0.026152 3 C s + + Vector 9 Occ=2.000000D+00 E=-1.118055D+00 + MO Center= 1.2D-01, 1.2D+00, -2.4D+00, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.243156 10 N s 2 0.238450 1 C s + 125 0.204636 13 O s 84 0.197978 10 N s + 126 0.178181 13 O s 98 0.132510 11 N s + 97 0.130148 11 N s 44 0.109723 4 C s + 16 0.102857 2 C s 57 0.090340 5 H s + + Vector 10 Occ=2.000000D+00 E=-1.068714D+00 + MO Center= 1.8D+00, 3.0D+00, -1.8D+00, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 111 0.327523 12 N s 16 0.203136 2 C s + 67 0.175751 7 H s 112 0.174333 12 N s + 62 0.159314 6 H s 17 0.152846 2 C s + 125 -0.129712 13 O s 126 -0.118779 13 O s + 19 0.088094 2 C py 97 0.078438 11 N s + + Vector 11 Occ=2.000000D+00 E=-1.033712D+00 + MO Center= -6.3D-02, 1.0D+00, -2.4D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 125 0.292562 13 O s 126 0.271702 13 O s + 83 -0.244278 10 N s 84 -0.203018 10 N s + 44 -0.165213 4 C s 4 -0.159563 1 C px + 2 0.098264 1 C s 57 -0.097041 5 H s + 6 -0.094701 1 C pz 127 0.094443 13 O px + + Vector 12 Occ=2.000000D+00 E=-9.616720D-01 + MO Center= 9.9D-01, 2.3D+00, -2.1D+00, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 97 0.300703 11 N s 98 0.252508 11 N s + 111 -0.181489 12 N s 18 -0.146859 2 C px + 83 -0.139893 10 N s 67 -0.134981 7 H s + 16 0.133588 2 C s 5 0.127429 1 C py + 4 0.108642 1 C px 62 -0.102830 6 H s + + Vector 13 Occ=2.000000D+00 E=-8.810993D-01 + MO Center= 1.5D+00, 1.1D+00, -1.6D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.286633 3 C s 44 0.209948 4 C s + 31 0.134270 3 C s 45 0.134219 4 C s + 72 0.133101 8 H s 83 -0.130914 10 N s + 125 0.111625 13 O s 97 -0.110761 11 N s + 19 -0.106784 2 C py 126 0.104309 13 O s + + Vector 14 Occ=2.000000D+00 E=-7.636028D-01 + MO Center= 1.4D+00, 1.4D+00, -1.7D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.227752 4 C s 16 -0.186954 2 C s + 114 0.181343 12 N py 77 0.178451 9 H s + 5 0.173864 1 C py 33 -0.173206 3 C py + 85 0.167436 10 N px 62 0.149833 6 H s + 97 0.116010 11 N s 45 0.114401 4 C s + + Vector 15 Occ=2.000000D+00 E=-7.400238D-01 + MO Center= 1.2D+00, 1.9D+00, -1.9D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.228760 10 N py 113 0.217439 12 N px + 67 0.203145 7 H s 2 0.191038 1 C s + 16 -0.183828 2 C s 99 -0.154028 11 N px + 19 -0.135344 2 C py 4 0.134365 1 C px + 17 -0.127648 2 C s 47 0.126749 4 C py + + Vector 16 Occ=2.000000D+00 E=-6.733367D-01 + MO Center= 1.8D+00, 2.8D+00, -1.7D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 113 -0.310723 12 N px 62 0.295985 6 H s + 67 -0.263190 7 H s 114 0.237530 12 N py + 86 0.173534 10 N py 5 -0.172550 1 C py + 31 0.159075 3 C s 47 0.133524 4 C py + 98 -0.122989 11 N s 21 -0.114764 2 C px + + Vector 17 Occ=2.000000D+00 E=-6.539819D-01 + MO Center= 1.1D+00, 6.0D-01, -1.8D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 57 0.266143 5 H s 85 -0.253360 10 N px + 86 -0.217892 10 N py 72 0.207021 8 H s + 46 0.201633 4 C px 32 0.165390 3 C px + 87 -0.143076 10 N pz 31 0.136563 3 C s + 98 0.130377 11 N s 47 -0.119627 4 C py + + Vector 18 Occ=2.000000D+00 E=-6.141745D-01 + MO Center= 1.5D+00, 1.9D+00, -1.8D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 114 -0.284143 12 N py 19 0.270132 2 C py + 86 0.196527 10 N py 77 0.188964 9 H s + 18 0.171973 2 C px 113 -0.167746 12 N px + 2 0.164430 1 C s 47 -0.156100 4 C py + 57 -0.148814 5 H s 3 0.137868 1 C s + + Vector 19 Occ=2.000000D+00 E=-5.883276D-01 + MO Center= 1.3D+00, 1.9D+00, -1.9D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.256140 1 C py 99 -0.237032 11 N px + 113 -0.222089 12 N px 67 -0.192784 7 H s + 18 0.190676 2 C px 46 -0.188894 4 C px + 31 0.157939 3 C s 33 0.156961 3 C py + 85 0.155764 10 N px 62 0.151838 6 H s + + Vector 20 Occ=2.000000D+00 E=-5.311232D-01 + MO Center= 8.9D-01, 1.3D+00, -2.0D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.253954 10 N pz 6 0.209290 1 C pz + 101 0.181037 11 N pz 34 0.158938 3 C pz + 48 0.154155 4 C pz 90 0.152730 10 N pz + 46 -0.142623 4 C px 20 0.140013 2 C pz + 18 -0.135783 2 C px 33 0.119899 3 C py + + Vector 21 Occ=2.000000D+00 E=-5.272181D-01 + MO Center= 1.7D+00, 1.3D+00, -1.5D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.295194 8 H s 32 0.273530 3 C px + 19 0.204507 2 C py 77 -0.170822 9 H s + 85 0.159100 10 N px 73 0.154488 8 H s + 33 -0.151227 3 C py 34 0.145524 3 C pz + 20 -0.129495 2 C pz 46 -0.114182 4 C px + + Vector 22 Occ=2.000000D+00 E=-5.125259D-01 + MO Center= 1.4D+00, 1.1D+00, -1.7D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.343759 4 C py 33 -0.260464 3 C py + 77 -0.210870 9 H s 19 0.192203 2 C py + 32 -0.190903 3 C px 114 -0.165097 12 N py + 57 0.141309 5 H s 5 0.127329 1 C py + 99 -0.127836 11 N px 86 -0.125686 10 N py + + Vector 23 Occ=2.000000D+00 E=-4.559852D-01 + MO Center= 1.6D-01, 1.9D+00, -2.5D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.276238 1 C px 127 -0.266129 13 O px + 129 -0.240338 13 O pz 115 0.236328 12 N pz + 20 0.204408 2 C pz 87 -0.195932 10 N pz + 126 0.189024 13 O s 130 -0.167615 13 O px + 118 0.164371 12 N pz 132 -0.148037 13 O pz + + Vector 24 Occ=2.000000D+00 E=-4.495941D-01 + MO Center= 2.9D-01, 2.0D+00, -2.4D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 127 0.329844 13 O px 115 0.261852 12 N pz + 6 -0.208354 1 C pz 130 0.205365 13 O px + 118 0.179026 12 N pz 18 -0.171479 2 C px + 126 -0.168174 13 O s 4 -0.166139 1 C px + 85 0.164285 10 N px 20 0.157107 2 C pz + + Vector 25 Occ=2.000000D+00 E=-4.046195D-01 + MO Center= 3.6D-01, 1.2D+00, -2.2D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.277790 13 O pz 48 -0.264172 4 C pz + 6 0.243413 1 C pz 34 -0.182820 3 C pz + 132 0.172182 13 O pz 101 0.171250 11 N pz + 51 -0.161265 4 C pz 9 0.149429 1 C pz + 127 -0.146288 13 O px 87 -0.144551 10 N pz + + Vector 26 Occ=2.000000D+00 E=-3.269906D-01 + MO Center= 5.8D-01, 2.6D+00, -2.3D+00, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 0.437543 11 N py 103 0.314452 11 N py + 98 0.207859 11 N s 36 0.194548 3 C py + 99 -0.178850 11 N px 101 -0.174793 11 N pz + 97 0.173724 11 N s 18 0.152659 2 C px + 45 0.138097 4 C s 102 -0.137667 11 N px + + Vector 27 Occ=2.000000D+00 E=-3.175720D-01 + MO Center= 1.6D+00, 2.4D+00, -1.7D+00, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 115 0.393921 12 N pz 118 0.339299 12 N pz + 87 0.233909 10 N pz 34 -0.204496 3 C pz + 101 -0.201722 11 N pz 90 0.196126 10 N pz + 37 -0.149354 3 C pz 104 -0.146548 11 N pz + 99 0.145276 11 N px 113 -0.129406 12 N px + + Vector 28 Occ=2.000000D+00 E=-2.989095D-01 + MO Center= -1.0D+00, 1.5D+00, -3.0D+00, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 128 0.601343 13 O py 131 0.407434 13 O py + 84 0.217609 10 N s 8 0.199546 1 C py + 98 -0.172548 11 N s 86 0.110407 10 N py + 103 0.108468 11 N py 100 0.103236 11 N py + 102 0.099430 11 N px 88 -0.098495 10 N px + + Vector 29 Occ=2.000000D+00 E=-2.800444D-01 + MO Center= 2.0D-01, 1.5D+00, -2.4D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 129 0.356052 13 O pz 101 -0.274038 11 N pz + 132 0.263496 13 O pz 34 0.221313 3 C pz + 104 -0.209259 11 N pz 127 -0.196669 13 O px + 37 0.194772 3 C pz 87 -0.194690 10 N pz + 90 -0.172073 10 N pz 130 -0.146073 13 O px + + Vector 30 Occ=0.000000D+00 E= 1.019799D-02 + MO Center= 1.4D+00, 1.3D+00, -1.7D+00, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.473334 4 C pz 48 0.360369 4 C pz + 20 -0.277310 2 C pz 90 -0.262533 10 N pz + 23 -0.256034 2 C pz 104 0.244155 11 N pz + 37 -0.241240 3 C pz 49 -0.227718 4 C px + 101 0.219408 11 N pz 87 -0.204824 10 N pz + + Vector 31 Occ=0.000000D+00 E= 7.588095D-02 + MO Center= 7.3D-01, 1.6D+00, -2.1D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.420178 3 C pz 6 0.373330 1 C pz + 23 -0.370617 2 C pz 9 0.350156 1 C pz + 20 -0.308800 2 C pz 132 -0.274867 13 O pz + 35 -0.271872 3 C px 129 -0.260098 13 O pz + 51 -0.253373 4 C pz 34 0.238119 3 C pz + + Vector 32 Occ=0.000000D+00 E= 9.119902D-02 + MO Center= 1.4D+00, -2.2D-01, -1.5D+00, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.210757 9 H s 45 -1.008748 4 C s + 58 0.934134 5 H s 73 0.914075 8 H s + 84 -0.473407 10 N s 35 -0.427803 3 C px + 50 0.417807 4 C py 68 0.415164 7 H s + 31 -0.407735 3 C s 112 -0.336946 12 N s + + Vector 33 Occ=0.000000D+00 E= 1.130792D-01 + MO Center= 2.8D+00, 2.5D+00, -1.3D+00, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 68 1.232373 7 H s 73 0.914563 8 H s + 112 -0.835877 12 N s 78 -0.790085 9 H s + 35 -0.533174 3 C px 63 0.519984 6 H s + 17 -0.514184 2 C s 58 -0.516528 5 H s + 50 -0.457744 4 C py 84 0.375890 10 N s + + Vector 34 Occ=0.000000D+00 E= 1.404054D-01 + MO Center= 1.7D+00, 8.3D-01, -1.5D+00, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.418672 8 H s 58 -1.050882 5 H s + 45 -0.953737 4 C s 78 0.943770 9 H s + 31 -0.773682 3 C s 63 -0.752709 6 H s + 35 -0.738086 3 C px 84 0.669268 10 N s + 89 -0.384039 10 N py 22 0.368133 2 C py + + Vector 35 Occ=0.000000D+00 E= 1.655915D-01 + MO Center= 1.8D+00, 2.2D+00, -1.5D+00, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.542316 9 H s 63 1.470402 6 H s + 73 -0.909137 8 H s 50 0.877832 4 C py + 35 0.749172 3 C px 17 0.698148 2 C s + 45 -0.698892 4 C s 58 -0.621874 5 H s + 22 -0.549596 2 C py 37 0.517432 3 C pz + + Vector 36 Occ=0.000000D+00 E= 1.940089D-01 + MO Center= 2.6D+00, 2.0D+00, -1.2D+00, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 1.750240 8 H s 68 -1.415189 7 H s + 78 -1.230389 9 H s 63 0.967678 6 H s + 35 -0.888042 3 C px 31 -0.873699 3 C s + 50 -0.630776 4 C py 116 0.484939 12 N px + 49 0.481292 4 C px 58 0.465884 5 H s + + Vector 37 Occ=0.000000D+00 E= 2.106130D-01 + MO Center= 9.7D-01, 1.7D+00, -2.0D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.546213 3 C pz 23 -0.482760 2 C pz + 51 -0.481072 4 C pz 68 0.468115 7 H s + 73 -0.434124 8 H s 9 -0.430716 1 C pz + 104 0.428341 11 N pz 63 -0.341488 6 H s + 6 -0.337604 1 C pz 31 0.338492 3 C s + + Vector 38 Occ=0.000000D+00 E= 2.701213D-01 + MO Center= 1.4D+00, 7.4D-01, -1.6D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.701439 2 C s 31 -1.633392 3 C s + 49 1.337518 4 C px 84 1.329667 10 N s + 45 -0.842412 4 C s 58 0.731990 5 H s + 88 0.717136 10 N px 3 -0.690027 1 C s + 36 -0.659642 3 C py 22 -0.649939 2 C py + + Vector 39 Occ=0.000000D+00 E= 2.929850D-01 + MO Center= 1.2D+00, 1.6D+00, -1.9D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.438586 2 C s 3 1.866582 1 C s + 36 -1.797084 3 C py 45 -1.568662 4 C s + 98 -1.567290 11 N s 50 -0.904157 4 C py + 49 -0.776692 4 C px 31 0.721331 3 C s + 84 -0.686492 10 N s 112 -0.537000 12 N s + + Vector 40 Occ=0.000000D+00 E= 3.503083D-01 + MO Center= 2.6D-01, 1.2D+00, -2.3D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.342251 3 C s 45 -1.965674 4 C s + 17 -1.664558 2 C s 35 -1.616495 3 C px + 50 -1.521888 4 C py 7 1.485724 1 C px + 22 1.244712 2 C py 126 1.135514 13 O s + 73 0.951040 8 H s 21 0.917283 2 C px + + Vector 41 Occ=0.000000D+00 E= 3.567800D-01 + MO Center= 1.4D+00, 1.6D+00, -1.8D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.115846 1 C s 31 -2.114383 3 C s + 50 1.956301 4 C py 45 1.923417 4 C s + 36 1.644789 3 C py 49 1.079228 4 C px + 22 0.966795 2 C py 78 0.921242 9 H s + 89 -0.845559 10 N py 35 0.761261 3 C px + + Vector 42 Occ=0.000000D+00 E= 3.764151D-01 + MO Center= 1.2D+00, 1.4D+00, -1.8D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 2.685517 3 C py 21 -2.385620 2 C px + 98 -2.109345 11 N s 49 1.795964 4 C px + 45 1.385763 4 C s 23 -1.338141 2 C pz + 17 -1.186918 2 C s 50 1.008954 4 C py + 84 0.754428 10 N s 51 0.744819 4 C pz + + Vector 43 Occ=0.000000D+00 E= 3.989600D-01 + MO Center= 1.0D+00, 2.0D+00, -2.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.566000 2 C s 22 2.136081 2 C py + 3 -1.693037 1 C s 112 -1.656581 12 N s + 49 -1.154687 4 C px 126 1.124900 13 O s + 117 1.036430 12 N py 7 0.885553 1 C px + 88 -0.857834 10 N px 116 0.854824 12 N px + + Vector 44 Occ=0.000000D+00 E= 4.214435D-01 + MO Center= 1.1D+00, 1.6D+00, -1.9D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 3.633306 3 C s 45 -3.087906 4 C s + 35 -2.402169 3 C px 17 -2.230295 2 C s + 50 -2.107743 4 C py 22 1.962406 2 C py + 84 1.746054 10 N s 73 1.349947 8 H s + 37 -1.260013 3 C pz 3 -1.235775 1 C s + + Vector 45 Occ=0.000000D+00 E= 4.836389D-01 + MO Center= 1.3D+00, 1.1D+00, -1.8D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.719775 4 C pz 9 0.579003 1 C pz + 48 -0.538983 4 C pz 8 -0.476497 1 C py + 23 0.376672 2 C pz 6 -0.366058 1 C pz + 34 -0.346663 3 C pz 20 -0.336663 2 C pz + 7 -0.329689 1 C px 45 -0.311321 4 C s + + Vector 46 Occ=0.000000D+00 E= 4.874640D-01 + MO Center= 1.0D+00, 1.4D+00, -1.9D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.098335 1 C py 49 -1.020662 4 C px + 45 0.950501 4 C s 98 -0.840986 11 N s + 17 -0.743965 2 C s 102 0.677057 11 N px + 22 -0.622937 2 C py 88 -0.550827 10 N px + 89 0.529841 10 N py 46 0.475784 4 C px + + Vector 47 Occ=0.000000D+00 E= 5.019070D-01 + MO Center= 1.4D+00, 2.1D+00, -1.8D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 3.023334 2 C py 31 2.310888 3 C s + 36 1.774987 3 C py 8 -1.195365 1 C py + 112 -1.045826 12 N s 21 -0.955854 2 C px + 102 -0.956862 11 N px 23 -0.918942 2 C pz + 35 -0.858277 3 C px 49 0.785853 4 C px + + Vector 48 Occ=0.000000D+00 E= 5.239182D-01 + MO Center= 1.2D+00, 1.2D+00, -1.8D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.734641 3 C py 21 -1.426441 2 C px + 22 1.264040 2 C py 49 1.140477 4 C px + 23 -0.937066 2 C pz 102 -0.777927 11 N px + 31 0.761498 3 C s 84 0.718298 10 N s + 8 -0.650257 1 C py 51 0.620750 4 C pz + + Vector 49 Occ=0.000000D+00 E= 5.630405D-01 + MO Center= 9.0D-01, 1.1D+00, -2.1D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.653236 1 C py 84 1.032678 10 N s + 98 -0.643859 11 N s 23 0.603085 2 C pz + 49 0.554495 4 C px 3 -0.451479 1 C s + 89 0.427320 10 N py 46 -0.421665 4 C px + 20 -0.374272 2 C pz 7 -0.357374 1 C px + + Vector 50 Occ=0.000000D+00 E= 5.702263D-01 + MO Center= 5.0D-01, 1.2D+00, -1.9D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 2.133748 1 C py 84 1.290763 10 N s + 9 -0.892142 1 C pz 98 -0.666746 11 N s + 21 0.552034 2 C px 35 -0.544817 3 C px + 89 0.519355 10 N py 102 0.438714 11 N px + 88 -0.433004 10 N px 3 -0.428601 1 C s + + Vector 51 Occ=0.000000D+00 E= 5.818012D-01 + MO Center= 1.7D+00, 1.4D+00, -1.7D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.846549 3 C pz 51 -0.831371 4 C pz + 8 -0.601685 1 C py 34 -0.527189 3 C pz + 3 0.462430 1 C s 48 0.456444 4 C pz + 84 -0.438120 10 N s 9 -0.358178 1 C pz + 23 0.357453 2 C pz 35 -0.339997 3 C px + + Vector 52 Occ=0.000000D+00 E= 5.927303D-01 + MO Center= 1.6D+00, 1.6D+00, -1.6D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.950685 1 C s 45 -0.948011 4 C s + 35 -0.718895 3 C px 73 0.695729 8 H s + 126 -0.565329 13 O s 19 0.499525 2 C py + 17 0.494107 2 C s 22 -0.495322 2 C py + 78 -0.491487 9 H s 2 -0.488180 1 C s + + Vector 53 Occ=0.000000D+00 E= 6.125014D-01 + MO Center= 1.2D+00, 2.2D+00, -1.9D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.992279 2 C px 98 1.523875 11 N s + 31 -1.262676 3 C s 23 1.161076 2 C pz + 22 -0.685395 2 C py 7 0.594395 1 C px + 8 -0.589069 1 C py 50 0.499967 4 C py + 126 0.482219 13 O s 18 -0.470462 2 C px + + Vector 54 Occ=0.000000D+00 E= 6.495395D-01 + MO Center= 1.9D+00, 2.6D+00, -1.9D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.302550 2 C px 22 1.109865 2 C py + 17 0.904174 2 C s 35 -0.883412 3 C px + 112 -0.767943 12 N s 45 -0.617050 4 C s + 117 0.604886 12 N py 36 -0.588605 3 C py + 9 0.514365 1 C pz 37 0.502541 3 C pz + + Vector 55 Occ=0.000000D+00 E= 6.600211D-01 + MO Center= 1.5D+00, 1.7D+00, -1.7D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 2.104261 3 C s 35 -1.701885 3 C px + 45 -1.523133 4 C s 50 -1.434921 4 C py + 3 0.801055 1 C s 73 0.773196 8 H s + 17 -0.706446 2 C s 22 0.697058 2 C py + 78 -0.637736 9 H s 36 -0.589344 3 C py + + Vector 56 Occ=0.000000D+00 E= 6.651460D-01 + MO Center= 1.5D+00, 2.2D+00, -1.6D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.441149 2 C py 45 -1.289095 4 C s + 36 -1.272406 3 C py 31 1.228689 3 C s + 37 -1.216395 3 C pz 23 1.042152 2 C pz + 112 -0.883975 12 N s 17 0.843688 2 C s + 50 -0.846427 4 C py 49 -0.766320 4 C px + + Vector 57 Occ=0.000000D+00 E= 6.857017D-01 + MO Center= 2.0D-01, 1.2D+00, -2.3D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.751129 1 C px 78 -1.206669 9 H s + 98 -1.155947 11 N s 50 -1.113540 4 C py + 9 0.899596 1 C pz 126 0.827864 13 O s + 3 0.805339 1 C s 4 -0.669623 1 C px + 49 0.542926 4 C px 51 0.533340 4 C pz + + Vector 58 Occ=0.000000D+00 E= 7.223823D-01 + MO Center= 8.0D-01, 5.2D-01, -2.0D+00, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 1.872983 3 C px 31 -1.474074 3 C s + 73 -1.437485 8 H s 58 1.265738 5 H s + 17 1.189327 2 C s 50 1.095803 4 C py + 45 1.075693 4 C s 49 1.077227 4 C px + 8 1.024516 1 C py 98 -0.977620 11 N s + + Vector 59 Occ=0.000000D+00 E= 7.710406D-01 + MO Center= 1.3D+00, 2.0D-01, -1.6D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.760068 4 C py 78 2.235237 9 H s + 35 1.410606 3 C px 31 -1.202736 3 C s + 36 0.838294 3 C py 89 -0.787986 10 N py + 73 -0.675005 8 H s 47 -0.634792 4 C py + 37 0.626735 3 C pz 51 -0.626651 4 C pz + + Vector 60 Occ=0.000000D+00 E= 7.846125D-01 + MO Center= 2.0D+00, 1.2D+00, -1.4D+00, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.401550 2 C s 35 1.921748 3 C px + 73 -1.930648 8 H s 36 -1.706953 3 C py + 37 1.334824 3 C pz 45 1.090526 4 C s + 21 1.032039 2 C px 49 -0.986120 4 C px + 3 0.964601 1 C s 112 -0.778975 12 N s + + Vector 61 Occ=0.000000D+00 E= 8.129164D-01 + MO Center= 2.1D+00, 3.2D+00, -1.6D+00, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 118 1.249068 12 N pz 115 -0.853959 12 N pz + 21 0.672521 2 C px 23 -0.577762 2 C pz + 3 0.298001 1 C s 116 -0.277718 12 N px + 9 0.244504 1 C pz 31 -0.232783 3 C s + 8 0.228511 1 C py 20 0.219363 2 C pz + + Vector 62 Occ=0.000000D+00 E= 8.289993D-01 + MO Center= 1.7D+00, 3.1D+00, -1.7D+00, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -2.345593 4 C s 22 2.180203 2 C py + 21 1.928170 2 C px 35 -1.836641 3 C px + 17 1.789310 2 C s 117 1.745268 12 N py + 112 -1.407237 12 N s 63 -1.364659 6 H s + 36 -1.306723 3 C py 73 0.867763 8 H s + + Vector 63 Occ=0.000000D+00 E= 8.561227D-01 + MO Center= 5.6D-01, 9.7D-01, -2.1D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 1.009795 10 N pz 21 -0.823685 2 C px + 88 -0.703768 10 N px 87 -0.671711 10 N pz + 104 -0.566796 11 N pz 45 0.520445 4 C s + 36 0.477181 3 C py 85 0.471225 10 N px + 49 0.426909 4 C px 98 -0.402169 11 N s + + Vector 64 Occ=0.000000D+00 E= 8.631322D-01 + MO Center= 2.3D+00, 2.7D+00, -1.6D+00, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.174574 4 C s 21 -1.898997 2 C px + 68 1.454923 7 H s 36 1.216933 3 C py + 116 -1.207810 12 N px 23 -1.128571 2 C pz + 35 1.029854 3 C px 73 -0.871400 8 H s + 17 -0.855124 2 C s 3 -0.836448 1 C s + + Vector 65 Occ=0.000000D+00 E= 8.925944D-01 + MO Center= 2.6D-01, 1.6D+00, -2.4D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.119195 1 C s 31 -2.087342 3 C s + 17 2.038189 2 C s 7 1.488643 1 C px + 21 1.181051 2 C px 36 -1.067220 3 C py + 2 -1.030913 1 C s 89 -1.005382 10 N py + 45 -0.853422 4 C s 9 0.833180 1 C pz + + Vector 66 Occ=0.000000D+00 E= 9.189823D-01 + MO Center= 9.0D-01, 1.6D+00, -2.1D+00, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -2.914368 4 C s 3 2.888014 1 C s + 88 1.750250 10 N px 17 -1.209144 2 C s + 49 1.212085 4 C px 22 -1.196644 2 C py + 90 1.050680 10 N pz 89 -1.014287 10 N py + 117 -0.943210 12 N py 116 -0.860094 12 N px + + Vector 67 Occ=0.000000D+00 E= 9.362658D-01 + MO Center= 1.6D+00, 1.7D+00, -1.7D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.685678 3 C py 21 -1.345023 2 C px + 45 1.337301 4 C s 22 1.001588 2 C py + 23 -0.908138 2 C pz 116 0.855300 12 N px + 51 0.796957 4 C pz 49 0.658512 4 C px + 31 0.646924 3 C s 68 -0.617768 7 H s + + Vector 68 Occ=0.000000D+00 E= 9.646302D-01 + MO Center= 9.4D-01, 1.8D+00, -1.9D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 2.737437 2 C px 36 -1.893803 3 C py + 23 1.664353 2 C pz 102 1.658230 11 N px + 49 -1.294465 4 C px 8 1.267767 1 C py + 50 1.068310 4 C py 98 0.998322 11 N s + 3 0.946694 1 C s 45 -0.859793 4 C s + + Vector 69 Occ=0.000000D+00 E= 9.844240D-01 + MO Center= 1.5D+00, 1.7D+00, -1.7D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -2.407195 2 C s 3 2.271401 1 C s + 36 2.243345 3 C py 45 1.750227 4 C s + 49 1.656487 4 C px 22 1.010571 2 C py + 102 0.966971 11 N px 51 0.925242 4 C pz + 89 -0.791247 10 N py 117 0.777767 12 N py + + Vector 70 Occ=0.000000D+00 E= 1.002571D+00 + MO Center= 9.7D-01, 2.0D+00, -2.0D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.920185 1 C s 17 -1.882058 2 C s + 21 1.685243 2 C px 45 1.533775 4 C s + 104 1.259418 11 N pz 36 1.223497 3 C py + 22 1.108577 2 C py 117 0.946958 12 N py + 49 0.829249 4 C px 103 0.830932 11 N py + + Vector 71 Occ=0.000000D+00 E= 1.014784D+00 + MO Center= 1.1D+00, 1.6D+00, -2.0D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.776083 1 C s 104 -0.685815 11 N pz + 36 0.559223 3 C py 49 0.519542 4 C px + 23 0.508164 2 C pz 88 0.460890 10 N px + 117 0.461573 12 N py 51 0.411063 4 C pz + 9 0.392288 1 C pz 89 -0.367394 10 N py + + Vector 72 Occ=0.000000D+00 E= 1.021125D+00 + MO Center= 6.3D-01, 2.0D+00, -2.2D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -3.531804 4 C s 17 3.327048 2 C s + 36 -2.121498 3 C py 8 -1.562208 1 C py + 22 -1.541591 2 C py 103 1.240025 11 N py + 102 -1.030476 11 N px 88 0.774632 10 N px + 44 0.742377 4 C s 3 0.734067 1 C s + + Vector 73 Occ=0.000000D+00 E= 1.077473D+00 + MO Center= 1.7D+00, 1.5D+00, -1.6D+00, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 4.910865 3 C s 45 -2.849010 4 C s + 17 -2.426195 2 C s 49 -1.230567 4 C px + 30 -1.160825 3 C s 102 1.131148 11 N px + 50 -0.870256 4 C py 73 -0.834850 8 H s + 44 0.717808 4 C s 8 0.687063 1 C py + + Vector 74 Occ=0.000000D+00 E= 1.109523D+00 + MO Center= 1.3D+00, 1.3D+00, -1.8D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 2.050466 3 C px 45 2.053006 4 C s + 37 1.367689 3 C pz 50 1.357237 4 C py + 49 -1.244572 4 C px 88 -1.230673 10 N px + 51 -1.151348 4 C pz 3 -1.095605 1 C s + 17 0.969334 2 C s 21 -0.930547 2 C px + + Vector 75 Occ=0.000000D+00 E= 1.130788D+00 + MO Center= 9.7D-01, 1.1D+00, -1.9D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 2.554075 4 C s 35 2.357800 3 C px + 17 2.172640 2 C s 31 -1.550167 3 C s + 3 -1.412130 1 C s 49 -1.338776 4 C px + 89 1.284387 10 N py 88 -1.236114 10 N px + 37 1.166716 3 C pz 22 -0.929216 2 C py + + Vector 76 Occ=0.000000D+00 E= 1.148505D+00 + MO Center= 8.5D-02, 1.2D+00, -2.4D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.348328 3 C s 45 -0.749136 4 C s + 132 -0.572060 13 O pz 22 0.514384 2 C py + 129 0.505898 13 O pz 21 -0.473980 2 C px + 130 0.471323 13 O px 7 -0.424912 1 C px + 88 0.384973 10 N px 89 0.379886 10 N py + + Vector 77 Occ=0.000000D+00 E= 1.171509D+00 + MO Center= 8.5D-01, 2.3D+00, -2.1D+00, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 132 0.696058 13 O pz 17 -0.570843 2 C s + 129 -0.424795 13 O pz 9 -0.416216 1 C pz + 36 0.396308 3 C py 130 -0.397347 13 O px + 66 0.351389 6 H pz 7 0.333330 1 C px + 3 0.324671 1 C s 31 0.325734 3 C s + + Vector 78 Occ=0.000000D+00 E= 1.192786D+00 + MO Center= 6.6D-02, 1.7D+00, -2.4D+00, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.877129 2 C py 31 1.735261 3 C s + 50 0.940876 4 C py 17 -0.832034 2 C s + 102 -0.790714 11 N px 103 -0.759090 11 N py + 131 -0.755738 13 O py 84 -0.737272 10 N s + 3 -0.661531 1 C s 21 -0.591246 2 C px + + Vector 79 Occ=0.000000D+00 E= 1.200803D+00 + MO Center= 1.0D+00, 2.5D+00, -2.1D+00, r^2= 6.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.522004 4 C s 50 1.501746 4 C py + 35 1.117750 3 C px 31 -0.953368 3 C s + 37 0.636113 3 C pz 36 0.622928 3 C py + 104 -0.610678 11 N pz 103 -0.576910 11 N py + 102 -0.547894 11 N px 22 0.544637 2 C py + + Vector 80 Occ=0.000000D+00 E= 1.231273D+00 + MO Center= 6.7D-01, 1.0D+00, -2.0D+00, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 3.136704 4 C py 35 2.692809 3 C px + 21 -2.513687 2 C px 31 -2.480080 3 C s + 17 2.404700 2 C s 8 -2.236017 1 C py + 102 -2.157865 11 N px 45 1.933469 4 C s + 36 1.651097 3 C py 3 -1.629934 1 C s + + Vector 81 Occ=0.000000D+00 E= 1.272602D+00 + MO Center= 7.5D-01, 1.7D+00, -2.0D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.118461 2 C px 22 -0.826753 2 C py + 116 -0.715201 12 N px 50 -0.674240 4 C py + 31 -0.609220 3 C s 104 0.592933 11 N pz + 7 0.557888 1 C px 88 -0.455733 10 N px + 12 0.438931 1 C d 0 35 -0.395583 3 C px + + Vector 82 Occ=0.000000D+00 E= 1.282066D+00 + MO Center= 3.0D-01, 1.6D+00, -2.3D+00, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.639593 10 N py 50 -0.557120 4 C py + 3 -0.459903 1 C s 11 -0.441926 1 C d -1 + 13 0.422200 1 C d 1 14 0.376108 1 C d 2 + 104 0.356098 11 N pz 98 0.339664 11 N s + 12 -0.337232 1 C d 0 23 -0.302708 2 C pz + + Vector 83 Occ=0.000000D+00 E= 1.338786D+00 + MO Center= 8.4D-01, 1.3D+00, -2.0D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 3.624766 3 C s 50 -2.504365 4 C py + 8 -2.253509 1 C py 3 -1.877715 1 C s + 102 -1.772028 11 N px 22 1.567974 2 C py + 89 1.559020 10 N py 45 -1.530923 4 C s + 88 1.417292 10 N px 103 -1.328155 11 N py + + Vector 84 Occ=0.000000D+00 E= 1.344403D+00 + MO Center= 1.2D+00, 2.2D+00, -2.1D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -1.133945 3 C px 7 1.127755 1 C px + 21 1.104792 2 C px 45 -1.081252 4 C s + 116 -0.972178 12 N px 3 0.798006 1 C s + 102 -0.688650 11 N px 9 0.648792 1 C pz + 50 -0.613082 4 C py 37 -0.575677 3 C pz + + Vector 85 Occ=0.000000D+00 E= 1.379657D+00 + MO Center= 1.2D+00, 1.9D+00, -1.9D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 6.477582 3 C s 22 3.972070 2 C py + 45 -3.363652 4 C s 17 -2.930268 2 C s + 35 -2.366115 3 C px 21 -1.993650 2 C px + 50 -1.876741 4 C py 8 -1.828959 1 C py + 116 1.509067 12 N px 23 -1.476460 2 C pz + + Vector 86 Occ=0.000000D+00 E= 1.454331D+00 + MO Center= 1.2D+00, 1.7D+00, -1.9D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 5.859994 3 C s 17 -3.889160 2 C s + 22 2.709116 2 C py 35 -2.220081 3 C px + 21 -2.154092 2 C px 37 -1.566376 3 C pz + 98 -1.563099 11 N s 36 1.501498 3 C py + 112 1.421692 12 N s 23 -1.414504 2 C pz + + Vector 87 Occ=0.000000D+00 E= 1.483186D+00 + MO Center= 9.6D-01, 1.2D+00, -1.9D+00, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 5.599078 3 C s 22 3.858782 2 C py + 84 3.535147 10 N s 45 -3.446409 4 C s + 112 -2.911526 12 N s 35 -2.821781 3 C px + 17 -2.707116 2 C s 98 1.704433 11 N s + 21 1.583330 2 C px 50 -1.541203 4 C py + + Vector 88 Occ=0.000000D+00 E= 1.526986D+00 + MO Center= 1.7D+00, 2.2D+00, -1.7D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 5.276842 12 N s 17 -4.300255 2 C s + 84 3.046488 10 N s 22 -2.653869 2 C py + 98 1.908696 11 N s 3 -1.554367 1 C s + 21 -1.473372 2 C px 117 -1.392098 12 N py + 45 -1.333545 4 C s 49 1.102041 4 C px + + Vector 89 Occ=0.000000D+00 E= 1.565492D+00 + MO Center= 1.8D+00, 1.2D+00, -1.5D+00, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 1.673052 12 N s 21 -1.297431 2 C px + 17 -1.070134 2 C s 35 1.003226 3 C px + 3 -0.974472 1 C s 8 -0.961871 1 C py + 45 0.812976 4 C s 36 0.803719 3 C py + 98 0.750547 11 N s 22 -0.744941 2 C py + + Vector 90 Occ=0.000000D+00 E= 1.584345D+00 + MO Center= 1.7D+00, 1.0D+00, -1.5D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.515507 2 C s 112 -2.496553 12 N s + 31 -2.010114 3 C s 21 1.654625 2 C px + 36 -1.447350 3 C py 8 1.348831 1 C py + 23 1.178587 2 C pz 3 1.088133 1 C s + 50 0.981233 4 C py 98 -0.874592 11 N s + + Vector 91 Occ=0.000000D+00 E= 1.640167D+00 + MO Center= 6.9D-01, 1.0D+00, -2.1D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.069713 11 N s 31 -1.491515 3 C s + 84 -1.436485 10 N s 45 1.269367 4 C s + 50 1.219525 4 C py 21 1.213196 2 C px + 8 -0.926665 1 C py 90 -0.928515 10 N pz + 89 -0.871360 10 N py 112 -0.596594 12 N s + + Vector 92 Occ=0.000000D+00 E= 1.665003D+00 + MO Center= 1.7D+00, 1.8D+00, -1.6D+00, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 2.046670 11 N s 36 1.600858 3 C py + 49 1.435849 4 C px 8 -1.256776 1 C py + 89 -1.063542 10 N py 17 -0.998720 2 C s + 117 0.922444 12 N py 22 0.886553 2 C py + 50 0.833408 4 C py 21 0.824105 2 C px + + Vector 93 Occ=0.000000D+00 E= 1.695899D+00 + MO Center= 1.3D+00, 1.3D+00, -1.8D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 4.382713 10 N s 31 2.828237 3 C s + 21 -2.277574 2 C px 36 2.238628 3 C py + 98 -2.058763 11 N s 45 -1.951806 4 C s + 50 -1.929487 4 C py 49 1.614222 4 C px + 51 1.449256 4 C pz 3 -1.430878 1 C s + + Vector 94 Occ=0.000000D+00 E= 1.743089D+00 + MO Center= 2.1D+00, 2.2D+00, -1.5D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.875495 11 N s 17 -0.953180 2 C s + 8 -0.573372 1 C py 97 -0.557345 11 N s + 116 0.532333 12 N px 118 0.513764 12 N pz + 89 -0.506626 10 N py 7 -0.499756 1 C px + 50 0.490698 4 C py 21 0.479881 2 C px + + Vector 95 Occ=0.000000D+00 E= 1.758850D+00 + MO Center= 2.0D+00, 1.9D+00, -1.5D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.639102 11 N s 17 -1.092970 2 C s + 116 0.746718 12 N px 8 -0.647645 1 C py + 84 -0.650654 10 N s 76 -0.509754 8 H pz + 50 0.505955 4 C py 64 -0.507956 6 H px + 89 -0.486061 10 N py 81 -0.446103 9 H pz + + Vector 96 Occ=0.000000D+00 E= 1.768722D+00 + MO Center= 1.1D+00, 1.6D+00, -1.9D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.318276 1 C s 45 -1.245375 4 C s + 36 -1.238907 3 C py 126 -1.137872 13 O s + 17 0.953532 2 C s 98 -0.762952 11 N s + 49 -0.758450 4 C px 112 -0.691037 12 N s + 8 0.661000 1 C py 21 0.479902 2 C px + + Vector 97 Occ=0.000000D+00 E= 1.808276D+00 + MO Center= 1.9D+00, 2.1D+00, -1.6D+00, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.201933 3 C s 23 -0.709744 2 C pz + 17 -0.636741 2 C s 118 0.594214 12 N pz + 116 -0.560607 12 N px 71 -0.523171 7 H pz + 81 -0.516969 9 H pz 35 -0.488255 3 C px + 84 0.478606 10 N s 66 -0.463072 6 H pz + + Vector 98 Occ=0.000000D+00 E= 1.826349D+00 + MO Center= 8.1D-01, 1.1D+00, -2.0D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.143597 1 C s 31 -1.511288 3 C s + 17 1.284677 2 C s 126 -1.195234 13 O s + 89 -0.911806 10 N py 22 -0.760459 2 C py + 117 0.692287 12 N py 84 -0.658184 10 N s + 102 0.627529 11 N px 103 0.558990 11 N py + + Vector 99 Occ=0.000000D+00 E= 1.840144D+00 + MO Center= 1.2D+00, 1.6D+00, -1.8D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.039742 1 C s 98 -2.418718 11 N s + 36 2.037772 3 C py 45 1.997231 4 C s + 31 -1.715550 3 C s 35 1.389573 3 C px + 49 1.250343 4 C px 126 -1.100498 13 O s + 21 -1.062295 2 C px 50 0.852051 4 C py + + Vector 100 Occ=0.000000D+00 E= 1.855975D+00 + MO Center= 1.2D+00, 1.3D+00, -1.8D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.093033 2 C s 31 -2.131466 3 C s + 36 -2.070137 3 C py 84 -1.941559 10 N s + 21 1.861431 2 C px 98 1.505500 11 N s + 49 -1.236901 4 C px 112 -1.069402 12 N s + 88 -0.978626 10 N px 117 0.953591 12 N py + + Vector 101 Occ=0.000000D+00 E= 1.870587D+00 + MO Center= 1.2D+00, 1.3D+00, -1.8D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.906418 2 C py 17 1.862157 2 C s + 35 1.590620 3 C px 84 -1.371259 10 N s + 126 1.221491 13 O s 112 1.163103 12 N s + 31 -1.002740 3 C s 37 1.003733 3 C pz + 36 -0.828759 3 C py 49 -0.818773 4 C px + + Vector 102 Occ=0.000000D+00 E= 1.890252D+00 + MO Center= 1.4D+00, 1.4D+00, -1.8D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.087691 2 C s 98 1.968551 11 N s + 36 -1.796129 3 C py 21 1.559812 2 C px + 112 -1.175981 12 N s 31 -0.919349 3 C s + 23 0.897714 2 C pz 49 -0.798354 4 C px + 97 -0.748888 11 N s 45 -0.714480 4 C s + + Vector 103 Occ=0.000000D+00 E= 1.917643D+00 + MO Center= 4.5D-01, 1.6D+00, -2.3D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.688251 4 C s 31 -2.787160 3 C s + 50 2.631010 4 C py 98 -2.306397 11 N s + 17 2.192948 2 C s 35 2.139003 3 C px + 21 -2.066115 2 C px 36 1.754613 3 C py + 102 -1.512498 11 N px 84 -1.321456 10 N s + + Vector 104 Occ=0.000000D+00 E= 1.963221D+00 + MO Center= 2.1D+00, 2.5D+00, -1.5D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.367799 2 C s 116 1.817150 12 N px + 112 -1.712986 12 N s 22 1.463458 2 C py + 45 -0.965571 4 C s 36 -0.797907 3 C py + 117 0.781166 12 N py 98 -0.758682 11 N s + 88 0.683142 10 N px 118 0.646456 12 N pz + + Vector 105 Occ=0.000000D+00 E= 1.985649D+00 + MO Center= 1.2D+00, 1.8D+00, -1.9D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.471527 4 C s 8 1.939660 1 C py + 88 -1.914646 10 N px 17 -1.598039 2 C s + 102 1.460621 11 N px 31 -1.408848 3 C s + 117 1.266645 12 N py 50 1.146399 4 C py + 21 1.139759 2 C px 90 -1.144463 10 N pz + + Vector 106 Occ=0.000000D+00 E= 2.048769D+00 + MO Center= 1.0D+00, 1.3D+00, -1.9D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 1.987114 11 N s 21 1.794978 2 C px + 31 -1.367383 3 C s 17 -1.269871 2 C s + 88 1.231768 10 N px 22 1.141877 2 C py + 112 -1.129244 12 N s 97 -0.853822 11 N s + 49 0.829569 4 C px 90 0.770921 10 N pz + + Vector 107 Occ=0.000000D+00 E= 2.061829D+00 + MO Center= 1.7D+00, 1.2D+00, -1.5D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 -1.093850 12 N s 21 1.031033 2 C px + 22 0.927944 2 C py 84 0.805917 10 N s + 17 -0.655137 2 C s 40 0.654495 3 C d 0 + 117 0.640526 12 N py 98 0.619719 11 N s + 126 0.549458 13 O s 76 -0.538538 8 H pz + + Vector 108 Occ=0.000000D+00 E= 2.101459D+00 + MO Center= 1.2D+00, 1.4D+00, -1.8D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -5.391196 4 C s 31 5.280807 3 C s + 17 -2.774347 2 C s 3 2.477189 1 C s + 35 -2.478925 3 C px 50 -1.889150 4 C py + 88 1.740805 10 N px 126 -1.508167 13 O s + 37 -1.231016 3 C pz 22 1.131059 2 C py + + Vector 109 Occ=0.000000D+00 E= 2.153013D+00 + MO Center= 8.3D-01, 2.3D+00, -2.2D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 1.089722 13 O s 89 -0.720436 10 N py + 9 0.698195 1 C pz 49 0.631006 4 C px + 7 0.603527 1 C px 106 0.564410 11 N d -1 + 104 -0.489731 11 N pz 125 -0.443872 13 O s + 120 0.432318 12 N d -1 105 -0.406674 11 N d -2 + + Vector 110 Occ=0.000000D+00 E= 2.158681D+00 + MO Center= 4.2D-01, 1.0D+00, -2.2D+00, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 2.174137 13 O s 89 -1.940855 10 N py + 7 1.757487 1 C px 3 1.454047 1 C s + 49 1.444081 4 C px 45 -1.412995 4 C s + 31 -1.264716 3 C s 88 1.134126 10 N px + 9 0.939750 1 C pz 90 0.925277 10 N pz + + Vector 111 Occ=0.000000D+00 E= 2.253648D+00 + MO Center= 7.3D-01, 1.5D+00, -2.1D+00, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.657868 10 N px 45 -0.550125 4 C s + 112 0.470305 12 N s 93 -0.458804 10 N d 0 + 89 -0.443640 10 N py 92 0.394263 10 N d -1 + 108 0.394445 11 N d 1 8 -0.386111 1 C py + 107 -0.376432 11 N d 0 3 0.359980 1 C s + + Vector 112 Occ=0.000000D+00 E= 2.256184D+00 + MO Center= 5.5D-01, 2.5D-01, -2.0D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 1.715917 13 O s 84 1.564442 10 N s + 3 -1.381480 1 C s 8 1.384360 1 C py + 31 1.365666 3 C s 89 1.149780 10 N py + 98 -1.010169 11 N s 7 0.998590 1 C px + 83 -0.807541 10 N s 50 -0.742177 4 C py + + Vector 113 Occ=0.000000D+00 E= 2.341210D+00 + MO Center= 1.2D+00, 1.7D+00, -1.9D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 5.647134 3 C s 22 3.259442 2 C py + 17 -3.124728 2 C s 45 -2.232864 4 C s + 35 -2.115564 3 C px 126 1.279074 13 O s + 50 -1.266254 4 C py 112 -1.252370 12 N s + 37 -1.227067 3 C pz 7 1.028363 1 C px + + Vector 114 Occ=0.000000D+00 E= 2.392900D+00 + MO Center= 1.3D+00, 1.5D+00, -1.8D+00, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 5.037861 3 C s 17 -3.187330 2 C s + 22 2.683008 2 C py 45 -2.124557 4 C s + 35 -1.957330 3 C px 37 -1.207996 3 C pz + 50 -1.039587 4 C py 36 0.952674 3 C py + 21 -0.765940 2 C px 23 -0.748599 2 C pz + + Vector 115 Occ=0.000000D+00 E= 2.404868D+00 + MO Center= 1.3D+00, 2.3D+00, -1.9D+00, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 1.290227 13 O s 84 -1.123254 10 N s + 17 -0.852725 2 C s 98 0.810073 11 N s + 125 -0.759312 13 O s 89 -0.752607 10 N py + 112 0.745425 12 N s 8 -0.729382 1 C py + 7 0.685382 1 C px 102 -0.613009 11 N px + + Vector 116 Occ=0.000000D+00 E= 2.429306D+00 + MO Center= 1.3D+00, 2.3D+00, -1.9D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 1.718162 12 N s 22 -1.548076 2 C py + 31 -1.286817 3 C s 45 0.795045 4 C s + 35 0.780160 3 C px 117 -0.753466 12 N py + 21 -0.602997 2 C px 3 -0.572389 1 C s + 111 -0.570578 12 N s 121 -0.547539 12 N d 0 + + Vector 117 Occ=0.000000D+00 E= 2.507878D+00 + MO Center= 1.5D+00, 2.2D+00, -1.8D+00, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 2.525249 2 C s 112 -2.018569 12 N s + 84 -1.362728 10 N s 21 1.355937 2 C px + 117 1.009138 12 N py 36 -0.866370 3 C py + 7 0.797792 1 C px 111 0.736607 12 N s + 126 0.716255 13 O s 31 -0.635917 3 C s + + Vector 118 Occ=0.000000D+00 E= 2.540101D+00 + MO Center= 1.5D+00, 2.7D+00, -1.9D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 3.547527 2 C s 112 -2.307362 12 N s + 98 -1.665202 11 N s 117 1.463450 12 N py + 31 -1.266165 3 C s 21 1.227768 2 C px + 3 1.150468 1 C s 36 -0.994783 3 C py + 7 0.926699 1 C px 84 -0.812164 10 N s + + Vector 119 Occ=0.000000D+00 E= 2.575790D+00 + MO Center= 1.5D+00, 2.1D+00, -1.8D+00, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 4.077260 3 C s 22 2.632957 2 C py + 98 2.559779 11 N s 112 -2.388829 12 N s + 45 -2.346033 4 C s 35 -1.351034 3 C px + 17 -1.341550 2 C s 103 -1.250298 11 N py + 84 1.171670 10 N s 116 0.971912 12 N px + + Vector 120 Occ=0.000000D+00 E= 2.596346D+00 + MO Center= 1.4D+00, 1.8D+00, -1.8D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 3.624431 3 C s 17 -2.853837 2 C s + 112 2.690710 12 N s 45 -2.108038 4 C s + 98 -1.440204 11 N s 117 -1.416656 12 N py + 21 -1.339697 2 C px 50 -1.205430 4 C py + 111 -1.082960 12 N s 84 -1.025723 10 N s + + Vector 121 Occ=0.000000D+00 E= 2.618103D+00 + MO Center= 1.3D+00, 2.7D+00, -2.0D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.883921 3 C s 17 -0.580345 2 C s + 122 0.528591 12 N d 1 98 0.486410 11 N s + 26 0.460981 2 C d 0 121 -0.444635 12 N d 0 + 120 0.423444 12 N d -1 45 -0.408683 4 C s + 66 -0.402465 6 H pz 108 -0.387095 11 N d 1 + + Vector 122 Occ=0.000000D+00 E= 2.643949D+00 + MO Center= 6.7D-01, 1.5D+00, -2.1D+00, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 3.289022 11 N s 84 -2.562850 10 N s + 21 2.166608 2 C px 31 -1.871967 3 C s + 45 1.756288 4 C s 112 -1.421880 12 N s + 102 1.096836 11 N px 23 1.075576 2 C pz + 49 -1.075298 4 C px 97 -1.008522 11 N s + + Vector 123 Occ=0.000000D+00 E= 2.695988D+00 + MO Center= 1.7D+00, 1.1D+00, -1.5D+00, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 3.219920 4 C s 84 -2.016903 10 N s + 36 1.228849 3 C py 31 -1.201765 3 C s + 8 -1.072327 1 C py 77 -0.996001 9 H s + 89 -0.964481 10 N py 47 -0.907535 4 C py + 80 -0.861675 9 H py 35 0.832137 3 C px + + Vector 124 Occ=0.000000D+00 E= 2.723213D+00 + MO Center= 4.7D-01, 1.1D+00, -2.2D+00, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.628862 2 C px 102 1.175114 11 N px + 98 1.133341 11 N s 88 -1.100226 10 N px + 57 -1.040433 5 H s 8 0.998451 1 C py + 23 0.860685 2 C pz 36 -0.822815 3 C py + 7 0.795339 1 C px 112 -0.775930 12 N s + + Vector 125 Occ=0.000000D+00 E= 2.758732D+00 + MO Center= 1.7D+00, 2.5D+00, -1.8D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 1.428832 4 C s 84 -1.253940 10 N s + 112 -1.164955 12 N s 17 0.974189 2 C s + 31 -0.858332 3 C s 98 -0.806014 11 N s + 3 0.756705 1 C s 119 -0.719797 12 N d -2 + 67 0.715676 7 H s 35 0.710595 3 C px + + Vector 126 Occ=0.000000D+00 E= 2.821135D+00 + MO Center= 1.3D+00, 2.6D+00, -1.9D+00, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 1.524293 12 N s 45 -1.346837 4 C s + 3 -1.337821 1 C s 84 1.217631 10 N s + 98 1.070388 11 N s 62 -1.019833 6 H s + 31 0.753745 3 C s 116 -0.757118 12 N px + 102 -0.727160 11 N px 103 -0.642695 11 N py + + Vector 127 Occ=0.000000D+00 E= 2.849696D+00 + MO Center= -2.5D-02, 1.9D+00, -2.6D+00, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 102 1.327449 11 N px 84 1.259707 10 N s + 8 1.027140 1 C py 31 -1.025758 3 C s + 21 0.805550 2 C px 57 -0.646773 5 H s + 104 0.629666 11 N pz 67 -0.582910 7 H s + 62 0.559192 6 H s 116 0.551944 12 N px + + Vector 128 Occ=0.000000D+00 E= 2.876389D+00 + MO Center= -7.8D-01, 1.6D+00, -2.9D+00, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 134 0.785641 13 O d -1 84 -0.585422 10 N s + 45 0.479846 4 C s 11 -0.441854 1 C d -1 + 133 -0.381130 13 O d -2 102 -0.342971 11 N px + 93 0.316208 10 N d 0 108 0.302496 11 N d 1 + 8 -0.247501 1 C py 57 0.229164 5 H s + + Vector 129 Occ=0.000000D+00 E= 2.927435D+00 + MO Center= 1.2D+00, 7.4D-01, -1.7D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 1.827166 10 N s 36 1.065798 3 C py + 21 -0.874070 2 C px 56 0.841330 4 C d 2 + 38 0.786796 3 C d -2 98 -0.740190 11 N s + 52 -0.733454 4 C d -2 95 -0.734798 10 N d 2 + 49 0.724091 4 C px 3 -0.716271 1 C s + + Vector 130 Occ=0.000000D+00 E= 3.054187D+00 + MO Center= 8.7D-01, 1.3D+00, -2.0D+00, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 1.570164 10 N s 77 1.026989 9 H s + 98 0.997029 11 N s 57 -0.868160 5 H s + 17 -0.863241 2 C s 3 -0.801004 1 C s + 44 -0.748035 4 C s 45 -0.743937 4 C s + 80 0.657702 9 H py 24 0.606869 2 C d -2 + + Vector 131 Occ=0.000000D+00 E= 3.118627D+00 + MO Center= 1.1D+00, 9.4D-01, -1.8D+00, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.780339 3 C s 72 -1.435591 8 H s + 17 -1.215061 2 C s 45 -1.219001 4 C s + 57 0.993267 5 H s 42 0.959690 3 C d 2 + 41 -0.801325 3 C d 1 74 0.791406 8 H px + 56 0.776625 4 C d 2 77 0.740143 9 H s + + Vector 132 Occ=0.000000D+00 E= 3.194564D+00 + MO Center= -1.0D+00, 1.5D+00, -3.0D+00, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 135 0.759679 13 O d 0 136 -0.565010 13 O d 1 + 12 0.452966 1 C d 0 137 -0.432953 13 O d 2 + 13 -0.374712 1 C d 1 132 0.318665 13 O pz + 57 0.278760 5 H s 14 -0.259696 1 C d 2 + 92 -0.241669 10 N d -1 84 -0.238509 10 N s + + Vector 133 Occ=0.000000D+00 E= 3.402797D+00 + MO Center= 2.3D+00, 3.6D+00, -1.6D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 112 3.496453 12 N s 17 -2.401373 2 C s + 62 -2.243263 6 H s 67 -1.582197 7 H s + 36 1.357402 3 C py 65 1.317134 6 H py + 111 1.103517 12 N s 119 -1.082851 12 N d -2 + 21 -1.021479 2 C px 69 0.983522 7 H px + + Vector 134 Occ=0.000000D+00 E= 3.535632D+00 + MO Center= -9.0D-01, 1.6D+00, -3.0D+00, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 126 1.899108 13 O s 3 -1.207588 1 C s + 130 0.894454 13 O px 136 -0.820859 13 O d 1 + 2 -0.813061 1 C s 67 -0.699410 7 H s + 137 0.700786 13 O d 2 4 0.627639 1 C px + 125 -0.578236 13 O s 112 0.568645 12 N s + + Vector 135 Occ=0.000000D+00 E= 3.543862D+00 + MO Center= 1.6D-01, 2.2D+00, -2.5D+00, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.501044 7 H s 31 -1.236721 3 C s + 17 1.090110 2 C s 112 -0.923119 12 N s + 123 -0.796377 12 N d 2 69 -0.766888 7 H px + 133 -0.737807 13 O d -2 8 0.719117 1 C py + 116 -0.700137 12 N px 10 -0.674016 1 C d -2 + + Vector 136 Occ=0.000000D+00 E= 3.594006D+00 + MO Center= 9.0D-01, 2.4D+00, -2.1D+00, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 1.653847 7 H s 31 -1.370212 3 C s + 123 -1.067522 12 N d 2 116 -0.898460 12 N px + 21 0.890541 2 C px 62 -0.871688 6 H s + 69 -0.814005 7 H px 28 -0.737681 2 C d 2 + 22 -0.732762 2 C py 112 -0.652156 12 N s + + Vector 137 Occ=0.000000D+00 E= 3.743970D+00 + MO Center= 1.2D+00, 1.2D+00, -1.8D+00, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 1.988511 3 C s 72 -1.448399 8 H s + 45 -1.345752 4 C s 77 1.330623 9 H s + 42 1.320944 3 C d 2 56 1.082465 4 C d 2 + 84 0.986009 10 N s 41 -0.932054 3 C d 1 + 57 -0.897256 5 H s 91 0.895735 10 N d -2 + + + center of mass + -------------- + x = 1.64275509 y = 3.20926620 z = -3.85862890 + + moments of inertia (a.u.) + ------------------ + 703.584852544337 -195.428163345923 -301.728037005946 + -195.428163345923 788.387966102855 -20.658375111604 + -301.728037005946 -20.658375111604 1182.264404209355 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -29.000000 -29.000000 58.000000 + + 1 1 0 0 2.256531 -49.102701 -49.102701 100.461934 + 1 0 1 0 -0.774702 -93.185605 -93.185605 185.596509 + 1 0 0 1 1.145943 111.187383 111.187383 -221.228823 + + 2 2 0 0 -28.383911 -271.443343 -271.443343 514.502774 + 2 1 1 0 10.323552 -210.403036 -210.403036 431.129623 + 2 1 0 1 -8.449715 106.754404 106.754404 -221.958523 + 2 0 2 0 -29.409896 -468.351919 -468.351919 907.293943 + 2 0 1 1 7.594222 352.332999 352.332999 -697.071775 + 2 0 0 2 -44.523904 -485.580253 -485.580253 926.636602 + + + Parallel integral file used 871 records with 0 large values + + + Task times cpu: 28.3s wall: 28.3s + + + NWChem Input Module + ------------------- + + + + NWChem Real-Time TDDFT Module + ----------------------------- + + + Cytosine CD fitting + CAM-B3LYP + + + int_init: cando_txs set to always be F + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H user specified 3 5 2s1p + C user specified 6 14 3s2p1d + N user specified 6 14 3s2p1d + O user specified 6 14 3s2p1d + + + + The DFT is already converged + + Total DFT energy = -394.714441178850 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 13 + No. of electrons : 58 + Alpha electrons : 29 + Beta electrons : 29 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 137 + number of shells: 63 + A Charge density fitting basis will be used. + CD basis - number of functions: 427 + number of shells: 142 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-09 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + CAM-Becke88 Exchange Functional 1.000 + VWN V Correlation Functional 0.190 local + Lee-Yang-Parr Correlation Functional 0.810 + + Range-Separation Parameters + --------------------------- + Alpha : 0.19 + Beta : 0.46 + Gamma : 0.33 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 11.0 434 + H 0.35 45 13.0 434 + N 0.65 49 12.0 434 + O 0.60 49 13.0 434 + Grid pruning is: on + Number of quadrature shells: 617 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + ************************* + * Closed-shell RT-TDDFT * + ************************* + + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 8014363. + This is reduced with Schwarz screening to: 4679066. + Incore requires a per proc buffer size of: 2077356. + + + Geometry Atoms Basis func. Nuc. charge Nuc. dip. + mom. + ------------------------------------------------------------------------------- + ---------- + *system 13 (100% ) 137 (100% ) 58.00 100.46 185.60 -221.23 + [prof] Fock core initialization took 1 ms. + +=============== Geometry Initialization =============== + Active geometry: "system" + No linear dependencies + Number of atomic orbitals = 137 + Number of molecular orbitals = 137 +======================================================= + + + + System parameters + ----------------- + No. atoms : 13 + Wavefunction type : restricted + No. alpha electrons : 29 + No. beta electrons : 29 + Total no. electrons : 58 + System charge : 0 + + + 2e integrals + ------------ + tol2e for real part of Fock matrix: 1.0000E-10 + tol2e for imag part of Fock matrix: 1.0000E-12 + + + Propagation parameters + ---------------------- + End time (tmax) : 1.0000E+00 au = 2.4189E-02 fs + Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs + No. time steps (nt) : 5 + Progagation method : 2nd order Magnus w/ self-consistent interpolation + Exponentiation method : Adaptive contractive power series + + + Tolerances + ---------- + Zero / comparison / check tolerance : 1.0000E-08 + Series convergence tolerance : 1.0000E-10 + Interpolation convergence tolerance : 1.0000E-07 + Reqd no. zero terms in series : 3 + Reqd no. zero terms in interpolation : 1 + + + Output and checking parameters + ------------------------------ + Quantites to print : messages, dipole, field, energy, + No. print points : 5 (once every 1 time steps) + No. checks : 5 (once every 1 time steps) + No. restart points : None + Checking level : 3 (full--not implemented yet) + Profiling : Yes + + + Dipole and quadrupole matrices + ------------------------------ + Center of mass = ( 1.6428E+00, 3.2093E+00, -3.8586E+00) + norm[D_x] = 6.1131E+00 + norm[D_y] = 8.3085E+00 + norm[D_z] = 5.9750E+00 + norm[Q_xx] = 3.9419E+01 + norm[Q_xy] = 4.1466E+01 + norm[Q_xz] = 1.5333E+01 + norm[Q_yy] = 7.1080E+01 + norm[Q_yz] = 2.7486E+01 + norm[Q_zz] = 3.8424E+01 + + + Applied fields + -------------- + (none specified) + + + Excitation rules + ---------------- + (none specified--system will not be excited) + + + Closed shell propagation + ------------------------ + +****************************** WARNING ****************************** + Starting movecs not specified--trying SCF output: + ./cytosine.movecs +********************************************************************* + + File name : ./cytosine.movecs + Job title : Cytosine CD fitting + CAM-B3LYP + Basis set name : ao basis + SCF type : dft + Atomic orbitals : 137 + Molecular orbitals : 137 + + Vector Occupation Eigenvalue [au] + -------------------------------------------- + 1 2.00 -1.91432980E+01 + 2 2.00 -1.44560333E+01 + 3 2.00 -1.44104250E+01 + 4 2.00 -1.43728590E+01 + 5 2.00 -1.03649178E+01 + 6 2.00 -1.03551113E+01 + 7 2.00 -1.03310728E+01 + 8 2.00 -1.02652043E+01 + 9 2.00 -1.11805486E+00 + 10 2.00 -1.06871393E+00 + 11 2.00 -1.03371209E+00 + 12 2.00 -9.61671955E-01 + 13 2.00 -8.81099301E-01 + 14 2.00 -7.63602750E-01 + 15 2.00 -7.40023822E-01 + 16 2.00 -6.73336659E-01 + 17 2.00 -6.53981890E-01 + 18 2.00 -6.14174549E-01 + 19 2.00 -5.88327573E-01 + 20 2.00 -5.31123198E-01 + 21 2.00 -5.27218051E-01 + 22 2.00 -5.12525925E-01 + 23 2.00 -4.55985167E-01 + 24 2.00 -4.49594143E-01 + 25 2.00 -4.04619504E-01 + 26 2.00 -3.26990562E-01 + 27 2.00 -3.17572035E-01 + 28 2.00 -2.98909482E-01 + 29 2.00 -2.80044352E-01 + 30 0.00 1.01979914E-02 + 31 0.00 7.58809532E-02 + 32 0.00 9.11990178E-02 + 33 0.00 1.13079219E-01 + 34 0.00 1.40405386E-01 + 35 0.00 1.65591510E-01 + 36 0.00 1.94008947E-01 + 37 0.00 2.10613015E-01 + 38 0.00 2.70121330E-01 + 39 0.00 2.92985020E-01 + 40 0.00 3.50308285E-01 + 41 0.00 3.56779976E-01 + 42 0.00 3.76415140E-01 + 43 0.00 3.98959964E-01 + 44 0.00 4.21443521E-01 + 45 0.00 4.83638890E-01 + 46 0.00 4.87464022E-01 + 47 0.00 5.01907003E-01 + 48 0.00 5.23918173E-01 + 49 0.00 5.63040484E-01 + 50 0.00 5.70226261E-01 + 51 0.00 5.81801175E-01 + 52 0.00 5.92730256E-01 + 53 0.00 6.12501351E-01 + 54 0.00 6.49539542E-01 + 55 0.00 6.60021144E-01 + 56 0.00 6.65146040E-01 + 57 0.00 6.85701697E-01 + 58 0.00 7.22382305E-01 + 59 0.00 7.71040620E-01 + 60 0.00 7.84612467E-01 + 61 0.00 8.12916380E-01 + 62 0.00 8.28999350E-01 + 63 0.00 8.56122689E-01 + 64 0.00 8.63132213E-01 + 65 0.00 8.92594354E-01 + 66 0.00 9.18982331E-01 + 67 0.00 9.36265841E-01 + 68 0.00 9.64630170E-01 + 69 0.00 9.84424034E-01 + 70 0.00 1.00257080E+00 + 71 0.00 1.01478351E+00 + 72 0.00 1.02112544E+00 + 73 0.00 1.07747278E+00 + 74 0.00 1.10952291E+00 + 75 0.00 1.13078760E+00 + 76 0.00 1.14850500E+00 + 77 0.00 1.17150860E+00 + 78 0.00 1.19278603E+00 + 79 0.00 1.20080322E+00 + 80 0.00 1.23127324E+00 + 81 0.00 1.27260219E+00 + 82 0.00 1.28206613E+00 + 83 0.00 1.33878645E+00 + 84 0.00 1.34440342E+00 + 85 0.00 1.37965665E+00 + 86 0.00 1.45433069E+00 + 87 0.00 1.48318572E+00 + 88 0.00 1.52698587E+00 + 89 0.00 1.56549248E+00 + 90 0.00 1.58434520E+00 + 91 0.00 1.64016670E+00 + 92 0.00 1.66500275E+00 + 93 0.00 1.69589909E+00 + 94 0.00 1.74308852E+00 + 95 0.00 1.75884977E+00 + 96 0.00 1.76872162E+00 + 97 0.00 1.80827579E+00 + 98 0.00 1.82634869E+00 + 99 0.00 1.84014406E+00 + 100 0.00 1.85597499E+00 + 101 0.00 1.87058749E+00 + 102 0.00 1.89025166E+00 + 103 0.00 1.91764253E+00 + 104 0.00 1.96322102E+00 + 105 0.00 1.98564892E+00 + 106 0.00 2.04876914E+00 + 107 0.00 2.06182921E+00 + 108 0.00 2.10145854E+00 + 109 0.00 2.15301299E+00 + 110 0.00 2.15868095E+00 + 111 0.00 2.25364793E+00 + 112 0.00 2.25618400E+00 + 113 0.00 2.34120980E+00 + 114 0.00 2.39289988E+00 + 115 0.00 2.40486778E+00 + 116 0.00 2.42930559E+00 + 117 0.00 2.50787806E+00 + 118 0.00 2.54010137E+00 + 119 0.00 2.57578974E+00 + 120 0.00 2.59634596E+00 + 121 0.00 2.61810313E+00 + 122 0.00 2.64394919E+00 + 123 0.00 2.69598832E+00 + 124 0.00 2.72321285E+00 + 125 0.00 2.75873195E+00 + 126 0.00 2.82113502E+00 + 127 0.00 2.84969614E+00 + 128 0.00 2.87638947E+00 + 129 0.00 2.92743480E+00 + 130 0.00 3.05418674E+00 + 131 0.00 3.11862692E+00 + 132 0.00 3.19456358E+00 + 133 0.00 3.40279664E+00 + 134 0.00 3.53563230E+00 + 135 0.00 3.54386232E+00 + 136 0.00 3.59400611E+00 + 137 0.00 3.74396997E+00 + + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 12 ms. + + Integral file = ./cytosine.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 0 Max. records in file = 58141 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.780D+06 #integrals = 3.804D+07 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + [prof] Fock CS CAM exch took 8559 ms. + + Grid_pts file = ./cytosine.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 49 Max. recs in file = 307846 + + [prof] Fock CS dft xc took 964 ms. + [prof] Fock CS d2z took 2 ms. + [prof] Fock CS total build took 9539 ms. +: 0.00000 ### Propagation started ### + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 10 ms. + [prof] Fock CS CAM exch took 239 ms. + [prof] Fock CS dft xc took 789 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1041 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 10 ms. + [prof] Fock CS CAM exch took 243 ms. + [prof] Fock CS dft xc took 794 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1049 ms. + [prof] Fields and excitation potential took 3 ms. +: 0.00000 ### Checks passed ### + [prof] Checks took 1059 ms. +: 0.00000 ### No applied E-field ### +: 0.00000 3.607823845298E+002 # Enuc +: 0.00000 -1.250676383883E+003 # Ecore +: 0.00000 5.482348928748E+002 # Ecoul +: 0.00000 -5.305533470061E+001 # Exc(1) +: 0.00000 0.000000000000E+000 # Exc(2) +: 0.00000 -3.947144411790E+002 # Etot +: 0.00000 -6.821210263297E-013 # Eadded +: 0.00000 2.256531280011E+000 -7.747015149381E-001 1.145942924279E+000 # Dipole moment [system] + [prof] Properties took 2 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 14 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 10 ms. + [prof] Fock CS CAM exch took 445 ms. + [prof] Fock CS dft xc took 760 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1218 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 14 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 11 ms. + [prof] Fock CS CAM exch took 443 ms. + [prof] Fock CS dft xc took 815 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1273 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 14 ms. +: 0.00000 1.386646353296E-011 # Magnus interpol (matrix 1 of 1) +: 0.00000 2 # Magnus total interpolations + [prof] Magnus propagation converged after 2 interpolations; took 2566 ms. + [prof] Complete time step took 3628 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 10 ms. + [prof] Fock CS CAM exch took 451 ms. + [prof] Fock CS dft xc took 766 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1230 ms. + [prof] Fields and excitation potential took 3 ms. +: 0.20000 ### Checks passed ### + [prof] Checks took 1242 ms. +: 0.20000 ### No applied E-field ### +: 0.20000 3.607823845298E+002 # Enuc +: 0.20000 -1.250676383879E+003 # Ecore +: 0.20000 5.482348928699E+002 # Ecoul +: 0.20000 -5.305533470005E+001 # Exc(1) +: 0.20000 0.000000000000E+000 # Exc(2) +: 0.20000 -3.947144411790E+002 # Etot +: 0.20000 -5.570655048359E-012 # Eadded +: 0.20000 2.256531279730E+000 -7.747015142868E-001 1.145942923969E+000 # Dipole moment [system] + [prof] Properties took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 16 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 12 ms. + [prof] Fock CS CAM exch took 441 ms. + [prof] Fock CS dft xc took 806 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1262 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 13 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 27 ms. + [prof] Fock CS CAM exch took 452 ms. + [prof] Fock CS dft xc took 811 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1293 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 15 ms. +: 0.20000 1.887601186468E-011 # Magnus interpol (matrix 1 of 1) +: 0.20000 2 # Magnus total interpolations + [prof] Magnus propagation converged after 2 interpolations; took 2636 ms. + [prof] Complete time step took 3882 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 10 ms. + [prof] Fock CS CAM exch took 444 ms. + [prof] Fock CS dft xc took 783 ms. + [prof] Fock CS d2z took 2 ms. + [prof] Fock CS total build took 1241 ms. + [prof] Fields and excitation potential took 3 ms. +: 0.40000 ### Checks passed ### + [prof] Checks took 1253 ms. +: 0.40000 ### No applied E-field ### +: 0.40000 3.607823845298E+002 # Enuc +: 0.40000 -1.250676383872E+003 # Ecore +: 0.40000 5.482348928620E+002 # Ecoul +: 0.40000 -5.305533469906E+001 # Exc(1) +: 0.40000 0.000000000000E+000 # Exc(2) +: 0.40000 -3.947144411790E+002 # Etot +: 0.40000 -4.433786671143E-012 # Eadded +: 0.40000 2.256531278943E+000 -7.747015122348E-001 1.145942923024E+000 # Dipole moment [system] + [prof] Properties took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 16 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 21 ms. + [prof] Fock CS CAM exch took 487 ms. + [prof] Fock CS dft xc took 998 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1511 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 20 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 23 ms. + [prof] Fock CS CAM exch took 570 ms. + [prof] Fock CS dft xc took 884 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1480 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 14 ms. +: 0.40000 2.898126183482E-012 # Magnus interpol (matrix 1 of 1) +: 0.40000 2 # Magnus total interpolations + [prof] Magnus propagation converged after 2 interpolations; took 3084 ms. + [prof] Complete time step took 4341 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 14 ms. + [prof] Fock CS CAM exch took 410 ms. + [prof] Fock CS dft xc took 794 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1220 ms. + [prof] Fields and excitation potential took 3 ms. +: 0.60000 ### Checks passed ### + [prof] Checks took 1229 ms. +: 0.60000 ### No applied E-field ### +: 0.60000 3.607823845298E+002 # Enuc +: 0.60000 -1.250676383867E+003 # Ecore +: 0.60000 5.482348928562E+002 # Ecoul +: 0.60000 -5.305533469801E+001 # Exc(1) +: 0.60000 0.000000000000E+000 # Exc(2) +: 0.60000 -3.947144411790E+002 # Etot +: 0.60000 -6.934897101019E-012 # Eadded +: 0.60000 2.256531277436E+000 -7.747015099085E-001 1.145942921440E+000 # Dipole moment [system] + [prof] Properties took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 12 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 12 ms. + [prof] Fock CS CAM exch took 333 ms. + [prof] Fock CS dft xc took 758 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1106 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 12 ms. + [prof] Fock CS z2d took 1 ms. + [prof] Fock CS core took 1 ms. + [prof] Fock CS CD fitting coul took 10 ms. + [prof] Fock CS CAM exch took 372 ms. + [prof] Fock CS dft xc took 753 ms. + [prof] Fock CS d2z took 1 ms. + [prof] Fock CS total build took 1137 ms. + [prof] Fields and excitation potential took 3 ms. + [prof] Power series with scaling 2^3 converged after 13 terms; took 13 ms. +: 0.60000 2.842925894697E-011 # Magnus interpol (matrix 1 of 1) +: 0.60000 2 # Magnus total interpolations + [prof] Magnus propagation converged after 2 interpolations; took 2313 ms. + [prof] Complete time step took 3545 ms. +: 0.80000 ### Propagation finished ### + +------------------------------------------------------------ +EAF file 0: "./cytosine.aoints.0" size=228589568 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 436 24 0 10440 10440 + data(b): 2.29e+08 1.26e+07 0.00e+00 5.47e+09 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 872 records with 0 large values + + + Task times cpu: 26.6s wall: 26.6s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 80, address 0x7ff056a04ea8: + type of elements: double precision + number of elements: 33554432 + address of client space: 0x7ff056a04f00 + index for client space: 17583194380179 + total number of bytes: 268435552 +stack block 'at list', handle 99, address 0x7ff0792fffe8: + type of elements: integer + number of elements: 13 + address of client space: 0x7ff079300040 + index for client space: 17583266860469 + total number of bytes: 232 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 1 stack block +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 1 + maximum number of blocks 25 57 + current total bytes 268435552 232 + maximum total bytes 637128648 35469416 + maximum total K-bytes 637129 35470 + maximum total M-bytes 638 36 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 55.0s wall: 55.0s diff --git a/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw b/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw new file mode 100644 index 0000000000..4f654d51c5 --- /dev/null +++ b/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw @@ -0,0 +1,115 @@ +## +## Real-time TDDFT QA +## rt_tddft_tcne_spinkick +## +## This tests open shell propagation and spin-dependent excitation +## rules. Here we excite the alpha spin with a positive kick, and the +## beta spin with a negative kick. +## +## Suggested checks: +## nw_rtparse -xdipole -salpha -pz -c myrun.out tcne.out +## nw_rtparse -xdipole -sbeta -pz -c myrun.out tcne.out +## nw_rtparse -xenergy -c myrun.out tcne.out +## nw_rtparse -xS2 -c myrun.out tcne.out +## + +title "Tetracyanoethylene anion" + +echo + +start tcne +echo + + +## +## optimized with cc-pvdz/B3LYP +## +geometry "system" units angstroms noautosym nocenter noautoz + C -1.77576486 0.66496556 0.00004199 + N -2.94676621 0.71379797 0.00004388 + C -0.36046718 0.62491168 0.00003506 + C 0.36049301 -0.62492429 -0.00004895 + C 1.77579907 -0.66504145 -0.00006082 + N 2.94680364 -0.71382258 -0.00006592 + C -0.31262746 -1.87038951 -0.00011201 + N -0.85519492 -2.90926164 -0.00016331 + C 0.31276207 1.87031662 0.00010870 + N 0.85498782 2.90938919 0.00016857 +end + +set geometry "system" + + +## +## C, N: 6-31G +## +basis +C S + 3047.5249000 0.0018347 + 457.3695100 0.0140373 + 103.9486900 0.0688426 + 29.2101550 0.2321844 + 9.2866630 0.4679413 + 3.1639270 0.3623120 +C SP + 7.8682724 -0.1193324 0.0689991 + 1.8812885 -0.1608542 0.3164240 + 0.5442493 1.1434564 0.7443083 +C SP + 0.1687144 1.0000000 1.0000000 +N S + 4173.5110000 0.0018348 + 627.4579000 0.0139950 + 142.9021000 0.0685870 + 40.2343300 0.2322410 + 12.8202100 0.4690700 + 4.3904370 0.3604550 +N SP + 11.6263580 -0.1149610 0.0675800 + 2.7162800 -0.1691180 0.3239070 + 0.7722180 1.1458520 0.7408950 +N SP + 0.2120313 1.0000000 1.0000000 +end + +charge -1 + +dft + mult 2 + odft + xc b3lyp +end +task dft energy + + +## +## Excite alpha and beta spins with different kick excitations. Also +## do full checking. +## +rt_tddft + tmax 5.0 + dt 0.2 + + nrestarts 0 + nchecks * + checklvl 3 + + field "ka" + type delta + polarization z + max 0.001 + spin alpha + end + + field "kb" + type delta + polarization z + max -0.001 + spin beta + end + + excite "system" with "ka" + excite "system" with "kb" +end +task dft rt_tddft + diff --git a/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out b/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out new file mode 100644 index 0000000000..b5a0d83a74 --- /dev/null +++ b/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.out @@ -0,0 +1,3321 @@ + argument 1 = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw + NWChem w/ OpenMP: maximum threads = 1 + + + +============================== echo of input deck ============================== +## +## Real-time TDDFT QA +## rt_tddft_tcne_spinkick +## +## This tests open shell propagation and spin-dependent excitation +## rules. Here we excite the alpha spin with a positive kick, and the +## beta spin with a negative kick. +## +## Suggested checks: +## nw_rtparse -xdipole -salpha -pz -c myrun.out tcne.out +## nw_rtparse -xdipole -sbeta -pz -c myrun.out tcne.out +## nw_rtparse -xenergy -c myrun.out tcne.out +## nw_rtparse -xS2 -c myrun.out tcne.out +## + +title "Tetracyanoethylene anion" + +echo + +start tcne +echo + + +## +## optimized with cc-pvdz/B3LYP +## +geometry "system" units angstroms noautosym nocenter noautoz + C -1.77576486 0.66496556 0.00004199 + N -2.94676621 0.71379797 0.00004388 + C -0.36046718 0.62491168 0.00003506 + C 0.36049301 -0.62492429 -0.00004895 + C 1.77579907 -0.66504145 -0.00006082 + N 2.94680364 -0.71382258 -0.00006592 + C -0.31262746 -1.87038951 -0.00011201 + N -0.85519492 -2.90926164 -0.00016331 + C 0.31276207 1.87031662 0.00010870 + N 0.85498782 2.90938919 0.00016857 +end + +set geometry "system" + + +## +## C, N: 6-31G +## +basis +C S + 3047.5249000 0.0018347 + 457.3695100 0.0140373 + 103.9486900 0.0688426 + 29.2101550 0.2321844 + 9.2866630 0.4679413 + 3.1639270 0.3623120 +C SP + 7.8682724 -0.1193324 0.0689991 + 1.8812885 -0.1608542 0.3164240 + 0.5442493 1.1434564 0.7443083 +C SP + 0.1687144 1.0000000 1.0000000 +N S + 4173.5110000 0.0018348 + 627.4579000 0.0139950 + 142.9021000 0.0685870 + 40.2343300 0.2322410 + 12.8202100 0.4690700 + 4.3904370 0.3604550 +N SP + 11.6263580 -0.1149610 0.0675800 + 2.7162800 -0.1691180 0.3239070 + 0.7722180 1.1458520 0.7408950 +N SP + 0.2120313 1.0000000 1.0000000 +end + +charge -1 + +dft + mult 2 + odft + xc b3lyp +end +task dft energy + + +## +## Excite alpha and beta spins with different kick excitations. Also +## do full checking. +## +rt_tddft + tmax 5.0 + dt 0.2 + + nrestarts 0 + nchecks * + checklvl 3 + + field "ka" + type delta + polarization z + max 0.001 + spin alpha + end + + field "kb" + type delta + polarization z + max -0.001 + spin beta + end + + excite "system" with "ka" + excite "system" with "kb" +end +task dft rt_tddft + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.2.0 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2022 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + Job information + --------------- + + hostname = WE40672 + program = /Users/edo/nwchem/nwchem-edoapra-master/bin/MACX64/nwchem + date = Thu Dec 15 12:29:04 2022 + + compiled = Thu_Dec_15_11:12:09_2022 + source = /Users/edo/nwchem/nwchem-edoapra-master + nwchem branch = 7.2.0 + nwchem revision = nwchem_on_git-4232-g9621f8a386 + ga revision = 5.8.1 + use scalapack = T + input = /Users/edo/nwchem/nwchem-edoapra-master/QA/tests/rt_tddft_tcne_spinkick/rt_tddft_tcne_spinkick.nw + prefix = tcne. + data base = ./tcne.db + status = startup + nproc = 2 + time left = -1s + + + + Memory information + ------------------ + + heap = 26214396 doubles = 200.0 Mbytes + stack = 26214401 doubles = 200.0 Mbytes + global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) + total = 104857597 doubles = 800.0 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + Tetracyanoethylene anion + ------------------------ + + Scaling coordinates for geometry "system" by 1.889725989 + (inverse scale = 0.529177249) + + + + Geometry "system" -> "" + ----------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 -1.77576486 0.66496556 0.00004199 + 2 N 7.0000 -2.94676621 0.71379797 0.00004388 + 3 C 6.0000 -0.36046718 0.62491168 0.00003506 + 4 C 6.0000 0.36049301 -0.62492429 -0.00004895 + 5 C 6.0000 1.77579907 -0.66504145 -0.00006082 + 6 N 7.0000 2.94680364 -0.71382258 -0.00006592 + 7 C 6.0000 -0.31262746 -1.87038951 -0.00011201 + 8 N 7.0000 -0.85519492 -2.90926164 -0.00016331 + 9 C 6.0000 0.31276207 1.87031662 0.00010870 + 10 N 7.0000 0.85498782 2.90938919 0.00016857 + + Atomic Mass + ----------- + + C 12.000000 + N 14.003070 + + + Effective nuclear repulsion energy (a.u.) 372.1695025761 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000373977 -0.0004681985 -0.0006304882 + + + XYZ format geometry + ------------------- + 10 + system + C -1.77576486 0.66496556 0.00004199 + N -2.94676621 0.71379797 0.00004388 + C -0.36046718 0.62491168 0.00003506 + C 0.36049301 -0.62492429 -0.00004895 + C 1.77579907 -0.66504145 -0.00006082 + N 2.94680364 -0.71382258 -0.00006592 + C -0.31262746 -1.87038951 -0.00011201 + N -0.85519492 -2.90926164 -0.00016331 + C 0.31276207 1.87031662 0.00010870 + N 0.85498782 2.90938919 0.00016857 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 N | 1 C | 2.21479 | 1.17202 + 3 C | 1 C | 2.67560 | 1.41586 + 4 C | 3 C | 2.72663 | 1.44287 + 5 C | 4 C | 2.67561 | 1.41587 + 6 N | 5 C | 2.21480 | 1.17202 + 7 C | 4 C | 2.67533 | 1.41572 + 8 N | 7 C | 2.21480 | 1.17202 + 9 C | 3 C | 2.67533 | 1.41572 + 10 N | 9 C | 2.21484 | 1.17204 + ------------------------------------------------------------------------------ + number of included internuclear distances: 9 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 N | 1 C | 3 C | 179.23 + 1 C | 3 C | 4 C | 121.60 + 1 C | 3 C | 9 C | 116.77 + 4 C | 3 C | 9 C | 121.63 + 3 C | 4 C | 5 C | 121.60 + 3 C | 4 C | 7 C | 121.63 + 5 C | 4 C | 7 C | 116.77 + 4 C | 5 C | 6 N | 179.24 + 4 C | 7 C | 8 N | 179.19 + 3 C | 9 C | 10 N | 179.16 + ------------------------------------------------------------------------------ + number of included internuclear angles: 10 + ============================================================================== + + + + Basis "ao basis" -> "" (cartesian) + ----- + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.04752490E+03 0.001835 + 1 S 4.57369510E+02 0.014037 + 1 S 1.03948690E+02 0.068843 + 1 S 2.92101550E+01 0.232184 + 1 S 9.28666300E+00 0.467941 + 1 S 3.16392700E+00 0.362312 + + 2 S 7.86827240E+00 -0.119332 + 2 S 1.88128850E+00 -0.160854 + 2 S 5.44249300E-01 1.143456 + + 3 P 7.86827240E+00 0.068999 + 3 P 1.88128850E+00 0.316424 + 3 P 5.44249300E-01 0.744308 + + 4 S 1.68714400E-01 1.000000 + + 5 P 1.68714400E-01 1.000000 + + N (Nitrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 4.17351100E+03 0.001835 + 1 S 6.27457900E+02 0.013995 + 1 S 1.42902100E+02 0.068587 + 1 S 4.02343300E+01 0.232241 + 1 S 1.28202100E+01 0.469070 + 1 S 4.39043700E+00 0.360455 + + 2 S 1.16263580E+01 -0.114961 + 2 S 2.71628000E+00 -0.169118 + 2 S 7.72218000E-01 1.145852 + + 3 P 1.16263580E+01 0.067580 + 3 P 2.71628000E+00 0.323907 + 3 P 7.72218000E-01 0.740895 + + 4 S 2.12031300E-01 1.000000 + + 5 P 2.12031300E-01 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C user specified 5 9 3s2p + N user specified 5 9 3s2p + + + + NWChem DFT Module + ----------------- + + + Tetracyanoethylene anion + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C user specified 5 9 3s2p + N user specified 5 9 3s2p + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 10 + No. of electrons : 65 + Alpha electrons : 33 + Beta electrons : 32 + Charge : -1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 90 + number of shells: 50 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 11.0 434 + N 0.65 49 13.0 434 + Grid pruning is: on + Number of quadrature shells: 490 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -443.13647787 + + Renormalizing density from 64.00 to 65 + + Non-variational initial energy + ------------------------------ + + Total energy = -452.235668 + 1-e energy = -1358.711267 + 2-e energy = 534.306096 + HOMO = 0.112393 + LUMO = 0.246090 + + WARNING: movecs_in_org=atomic not equal to movecs_in=./tcne.movecs + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 + + Integral file = ./tcne.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 133 Max. records in file = 58793 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.333D+05 #integrals = 3.737D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = ./tcne.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 40 Max. recs in file = 313540 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 218 + Stack Space remaining (MW): 26.21 26213292 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -446.8562481235 -8.19D+02 4.11D-02 1.10D+00 1.4 + 3.92D-02 1.10D+00 + d= 0,ls=0.0,diis 2 -443.0832972596 3.77D+00 3.41D-02 9.12D+00 1.9 + 3.27D-02 8.55D+00 + d= 0,ls=0.0,diis 3 -447.4712927300 -4.39D+00 2.85D-03 3.00D-02 2.4 + 2.94D-03 3.23D-02 + d= 0,ls=0.0,diis 4 -447.4848441166 -1.36D-02 8.88D-04 6.19D-03 2.9 + 7.63D-04 4.77D-03 + d= 0,ls=0.0,diis 5 -447.4872892694 -2.45D-03 1.54D-04 2.10D-04 3.5 + 1.58D-04 2.22D-04 + Resetting Diis + d= 0,ls=0.0,diis 6 -447.4874142254 -1.25D-04 1.19D-04 6.30D-05 4.0 + 7.85D-05 6.69D-06 + d= 0,ls=0.0,diis 7 -447.4874628160 -4.86D-05 2.80D-05 1.33D-06 4.5 + 3.54D-05 2.91D-06 + d= 0,ls=0.0,diis 8 -447.4874684459 -5.63D-06 2.67D-05 2.78D-06 5.0 + 9.71D-06 2.44D-07 + d= 0,ls=0.0,diis 9 -447.4874694164 -9.70D-07 2.04D-05 9.74D-07 5.7 + 3.71D-05 3.87D-06 + d= 0,ls=0.0,diis 10 -447.4874719003 -2.48D-06 1.01D-05 4.11D-07 6.2 + 6.55D-06 2.87D-07 + d= 0,ls=0.0,diis 11 -447.4874721256 -2.25D-07 2.28D-06 4.23D-08 6.8 + 2.64D-06 4.80D-08 + + + Total DFT energy = -447.487472125552 + One electron energy = -1351.704249482510 + Coulomb energy = 592.206146435694 + Exchange-Corr. energy = -60.158871654874 + Nuclear repulsion energy = 372.169502576138 + + Numeric. integr. density = 64.999999675724 + + Total iterative time = 6.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.421760D+01 + MO Center= 1.8D+00, 1.2D+00, 5.6D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 -0.714969 10 N s 46 0.679351 6 N s + 10 0.123830 2 N s 64 -0.055321 8 N s + 87 0.039779 10 N s 51 -0.038010 6 N s + 43 0.030968 5 C px 80 -0.028497 9 C py + 83 -0.025008 10 N s + + Vector 2 Occ=1.000000D+00 E=-1.421759D+01 + MO Center= -2.5D+00, 3.6D-01, 2.2D-05, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.926934 2 N s 64 -0.275624 8 N s + 46 -0.233054 6 N s 15 -0.048731 2 N s + 82 -0.039578 10 N s 7 -0.037649 1 C px + 11 0.032144 2 N s + + Vector 3 Occ=1.000000D+00 E=-1.421758D+01 + MO Center= 1.7D+00, 9.7D-01, 4.5D-05, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.687144 10 N s 46 0.681682 6 N s + 64 -0.180022 8 N s 10 0.147222 2 N s + 51 -0.031602 6 N s 87 -0.031713 10 N s + + Vector 4 Occ=1.000000D+00 E=-1.421755D+01 + MO Center= -1.0D+00, -2.5D+00, -1.4D-04, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.937856 8 N s 10 0.307891 2 N s + 46 0.102411 6 N s 82 0.078080 10 N s + 69 -0.046165 8 N s 65 0.032216 8 N s + 62 -0.029927 7 C py + + Vector 5 Occ=1.000000D+00 E=-1.012490D+01 + MO Center= 6.3D-03, -1.1D-02, -7.7D-06, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.709667 4 C s 19 0.697466 3 C s + + Vector 6 Occ=1.000000D+00 E=-1.012463D+01 + MO Center= -6.2D-03, 1.1D-02, -6.2D-06, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.709774 3 C s 28 -0.697575 4 C s + 24 -0.034027 3 C s 33 0.033696 4 C s + 20 0.027489 3 C s 29 -0.027064 4 C s + + Vector 7 Occ=1.000000D+00 E=-1.010833D+01 + MO Center= -4.3D-02, -2.7D-01, -2.1D-05, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.558645 7 C s 1 -0.503577 1 C s + 37 -0.504241 5 C s 73 0.413493 9 C s + 34 -0.035303 4 C px 25 0.034251 3 C px + 7 0.028269 1 C px 62 -0.028360 7 C py + 43 -0.028173 5 C px 60 -0.027615 7 C s + + Vector 8 Occ=1.000000D+00 E=-1.010830D+01 + MO Center= -1.5D-01, 9.0D-02, -1.4D-06, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.657114 1 C s 37 -0.588231 5 C s + 73 -0.339351 9 C s 55 0.312578 7 C s + 7 -0.026691 1 C px 2 0.025192 1 C s + + Vector 9 Occ=1.000000D+00 E=-1.010829D+01 + MO Center= 1.7D-01, 7.4D-02, -5.3D-08, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.646398 9 C s 55 0.591284 7 C s + 37 0.390265 5 C s 1 -0.265495 1 C s + 33 0.034136 4 C s 24 -0.033065 3 C s + + Vector 10 Occ=1.000000D+00 E=-1.010821D+01 + MO Center= 2.3D-02, 1.0D-01, 6.5D-07, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.535133 9 C s 37 0.487597 5 C s + 1 0.484206 1 C s 55 0.480548 7 C s + + Vector 11 Occ=1.000000D+00 E=-8.107453D-01 + MO Center= 1.2D-04, -9.1D-05, -5.0D-06, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.167228 2 N s 47 0.167250 6 N s + 65 0.167112 8 N s 83 0.167107 10 N s + 15 0.163005 2 N s 51 0.163025 6 N s + 69 0.162878 8 N s 87 0.162890 10 N s + 2 0.157286 1 C s 38 0.157306 5 C s + + Vector 12 Occ=1.000000D+00 E=-8.022360D-01 + MO Center= 2.4D-04, 3.2D-04, -4.8D-06, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.182825 2 N s 47 -0.182850 6 N s + 65 -0.182399 8 N s 83 0.182459 10 N s + 15 0.177566 2 N s 51 -0.177588 6 N s + 69 -0.177174 8 N s 87 0.177227 10 N s + 2 0.151492 1 C s 38 -0.151508 5 C s + + Vector 13 Occ=1.000000D+00 E=-7.980624D-01 + MO Center= 2.0D-04, -4.7D-04, -4.8D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.187907 2 N s 47 -0.187956 6 N s + 65 0.188343 8 N s 83 -0.188288 10 N s + 15 0.183821 2 N s 51 -0.183867 6 N s + 69 0.184268 8 N s 87 -0.184217 10 N s + 2 0.140645 1 C s 38 -0.140677 5 C s + + Vector 14 Occ=1.000000D+00 E=-7.959810D-01 + MO Center= -5.9D-04, 2.7D-04, -4.7D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.190444 2 N s 47 0.190352 6 N s + 65 -0.190498 8 N s 83 -0.190518 10 N s + 15 0.170224 2 N s 51 0.170141 6 N s + 69 -0.170209 8 N s 87 -0.170216 10 N s + 2 0.142437 1 C s 38 0.142363 5 C s + + Vector 15 Occ=1.000000D+00 E=-7.144729D-01 + MO Center= 3.7D-05, -6.2D-05, -6.1D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.273786 3 C s 29 0.273795 4 C s + 24 0.153056 3 C s 33 0.153060 4 C s + 3 0.152287 1 C px 39 -0.152293 5 C px + 58 0.136616 7 C py 76 -0.136613 9 C py + 19 -0.135632 3 C s 28 -0.135636 4 C s + + Vector 16 Occ=1.000000D+00 E=-6.177535D-01 + MO Center= 2.7D-05, -4.6D-05, -6.1D-06, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.233317 3 C s 29 -0.233298 4 C s + 3 0.172899 1 C px 24 0.172492 3 C s + 33 -0.172468 4 C s 39 0.172897 5 C px + 58 -0.142788 7 C py 76 -0.142786 9 C py + 22 0.126488 3 C py 31 0.126520 4 C py + + Vector 17 Occ=1.000000D+00 E=-4.893359D-01 + MO Center= -6.0D-05, 1.2D-04, -6.3D-06, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.253540 3 C px 30 0.253490 4 C px + 3 -0.167003 1 C px 39 -0.166966 5 C px + 58 -0.167131 7 C py 76 -0.167151 9 C py + 22 0.146255 3 C py 31 0.146252 4 C py + 2 -0.127263 1 C s 38 0.127236 5 C s + + Vector 18 Occ=1.000000D+00 E=-4.119654D-01 + MO Center= -2.4D-06, 4.7D-05, -6.5D-06, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.332073 3 C py 31 -0.332054 4 C py + 21 -0.178995 3 C px 30 0.179005 4 C px + 57 0.130662 7 C px 75 -0.130667 9 C px + 60 0.100376 7 C s 78 0.100390 9 C s + 3 0.092373 1 C px 39 -0.092368 5 C px + + Vector 19 Occ=1.000000D+00 E=-4.110288D-01 + MO Center= 1.3D-04, -1.6D-04, -6.3D-06, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.254625 3 C px 30 0.254662 4 C px + 6 0.236688 1 C s 42 0.236706 5 C s + 60 -0.229757 7 C s 78 -0.229737 9 C s + 3 0.188893 1 C px 39 -0.188920 5 C px + 58 -0.175428 7 C py 76 0.175393 9 C py + + Vector 20 Occ=1.000000D+00 E=-3.038171D-01 + MO Center= 4.0D-05, -5.7D-05, -5.8D-06, r^2= 3.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.272789 3 C pz 32 0.272798 4 C pz + 5 0.180293 1 C pz 41 0.180299 5 C pz + 59 0.180327 7 C pz 77 0.180315 9 C pz + 27 0.131931 3 C pz 36 0.131938 4 C pz + 14 0.123812 2 N pz 50 0.123818 6 N pz + + Vector 21 Occ=1.000000D+00 E=-2.568349D-01 + MO Center= 1.8D-05, 6.1D-05, -5.3D-06, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.213452 1 C pz 41 -0.213449 5 C pz + 59 -0.213497 7 C pz 77 0.213501 9 C pz + 14 0.191729 2 N pz 50 -0.191731 6 N pz + 68 -0.191762 8 N pz 86 0.191780 10 N pz + 23 0.155466 3 C pz 32 -0.155455 4 C pz + + Vector 22 Occ=1.000000D+00 E=-2.434323D-01 + MO Center= 3.2D-04, 6.3D-03, -3.7D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.227874 8 N py 85 -0.228783 10 N py + 12 0.205597 2 N px 15 -0.204441 2 N s + 48 -0.205461 6 N px 51 -0.204276 6 N s + 69 -0.203929 8 N s 87 -0.204726 10 N s + 24 -0.153428 3 C s 33 -0.152939 4 C s + + Vector 23 Occ=1.000000D+00 E=-2.396074D-01 + MO Center= 5.0D-03, -3.1D-03, -4.3D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.234513 2 N px 48 0.235336 6 N px + 67 -0.226819 8 N py 85 -0.226550 10 N py + 24 -0.221033 3 C s 33 0.221480 4 C s + 15 -0.187068 2 N s 51 0.187763 6 N s + 69 0.186396 8 N s 87 -0.186111 10 N s + + Vector 24 Occ=1.000000D+00 E=-2.382266D-01 + MO Center= -3.6D-03, -7.3D-05, -3.9D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.232418 2 N px 48 0.231850 6 N px + 67 0.176278 8 N py 85 0.176119 10 N py + 69 -0.164558 8 N s 15 -0.163482 2 N s + 87 0.164285 10 N s 51 0.163033 6 N s + 66 0.162433 8 N px 84 0.162451 10 N px + + Vector 25 Occ=1.000000D+00 E=-2.318114D-01 + MO Center= -1.9D-03, -2.7D-03, -3.8D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.243683 2 N px 48 -0.243539 6 N px + 67 -0.200134 8 N py 85 0.199853 10 N py + 15 -0.169900 2 N s 51 -0.169771 6 N s + 69 0.170039 8 N s 87 0.169663 10 N s + 25 0.164803 3 C px 34 -0.164747 4 C px + + Vector 26 Occ=1.000000D+00 E=-2.271835D-01 + MO Center= 5.4D-04, -4.6D-04, -4.9D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.215803 1 C py 13 0.216468 2 N py + 40 0.215894 5 C py 49 0.216566 6 N py + 66 -0.213723 8 N px 84 -0.213710 10 N px + 57 -0.170029 7 C px 75 -0.169982 9 C px + 8 0.136856 1 C py 44 0.136893 5 C py + + Vector 27 Occ=1.000000D+00 E=-2.258882D-01 + MO Center= -1.6D-04, 3.9D-04, -4.8D-06, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.235842 2 N pz 50 -0.235798 6 N pz + 68 0.235722 8 N pz 86 -0.235793 10 N pz + 5 0.206131 1 C pz 41 -0.206085 5 C pz + 59 0.206039 7 C pz 77 -0.206083 9 C pz + 18 0.133000 2 N pz 54 -0.132976 6 N pz + + Vector 28 Occ=1.000000D+00 E=-2.212945D-01 + MO Center= 1.9D-04, -3.7D-04, -5.5D-06, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.240639 2 N pz 50 0.240694 6 N pz + 68 -0.240653 8 N pz 86 -0.240604 10 N pz + 5 0.206783 1 C pz 41 0.206823 5 C pz + 59 -0.206804 7 C pz 77 -0.206743 9 C pz + 18 0.139539 2 N pz 54 0.139571 6 N pz + + Vector 29 Occ=1.000000D+00 E=-2.147208D-01 + MO Center= -8.4D-05, 8.4D-04, -4.9D-06, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.225889 2 N py 49 0.225830 6 N py + 57 0.208564 7 C px 75 0.208680 9 C px + 4 0.190247 1 C py 40 0.190184 5 C py + 67 -0.170222 8 N py 85 -0.170077 10 N py + 66 0.162545 8 N px 84 0.162927 10 N px + + Vector 30 Occ=1.000000D+00 E=-2.135460D-01 + MO Center= -9.1D-04, 2.5D-04, -4.9D-06, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.228148 8 N px 84 -0.228149 10 N px + 13 0.191211 2 N py 49 -0.191006 6 N py + 4 0.166647 1 C py 40 -0.166456 5 C py + 58 -0.166939 7 C py 76 0.166975 9 C py + 22 -0.145040 3 C py 31 0.145032 4 C py + + Vector 31 Occ=1.000000D+00 E=-2.030036D-01 + MO Center= 4.2D-04, -9.4D-04, -4.8D-06, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -0.260341 3 C px 34 0.260328 4 C px + 13 0.245219 2 N py 49 -0.245327 6 N py + 4 0.204348 1 C py 40 -0.204426 5 C py + 57 -0.203526 7 C px 75 0.203396 9 C px + 62 0.200933 7 C py 80 -0.200777 9 C py + + Vector 32 Occ=1.000000D+00 E=-1.441318D-01 + MO Center= -6.0D-05, 1.1D-05, -5.7D-06, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.288642 3 C pz 32 0.288639 4 C pz + 14 -0.237232 2 N pz 50 -0.237221 6 N pz + 68 -0.237276 8 N pz 86 -0.237279 10 N pz + 27 0.216953 3 C pz 36 0.216953 4 C pz + 18 -0.162767 2 N pz 54 -0.162762 6 N pz + + Vector 33 Occ=1.000000D+00 E=-4.134454D-02 + MO Center= -1.5D-06, -1.8D-05, -5.7D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.355293 3 C pz 36 -0.355292 4 C pz + 23 0.338386 3 C pz 32 -0.338392 4 C pz + 14 -0.224111 2 N pz 50 0.224114 6 N pz + 68 0.224212 8 N pz 86 -0.224208 10 N pz + 18 -0.189102 2 N pz 54 0.189108 6 N pz + + Vector 34 Occ=0.000000D+00 E= 1.256628D-01 + MO Center= -6.5D-03, 1.1D-02, -4.6D-06, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.629241 3 C py 35 0.627807 4 C py + 33 0.428672 4 C s 24 -0.424046 3 C s + 25 -0.362484 3 C px 34 -0.361833 4 C px + 80 0.274094 9 C py 62 0.272443 7 C py + 17 -0.244998 2 N py 53 -0.242755 6 N py + + Vector 35 Occ=0.000000D+00 E= 1.275077D-01 + MO Center= 7.1D-03, -1.1D-02, -6.0D-06, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.514635 3 C s 33 0.510548 4 C s + 6 -0.381298 1 C s 42 -0.381775 5 C s + 60 -0.381763 7 C s 78 -0.381365 9 C s + 53 0.260555 6 N py 17 -0.258302 2 N py + 49 0.241394 6 N py 13 -0.239210 2 N py + + Vector 36 Occ=0.000000D+00 E= 1.557115D-01 + MO Center= -3.5D-04, 8.9D-04, -6.2D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.332775 1 C pz 45 -0.332642 5 C pz + 63 0.332473 7 C pz 81 -0.332689 9 C pz + 18 -0.299059 2 N pz 54 0.298923 6 N pz + 72 -0.298789 8 N pz 90 0.298969 10 N pz + 5 0.247514 1 C pz 41 -0.247388 5 C pz + + Vector 37 Occ=0.000000D+00 E= 1.638685D-01 + MO Center= -4.7D-04, -4.5D-04, -3.8D-06, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.372508 7 C px 79 0.372441 9 C px + 25 0.351695 3 C px 34 0.351740 4 C px + 7 0.349324 1 C px 43 0.349424 5 C px + 6 0.319567 1 C s 42 -0.319592 5 C s + 60 0.317986 7 C s 78 -0.317709 9 C s + + Vector 38 Occ=0.000000D+00 E= 1.737192D-01 + MO Center= 5.1D-04, -8.3D-04, -5.7D-06, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.317606 1 C pz 45 0.317806 5 C pz + 63 -0.317754 7 C pz 81 -0.317578 9 C pz + 18 -0.292014 2 N pz 54 -0.292186 6 N pz + 72 0.292144 8 N pz 90 0.291970 10 N pz + 5 0.281652 1 C pz 41 0.281810 5 C pz + + Vector 39 Occ=0.000000D+00 E= 2.149534D-01 + MO Center= 8.9D-05, 8.5D-05, -4.7D-06, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.318511 1 C py 40 -0.318552 5 C py + 61 -0.312712 7 C px 79 0.313124 9 C px + 8 0.302657 1 C py 44 -0.302547 5 C py + 57 -0.301677 7 C px 75 0.301722 9 C px + 17 -0.287106 2 N py 53 0.287058 6 N py + + Vector 40 Occ=0.000000D+00 E= 2.270215D-01 + MO Center= -8.5D-05, -1.7D-04, -6.5D-06, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.393913 1 C pz 45 0.393903 5 C pz + 63 0.393999 7 C pz 81 0.393935 9 C pz + 18 -0.282952 2 N pz 54 -0.282934 6 N pz + 72 -0.283004 8 N pz 90 -0.282942 10 N pz + 27 -0.279850 3 C pz 36 -0.279885 4 C pz + + Vector 41 Occ=0.000000D+00 E= 2.916516D-01 + MO Center= 6.8D-04, -1.1D-03, -4.8D-06, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.463657 1 C s 42 1.465140 5 C s + 60 1.464397 7 C s 78 1.463124 9 C s + 15 -1.214403 2 N s 51 -1.215273 6 N s + 69 -1.216470 8 N s 87 -1.215300 10 N s + 7 -0.786450 1 C px 43 0.786838 5 C px + + Vector 42 Occ=0.000000D+00 E= 3.040320D-01 + MO Center= -5.7D-04, 1.3D-03, -3.3D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -1.324720 7 C s 78 1.326204 9 C s + 6 1.308791 1 C s 42 -1.307470 5 C s + 69 1.203182 8 N s 87 -1.204808 10 N s + 15 -1.188112 2 N s 51 1.187199 6 N s + 7 -0.845358 1 C px 43 -0.844875 5 C px + + Vector 43 Occ=0.000000D+00 E= 3.091145D-01 + MO Center= -2.5D-04, 2.1D-04, -5.9D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -1.295916 2 N s 51 1.295488 6 N s + 6 1.288519 1 C s 42 -1.288267 5 C s + 69 -1.279630 8 N s 87 1.279953 10 N s + 60 1.270901 7 C s 78 -1.270953 9 C s + 7 -1.012912 1 C px 43 -1.012515 5 C px + + Vector 44 Occ=0.000000D+00 E= 3.162421D-01 + MO Center= -5.8D-05, 1.9D-05, 2.2D-05, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.553326 3 C pz 36 -0.553310 4 C pz + 23 0.423221 3 C pz 32 -0.423194 4 C pz + 9 -0.415661 1 C pz 45 0.415626 5 C pz + 63 0.415809 7 C pz 81 -0.415811 9 C pz + 5 -0.262325 1 C pz 41 0.262296 5 C pz + + Vector 45 Occ=0.000000D+00 E= 4.191110D-01 + MO Center= 1.6D-05, -3.7D-04, -3.6D-06, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.579290 1 C px 43 -2.579484 5 C px + 62 -2.330516 7 C py 80 2.330349 9 C py + 15 2.300189 2 N s 51 2.300387 6 N s + 69 -2.303777 8 N s 87 -2.303172 10 N s + 25 1.924088 3 C px 34 -1.923765 4 C px + + Vector 46 Occ=0.000000D+00 E= 4.907123D-01 + MO Center= -7.0D-05, -7.5D-06, -6.3D-06, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.769284 1 C px 43 2.768267 5 C px + 62 2.563024 7 C py 80 2.563705 9 C py + 69 2.174604 8 N s 87 -2.175151 10 N s + 15 2.162309 2 N s 51 -2.161690 6 N s + 25 1.941544 3 C px 34 1.940386 4 C px + + Vector 47 Occ=0.000000D+00 E= 4.959077D-01 + MO Center= 1.7D-04, -1.5D-04, -4.8D-06, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.017836 3 C s 33 -5.019396 4 C s + 7 -2.124740 1 C px 43 -2.126025 5 C px + 62 2.060029 7 C py 80 2.060186 9 C py + 15 -1.872526 2 N s 51 1.873294 6 N s + 69 1.859182 8 N s 87 -1.859214 10 N s + + Vector 48 Occ=0.000000D+00 E= 5.199373D-01 + MO Center= -2.1D-06, 3.8D-04, -7.1D-06, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 4.853688 3 C s 33 4.851756 4 C s + 7 -2.837833 1 C px 43 2.837612 5 C px + 62 -2.291160 7 C py 80 2.291966 9 C py + 15 -2.261245 2 N s 51 -2.260997 6 N s + 69 -2.256938 8 N s 87 -2.257316 10 N s + + Vector 49 Occ=0.000000D+00 E= 6.016507D-01 + MO Center= -5.9D-05, 1.4D-04, -3.0D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 5.416602 3 C px 34 -5.415099 4 C px + 7 4.414396 1 C px 43 -4.413264 5 C px + 62 -4.170928 7 C py 80 4.172200 9 C py + 26 3.126053 3 C py 35 -3.126054 4 C py + 69 -2.552168 8 N s 87 -2.553289 10 N s + + Vector 50 Occ=0.000000D+00 E= 6.058368D-01 + MO Center= 3.4D-05, -6.5D-05, -3.6D-06, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.423491 1 C pz 41 0.423494 5 C pz + 59 0.423479 7 C pz 77 0.423465 9 C pz + 23 0.403680 3 C pz 32 0.403694 4 C pz + 9 -0.371194 1 C pz 45 -0.371185 5 C pz + 63 -0.371225 7 C pz 81 -0.371211 9 C pz + + Vector 51 Occ=0.000000D+00 E= 6.140547D-01 + MO Center= 7.5D-05, -3.4D-04, -2.9D-06, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.479336 3 C py 35 3.480425 4 C py + 7 -2.990226 1 C px 43 -2.991113 5 C px + 62 2.320247 7 C py 80 2.318420 9 C py + 15 -2.120907 2 N s 51 2.121647 6 N s + 69 2.122745 8 N s 87 -2.120642 10 N s + + Vector 52 Occ=0.000000D+00 E= 6.422923D-01 + MO Center= -2.0D-05, -7.8D-05, -4.9D-06, r^2= 6.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.678917 7 C py 80 -0.678489 9 C py + 24 -0.573741 3 C s 33 -0.574084 4 C s + 15 0.547528 2 N s 51 0.547499 6 N s + 69 0.548559 8 N s 87 0.548123 10 N s + 7 0.506060 1 C px 43 -0.506041 5 C px + + Vector 53 Occ=0.000000D+00 E= 6.753134D-01 + MO Center= 1.9D-05, -3.9D-05, -7.6D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.529877 1 C pz 45 -0.529877 5 C pz + 63 -0.529589 7 C pz 81 0.529534 9 C pz + 5 -0.471882 1 C pz 41 0.471881 5 C pz + 59 0.471628 7 C pz 77 -0.471596 9 C pz + 23 -0.236665 3 C pz 32 0.236614 4 C pz + + Vector 54 Occ=0.000000D+00 E= 6.831411D-01 + MO Center= 6.3D-05, -3.3D-05, -5.5D-06, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.590792 1 C pz 45 -0.590812 5 C pz + 63 0.591020 7 C pz 81 -0.591041 9 C pz + 5 -0.495263 1 C pz 41 0.495271 5 C pz + 59 -0.495468 7 C pz 77 0.495496 9 C pz + 14 -0.137405 2 N pz 50 0.137417 6 N pz + + Vector 55 Occ=0.000000D+00 E= 6.995131D-01 + MO Center= 1.3D-04, -2.6D-04, -5.0D-06, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 1.590791 7 C py 80 1.590833 9 C py + 7 1.476173 1 C px 43 1.475587 5 C px + 15 1.224043 2 N s 51 -1.223818 6 N s + 69 1.223148 8 N s 87 -1.223091 10 N s + 25 0.848999 3 C px 34 0.848303 4 C px + + Vector 56 Occ=0.000000D+00 E= 7.247813D-01 + MO Center= -1.7D-04, 6.5D-04, -4.8D-06, r^2= 8.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.115278 3 C s 33 1.114000 4 C s + 7 1.038587 1 C px 43 1.037197 5 C px + 61 -0.949031 7 C px 79 -0.949587 9 C px + 15 0.897436 2 N s 51 -0.896444 6 N s + 69 -0.897915 8 N s 87 0.898805 10 N s + + Vector 57 Occ=0.000000D+00 E= 7.404414D-01 + MO Center= 7.9D-04, -6.7D-04, -8.3D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.557417 3 C s 33 -1.557811 4 C s + 7 1.510081 1 C px 43 -1.511091 5 C px + 62 1.263206 7 C py 80 -1.263191 9 C py + 15 1.060430 2 N s 51 1.061430 6 N s + 69 1.061524 8 N s 87 1.060938 10 N s + + Vector 58 Occ=0.000000D+00 E= 7.613719D-01 + MO Center= 3.8D-05, 4.7D-05, -8.0D-06, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.521892 1 C pz 45 0.521901 5 C pz + 63 -0.521966 7 C pz 81 -0.521949 9 C pz + 5 -0.422271 1 C pz 41 -0.422272 5 C pz + 59 0.422307 7 C pz 77 0.422317 9 C pz + 14 -0.275593 2 N pz 50 -0.275596 6 N pz + + Vector 59 Occ=0.000000D+00 E= 7.791527D-01 + MO Center= 4.5D-04, -7.8D-04, -4.5D-06, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.420845 3 C px 34 -1.421188 4 C px + 6 1.368644 1 C s 42 1.368985 5 C s + 60 -1.370005 7 C s 78 -1.369691 9 C s + 16 -0.859340 2 N px 52 0.859742 6 N px + 26 0.820765 3 C py 35 -0.820439 4 C py + + Vector 60 Occ=0.000000D+00 E= 7.922438D-01 + MO Center= -7.3D-05, 9.8D-04, -3.8D-06, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.723042 2 N px 52 0.722898 6 N px + 6 -0.632319 1 C s 42 0.631912 5 C s + 60 -0.630838 7 C s 78 0.631591 9 C s + 62 -0.599705 7 C py 71 0.597822 8 N py + 80 -0.600530 9 C py 89 0.598289 10 N py + + Vector 61 Occ=0.000000D+00 E= 7.967857D-01 + MO Center= -1.5D-03, 1.7D-03, -6.6D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.105742 3 C s 33 1.104914 4 C s + 7 -0.685791 1 C px 43 0.685440 5 C px + 16 0.676751 2 N px 52 -0.675499 6 N px + 71 0.594579 8 N py 89 -0.595140 10 N py + 62 -0.572891 7 C py 80 0.573721 9 C py + + Vector 62 Occ=0.000000D+00 E= 8.026539D-01 + MO Center= 3.5D-05, 5.8D-05, -2.2D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.838952 3 C pz 36 0.839085 4 C pz + 23 -0.578203 3 C pz 32 -0.578249 4 C pz + 9 -0.484217 1 C pz 45 -0.484222 5 C pz + 63 -0.484164 7 C pz 81 -0.484084 9 C pz + 14 0.245566 2 N pz 50 0.245557 6 N pz + + Vector 63 Occ=0.000000D+00 E= 8.106115D-01 + MO Center= 1.6D-03, -1.5D-03, -3.7D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.719981 3 C s 33 -1.722017 4 C s + 7 -1.175493 1 C px 43 -1.177208 5 C px + 26 0.942894 3 C py 35 0.943652 4 C py + 62 0.913848 7 C py 80 0.912830 9 C py + 61 0.797189 7 C px 79 0.796672 9 C px + + Vector 64 Occ=0.000000D+00 E= 8.266454D-01 + MO Center= -9.8D-04, 8.3D-04, -5.9D-06, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.988781 1 C px 43 0.988018 5 C px + 62 0.762123 7 C py 80 0.761269 9 C py + 61 0.623414 7 C px 79 0.623309 9 C px + 15 0.566300 2 N s 51 -0.566043 6 N s + 69 0.561343 8 N s 87 -0.561034 10 N s + + Vector 65 Occ=0.000000D+00 E= 8.534126D-01 + MO Center= -3.8D-04, -1.2D-03, -4.9D-06, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.601773 1 C px 43 -0.602360 5 C px + 25 0.583525 3 C px 34 -0.582219 4 C px + 61 -0.487827 7 C px 79 0.485919 9 C px + 17 0.423221 2 N py 53 -0.423394 6 N py + 13 -0.420400 2 N py 49 0.420547 6 N py + + Vector 66 Occ=0.000000D+00 E= 8.687395D-01 + MO Center= 1.6D-04, 3.3D-04, -9.1D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.583352 3 C s 33 -1.582672 4 C s + 26 -1.256838 3 C py 35 -1.257282 4 C py + 62 0.843104 7 C py 80 0.844025 9 C py + 7 -0.764866 1 C px 43 -0.764635 5 C px + 25 0.726456 3 C px 34 0.725998 4 C px + + Vector 67 Occ=0.000000D+00 E= 8.901550D-01 + MO Center= 3.5D-05, -2.1D-05, -7.8D-06, r^2= 8.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.917390 3 C pz 36 -0.917404 4 C pz + 23 -0.441112 3 C pz 32 0.441121 4 C pz + 18 -0.435923 2 N pz 54 0.435963 6 N pz + 72 0.436238 8 N pz 90 -0.436253 10 N pz + 14 0.407579 2 N pz 50 -0.407603 6 N pz + + Vector 68 Occ=0.000000D+00 E= 9.224161D-01 + MO Center= 5.5D-04, -3.6D-04, -5.6D-06, r^2= 9.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.517059 2 N py 53 -0.517575 6 N py + 70 0.447976 8 N px 88 -0.447748 10 N px + 13 -0.432123 2 N py 49 0.432434 6 N py + 26 -0.361311 3 C py 35 0.360380 4 C py + 66 -0.342364 8 N px 84 0.342177 10 N px + + Vector 69 Occ=0.000000D+00 E= 9.229735D-01 + MO Center= 1.9D-04, 6.3D-04, -3.1D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.691815 2 N pz 54 -0.691863 6 N pz + 72 0.691240 8 N pz 90 -0.691587 10 N pz + 14 -0.473067 2 N pz 50 0.473084 6 N pz + 68 -0.472667 8 N pz 86 0.472859 10 N pz + 9 -0.463859 1 C pz 45 0.463926 5 C pz + + Vector 70 Occ=0.000000D+00 E= 9.582677D-01 + MO Center= -3.7D-04, -5.0D-04, -5.1D-06, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.728923 1 C pz 18 -0.730638 2 N pz + 45 0.728938 5 C pz 54 -0.730560 6 N pz + 63 0.728778 7 C pz 72 -0.730444 8 N pz + 81 0.728430 9 C pz 90 -0.730113 10 N pz + 27 -0.663410 3 C pz 36 -0.663884 4 C pz + + Vector 71 Occ=0.000000D+00 E= 9.727330D-01 + MO Center= -5.1D-04, 3.4D-04, -4.5D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.973046 3 C py 35 2.973650 4 C py + 25 -1.714032 3 C px 34 -1.714978 4 C px + 61 1.270361 7 C px 79 1.270015 9 C px + 8 -1.077759 1 C py 44 -1.077460 5 C py + 6 -0.882053 1 C s 42 0.882863 5 C s + + Vector 72 Occ=0.000000D+00 E= 9.872304D-01 + MO Center= 1.7D-04, -4.1D-04, -5.4D-06, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.728637 1 C pz 45 0.728833 5 C pz + 63 -0.729132 7 C pz 81 -0.729004 9 C pz + 18 -0.706745 2 N pz 54 -0.706907 6 N pz + 72 0.707248 8 N pz 90 0.707059 10 N pz + 14 0.408612 2 N pz 50 0.408697 6 N pz + + Vector 73 Occ=0.000000D+00 E= 1.024696D+00 + MO Center= -8.6D-06, -7.3D-04, -4.5D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.030712 3 C px 34 1.031591 4 C px + 8 -0.901509 1 C py 44 -0.901309 5 C py + 62 0.804856 7 C py 80 0.805249 9 C py + 17 0.744012 2 N py 53 0.743906 6 N py + 70 0.638289 8 N px 88 0.638004 10 N px + + Vector 74 Occ=0.000000D+00 E= 1.052161D+00 + MO Center= 6.3D-04, 7.1D-04, -6.0D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.901284 3 C s 33 3.900042 4 C s + 26 2.280789 3 C py 35 -2.282683 4 C py + 6 -1.515152 1 C s 42 -1.515023 5 C s + 60 -1.509920 7 C s 78 -1.509329 9 C s + 25 -1.320646 3 C px 34 1.320776 4 C px + + Vector 75 Occ=0.000000D+00 E= 1.063785D+00 + MO Center= -1.6D-04, 2.6D-04, -3.1D-06, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 2.240893 3 C pz 36 -2.240623 4 C pz + 9 -1.195438 1 C pz 45 1.195197 5 C pz + 63 1.195672 7 C pz 81 -1.195891 9 C pz + 18 0.712267 2 N pz 54 -0.712093 6 N pz + 72 -0.712453 8 N pz 90 0.712602 10 N pz + + Vector 76 Occ=0.000000D+00 E= 1.081274D+00 + MO Center= -3.8D-04, 3.9D-04, -5.9D-06, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.368105 1 C s 42 1.367972 5 C s + 60 -1.373916 7 C s 78 -1.373878 9 C s + 25 0.978264 3 C px 34 -0.978483 4 C px + 7 0.696897 1 C px 43 -0.696923 5 C px + 62 -0.687928 7 C py 80 0.687573 9 C py + + Vector 77 Occ=0.000000D+00 E= 1.132085D+00 + MO Center= -1.1D-04, 2.2D-04, -5.4D-06, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.936789 3 C px 34 -1.935853 4 C px + 8 -1.475464 1 C py 44 1.474849 5 C py + 62 -1.256216 7 C py 80 1.256434 9 C py + 60 -1.214221 7 C s 78 -1.215874 9 C s + 6 1.199811 1 C s 42 1.198970 5 C s + + Vector 78 Occ=0.000000D+00 E= 1.152960D+00 + MO Center= 5.0D-03, 2.4D-03, -6.0D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.175082 4 C px 25 1.164495 3 C px + 42 -1.068703 5 C s 6 1.047882 1 C s + 78 -1.049830 9 C s 60 1.033137 7 C s + 26 0.652862 3 C py 35 0.641105 4 C py + 21 -0.574605 3 C px 30 -0.575745 4 C px + + Vector 79 Occ=0.000000D+00 E= 1.154985D+00 + MO Center= -2.4D-03, -8.0D-03, -6.6D-06, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 4.922184 3 C s 33 4.910340 4 C s + 6 -1.995835 1 C s 42 -1.993897 5 C s + 60 -1.994477 7 C s 78 -1.977321 9 C s + 7 -1.528223 1 C px 43 1.527698 5 C px + 20 -1.449783 3 C s 29 -1.451453 4 C s + + Vector 80 Occ=0.000000D+00 E= 1.161270D+00 + MO Center= -2.1D-03, 4.1D-03, -2.7D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.876678 3 C py 35 2.867437 4 C py + 33 1.667357 4 C s 25 -1.650560 3 C px + 34 -1.643585 4 C px 24 -1.630614 3 C s + 78 -1.161158 9 C s 6 -1.145343 1 C s + 60 1.147080 7 C s 42 1.130020 5 C s + + Vector 81 Occ=0.000000D+00 E= 1.194618D+00 + MO Center= -7.1D-04, 8.8D-04, -6.0D-06, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.853840 3 C s 33 1.853125 4 C s + 62 -1.255742 7 C py 80 1.255632 9 C py + 7 -1.211341 1 C px 43 1.211473 5 C px + 15 -0.790137 2 N s 51 -0.789698 6 N s + 69 -0.789398 8 N s 87 -0.789333 10 N s + + Vector 82 Occ=0.000000D+00 E= 1.314342D+00 + MO Center= 7.8D-04, 2.9D-04, -9.3D-06, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.748042 3 C s 33 -5.748755 4 C s + 26 -5.199543 3 C py 35 -5.200310 4 C py + 25 2.995575 3 C px 34 2.994011 4 C px + 20 -1.374107 3 C s 29 1.374565 4 C s + 60 -1.270763 7 C s 78 1.272058 9 C s + + Vector 83 Occ=0.000000D+00 E= 1.357468D+00 + MO Center= -6.5D-04, -5.1D-04, -4.0D-06, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.790924 3 C px 34 -1.794726 4 C px + 26 1.039693 3 C py 35 -1.033824 4 C py + 2 0.711297 1 C s 38 0.711052 5 C s + 56 -0.710599 7 C s 74 -0.710366 9 C s + 21 -0.463487 3 C px 30 0.463884 4 C px + + Vector 84 Occ=0.000000D+00 E= 1.484991D+00 + MO Center= 1.7D-04, -2.6D-04, -7.2D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.529789 1 C s 42 -3.530835 5 C s + 60 3.527878 7 C s 78 -3.526379 9 C s + 25 2.555617 3 C px 34 2.557014 4 C px + 7 2.066917 1 C px 43 2.067559 5 C px + 62 1.860889 7 C py 80 1.859984 9 C py + + Vector 85 Occ=0.000000D+00 E= 1.613326D+00 + MO Center= -3.1D-04, 2.3D-04, -6.6D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 7.635987 3 C s 33 -7.638124 4 C s + 6 -3.849744 1 C s 42 3.846149 5 C s + 60 3.848006 7 C s 78 -3.845881 9 C s + 7 -2.156140 1 C px 43 -2.155277 5 C px + 62 2.050752 7 C py 80 2.046487 9 C py + + Vector 86 Occ=0.000000D+00 E= 1.684840D+00 + MO Center= 1.5D-04, 3.1D-04, -9.8D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 11.670780 3 C px 34 -11.669552 4 C px + 6 8.447514 1 C s 42 8.447219 5 C s + 60 -8.456543 7 C s 78 -8.458216 9 C s + 26 6.737298 3 C py 35 -6.737853 4 C py + 7 5.194012 1 C px 43 -5.194950 5 C px + + Vector 87 Occ=0.000000D+00 E= 1.761835D+00 + MO Center= 1.6D-04, -2.6D-04, -4.2D-06, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.967112 2 N s 51 4.967533 6 N s + 69 4.972666 8 N s 87 4.972622 10 N s + 24 -4.300913 3 C s 33 -4.294760 4 C s + 7 3.839937 1 C px 43 -3.839457 5 C px + 62 3.405863 7 C py 80 -3.407803 9 C py + + Vector 88 Occ=0.000000D+00 E= 1.884450D+00 + MO Center= 5.7D-04, -1.1D-03, -5.0D-06, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 5.749750 1 C px 43 5.751002 5 C px + 15 5.719196 2 N s 51 -5.722366 6 N s + 69 5.701156 8 N s 87 -5.697592 10 N s + 62 5.234685 7 C py 80 5.233777 9 C py + 25 3.311023 3 C px 34 3.307938 4 C px + + Vector 89 Occ=0.000000D+00 E= 1.968167D+00 + MO Center= 4.0D-04, 1.6D-05, -4.9D-06, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 8.825737 3 C s 33 -8.827736 4 C s + 7 -6.922424 1 C px 43 -6.925328 5 C px + 15 -6.529475 2 N s 51 6.531440 6 N s + 69 6.550632 8 N s 87 -6.550973 10 N s + 62 5.994734 7 C py 80 5.996443 9 C py + + Vector 90 Occ=0.000000D+00 E= 1.979654D+00 + MO Center= -9.9D-04, 9.4D-04, -4.5D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 7.673029 1 C px 43 -7.666898 5 C px + 25 7.240842 3 C px 34 -7.234629 4 C px + 62 -6.887165 7 C py 80 6.891707 9 C py + 15 6.751876 2 N s 51 6.746098 6 N s + 69 -6.746150 8 N s 87 -6.749495 10 N s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.421431D+01 + MO Center= 1.9D+00, 9.4D-01, 4.2D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.721440 6 N s 82 -0.668647 10 N s + 10 0.140093 2 N s 64 -0.063129 8 N s + 51 -0.039689 6 N s 87 0.037401 10 N s + 43 0.032084 5 C px 80 -0.027025 9 C py + 47 0.025016 6 N s + + Vector 2 Occ=1.000000D+00 E=-1.421430D+01 + MO Center= -2.4D+00, 4.1D-01, 2.5D-05, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.931281 2 N s 46 -0.246646 6 N s + 64 -0.246449 8 N s 15 -0.048533 2 N s + 82 -0.047735 10 N s 7 -0.037407 1 C px + 11 0.032028 2 N s + + Vector 3 Occ=1.000000D+00 E=-1.421429D+01 + MO Center= 1.6D+00, 1.2D+00, 6.1D-05, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.732313 10 N s 46 0.632770 6 N s + 64 -0.169184 8 N s 10 0.160372 2 N s + 87 -0.034017 10 N s 51 -0.028698 6 N s + + Vector 4 Occ=1.000000D+00 E=-1.421426D+01 + MO Center= -9.8D-01, -2.6D+00, -1.4D-04, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 64 0.947496 8 N s 10 0.280115 2 N s + 46 0.096881 6 N s 82 0.073782 10 N s + 69 -0.046512 8 N s 65 0.032305 8 N s + 62 -0.030233 7 C py + + Vector 5 Occ=1.000000D+00 E=-1.012022D+01 + MO Center= 5.2D-03, -9.0D-03, -7.5D-06, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.708568 4 C s 19 0.698461 3 C s + + Vector 6 Occ=1.000000D+00 E=-1.011991D+01 + MO Center= -5.2D-03, 9.0D-03, -6.3D-06, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.708681 3 C s 28 -0.698576 4 C s + 24 -0.034235 3 C s 33 0.033961 4 C s + 20 0.027096 3 C s 29 -0.026749 4 C s + + Vector 7 Occ=1.000000D+00 E=-1.010947D+01 + MO Center= -2.8D-02, -2.7D-01, -2.2D-05, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.558848 7 C s 37 -0.506761 5 C s + 1 -0.498142 1 C s 73 0.416669 9 C s + 34 -0.035440 4 C px 25 0.034228 3 C px + 43 -0.028377 5 C px 62 -0.028398 7 C py + 7 0.028148 1 C px 60 -0.027647 7 C s + + Vector 8 Occ=1.000000D+00 E=-1.010945D+01 + MO Center= -1.7D-01, 1.2D-01, 1.1D-06, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.630231 1 C s 37 -0.547578 5 C s + 73 -0.401127 9 C s 55 0.364307 7 C s + 7 -0.025708 1 C px + + Vector 9 Occ=1.000000D+00 E=-1.010943D+01 + MO Center= 1.7D-01, 4.9D-02, -2.2D-06, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.609740 9 C s 55 0.561390 7 C s + 37 0.441240 5 C s 1 -0.328936 1 C s + 33 0.035315 4 C s 24 -0.034318 3 C s + + Vector 10 Occ=1.000000D+00 E=-1.010935D+01 + MO Center= 2.1D-02, 1.0D-01, 5.1D-07, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.532751 9 C s 1 0.486401 1 C s + 37 0.488653 5 C s 55 0.479513 7 C s + + Vector 11 Occ=1.000000D+00 E=-8.056048D-01 + MO Center= 9.6D-05, -9.0D-05, -5.0D-06, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.165970 2 N s 47 0.165988 6 N s + 65 0.165796 8 N s 83 0.165791 10 N s + 2 0.160277 1 C s 15 0.160206 2 N s + 38 0.160293 5 C s 51 0.160222 6 N s + 56 0.160160 7 C s 69 0.160021 8 N s + + Vector 12 Occ=1.000000D+00 E=-7.974581D-01 + MO Center= 1.9D-04, 2.7D-04, -4.9D-06, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.180121 2 N s 47 -0.180140 6 N s + 65 -0.179495 8 N s 83 0.179545 10 N s + 15 0.173251 2 N s 51 -0.173267 6 N s + 69 -0.172672 8 N s 87 0.172717 10 N s + 2 0.154623 1 C s 38 -0.154636 5 C s + + Vector 13 Occ=1.000000D+00 E=-7.933701D-01 + MO Center= 1.8D-04, -3.9D-04, -4.8D-06, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.184854 2 N s 47 -0.184896 6 N s + 65 0.185472 8 N s 83 -0.185428 10 N s + 15 0.177054 2 N s 51 -0.177093 6 N s + 69 0.177671 8 N s 87 -0.177632 10 N s + 2 0.144075 1 C s 38 -0.144105 5 C s + + Vector 14 Occ=1.000000D+00 E=-7.911513D-01 + MO Center= -4.9D-04, 2.3D-04, -4.8D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.187512 2 N s 47 0.187436 6 N s + 65 -0.187620 8 N s 83 -0.187638 10 N s + 15 0.164461 2 N s 51 0.164395 6 N s + 69 -0.164500 8 N s 87 -0.164506 10 N s + 2 0.145728 1 C s 38 0.145664 5 C s + + Vector 15 Occ=1.000000D+00 E=-7.030480D-01 + MO Center= 3.7D-05, -5.5D-05, -6.1D-06, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.273241 3 C s 29 0.273248 4 C s + 3 0.154972 1 C px 39 -0.154978 5 C px + 58 0.139128 7 C py 76 -0.139126 9 C py + 19 -0.135117 3 C s 28 -0.135120 4 C s + 24 0.125448 3 C s 33 0.125444 4 C s + + Vector 16 Occ=1.000000D+00 E=-6.064942D-01 + MO Center= 3.2D-05, -5.6D-05, -6.1D-06, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.231931 3 C s 29 -0.231914 4 C s + 3 0.177737 1 C px 39 0.177736 5 C px + 58 -0.146565 7 C py 76 -0.146562 9 C py + 22 0.126507 3 C py 31 0.126541 4 C py + 24 0.118540 3 C s 33 -0.118511 4 C s + + Vector 17 Occ=1.000000D+00 E=-4.862252D-01 + MO Center= -6.3D-05, 1.2D-04, -6.3D-06, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.250300 3 C px 30 0.250249 4 C px + 3 -0.170259 1 C px 39 -0.170220 5 C px + 58 -0.170356 7 C py 76 -0.170378 9 C py + 22 0.144385 3 C py 31 0.144382 4 C py + 2 -0.127839 1 C s 38 0.127812 5 C s + + Vector 18 Occ=1.000000D+00 E=-4.087935D-01 + MO Center= -3.2D-06, 5.5D-05, -6.4D-06, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.335876 3 C py 31 -0.335858 4 C py + 21 -0.164981 3 C px 30 0.164988 4 C px + 57 0.136574 7 C px 75 -0.136580 9 C px + 60 0.115366 7 C s 78 0.115380 9 C s + 56 0.099273 7 C s 74 0.099277 9 C s + + Vector 19 Occ=1.000000D+00 E=-4.083952D-01 + MO Center= 1.3D-04, -1.7D-04, -6.3D-06, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 -0.260457 3 C px 30 0.260495 4 C px + 6 0.249175 1 C s 42 0.249192 5 C s + 60 -0.232576 7 C s 78 -0.232555 9 C s + 3 0.197401 1 C px 39 -0.197430 5 C px + 58 -0.176478 7 C py 76 0.176440 9 C py + + Vector 20 Occ=1.000000D+00 E=-2.861833D-01 + MO Center= 3.3D-05, -4.8D-05, -5.6D-06, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.239631 3 C pz 32 0.239635 4 C pz + 5 0.194213 1 C pz 41 0.194218 5 C pz + 59 0.194235 7 C pz 77 0.194224 9 C pz + 14 0.128903 2 N pz 50 0.128907 6 N pz + 68 0.128894 8 N pz 86 0.128893 10 N pz + + Vector 21 Occ=1.000000D+00 E=-2.432194D-01 + MO Center= 1.3D-05, 3.6D-05, -5.2D-06, r^2= 6.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.223068 1 C pz 41 -0.223066 5 C pz + 59 -0.223058 7 C pz 77 0.223058 9 C pz + 14 0.187462 2 N pz 50 -0.187462 6 N pz + 68 -0.187417 8 N pz 86 0.187431 10 N pz + 9 0.131256 1 C pz 45 -0.131257 5 C pz + + Vector 22 Occ=1.000000D+00 E=-2.386298D-01 + MO Center= 1.9D-04, 5.6D-03, -3.8D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 0.224351 8 N py 85 -0.225162 10 N py + 15 -0.198872 2 N s 51 -0.198733 6 N s + 69 -0.198391 8 N s 87 -0.199089 10 N s + 12 0.196678 2 N px 48 -0.196573 6 N px + 24 -0.150292 3 C s 33 -0.149883 4 C s + + Vector 23 Occ=1.000000D+00 E=-2.341239D-01 + MO Center= 4.7D-03, -2.7D-03, -4.5D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 67 -0.229975 8 N py 85 -0.229761 10 N py + 12 0.226159 2 N px 48 0.226908 6 N px + 24 -0.211203 3 C s 33 0.211610 4 C s + 15 -0.176952 2 N s 51 0.177578 6 N s + 69 0.175232 8 N s 87 -0.175014 10 N s + + Vector 24 Occ=1.000000D+00 E=-2.331379D-01 + MO Center= -3.0D-03, 4.0D-05, -4.0D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.225743 2 N px 48 0.225248 6 N px + 66 0.169304 8 N px 84 0.169342 10 N px + 67 0.166161 8 N py 85 0.166032 10 N py + 69 -0.156245 8 N s 87 0.155993 10 N s + 15 -0.154174 2 N s 51 0.153793 6 N s + + Vector 25 Occ=1.000000D+00 E=-2.264338D-01 + MO Center= -1.7D-03, -2.3D-03, -3.9D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.241570 2 N px 48 -0.241408 6 N px + 67 -0.196352 8 N py 85 0.196100 10 N py + 15 -0.165891 2 N s 51 -0.165754 6 N s + 69 0.166027 8 N s 87 0.165710 10 N s + 25 0.162650 3 C px 34 -0.162591 4 C px + + Vector 26 Occ=1.000000D+00 E=-2.253449D-01 + MO Center= 2.9D-04, -5.7D-04, -4.7D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 -0.217468 8 N px 84 -0.217400 10 N px + 4 0.213875 1 C py 40 0.213938 5 C py + 13 0.205406 2 N py 49 0.205478 6 N py + 57 -0.161283 7 C px 75 -0.161255 9 C px + 58 0.148687 7 C py 76 0.148590 9 C py + + Vector 27 Occ=1.000000D+00 E=-2.154681D-01 + MO Center= -1.6D-04, 3.4D-04, -4.0D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.220647 2 N pz 50 -0.220606 6 N pz + 68 0.220581 8 N pz 86 -0.220639 10 N pz + 5 0.219106 1 C pz 41 -0.219061 5 C pz + 59 0.219092 7 C pz 77 -0.219133 9 C pz + 9 0.131861 1 C pz 45 -0.131838 5 C pz + + Vector 28 Occ=1.000000D+00 E=-2.125196D-01 + MO Center= -6.2D-04, 4.5D-04, -5.7D-06, r^2= 7.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.218584 2 N py 49 0.218413 6 N py + 57 0.211676 7 C px 75 0.211743 9 C px + 4 0.189606 1 C py 40 0.189439 5 C py + 67 -0.178048 8 N py 85 -0.177886 10 N py + 66 0.149601 8 N px 84 0.149893 10 N px + + Vector 29 Occ=1.000000D+00 E=-2.107809D-01 + MO Center= -4.5D-04, 5.0D-04, -4.9D-06, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 66 0.225018 8 N px 84 -0.225089 10 N px + 13 0.181299 2 N py 49 -0.181209 6 N py + 58 -0.170587 7 C py 76 0.170632 9 C py + 4 0.163796 1 C py 40 -0.163697 5 C py + 22 -0.146401 3 C py 31 0.146408 4 C py + + Vector 30 Occ=1.000000D+00 E=-2.097797D-01 + MO Center= 1.8D-04, -3.3D-04, -5.2D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.225342 2 N pz 50 0.225387 6 N pz + 68 -0.225324 8 N pz 86 -0.225284 10 N pz + 5 0.220884 1 C pz 41 0.220925 5 C pz + 59 -0.220919 7 C pz 77 -0.220862 9 C pz + 18 0.130899 2 N pz 54 0.130925 6 N pz + + Vector 31 Occ=1.000000D+00 E=-2.007735D-01 + MO Center= 4.6D-04, -9.7D-04, -4.9D-06, r^2= 7.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -0.263534 3 C px 34 0.263523 4 C px + 13 0.240880 2 N py 49 -0.240990 6 N py + 4 0.207785 1 C py 40 -0.207869 5 C py + 57 -0.208232 7 C px 75 0.208097 9 C px + 62 0.205264 7 C py 80 -0.205098 9 C py + + Vector 32 Occ=1.000000D+00 E=-1.131867D-01 + MO Center= -4.3D-05, 3.7D-05, -5.9D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.296247 3 C pz 32 0.296242 4 C pz + 27 0.242754 3 C pz 36 0.242753 4 C pz + 14 -0.221770 2 N pz 50 -0.221760 6 N pz + 68 -0.221815 8 N pz 86 -0.221824 10 N pz + 18 -0.157948 2 N pz 54 -0.157942 6 N pz + + Vector 33 Occ=0.000000D+00 E= 3.084400D-02 + MO Center= 2.7D-05, -1.6D-05, -5.6D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.339487 3 C pz 36 -0.339491 4 C pz + 23 0.308894 3 C pz 32 -0.308904 4 C pz + 14 -0.223932 2 N pz 50 0.223941 6 N pz + 68 0.224019 8 N pz 86 -0.224019 10 N pz + 18 -0.206742 2 N pz 54 0.206754 6 N pz + + Vector 34 Occ=0.000000D+00 E= 1.288437D-01 + MO Center= -9.1D-03, 1.6D-02, -4.2D-06, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.617346 3 C py 35 0.615499 4 C py + 33 0.391930 4 C s 24 -0.385810 3 C s + 25 -0.355592 3 C px 34 -0.354710 4 C px + 80 0.277707 9 C py 62 0.275461 7 C py + 17 -0.249947 2 N py 53 -0.246788 6 N py + + Vector 35 Occ=0.000000D+00 E= 1.302066D-01 + MO Center= 9.8D-03, -1.6D-02, -6.2D-06, r^2= 6.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.497935 3 C s 33 0.492897 4 C s + 6 -0.370801 1 C s 42 -0.371655 5 C s + 60 -0.371655 7 C s 78 -0.370871 9 C s + 53 0.265270 6 N py 17 -0.262142 2 N py + 49 0.243990 6 N py 13 -0.240978 2 N py + + Vector 36 Occ=0.000000D+00 E= 1.648613D-01 + MO Center= -4.8D-04, -4.6D-04, -9.1D-06, r^2= 6.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.368186 7 C px 79 0.368115 9 C px + 25 0.352028 3 C px 34 0.352085 4 C px + 7 0.345603 1 C px 43 0.345711 5 C px + 6 0.321582 1 C s 42 -0.321615 5 C s + 60 0.320045 7 C s 78 -0.319772 9 C s + + Vector 37 Occ=0.000000D+00 E= 1.677671D-01 + MO Center= -3.8D-04, 9.5D-04, -7.7D-07, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.326321 1 C pz 45 -0.326183 5 C pz + 63 0.326001 7 C pz 81 -0.326222 9 C pz + 18 -0.311116 2 N pz 54 0.310967 6 N pz + 72 -0.310845 8 N pz 90 0.311042 10 N pz + 14 -0.241603 2 N pz 50 0.241483 6 N pz + + Vector 38 Occ=0.000000D+00 E= 1.862943D-01 + MO Center= 5.2D-04, -9.0D-04, -5.7D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.310135 1 C pz 45 0.310338 5 C pz + 63 -0.310223 7 C pz 81 -0.310039 9 C pz + 18 -0.304172 2 N pz 54 -0.304358 6 N pz + 72 0.304287 8 N pz 90 0.304094 10 N pz + 5 0.274216 1 C pz 41 0.274375 5 C pz + + Vector 39 Occ=0.000000D+00 E= 2.152904D-01 + MO Center= 6.7D-05, 8.7D-05, -4.6D-06, r^2= 7.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 0.316783 1 C py 40 -0.316820 5 C py + 61 -0.312761 7 C px 79 0.313165 9 C px + 8 0.299539 1 C py 44 -0.299426 5 C py + 57 -0.299911 7 C px 75 0.299955 9 C px + 17 -0.290121 2 N py 53 0.290070 6 N py + + Vector 40 Occ=0.000000D+00 E= 2.396196D-01 + MO Center= -1.1D-04, -1.5D-04, -6.6D-06, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.391413 1 C pz 45 0.391397 5 C pz + 63 0.391537 7 C pz 81 0.391478 9 C pz + 18 -0.294451 2 N pz 72 -0.294557 8 N pz + 27 -0.293083 3 C pz 36 -0.293111 4 C pz + 54 -0.294426 6 N pz 90 -0.294497 10 N pz + + Vector 41 Occ=0.000000D+00 E= 2.953275D-01 + MO Center= 6.4D-04, -1.0D-03, -4.7D-06, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.473617 1 C s 42 1.475004 5 C s + 60 1.474142 7 C s 78 1.473041 9 C s + 15 -1.252507 2 N s 51 -1.253338 6 N s + 69 -1.254487 8 N s 87 -1.253422 10 N s + 7 -0.826765 1 C px 43 0.827149 5 C px + + Vector 42 Occ=0.000000D+00 E= 3.097203D-01 + MO Center= -4.8D-04, 1.2D-03, -1.6D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -1.358312 7 C s 78 1.359646 9 C s + 6 1.299356 1 C s 42 -1.298159 5 C s + 69 1.294047 8 N s 87 -1.295598 10 N s + 15 -1.235517 2 N s 51 1.234724 6 N s + 7 -0.905196 1 C px 43 -0.904801 5 C px + + Vector 43 Occ=0.000000D+00 E= 3.110944D-01 + MO Center= -2.9D-04, 1.8D-04, -6.0D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 -1.326492 2 N s 51 1.326006 6 N s + 6 1.315999 1 C s 42 -1.315685 5 C s + 69 -1.267192 8 N s 87 1.267448 10 N s + 60 1.253968 7 C s 78 -1.253950 9 C s + 7 -1.035904 1 C px 43 -1.035465 5 C px + + Vector 44 Occ=0.000000D+00 E= 3.415251D-01 + MO Center= -4.4D-05, 2.8D-06, 3.9D-06, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.607686 3 C pz 36 -0.607676 4 C pz + 23 0.434000 3 C pz 32 -0.433977 4 C pz + 9 -0.410565 1 C pz 45 0.410537 5 C pz + 63 0.410727 7 C pz 81 -0.410723 9 C pz + 5 -0.256498 1 C pz 41 0.256475 5 C pz + + Vector 45 Occ=0.000000D+00 E= 4.213065D-01 + MO Center= 1.7D-05, -3.9D-04, -3.6D-06, r^2= 7.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.605343 1 C px 43 -2.605546 5 C px + 62 -2.355516 7 C py 80 2.355308 9 C py + 15 2.321456 2 N s 51 2.321662 6 N s + 69 -2.324955 8 N s 87 -2.324312 10 N s + 25 1.949419 3 C px 34 -1.949106 4 C px + + Vector 46 Occ=0.000000D+00 E= 4.906816D-01 + MO Center= -4.4D-05, 2.1D-05, -6.4D-06, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.760006 1 C px 43 2.759036 5 C px + 62 2.544233 7 C py 80 2.545031 9 C py + 15 2.155913 2 N s 51 -2.155331 6 N s + 69 2.159454 8 N s 87 -2.160118 10 N s + 25 1.936555 3 C px 34 1.935387 4 C px + + Vector 47 Occ=0.000000D+00 E= 5.066615D-01 + MO Center= 1.9D-04, -2.0D-04, -4.7D-06, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.011569 3 C s 33 -5.013394 4 C s + 7 -2.118446 1 C px 43 -2.119894 5 C px + 62 2.063127 7 C py 80 2.063147 9 C py + 15 -1.852607 2 N s 51 1.853507 6 N s + 69 1.849544 8 N s 87 -1.849440 10 N s + + Vector 48 Occ=0.000000D+00 E= 5.249945D-01 + MO Center= -4.7D-05, 4.0D-04, -7.2D-06, r^2= 6.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 4.828086 3 C s 33 4.825887 4 C s + 7 -2.817890 1 C px 43 2.817463 5 C px + 62 -2.270218 7 C py 80 2.271069 9 C py + 15 -2.237701 2 N s 51 -2.237288 6 N s + 69 -2.233384 8 N s 87 -2.233809 10 N s + + Vector 49 Occ=0.000000D+00 E= 6.044990D-01 + MO Center= -6.8D-05, 1.3D-04, -3.0D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 5.416121 3 C px 34 -5.414599 4 C px + 7 4.405104 1 C px 43 -4.403929 5 C px + 62 -4.163635 7 C py 80 4.164857 9 C py + 26 3.125739 3 C py 35 -3.125790 4 C py + 6 2.549850 1 C s 15 2.539449 2 N s + + Vector 50 Occ=0.000000D+00 E= 6.106850D-01 + MO Center= 4.4D-05, -7.1D-05, -3.5D-06, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.430676 1 C pz 41 0.430684 5 C pz + 59 0.430668 7 C pz 77 0.430653 9 C pz + 9 -0.408460 1 C pz 45 -0.408458 5 C pz + 63 -0.408502 7 C pz 81 -0.408483 9 C pz + 23 0.383952 3 C pz 32 0.383965 4 C pz + + Vector 51 Occ=0.000000D+00 E= 6.185993D-01 + MO Center= 8.8D-05, -3.3D-04, -3.0D-06, r^2= 6.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.506900 3 C py 35 3.507948 4 C py + 7 -2.964906 1 C px 43 -2.965878 5 C px + 62 2.292109 7 C py 80 2.290328 9 C py + 15 -2.097539 2 N s 51 2.098335 6 N s + 69 2.099367 8 N s 87 -2.097285 10 N s + + Vector 52 Occ=0.000000D+00 E= 6.414901D-01 + MO Center= -1.8D-05, -8.1D-05, -4.8D-06, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.716684 7 C py 80 -0.716256 9 C py + 24 -0.649652 3 C s 33 -0.649982 4 C s + 15 0.580786 2 N s 51 0.580766 6 N s + 69 0.582081 8 N s 87 0.581640 10 N s + 7 0.550240 1 C px 43 -0.550234 5 C px + + Vector 53 Occ=0.000000D+00 E= 6.771050D-01 + MO Center= 1.5D-05, -3.6D-05, -7.5D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.564092 1 C pz 45 -0.564087 5 C pz + 63 -0.563511 7 C pz 81 0.563459 9 C pz + 5 -0.471103 1 C pz 41 0.471098 5 C pz + 59 0.470593 7 C pz 77 -0.470564 9 C pz + 23 -0.229356 3 C pz 32 0.229301 4 C pz + + Vector 54 Occ=0.000000D+00 E= 6.818562D-01 + MO Center= 5.5D-05, -3.0D-05, -5.4D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.600564 1 C pz 45 -0.600580 5 C pz + 63 0.601114 7 C pz 81 -0.601134 9 C pz + 5 -0.496139 1 C pz 41 0.496143 5 C pz + 59 -0.496585 7 C pz 77 0.496612 9 C pz + 14 -0.131337 2 N pz 50 0.131347 6 N pz + + Vector 55 Occ=0.000000D+00 E= 6.997438D-01 + MO Center= 1.3D-04, -2.6D-04, -5.0D-06, r^2= 8.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 1.620587 7 C py 80 1.620667 9 C py + 7 1.504931 1 C px 43 1.504349 5 C px + 15 1.245735 2 N s 51 -1.245514 6 N s + 69 1.244805 8 N s 87 -1.244782 10 N s + 25 0.873519 3 C px 34 0.872809 4 C px + + Vector 56 Occ=0.000000D+00 E= 7.250180D-01 + MO Center= -1.1D-04, 5.5D-04, -4.9D-06, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.170076 3 C s 33 -1.168945 4 C s + 7 -1.059864 1 C px 43 -1.058654 5 C px + 61 0.961232 7 C px 79 0.961694 9 C px + 15 -0.915110 2 N s 51 0.914249 6 N s + 69 0.915815 8 N s 87 -0.916572 10 N s + + Vector 57 Occ=0.000000D+00 E= 7.429419D-01 + MO Center= 7.2D-04, -5.7D-04, -8.0D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.624959 3 C s 33 -1.625254 4 C s + 7 1.530805 1 C px 43 -1.531688 5 C px + 62 1.277875 7 C py 80 -1.277923 9 C py + 15 1.070753 2 N s 51 1.071645 6 N s + 69 1.071717 8 N s 87 1.071221 10 N s + + Vector 58 Occ=0.000000D+00 E= 7.637409D-01 + MO Center= 4.5D-05, 3.3D-05, -8.2D-06, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.546143 1 C pz 45 0.546158 5 C pz + 63 -0.546209 7 C pz 81 -0.546191 9 C pz + 5 -0.429504 1 C pz 41 -0.429508 5 C pz + 59 0.429530 7 C pz 77 0.429540 9 C pz + 14 -0.266704 2 N pz 50 -0.266707 6 N pz + + Vector 59 Occ=0.000000D+00 E= 7.806686D-01 + MO Center= 4.5D-04, -7.5D-04, -4.3D-06, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.378103 3 C px 34 -1.378432 4 C px + 6 1.350000 1 C s 42 1.350334 5 C s + 60 -1.351259 7 C s 78 -1.350947 9 C s + 16 -0.865912 2 N px 52 0.866312 6 N px + 26 0.795998 3 C py 35 -0.795676 4 C py + + Vector 60 Occ=0.000000D+00 E= 7.934199D-01 + MO Center= 5.3D-05, 1.0D-03, -3.9D-06, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.728370 2 N px 52 0.728276 6 N px + 6 -0.631156 1 C s 42 0.630813 5 C s + 60 -0.629692 7 C s 78 0.630450 9 C s + 71 0.605011 8 N py 89 0.605510 10 N py + 62 -0.588709 7 C py 80 -0.589532 9 C py + + Vector 61 Occ=0.000000D+00 E= 7.979244D-01 + MO Center= -1.7D-03, 1.7D-03, -5.2D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.105634 3 C s 33 1.104775 4 C s + 7 -0.679576 1 C px 16 0.680768 2 N px + 43 0.679167 5 C px 52 -0.679453 6 N px + 71 0.597961 8 N py 89 -0.598498 10 N py + 62 -0.566294 7 C py 80 0.567091 9 C py + + Vector 62 Occ=0.000000D+00 E= 8.115028D-01 + MO Center= 1.5D-03, -1.5D-03, -4.2D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.703195 3 C s 33 -1.705281 4 C s + 7 -1.161389 1 C px 43 -1.163111 5 C px + 26 0.931280 3 C py 35 0.932075 4 C py + 62 0.901242 7 C py 80 0.900199 9 C py + 61 0.788646 7 C px 79 0.788113 9 C px + + Vector 63 Occ=0.000000D+00 E= 8.158456D-01 + MO Center= 3.0D-05, 6.8D-05, -4.1D-06, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.849473 3 C pz 36 0.849594 4 C pz + 23 -0.604236 3 C pz 32 -0.604280 4 C pz + 9 -0.474895 1 C pz 45 -0.474897 5 C pz + 63 -0.474891 7 C pz 81 -0.474817 9 C pz + 14 0.239999 2 N pz 50 0.239985 6 N pz + + Vector 64 Occ=0.000000D+00 E= 8.290480D-01 + MO Center= -9.8D-04, 8.5D-04, -5.8D-06, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.989854 1 C px 43 0.989084 5 C px + 62 0.762688 7 C py 80 0.761850 9 C py + 61 0.627333 7 C px 79 0.627255 9 C px + 15 0.573552 2 N s 51 -0.573289 6 N s + 69 0.568948 8 N s 87 -0.568642 10 N s + + Vector 65 Occ=0.000000D+00 E= 8.555723D-01 + MO Center= -3.1D-04, -1.2D-03, -4.9D-06, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.599247 1 C px 43 -0.599864 5 C px + 25 0.571420 3 C px 34 -0.570151 4 C px + 61 -0.496417 7 C px 79 0.494504 9 C px + 13 -0.419658 2 N py 49 0.419827 6 N py + 17 0.416486 2 N py 53 -0.416673 6 N py + + Vector 66 Occ=0.000000D+00 E= 8.735930D-01 + MO Center= 1.3D-04, 3.0D-04, -6.8D-06, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.629423 3 C s 33 -1.628802 4 C s + 26 -1.226858 3 C py 35 -1.227285 4 C py + 62 0.849790 7 C py 80 0.850694 9 C py + 7 -0.778550 1 C px 43 -0.778360 5 C px + 25 0.709118 3 C px 34 0.708635 4 C px + + Vector 67 Occ=0.000000D+00 E= 9.064697D-01 + MO Center= 5.7D-05, -3.5D-05, -9.9D-06, r^2= 8.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.857289 3 C pz 36 -0.857311 4 C pz + 18 -0.450437 2 N pz 54 0.450486 6 N pz + 72 0.450513 8 N pz 90 -0.450525 10 N pz + 23 -0.436444 3 C pz 32 0.436460 4 C pz + 14 0.415153 2 N pz 50 -0.415186 6 N pz + + Vector 68 Occ=0.000000D+00 E= 9.255851D-01 + MO Center= 5.4D-04, -3.6D-04, -5.2D-06, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.519905 2 N py 53 -0.520418 6 N py + 70 0.449900 8 N px 88 -0.449672 10 N px + 13 -0.434335 2 N py 49 0.434644 6 N py + 26 -0.342907 3 C py 66 -0.344530 8 N px + 84 0.344342 10 N px 35 0.341942 4 C py + + Vector 69 Occ=0.000000D+00 E= 9.344341D-01 + MO Center= 1.8D-04, 6.8D-04, -3.3D-06, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.688487 2 N pz 54 -0.688524 6 N pz + 72 0.688037 8 N pz 90 -0.688404 10 N pz + 14 -0.479124 2 N pz 50 0.479135 6 N pz + 68 -0.478856 8 N pz 86 0.479064 10 N pz + 9 -0.452460 1 C pz 45 0.452517 5 C pz + + Vector 70 Occ=0.000000D+00 E= 9.685731D-01 + MO Center= -4.1D-04, -4.7D-04, -5.2D-06, r^2= 9.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.728970 2 N pz 54 -0.728870 6 N pz + 72 -0.728530 8 N pz 90 -0.728215 10 N pz + 9 0.714812 1 C pz 45 0.714803 5 C pz + 63 0.714404 7 C pz 81 0.714082 9 C pz + 27 -0.653777 3 C pz 36 -0.654218 4 C pz + + Vector 71 Occ=0.000000D+00 E= 9.761715D-01 + MO Center= -5.3D-04, 3.9D-04, -4.2D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.979949 3 C py 35 2.980454 4 C py + 25 -1.717981 3 C px 34 -1.718858 4 C px + 61 1.258137 7 C px 79 1.257848 9 C px + 8 -1.078890 1 C py 44 -1.078561 5 C py + 6 -0.861108 1 C s 42 0.861826 5 C s + + Vector 72 Occ=0.000000D+00 E= 9.954257D-01 + MO Center= 1.8D-04, -4.5D-04, -5.3D-06, r^2= 9.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.711884 1 C pz 18 -0.709203 2 N pz + 45 0.712087 5 C pz 54 -0.709376 6 N pz + 63 -0.712590 7 C pz 72 0.709951 8 N pz + 81 -0.712458 9 C pz 90 0.709749 10 N pz + 14 0.419491 2 N pz 50 0.419585 6 N pz + + Vector 73 Occ=0.000000D+00 E= 1.026417D+00 + MO Center= 1.6D-05, -7.1D-04, -4.5D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.021902 3 C px 34 1.022707 4 C px + 8 -0.896414 1 C py 44 -0.896245 5 C py + 62 0.797140 7 C py 80 0.797498 9 C py + 17 0.744300 2 N py 53 0.744217 6 N py + 70 0.638688 8 N px 88 0.638429 10 N px + + Vector 74 Occ=0.000000D+00 E= 1.056591D+00 + MO Center= 6.6D-04, 6.6D-04, -5.9D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 3.809621 3 C s 33 3.808305 4 C s + 26 2.250904 3 C py 35 -2.252889 4 C py + 6 -1.470496 1 C s 42 -1.470383 5 C s + 60 -1.464810 7 C s 78 -1.464212 9 C s + 25 -1.303641 3 C px 34 1.303870 4 C px + + Vector 75 Occ=0.000000D+00 E= 1.076986D+00 + MO Center= -1.5D-04, 2.4D-04, -3.8D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 2.254519 3 C pz 36 -2.254262 4 C pz + 9 -1.180659 1 C pz 45 1.180431 5 C pz + 63 1.180912 7 C pz 81 -1.181115 9 C pz + 18 0.699665 2 N pz 54 -0.699501 6 N pz + 72 -0.699873 8 N pz 90 0.700010 10 N pz + + Vector 76 Occ=0.000000D+00 E= 1.083381D+00 + MO Center= -3.8D-04, 3.8D-04, -6.0D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.391339 1 C s 42 1.391197 5 C s + 60 -1.397431 7 C s 78 -1.397394 9 C s + 25 1.016796 3 C px 34 -1.017017 4 C px + 7 0.715993 1 C px 43 -0.716007 5 C px + 62 -0.712287 7 C py 80 0.711934 9 C py + + Vector 77 Occ=0.000000D+00 E= 1.131830D+00 + MO Center= -7.4D-05, 1.9D-04, -5.3D-06, r^2= 8.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.910978 3 C px 34 -1.910105 4 C px + 8 -1.470214 1 C py 44 1.469723 5 C py + 62 -1.241622 7 C py 80 1.241805 9 C py + 60 -1.192488 7 C s 78 -1.193823 9 C s + 6 1.181712 1 C s 42 1.180957 5 C s + + Vector 78 Occ=0.000000D+00 E= 1.155665D+00 + MO Center= 1.2D-03, 3.4D-04, -6.0D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.167827 3 C px 34 1.173278 4 C px + 42 -1.062495 5 C s 6 1.054267 1 C s + 60 1.041134 7 C s 78 -1.045770 9 C s + 26 0.652376 3 C py 35 0.648498 4 C py + 21 -0.576642 3 C px 30 -0.577117 4 C px + + Vector 79 Occ=0.000000D+00 E= 1.161566D+00 + MO Center= 2.7D-03, -8.1D-03, -6.6D-06, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.101116 3 C s 33 5.081878 4 C s + 6 -2.030325 1 C s 42 -2.039565 5 C s + 60 -2.035891 7 C s 78 -2.020669 9 C s + 7 -1.614702 1 C px 43 1.615410 5 C px + 20 -1.473825 3 C s 29 -1.476802 4 C s + + Vector 80 Occ=0.000000D+00 E= 1.165543D+00 + MO Center= -3.2D-03, 6.1D-03, -2.4D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.934563 3 C py 35 2.919972 4 C py + 33 1.765352 4 C s 24 -1.707404 3 C s + 25 -1.684969 3 C px 34 -1.675199 4 C px + 78 -1.166204 9 C s 6 -1.151806 1 C s + 60 1.143761 7 C s 42 1.128417 5 C s + + Vector 81 Occ=0.000000D+00 E= 1.196808D+00 + MO Center= -8.5D-04, 1.1D-03, -6.0D-06, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 1.578042 3 C s 33 1.576984 4 C s + 62 -1.188533 7 C py 80 1.188518 9 C py + 7 -1.129373 1 C px 43 1.129494 5 C px + 15 -0.778544 2 N s 51 -0.778007 6 N s + 69 -0.777841 8 N s 87 -0.777877 10 N s + + Vector 82 Occ=0.000000D+00 E= 1.322576D+00 + MO Center= 8.7D-04, 3.5D-04, -9.2D-06, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 5.582687 3 C s 33 -5.583361 4 C s + 26 -5.179432 3 C py 35 -5.180286 4 C py + 25 2.984001 3 C px 34 2.982338 4 C px + 20 -1.360268 3 C s 29 1.360719 4 C s + 60 -1.317675 7 C s 78 1.319006 9 C s + + Vector 83 Occ=0.000000D+00 E= 1.361755D+00 + MO Center= -7.5D-04, -5.6D-04, -3.9D-06, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.691663 3 C px 34 -1.695840 4 C px + 26 0.982839 3 C py 35 -0.976356 4 C py + 2 0.716707 1 C s 38 0.716408 5 C s + 56 -0.716034 7 C s 74 -0.715745 9 C s + 7 -0.479348 1 C px 43 0.478574 5 C px + + Vector 84 Occ=0.000000D+00 E= 1.486703D+00 + MO Center= 1.7D-04, -2.6D-04, -7.2D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 3.528779 1 C s 42 -3.529825 5 C s + 60 3.526518 7 C s 78 -3.525008 9 C s + 25 2.568979 3 C px 34 2.570384 4 C px + 7 2.092154 1 C px 43 2.092801 5 C px + 62 1.883929 7 C py 80 1.883019 9 C py + + Vector 85 Occ=0.000000D+00 E= 1.619254D+00 + MO Center= -3.2D-04, 2.2D-04, -6.5D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 7.746812 3 C s 33 -7.748969 4 C s + 6 -3.838021 1 C s 42 3.834229 5 C s + 60 3.836420 7 C s 78 -3.834101 9 C s + 7 -2.169306 1 C px 43 -2.168320 5 C px + 62 2.064041 7 C py 80 2.059636 9 C py + + Vector 86 Occ=0.000000D+00 E= 1.687603D+00 + MO Center= 1.6D-04, 3.1D-04, -9.9D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 11.734515 3 C px 34 -11.733263 4 C px + 6 8.460108 1 C s 42 8.459882 5 C s + 60 -8.469051 7 C s 78 -8.470820 9 C s + 26 6.774114 3 C py 35 -6.774650 4 C py + 7 5.242927 1 C px 43 -5.243892 5 C px + + Vector 87 Occ=0.000000D+00 E= 1.766569D+00 + MO Center= 1.6D-04, -2.6D-04, -4.3D-06, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 4.960559 2 N s 51 4.960963 6 N s + 69 4.966038 8 N s 87 4.966018 10 N s + 24 -4.283391 3 C s 33 -4.277148 4 C s + 7 3.830553 1 C px 43 -3.830044 5 C px + 62 3.397474 7 C py 80 -3.399441 9 C py + + Vector 88 Occ=0.000000D+00 E= 1.889005D+00 + MO Center= 5.6D-04, -1.1D-03, -4.9D-06, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 5.740193 1 C px 15 5.716955 2 N s + 43 5.741345 5 C px 51 -5.720047 6 N s + 69 5.698604 8 N s 87 -5.695109 10 N s + 62 5.225374 7 C py 80 5.224547 9 C py + 25 3.300885 3 C px 34 3.297685 4 C px + + Vector 89 Occ=0.000000D+00 E= 1.972316D+00 + MO Center= 4.0D-04, 1.7D-05, -4.9D-06, r^2= 9.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 8.823974 3 C s 33 -8.825992 4 C s + 7 -6.914312 1 C px 43 -6.917251 5 C px + 15 -6.526876 2 N s 51 6.528875 6 N s + 69 6.548255 8 N s 87 -6.548614 10 N s + 62 5.987986 7 C py 80 5.989710 9 C py + + Vector 90 Occ=0.000000D+00 E= 1.983849D+00 + MO Center= -9.9D-04, 9.2D-04, -4.5D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 7.634950 1 C px 43 -7.628858 5 C px + 25 7.165422 3 C px 34 -7.159247 4 C px + 62 -6.851506 7 C py 80 6.855976 9 C py + 15 6.741576 2 N s 51 6.735828 6 N s + 69 -6.735914 8 N s 87 -6.739184 10 N s + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 7 8 9 10 + overlap 0.998 0.999 0.998 1.000 1.000 1.000 1.000 0.996 0.995 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 0.998 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 23 24 25 26 27 30 28 29 + overlap 0.999 0.998 0.993 0.998 1.000 0.993 0.999 0.999 0.998 0.998 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 37 36 38 39 40 + overlap 1.000 0.998 0.998 1.000 1.000 0.999 1.000 0.999 1.000 0.999 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 47 48 49 50 + overlap 1.000 0.999 1.000 0.997 1.000 1.000 0.999 1.000 1.000 0.999 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 1.000 1.000 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 63 62 64 65 66 67 68 69 70 + overlap 1.000 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 + overlap 1.000 1.000 1.000 1.000 0.999 1.000 1.000 1.000 0.998 1.000 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 86 87 88 89 90 + overlap 0.999 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.7595 (Exact = 0.7500) + + + center of mass + -------------- + x = -0.00000059 y = -0.00000731 z = -0.00000985 + + moments of inertia (a.u.) + ------------------ + 1268.663560520476 31.957982696149 0.008152599222 + 31.957982696149 1231.363876404571 -0.075071755988 + 0.008152599222 -0.075071755988 2500.027427946679 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -1.000000 -33.000000 -32.000000 64.000000 + + 1 1 0 0 -0.000099 -0.000024 -0.000037 -0.000037 + 1 0 1 0 -0.000321 0.000079 0.000069 -0.000468 + 1 0 0 1 0.000007 0.000324 0.000314 -0.000630 + + 2 2 0 0 -68.134624 -347.070259 -336.643086 615.578721 + 2 1 1 0 -2.795699 6.582318 6.605186 -15.983204 + 2 1 0 1 -0.000049 0.002036 0.001991 -0.004076 + 2 0 2 0 -64.914228 -354.781260 -344.366366 634.233398 + 2 0 1 1 -0.001379 -0.019710 -0.019199 0.037530 + 2 0 0 2 -41.429296 -21.536584 -19.892714 0.000002 + + + Parallel integral file used 87 records with 0 large values + + + Task times cpu: 6.7s wall: 6.7s + + + NWChem Input Module + ------------------- + + + + NWChem Real-Time TDDFT Module + ----------------------------- + + + Tetracyanoethylene anion + + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C user specified 5 9 3s2p + N user specified 5 9 3s2p + + + + The DFT is already converged + + Total DFT energy = -447.487472125552 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 10 + No. of electrons : 65 + Alpha electrons : 33 + Beta electrons : 32 + Charge : -1 + Spin multiplicity: 2 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 50 + AO basis - number of functions: 90 + number of shells: 50 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 11.0 434 + N 0.65 49 13.0 434 + Grid pruning is: on + Number of quadrature shells: 490 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 50 iters 50 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + *********************** + * Open-shell RT-TDDFT * + *********************** + + + + Geometry Atoms Basis func. Nuc. charge Nuc. dip. + mom. + ------------------------------------------------------------------------------- + ---------- + *system 10 (100% ) 90 (100% ) 64.00 -0.00 -0.00 -0.00 + +=============== Geometry Initialization =============== + Active geometry: "system" + No linear dependencies + Number of atomic orbitals = 90 + Number of molecular orbitals = 90 +======================================================= + + + + System parameters + ----------------- + No. atoms : 10 + Wavefunction type : spin polarized + No. alpha electrons : 33 + No. beta electrons : 32 + Total no. electrons : 65 + System charge : -1 + + + 2e integrals + ------------ + tol2e for real part of Fock matrix: 1.0000E-08 + tol2e for imag part of Fock matrix: 1.0000E-10 + + + Propagation parameters + ---------------------- + End time (tmax) : 5.0000E+00 au = 1.2094E-01 fs + Time step (dt) : 2.0000E-01 au = 4.8378E-03 fs + No. time steps (nt) : 25 + Progagation method : 2nd order Magnus w/ self-consistent interpolation + Exponentiation method : Adaptive contractive power series + + + Tolerances + ---------- + Zero / comparison / check tolerance : 1.0000E-08 + Series convergence tolerance : 1.0000E-10 + Interpolation convergence tolerance : 1.0000E-07 + Reqd no. zero terms in series : 3 + Reqd no. zero terms in interpolation : 1 + + + Output and checking parameters + ------------------------------ + Quantites to print : messages, dipole, field, energy, + No. print points : 25 (once every 1 time steps) + No. checks : 25 (once every 1 time steps) + No. restart points : None + Checking level : 3 (full--not implemented yet) + Profiling : No + + + Dipole and quadrupole matrices + ------------------------------ + Center of mass = (-5.9197E-07, -7.3102E-06, -9.8512E-06) + norm[D_x] = 5.5687E+00 + norm[D_y] = 5.4979E+00 + norm[D_z] = 1.2173E+00 + norm[Q_xx] = 3.4547E+01 + norm[Q_xy] = 8.8848E+00 + norm[Q_xz] = 6.0467E+00 + norm[Q_yy] = 3.3765E+01 + norm[Q_yz] = 5.9699E+00 + norm[Q_zz] = 4.4454E+00 + + + Applied fields + -------------- + + "ka" + Type : delta + Polarization : z + Field maximum : 1.0000E-03 au = 5.1421E-01 V/nm + + "kb" + Type : delta + Polarization : z + Field maximum : -1.0000E-03 au = -5.1421E-01 V/nm + + + Excitation rules + ---------------- + Excite geometry "system" with "ka" + Excite geometry "system" with "kb" + + + Open shell propagation + ---------------------- + + + Initial state: Imported open shell MO eigenvectors + -------------------------------------------------- + +****************************** WARNING ****************************** + Starting movecs not specified--trying SCF output: + ./tcne.movecs +********************************************************************* + + + Vector Occupation Eigenvalue [au] + -------------------------------------------- + 1 1.00 -1.42176035E+01 + 2 1.00 -1.42175904E+01 + 3 1.00 -1.42175805E+01 + 4 1.00 -1.42175506E+01 + 5 1.00 -1.01248957E+01 + 6 1.00 -1.01246298E+01 + 7 1.00 -1.01083257E+01 + 8 1.00 -1.01083010E+01 + 9 1.00 -1.01082917E+01 + 10 1.00 -1.01082059E+01 + 11 1.00 -8.10745349E-01 + 12 1.00 -8.02235965E-01 + 13 1.00 -7.98062421E-01 + 14 1.00 -7.95981014E-01 + 15 1.00 -7.14472874E-01 + 16 1.00 -6.17753499E-01 + 17 1.00 -4.89335855E-01 + 18 1.00 -4.11965403E-01 + 19 1.00 -4.11028817E-01 + 20 1.00 -3.03817091E-01 + 21 1.00 -2.56834943E-01 + 22 1.00 -2.43432278E-01 + 23 1.00 -2.39607356E-01 + 24 1.00 -2.38226632E-01 + 25 1.00 -2.31811419E-01 + 26 1.00 -2.27183541E-01 + 27 1.00 -2.25888164E-01 + 28 1.00 -2.21294452E-01 + 29 1.00 -2.14720837E-01 + 30 1.00 -2.13546045E-01 + 31 1.00 -2.03003569E-01 + 32 1.00 -1.44131815E-01 + 33 1.00 -4.13445354E-02 + 34 0.00 1.25662752E-01 + 35 0.00 1.27507660E-01 + 36 0.00 1.55711512E-01 + 37 0.00 1.63868521E-01 + 38 0.00 1.73719191E-01 + 39 0.00 2.14953374E-01 + 40 0.00 2.27021502E-01 + 41 0.00 2.91651583E-01 + 42 0.00 3.04032012E-01 + 43 0.00 3.09114471E-01 + 44 0.00 3.16242117E-01 + 45 0.00 4.19110958E-01 + 46 0.00 4.90712260E-01 + 47 0.00 4.95907673E-01 + 48 0.00 5.19937339E-01 + 49 0.00 6.01650656E-01 + 50 0.00 6.05836836E-01 + 51 0.00 6.14054702E-01 + 52 0.00 6.42292304E-01 + 53 0.00 6.75313434E-01 + 54 0.00 6.83141130E-01 + 55 0.00 6.99513061E-01 + 56 0.00 7.24781286E-01 + 57 0.00 7.40441364E-01 + 58 0.00 7.61371893E-01 + 59 0.00 7.79152746E-01 + 60 0.00 7.92243797E-01 + 61 0.00 7.96785735E-01 + 62 0.00 8.02653886E-01 + 63 0.00 8.10611475E-01 + 64 0.00 8.26645443E-01 + 65 0.00 8.53412578E-01 + 66 0.00 8.68739461E-01 + 67 0.00 8.90155028E-01 + 68 0.00 9.22416126E-01 + 69 0.00 9.22973465E-01 + 70 0.00 9.58267709E-01 + 71 0.00 9.72733047E-01 + 72 0.00 9.87230362E-01 + 73 0.00 1.02469619E+00 + 74 0.00 1.05216086E+00 + 75 0.00 1.06378519E+00 + 76 0.00 1.08127370E+00 + 77 0.00 1.13208482E+00 + 78 0.00 1.15296007E+00 + 79 0.00 1.15498549E+00 + 80 0.00 1.16126970E+00 + 81 0.00 1.19461843E+00 + 82 0.00 1.31434177E+00 + 83 0.00 1.35746834E+00 + 84 0.00 1.48499117E+00 + 85 0.00 1.61332647E+00 + 86 0.00 1.68484029E+00 + 87 0.00 1.76183478E+00 + 88 0.00 1.88445013E+00 + 89 0.00 1.96816720E+00 + 90 0.00 1.97965373E+00 + + + Vector Occupation Eigenvalue [au] + -------------------------------------------- + 1 1.00 -1.42143125E+01 + 2 1.00 -1.42143009E+01 + 3 1.00 -1.42142900E+01 + 4 1.00 -1.42142589E+01 + 5 1.00 -1.01202171E+01 + 6 1.00 -1.01199116E+01 + 7 1.00 -1.01094712E+01 + 8 1.00 -1.01094462E+01 + 9 1.00 -1.01094348E+01 + 10 1.00 -1.01093485E+01 + 11 1.00 -8.05604799E-01 + 12 1.00 -7.97458133E-01 + 13 1.00 -7.93370052E-01 + 14 1.00 -7.91151251E-01 + 15 1.00 -7.03048015E-01 + 16 1.00 -6.06494224E-01 + 17 1.00 -4.86225233E-01 + 18 1.00 -4.08793478E-01 + 19 1.00 -4.08395247E-01 + 20 1.00 -2.86183320E-01 + 21 1.00 -2.43219412E-01 + 22 1.00 -2.38629836E-01 + 23 1.00 -2.34123887E-01 + 24 1.00 -2.33137923E-01 + 25 1.00 -2.26433843E-01 + 26 1.00 -2.25344932E-01 + 27 1.00 -2.15468084E-01 + 28 1.00 -2.12519627E-01 + 29 1.00 -2.10780897E-01 + 30 1.00 -2.09779656E-01 + 31 1.00 -2.00773496E-01 + 32 1.00 -1.13186714E-01 + 33 0.00 3.08439989E-02 + 34 0.00 1.28843668E-01 + 35 0.00 1.30206590E-01 + 36 0.00 1.64861274E-01 + 37 0.00 1.67767084E-01 + 38 0.00 1.86294277E-01 + 39 0.00 2.15290373E-01 + 40 0.00 2.39619606E-01 + 41 0.00 2.95327497E-01 + 42 0.00 3.09720273E-01 + 43 0.00 3.11094362E-01 + 44 0.00 3.41525136E-01 + 45 0.00 4.21306483E-01 + 46 0.00 4.90681574E-01 + 47 0.00 5.06661480E-01 + 48 0.00 5.24994492E-01 + 49 0.00 6.04499026E-01 + 50 0.00 6.10684966E-01 + 51 0.00 6.18599311E-01 + 52 0.00 6.41490088E-01 + 53 0.00 6.77104958E-01 + 54 0.00 6.81856180E-01 + 55 0.00 6.99743826E-01 + 56 0.00 7.25017983E-01 + 57 0.00 7.42941887E-01 + 58 0.00 7.63740947E-01 + 59 0.00 7.80668624E-01 + 60 0.00 7.93419893E-01 + 61 0.00 7.97924429E-01 + 62 0.00 8.11502820E-01 + 63 0.00 8.15845567E-01 + 64 0.00 8.29047974E-01 + 65 0.00 8.55572347E-01 + 66 0.00 8.73592972E-01 + 67 0.00 9.06469683E-01 + 68 0.00 9.25585080E-01 + 69 0.00 9.34434142E-01 + 70 0.00 9.68573101E-01 + 71 0.00 9.76171513E-01 + 72 0.00 9.95425744E-01 + 73 0.00 1.02641742E+00 + 74 0.00 1.05659090E+00 + 75 0.00 1.07698624E+00 + 76 0.00 1.08338134E+00 + 77 0.00 1.13183018E+00 + 78 0.00 1.15566495E+00 + 79 0.00 1.16156558E+00 + 80 0.00 1.16554292E+00 + 81 0.00 1.19680839E+00 + 82 0.00 1.32257557E+00 + 83 0.00 1.36175536E+00 + 84 0.00 1.48670297E+00 + 85 0.00 1.61925429E+00 + 86 0.00 1.68760327E+00 + 87 0.00 1.76656930E+00 + 88 0.00 1.88900470E+00 + 89 0.00 1.97231560E+00 + 90 0.00 1.98384924E+00 + + + Integral file = ./tcne.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 133 Max. records in file = 58793 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.337D+05 #integrals = 4.269D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 1 moved= 2 time= 0.0 + + + Grid_pts file = ./tcne.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 40 Max. recs in file = 313540 + +: 0.00000 ### Propagation started ### +: 0.00000 ### Checks passed ### +: 0.00000 3.721695025761E+002 # Enuc +: 0.00000 -1.351704836019E+003 # Ecore +: 0.00000 5.922067433478E+002 # Ecoul +: 0.00000 -6.015888192777E+001 # Exc(1) +: 0.00000 0.000000000000E+000 # Exc(2) +: 0.00000 -4.474874720233E+002 # Etot +: 0.00000 9.094947017729E-013 # Eadded +: 0.00000 7.595146882667E-001 # +: 0.00000 -6.156579581251E-005 -3.896217538024E-004 -3.064719960983E-004 # Dipole moment [system] (alpha spin) +: 0.00000 -7.475402807522E-005 -3.991993212757E-004 -3.168585293220E-004 # Dipole moment [system] (beta spin) +: 0.00000 -9.892214659679E-005 -3.206225641446E-004 7.157653409520E-006 # Dipole moment [system] (total spin) +: 0.00000 0.000000000000E+000 0.000000000000E+000 1.000000000000E-003 # Applied E-field [system] (alpha spin) +: 0.00000 0.000000000000E+000 0.000000000000E+000 -1.000000000000E-003 # Applied E-field [system] (beta spin) +: 0.00000 4.036859735379E-011 # Magnus interpol (matrix 1 of 2) +: 0.00000 4.006506237886E-011 # Magnus interpol (matrix 2 of 2) +: 0.00000 2 # Magnus total interpolations +: 0.20000 ### Checks passed ### +: 0.20000 ### Estimated time remaining: 1 minute(s) 5 second(s) ### +: 0.20000 3.721695025761E+002 # Enuc +: 0.20000 -1.351704840200E+003 # Ecore +: 0.20000 5.922067491546E+002 # Ecoul +: 0.20000 -6.015888343925E+001 # Exc(1) +: 0.20000 0.000000000000E+000 # Exc(2) +: 0.20000 -4.474874719082E+002 # Etot +: 0.20000 1.151107653641E-007 # Eadded +: 0.20000 7.595148003243E-001 # +: 0.20000 -6.066248713132E-005 -3.883624492849E-004 -1.872063091806E-004 # Dipole moment [system] (alpha spin) +: 0.20000 -7.381220699720E-005 -3.979289775717E-004 -4.277812779573E-004 # Dipole moment [system] (beta spin) +: 0.20000 -9.707701677364E-005 -3.180929159310E-004 1.550059169198E-005 # Dipole moment [system] (total spin) +: 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.20000 1.698696738828E-011 # Magnus interpol (matrix 1 of 2) +: 0.20000 1.534872229314E-011 # Magnus interpol (matrix 2 of 2) +: 0.20000 2 # Magnus total interpolations +: 0.40000 ### Checks passed ### +: 0.40000 ### Estimated time remaining: 50 second(s) ### +: 0.40000 3.721695025761E+002 # Enuc +: 0.40000 -1.351704850553E+003 # Ecore +: 0.40000 5.922067616641E+002 # Ecoul +: 0.40000 -6.015888559530E+001 # Exc(1) +: 0.40000 0.000000000000E+000 # Exc(2) +: 0.40000 -4.474874719081E+002 # Etot +: 0.40000 1.151379365183E-007 # Eadded +: 0.40000 7.595147875480E-001 # +: 0.40000 -5.825089247047E-005 -3.849625629400E-004 8.551929973300E-007 # Dipole moment [system] (alpha spin) +: 0.40000 -7.128531354361E-005 -3.944939259712E-004 -5.971060913154E-004 # Dipole moment [system] (beta spin) +: 0.40000 -9.213852867695E-005 -3.112579779803E-004 3.423728051172E-005 # Dipole moment [system] (total spin) +: 0.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.40000 8.644085447429E-012 # Magnus interpol (matrix 1 of 2) +: 0.40000 1.175981534374E-011 # Magnus interpol (matrix 2 of 2) +: 0.40000 2 # Magnus total interpolations +: 0.60000 ### Checks passed ### +: 0.60000 ### Estimated time remaining: 44 second(s) ### +: 0.60000 3.721695025761E+002 # Enuc +: 0.60000 -1.351704867087E+003 # Ecore +: 0.60000 5.922067829308E+002 # Ecoul +: 0.60000 -6.015889032781E+001 # Exc(1) +: 0.60000 0.000000000000E+000 # Exc(2) +: 0.60000 -4.474874719081E+002 # Etot +: 0.60000 1.151333890448E-007 # Eadded +: 0.60000 7.595147684589E-001 # +: 0.60000 -5.443221862045E-005 -3.795578486727E-004 1.925064182487E-004 # Dipole moment [system] (alpha spin) +: 0.60000 -6.728070565920E-005 -3.890339100012E-004 -7.736648000047E-004 # Dipole moment [system] (beta spin) +: 0.60000 -8.431524700647E-005 -3.003932477696E-004 4.932979707376E-005 # Dipole moment [system] (total spin) +: 0.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.60000 1.740385613402E-012 # Magnus interpol (matrix 1 of 2) +: 0.60000 1.127653526112E-012 # Magnus interpol (matrix 2 of 2) +: 0.60000 2 # Magnus total interpolations +: 0.80000 ### Checks passed ### +: 0.80000 ### Estimated time remaining: 40 second(s) ### +: 0.80000 3.721695025761E+002 # Enuc +: 0.80000 -1.351704884559E+003 # Ecore +: 0.80000 5.922068045281E+002 # Ecoul +: 0.80000 -6.015889445320E+001 # Exc(1) +: 0.80000 0.000000000000E+000 # Exc(2) +: 0.80000 -4.474874719081E+002 # Etot +: 0.80000 1.151317974291E-007 # Eadded +: 0.80000 7.595147378189E-001 # +: 0.80000 -4.963338538921E-005 -3.728220098802E-004 3.772502523845E-004 # Dipole moment [system] (alpha spin) +: 0.80000 -6.223948852302E-005 -3.822371739162E-004 -9.466938874026E-004 # Dipole moment [system] (beta spin) +: 0.80000 -7.447519661774E-005 -2.868606728885E-004 6.104454381174E-005 # Dipole moment [system] (total spin) +: 0.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 0.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 0.80000 8.245071292379E-012 # Magnus interpol (matrix 1 of 2) +: 0.80000 5.125233570880E-012 # Magnus interpol (matrix 2 of 2) +: 0.80000 2 # Magnus total interpolations +: 1.00000 ### Checks passed ### +: 1.00000 ### Estimated time remaining: 37 second(s) ### +: 1.00000 3.721695025761E+002 # Enuc +: 1.00000 -1.351704902468E+003 # Ecore +: 1.00000 5.922068278339E+002 # Ecoul +: 1.00000 -6.015889985021E+001 # Exc(1) +: 1.00000 0.000000000000E+000 # Exc(2) +: 1.00000 -4.474874719081E+002 # Etot +: 1.00000 1.151278183897E-007 # Eadded +: 1.00000 7.595146924910E-001 # +: 1.00000 -4.424425028837E-005 -3.652407615879E-004 5.161211073927E-004 # Dipole moment [system] (alpha spin) +: 1.00000 -5.656635978646E-005 -3.746047421291E-004 -1.078277134292E-003 # Dipole moment [system] (beta spin) +: 1.00000 -6.341293273060E-005 -2.716469928199E-004 6.833215193089E-005 # Dipole moment [system] (total spin) +: 1.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.00000 1.403821503487E-011 # Magnus interpol (matrix 1 of 2) +: 1.00000 1.495359391868E-011 # Magnus interpol (matrix 2 of 2) +: 1.00000 2 # Magnus total interpolations +: 1.20000 ### Checks passed ### +: 1.20000 ### Estimated time remaining: 34 second(s) ### +: 1.20000 3.721695025761E+002 # Enuc +: 1.20000 -1.351704915785E+003 # Ecore +: 1.20000 5.922068448471E+002 # Ecoul +: 1.20000 -6.015890354682E+001 # Exc(1) +: 1.20000 0.000000000000E+000 # Exc(2) +: 1.20000 -4.474874719081E+002 # Etot +: 1.20000 1.151240667241E-007 # Eadded +: 1.20000 7.595146321749E-001 # +: 1.20000 -3.873007719513E-005 -3.574946103910E-004 6.173059987524E-004 # Dipole moment [system] (alpha spin) +: 1.20000 -5.074338350219E-005 -3.668360451696E-004 -1.176434700735E-003 # Dipole moment [system] (beta spin) +: 1.20000 -5.207578336375E-005 -2.561321446652E-004 7.135947684683E-005 # Dipole moment [system] (total spin) +: 1.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.20000 1.886246714378E-011 # Magnus interpol (matrix 1 of 2) +: 1.20000 1.588595921476E-011 # Magnus interpol (matrix 2 of 2) +: 1.20000 2 # Magnus total interpolations +: 1.40000 ### Checks passed ### +: 1.40000 ### Estimated time remaining: 32 second(s) ### +: 1.40000 3.721695025761E+002 # Enuc +: 1.40000 -1.351704923959E+003 # Ecore +: 1.40000 5.922068563333E+002 # Ecoul +: 1.40000 -6.015890685832E+001 # Exc(1) +: 1.40000 0.000000000000E+000 # Exc(2) +: 1.40000 -4.474874719081E+002 # Etot +: 1.40000 1.151238393504E-007 # Eadded +: 1.40000 7.595145549464E-001 # +: 1.40000 -3.327920767582E-005 -3.498989090591E-004 7.194157172512E-004 # Dipole moment [system] (alpha spin) +: 1.40000 -4.497641084633E-005 -3.592619015933E-004 -1.282272244719E-003 # Dipole moment [system] (beta spin) +: 1.40000 -4.085794117792E-005 -2.409622997366E-004 6.763165136193E-005 # Dipole moment [system] (total spin) +: 1.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.40000 1.915800851293E-011 # Magnus interpol (matrix 1 of 2) +: 1.40000 1.993205600570E-011 # Magnus interpol (matrix 2 of 2) +: 1.40000 2 # Magnus total interpolations +: 1.60000 ### Checks passed ### +: 1.60000 ### Estimated time remaining: 30 second(s) ### +: 1.60000 3.721695025761E+002 # Enuc +: 1.60000 -1.351704925610E+003 # Ecore +: 1.60000 5.922068594929E+002 # Ecoul +: 1.60000 -6.015890836711E+001 # Exc(1) +: 1.60000 0.000000000000E+000 # Exc(2) +: 1.60000 -4.474874719081E+002 # Etot +: 1.60000 1.151172455138E-007 # Eadded +: 1.60000 7.595144610000E-001 # +: 1.60000 -2.828830573343E-005 -3.429686267111E-004 7.485459404765E-004 # Dipole moment [system] (alpha spin) +: 1.60000 -3.967600428290E-005 -3.524107444477E-004 -1.319579528716E-003 # Dipole moment [system] (beta spin) +: 1.60000 -3.056663267920E-005 -2.271808602483E-004 5.945459059018E-005 # Dipole moment [system] (total spin) +: 1.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.60000 1.888977863018E-011 # Magnus interpol (matrix 1 of 2) +: 1.60000 1.716937703122E-011 # Magnus interpol (matrix 2 of 2) +: 1.60000 2 # Magnus total interpolations +: 1.80000 ### Checks passed ### +: 1.80000 ### Estimated time remaining: 28 second(s) ### +: 1.80000 3.721695025761E+002 # Enuc +: 1.80000 -1.351704920823E+003 # Ecore +: 1.80000 5.922068552180E+002 # Ecoul +: 1.80000 -6.015890887941E+001 # Exc(1) +: 1.80000 0.000000000000E+000 # Exc(2) +: 1.80000 -4.474874719081E+002 # Etot +: 1.80000 1.151174728875E-007 # Eadded +: 1.80000 7.595143538348E-001 # +: 1.80000 -2.363774961545E-005 -3.365416435157E-004 7.598515542922E-004 # Dipole moment [system] (alpha spin) +: 1.80000 -3.473373431184E-005 -3.461307626704E-004 -1.342832683366E-003 # Dipole moment [system] (beta spin) +: 1.80000 -2.097380661858E-005 -2.144738952374E-004 4.750704975601E-005 # Dipole moment [system] (total spin) +: 1.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 1.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 1.80000 1.267330684840E-011 # Magnus interpol (matrix 1 of 2) +: 1.80000 1.310440644886E-011 # Magnus interpol (matrix 2 of 2) +: 1.80000 2 # Magnus total interpolations +: 2.00000 ### Checks passed ### +: 2.00000 ### Estimated time remaining: 26 second(s) ### +: 2.00000 3.721695025761E+002 # Enuc +: 2.00000 -1.351704910823E+003 # Ecore +: 2.00000 5.922068442485E+002 # Ecoul +: 2.00000 -6.015890790937E+001 # Exc(1) +: 2.00000 0.000000000000E+000 # Exc(2) +: 2.00000 -4.474874719081E+002 # Etot +: 2.00000 1.151156538981E-007 # Eadded +: 2.00000 7.595142348750E-001 # +: 2.00000 -1.933440003832E-005 -3.306844838020E-004 7.594596492829E-004 # Dipole moment [system] (alpha spin) +: 2.00000 -3.016566988556E-005 -3.404926561110E-004 -1.359920070413E-003 # Dipole moment [system] (beta spin) +: 2.00000 -1.210239260097E-005 -2.029786289786E-004 3.002775769962E-005 # Dipole moment [system] (total spin) +: 2.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.00000 8.970379994366E-012 # Magnus interpol (matrix 1 of 2) +: 2.00000 8.247735827638E-012 # Magnus interpol (matrix 2 of 2) +: 2.00000 2 # Magnus total interpolations +: 2.20000 ### Checks passed ### +: 2.20000 ### Estimated time remaining: 24 second(s) ### +: 2.20000 3.721695025761E+002 # Enuc +: 2.20000 -1.351704897356E+003 # Ecore +: 2.20000 5.922068295540E+002 # Ecoul +: 2.20000 -6.015890668239E+001 # Exc(1) +: 2.20000 0.000000000000E+000 # Exc(2) +: 2.20000 -4.474874719082E+002 # Etot +: 2.20000 1.151109927378E-007 # Eadded +: 2.20000 7.595141062776E-001 # +: 2.20000 -1.519357655688E-005 -3.250570803885E-004 7.072263791503E-004 # Dipole moment [system] (alpha spin) +: 2.20000 -2.579053507468E-005 -3.351566930370E-004 -1.326337495503E-003 # Dipole moment [system] (beta spin) +: 2.20000 -3.586434329961E-006 -1.920152625043E-004 1.137706247679E-005 # Dipole moment [system] (total spin) +: 2.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.20000 1.580291453251E-012 # Magnus interpol (matrix 1 of 2) +: 2.20000 2.340572180515E-012 # Magnus interpol (matrix 2 of 2) +: 2.20000 2 # Magnus total interpolations +: 2.40000 ### Checks passed ### +: 2.40000 ### Estimated time remaining: 22 second(s) ### +: 2.40000 3.721695025761E+002 # Enuc +: 2.40000 -1.351704881767E+003 # Ecore +: 2.40000 5.922068120580E+002 # Ecoul +: 2.40000 -6.015890477480E+001 # Exc(1) +: 2.40000 0.000000000000E+000 # Exc(2) +: 2.40000 -4.474874719082E+002 # Etot +: 2.40000 1.151099695562E-007 # Eadded +: 2.40000 7.595139718114E-001 # +: 2.40000 -1.092220039745E-005 -3.192679992807E-004 6.462827977239E-004 # Dipole moment [system] (alpha spin) +: 2.40000 -2.131582361820E-005 -3.297284499819E-004 -1.286037041112E-003 # Dipole moment [system] (beta spin) +: 2.40000 5.159653264641E-006 -1.807979383557E-004 -9.266064558591E-006 # Dipole moment [system] (total spin) +: 2.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.40000 2.459255021847E-012 # Magnus interpol (matrix 1 of 2) +: 2.40000 2.841282764621E-012 # Magnus interpol (matrix 2 of 2) +: 2.40000 2 # Magnus total interpolations +: 2.60000 ### Checks passed ### +: 2.60000 ### Estimated time remaining: 20 second(s) ### +: 2.60000 3.721695025761E+002 # Enuc +: 2.60000 -1.351704865146E+003 # Ecore +: 2.60000 5.922067936893E+002 # Ecoul +: 2.60000 -6.015890302737E+001 # Exc(1) +: 2.60000 0.000000000000E+000 # Exc(2) +: 2.60000 -4.474874719082E+002 # Etot +: 2.60000 1.151051947090E-007 # Eadded +: 2.60000 7.595138339136E-001 # +: 2.60000 -6.250742812242E-006 -3.129415669170E-004 5.864736438098E-004 # Dipole moment [system] (alpha spin) +: 2.60000 -1.647230798163E-005 -3.238244666610E-004 -1.246972373422E-003 # Dipole moment [system] (beta spin) +: 2.60000 1.467462651483E-005 -1.685675226426E-004 -3.001055078204E-005 # Dipole moment [system] (total spin) +: 2.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.60000 7.642553256915E-012 # Magnus interpol (matrix 1 of 2) +: 2.60000 6.596945212323E-012 # Magnus interpol (matrix 2 of 2) +: 2.60000 2 # Magnus total interpolations +: 2.80000 ### Checks passed ### +: 2.80000 ### Estimated time remaining: 18 second(s) ### +: 2.80000 3.721695025761E+002 # Enuc +: 2.80000 -1.351704849247E+003 # Ecore +: 2.80000 5.922067765435E+002 # Ecoul +: 2.80000 -6.015890178123E+001 # Exc(1) +: 2.80000 0.000000000000E+000 # Exc(2) +: 2.80000 -4.474874719082E+002 # Etot +: 2.80000 1.151005335487E-007 # Eadded +: 2.80000 7.595136948535E-001 # +: 2.80000 -1.090148947114E-006 -3.058838125858E-004 4.937016192143E-004 # Dipole moment [system] (alpha spin) +: 2.80000 -1.116605798934E-005 -3.172411422074E-004 -1.174834111274E-003 # Dipole moment [system] (beta spin) +: 2.80000 2.514147038291E-005 -1.549264438694E-004 -5.064431322984E-005 # Dipole moment [system] (total spin) +: 2.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 2.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 2.80000 7.874367824456E-012 # Magnus interpol (matrix 1 of 2) +: 2.80000 7.920109013071E-012 # Magnus interpol (matrix 2 of 2) +: 2.80000 2 # Magnus total interpolations +: 3.00000 ### Checks passed ### +: 3.00000 ### Estimated time remaining: 16 second(s) ### +: 3.00000 3.721695025761E+002 # Enuc +: 3.00000 -1.351704832472E+003 # Ecore +: 3.00000 5.922067585455E+002 # Ecoul +: 3.00000 -6.015890055826E+001 # Exc(1) +: 3.00000 0.000000000000E+000 # Exc(2) +: 3.00000 -4.474874719082E+002 # Etot +: 3.00000 1.150990556198E-007 # Eadded +: 3.00000 7.595135575740E-001 # +: 3.00000 4.850879706808E-006 -2.976773025187E-004 4.045857125281E-004 # Dipole moment [system] (alpha spin) +: 3.00000 -5.102187857986E-006 -3.095526058141E-004 -1.103117723654E-003 # Dipole moment [system] (beta spin) +: 3.00000 3.714636915397E-005 -1.390313974241E-004 -6.804383229565E-005 # Dipole moment [system] (total spin) +: 3.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.00000 9.842793247117E-012 # Magnus interpol (matrix 1 of 2) +: 3.00000 9.056755345682E-012 # Magnus interpol (matrix 2 of 2) +: 3.00000 2 # Magnus total interpolations +: 3.20000 ### Checks passed ### +: 3.20000 ### Estimated time remaining: 15 second(s) ### +: 3.20000 3.721695025761E+002 # Enuc +: 3.20000 -1.351704816354E+003 # Ecore +: 3.20000 5.922067418471E+002 # Ecoul +: 3.20000 -6.015889997705E+001 # Exc(1) +: 3.20000 0.000000000000E+000 # Exc(2) +: 3.20000 -4.474874719082E+002 # Etot +: 3.20000 1.150993966803E-007 # Eadded +: 3.20000 7.595134239337E-001 # +: 3.20000 1.142627364636E-005 -2.885274029518E-004 3.309705407436E-004 # Dipole moment [system] (alpha spin) +: 3.20000 1.576190927111E-006 -3.009519891854E-004 -1.045466375012E-003 # Dipole moment [system] (beta spin) +: 3.20000 5.040014191060E-005 -1.212808811886E-004 -8.400765543866E-005 # Dipole moment [system] (total spin) +: 3.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.20000 7.050804384789E-012 # Magnus interpol (matrix 1 of 2) +: 3.20000 6.801448293459E-012 # Magnus interpol (matrix 2 of 2) +: 3.20000 2 # Magnus total interpolations +: 3.40000 ### Checks passed ### +: 3.40000 ### Estimated time remaining: 13 second(s) ### +: 3.40000 3.721695025761E+002 # Enuc +: 3.40000 -1.351704799001E+003 # Ecore +: 3.40000 5.922067239522E+002 # Ecoul +: 3.40000 -6.015889943562E+001 # Exc(1) +: 3.40000 0.000000000000E+000 # Exc(2) +: 3.40000 -4.474874719082E+002 # Etot +: 3.40000 1.150909838543E-007 # Eadded +: 3.40000 7.595132949460E-001 # +: 3.40000 1.856139733114E-005 -2.784671502214E-004 2.314165863782E-004 # Dipole moment [system] (alpha spin) +: 3.40000 8.799252283254E-006 -2.914622902601E-004 -9.588292207554E-004 # Dipole moment [system] (beta spin) +: 3.40000 6.475832689468E-005 -1.017309295506E-004 -9.692445554738E-005 # Dipole moment [system] (total spin) +: 3.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.40000 6.173728195336E-012 # Magnus interpol (matrix 1 of 2) +: 3.40000 5.616840326184E-012 # Magnus interpol (matrix 2 of 2) +: 3.40000 2 # Magnus total interpolations +: 3.60000 ### Checks passed ### +: 3.60000 ### Estimated time remaining: 11 second(s) ### +: 3.60000 3.721695025761E+002 # Enuc +: 3.60000 -1.351704781504E+003 # Ecore +: 3.60000 5.922067061529E+002 # Ecoul +: 3.60000 -6.015889913356E+001 # Exc(1) +: 3.60000 0.000000000000E+000 # Exc(2) +: 3.60000 -4.474874719082E+002 # Etot +: 3.60000 1.150879143097E-007 # Eadded +: 3.60000 7.595131714087E-001 # +: 3.60000 2.610914022405E-005 -2.677152951485E-004 1.535288354940E-004 # Dipole moment [system] (alpha spin) +: 3.60000 1.642288202852E-005 -2.812939517689E-004 -8.893241396265E-004 # Dipole moment [system] (beta spin) +: 3.60000 7.992969953996E-005 -8.081073598731E-005 -1.053071253026E-004 # Dipole moment [system] (total spin) +: 3.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.60000 2.530753384633E-012 # Magnus interpol (matrix 1 of 2) +: 3.60000 2.453592884422E-012 # Magnus interpol (matrix 2 of 2) +: 3.60000 2 # Magnus total interpolations +: 3.80000 ### Checks passed ### +: 3.80000 ### Estimated time remaining: 9 second(s) ### +: 3.80000 3.721695025761E+002 # Enuc +: 3.80000 -1.351704762584E+003 # Ecore +: 3.80000 5.922066865437E+002 # Ecoul +: 3.80000 -6.015889844417E+001 # Exc(1) +: 3.80000 0.000000000000E+000 # Exc(2) +: 3.80000 -4.474874719082E+002 # Etot +: 3.80000 1.150858679466E-007 # Eadded +: 3.80000 7.595130537141E-001 # +: 3.80000 3.373305723464E-005 -2.567283265771E-004 8.316846727230E-005 # Dipole moment [system] (alpha spin) +: 3.80000 2.411105332989E-005 -2.708945657766E-004 -8.249216586985E-004 # Dipole moment [system] (beta spin) +: 3.80000 9.524178785547E-005 -5.942438144224E-005 -1.112650125964E-004 # Dipole moment [system] (total spin) +: 3.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 3.80000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 3.80000 1.931899085150E-012 # Magnus interpol (matrix 1 of 2) +: 3.80000 1.305289210052E-012 # Magnus interpol (matrix 2 of 2) +: 3.80000 2 # Magnus total interpolations +: 4.00000 ### Checks passed ### +: 4.00000 ### Estimated time remaining: 7 second(s) ### +: 4.00000 3.721695025761E+002 # Enuc +: 4.00000 -1.351704745225E+003 # Ecore +: 4.00000 5.922066689538E+002 # Ecoul +: 4.00000 -6.015889821323E+001 # Exc(1) +: 4.00000 0.000000000000E+000 # Exc(2) +: 4.00000 -4.474874719082E+002 # Etot +: 4.00000 1.150852995124E-007 # Eadded +: 4.00000 7.595129423796E-001 # +: 4.00000 4.112701162207E-005 -2.459163902273E-004 6.651754789991E-006 # Dipole moment [system] (alpha spin) +: 4.00000 3.156099254831E-005 -2.606661317772E-004 -7.504429319698E-004 # Dipole moment [system] (beta spin) +: 4.00000 1.100856814862E-004 -3.838401106115E-005 -1.133029983500E-004 # Dipole moment [system] (total spin) +: 4.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.00000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.00000 1.008748640174E-012 # Magnus interpol (matrix 1 of 2) +: 4.00000 6.413758413260E-013 # Magnus interpol (matrix 2 of 2) +: 4.00000 2 # Magnus total interpolations +: 4.20000 ### Checks passed ### +: 4.20000 ### Estimated time remaining: 5 second(s) ### +: 4.20000 3.721695025761E+002 # Enuc +: 4.20000 -1.351704728504E+003 # Ecore +: 4.20000 5.922066515089E+002 # Ecoul +: 4.20000 -6.015889748938E+001 # Exc(1) +: 4.20000 0.000000000000E+000 # Exc(2) +: 4.20000 -4.474874719082E+002 # Etot +: 4.20000 1.150799562311E-007 # Eadded +: 4.20000 7.595128378964E-001 # +: 4.20000 4.816496931248E-005 -2.354560793760E-004 -5.703184017376E-005 # Dipole moment [system] (alpha spin) +: 4.20000 3.864554451205E-005 -2.507817018760E-004 -6.856167088750E-004 # Dipole moment [system] (beta spin) +: 4.20000 1.242081911474E-004 -1.803927034061E-005 -1.121603702189E-004 # Dipole moment [system] (total spin) +: 4.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.20000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.20000 3.912425938779E-013 # Magnus interpol (matrix 1 of 2) +: 4.20000 1.232458579636E-012 # Magnus interpol (matrix 2 of 2) +: 4.20000 2 # Magnus total interpolations +: 4.40000 ### Checks passed ### +: 4.40000 ### Estimated time remaining: 4 second(s) ### +: 4.40000 3.721695025761E+002 # Enuc +: 4.40000 -1.351704715865E+003 # Ecore +: 4.40000 5.922066386102E+002 # Ecoul +: 4.40000 -6.015889722960E+001 # Exc(1) +: 4.40000 0.000000000000E+000 # Exc(2) +: 4.40000 -4.474874719082E+002 # Etot +: 4.40000 1.150810930994E-007 # Eadded +: 4.40000 7.595127415816E-001 # +: 4.40000 5.444501640106E-005 -2.259300430385E-004 -1.036603148696E-004 # Dipole moment [system] (alpha spin) +: 4.40000 4.496227223960E-005 -2.418166030926E-004 -6.337915106900E-004 # Dipole moment [system] (beta spin) +: 4.40000 1.368049659636E-004 4.518647749308E-007 -1.069636467298E-004 # Dipole moment [system] (total spin) +: 4.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.40000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.40000 1.308619879126E-012 # Magnus interpol (matrix 1 of 2) +: 4.40000 8.362199821477E-013 # Magnus interpol (matrix 2 of 2) +: 4.40000 2 # Magnus total interpolations +: 4.60000 ### Checks passed ### +: 4.60000 ### Estimated time remaining: 2 second(s) ### +: 4.60000 3.721695025761E+002 # Enuc +: 4.60000 -1.351704707748E+003 # Ecore +: 4.60000 5.922066304144E+002 # Ecoul +: 4.60000 -6.015889715082E+001 # Exc(1) +: 4.60000 0.000000000000E+000 # Exc(2) +: 4.60000 -4.474874719082E+002 # Etot +: 4.60000 1.150767729996E-007 # Eadded +: 4.60000 7.595126551440E-001 # +: 4.60000 5.996078005133E-005 -2.173469848490E-004 -1.617860843762E-004 # Dipole moment [system] (alpha spin) +: 4.60000 5.050496465309E-005 -2.337751011163E-004 -5.697356552105E-004 # Dipole moment [system] (beta spin) +: 4.60000 1.478634220593E-004 1.707642494608E-005 -1.010335607568E-004 # Dipole moment [system] (total spin) +: 4.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (alpha spin) +: 4.60000 0.000000000000E+000 0.000000000000E+000 0.000000000000E+000 # Applied E-field [system] (beta spin) +: 4.60000 2.715605518233E-013 # Magnus interpol (matrix 1 of 2) +: 4.60000 8.752998326145E-013 # Magnus interpol (matrix 2 of 2) +: 4.60000 2 # Magnus total interpolations +: 4.80000 ### Propagation finished ### + + Parallel integral file used 98 records with 0 large values + + + Task times cpu: 43.7s wall: 43.7s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 69, address 0x7fa36698d798: + type of elements: double precision + number of elements: 33554432 + address of client space: 0x7fa36698d800 + index for client space: 17541906963635 + total number of bytes: 268435568 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 0 + maximum number of blocks 22 53 + current total bytes 268435568 0 + maximum total bytes 342153560 22517672 + maximum total K-bytes 342154 22518 + maximum total M-bytes 343 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez, + A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma, + H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods, + K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy, + M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino, + S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca, + V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, + J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, + A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, + D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, + B. E. Van Kuiken, A. Vazquez-Mayagoitia, 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. A. Kendall, J. A. Nichols, K. Tsemekhman, + K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc, + H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, + A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, + R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, + K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, + A. T. Wong, Z. Zhang. + + Total times cpu: 50.7s wall: 50.7s diff --git a/src/basis/bas_input.F b/src/basis/bas_input.F index 9517e2b5f9..2a3e6cd9bf 100644 --- a/src/basis/bas_input.F +++ b/src/basis/bas_input.F @@ -1135,11 +1135,13 @@ c Now read the basis for this magical atom type in using c the given tag c 10 if (.not. inp_a(field)) field=' ' +#ifdef IGNORE_HEH c c ignore spherical vs cartesian from bse for He/H c since they do assign spherical when the other elements are cartesian c if (.not.inp_compare(.false., 'h', string(1:1))) then +#endif if(read_sphere) then if (inp_compare(.false., 'spherical', field)) then if (.not. bas_set_spherical(basis, .true.)) @@ -1147,7 +1149,9 @@ c & (' bas_set_spherical failed ',911, BASIS_ERR) endif endif +#ifdef IGNORE_HEH endif +#endif if (.not. inp_read()) call errquit $ ('bas_tag_lib: premature EOF', 0, INPUT_ERR) c diff --git a/travis/run_qas.sh b/travis/run_qas.sh index 2f81d6b4ea..4e92e2cdd0 100755 --- a/travis/run_qas.sh +++ b/travis/run_qas.sh @@ -113,6 +113,7 @@ fi # check if dft is among modules if [[ ! $(grep -i dft $TRAVIS_BUILD_DIR/src/stubs.F| awk '/dft_input/') ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2+ + cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs bas_details cd $TRAVIS_BUILD_DIR/QA && NWCHEM_BASIS_LIBRARY=${NWCHEM_TOP}/src/basis/libraries.bse/ ./runtests.mpi.unix procs $nprocs adft_he2+ if [[ ! $(grep -i prop $TRAVIS_BUILD_DIR/src/stubs.F| awk '/prop_input/') ]]; then cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs prop_mep_gcube