From 3d3e76d40ff1afd616dcdafb5ececaafa0fa8835 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Tue, 12 Sep 2017 01:19:12 +0000 Subject: [PATCH] output update --- QA/tests/o2_ccca/o2_ccca.out | 12337 +++++++++++++++++++++++++-------- 1 file changed, 9274 insertions(+), 3063 deletions(-) diff --git a/QA/tests/o2_ccca/o2_ccca.out b/QA/tests/o2_ccca/o2_ccca.out index 5a67ad2c00..33a0c3460e 100644 --- a/QA/tests/o2_ccca/o2_ccca.out +++ b/QA/tests/o2_ccca/o2_ccca.out @@ -1,5 +1,5 @@ -All connections between all procs tested: SUCCESS - argument 1 = o2-ccca.nw + argument 1 = /home/edo/nnnn/nwchem/QA/tests/o2_ccca/o2_ccca.nw + NWChem w/ OpenMP: maximum threads = 1 @@ -36,7 +36,7 @@ task ccca - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.6 ------------------------------------------------------ @@ -44,7 +44,7 @@ task ccca Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2015 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -69,29 +69,31 @@ task ccca Job information --------------- - hostname = compute-0-1.local - program = /files0/bert/nwchem/bin/LINUX64/nwchem - date = Wed Aug 3 14:23:53 2011 + hostname = g1201 + program = /home/edo/nnnn/nwchem/bin/LINUX64/nwchem + date = Mon Sep 11 18:08:11 2017 - compiled = Tue_Aug_02_17:24:44_2011 - source = /files0/bert/nwchem - nwchem branch = Development - input = o2-ccca.nw - prefix = o2_ccca. - data base = ./o2_ccca.db - status = startup - nproc = 4 - time left = -1s + compiled = Mon_Sep_11_18:06:43_2017 + source = /home/edo/nnnn/nwchem + nwchem branch = Development + nwchem revision = 29420 + ga revision = N/A + input = /home/edo/nnnn/nwchem/QA/tests/o2_ccca/o2_ccca.nw + prefix = o2_ccca. + data base = /scratch/o2_ccca.db + status = startup + nproc = 30 + time left = -1s Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes + heap = 13107196 doubles = 100.0 Mbytes stack = 131072001 doubles = 1000.0 Mbytes global = 524288000 doubles = 4000.0 Mbytes (distinct from heap & stack) - total = 668467202 doubles = 5100.0 Mbytes + total = 668467197 doubles = 5100.0 Mbytes verify = yes hardfail = no @@ -99,10 +101,19 @@ task ccca Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /scratch + 0 scratch = /scratch + 0 ppn 15 + 0 offload_master + 1 offload_master +15: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +01: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. +16: micdev=1 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 +00: micdev=0 nprocs=59 rank_on_dev=0 ranks_per_device=1 affinity='KMP_PLACE_THREADS=59c@0,4t' pos=26 NWChem Input Module @@ -117,6 +128,8 @@ task ccca ------ auto-z ------ + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 Geometry "geometry" -> "" @@ -500,6 +513,7 @@ task ccca O2, ccCA test + no constraints, skipping 0.000000000000000E+000 maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -530,7 +544,8 @@ task ccca Variables with the same non-blank name are constrained to be equal - Using old Hessian from previous optimization + Using diagonal initial Hessian + Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 @@ -581,6 +596,29 @@ task ccca O2, ccCA test + + + Summary of "ao basis" -> "cc-pvtz" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O cc-pvtz 10 30 4s3p2d1f + + + Symmetry analysis of basis + -------------------------- + + a1g 10 + a1u 0 + a2g 0 + a2u 10 + b1g 3 + b1u 3 + b2g 3 + b2u 3 + eg 14 + eu 14 + Caching 1-el integrals General Information @@ -597,9 +635,9 @@ task ccca Maximum number of iterations: 30 AO basis - number of functions: 60 number of shells: 20 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -627,7 +665,7 @@ task ccca 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 + 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. @@ -639,11 +677,11 @@ task ccca Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + 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 + Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess @@ -677,7 +715,7 @@ task ccca Symmetry fudging - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated Numbering of irreducible representations: @@ -700,7 +738,7 @@ task ccca Symmetry fudging - !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated Numbering of irreducible representations: @@ -714,373 +752,1171 @@ task ccca 11 eu 12 eu 13 a1g 14 eg 15 eg 16 a2u 17 a1g 18 a2u 19 b1g - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 + Time after variat. SCF: 1.1 + Time prior to 1st pass: 1.1 - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 139164 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.512D+04 #integrals = 2.576D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./o2_ccca.gridpts.0 + Grid_pts file = /scratch/o2_ccca.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 742156 + Max. records in memory = 2 Max. recs in file = 33775025 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.85 12846632 - Stack Space remaining (MW): 131.07 131071413 + Heap Space remaining (MW): 0.00 96 + Stack Space remaining (MW): 131.07 131071388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -150.2933211460 -1.82D+02 4.98D-03 2.25D-01 0.5 + d= 0,ls=0.0,diis 1 -150.2933211316 -1.82D+02 4.98D-03 2.25D-01 1.2 1.84D-03 1.24D-01 - d= 0,ls=0.0,diis 2 -150.3178747655 -2.46D-02 2.20D-03 6.45D-02 0.6 +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. + d= 0,ls=0.0,diis 2 -150.3178727581 -2.46D-02 2.20D-03 6.45D-02 1.3 1.44D-03 5.80D-02 - d= 0,ls=0.0,diis 3 -150.3351592213 -1.73D-02 5.98D-04 3.14D-03 0.6 + d= 0,ls=0.0,diis 3 -150.3351593357 -1.73D-02 5.98D-04 3.14D-03 1.5 1.72D-04 1.29D-03 - d= 0,ls=0.0,diis 4 -150.3358813098 -7.22D-04 2.89D-05 2.48D-05 0.7 - 5.23D-05 5.40D-05 - d= 0,ls=0.0,diis 5 -150.3358939686 -1.27D-05 1.36D-05 9.37D-07 0.8 +OMP: Info #256: KMP_PLACE_THREADS variable deprecated, please use KMP_HW_SUBSET instead. + d= 0,ls=0.0,diis 4 -150.3358813105 -7.22D-04 2.89D-05 2.48D-05 1.6 + 5.22D-05 5.40D-05 + d= 0,ls=0.0,diis 5 -150.3358939684 -1.27D-05 1.37D-05 9.37D-07 1.7 1.11D-05 1.05D-06 - d= 0,ls=0.0,diis 6 -150.3358944667 -4.98D-07 1.49D-06 1.51D-08 0.8 - 3.58D-07 3.15D-09 + d= 0,ls=0.0,diis 6 -150.3358944665 -4.98D-07 1.49D-06 1.51D-08 1.8 + 3.62D-07 3.15D-09 - Total DFT energy = -150.335894466703 - One electron energy = -269.401704976071 - Coulomb energy = 104.273829401146 - Exchange-Corr. energy = -17.208018891779 + Total DFT energy = -150.335894466540 + One electron energy = -269.401705036585 + Coulomb energy = 104.273829473580 + Exchange-Corr. energy = -17.208018903535 Nuclear repulsion energy = 32.000000000000 - Numeric. integr. density = 16.000000038750 + Numeric. integr. density = 16.000000038748 - Total iterative time = 0.5s + Total iterative time = 0.8s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 3.0 3.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 2.0 2.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 2.0 0.0 + eu 2.0 2.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.926969D+01 Symmetry=a1g - MO Center= 6.9D-21, 2.8D-21, 2.4D-12, r^2= 2.9D-01 + MO Center= -4.2D-23, -8.1D-23, 1.2D-11, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.686168 2 O s 1 0.686168 1 O s + 1 0.686168 1 O s 31 0.686168 2 O s + 3 0.037568 1 O s 33 0.037568 2 O s Vector 2 Occ=1.000000D+00 E=-1.926899D+01 Symmetry=a2u - MO Center= 2.4D-18, -7.6D-19, -2.4D-12, r^2= 2.9D-01 + MO Center= 1.5D-31, 1.5D-31, -1.2D-11, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.686061 1 O s 31 -0.686061 2 O s + 3 0.036931 1 O s 33 -0.036931 2 O s Vector 3 Occ=1.000000D+00 E=-1.443674D+00 Symmetry=a1g - MO Center= -7.6D-18, -1.1D-17, 9.6D-17, r^2= 3.6D-01 + MO Center= 1.7D-16, -9.6D-17, 4.4D-16, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.353670 2 O s 2 0.353670 1 O s + 2 0.353670 1 O s 32 0.353670 2 O s + 10 0.128057 1 O pz 40 -0.128057 2 O pz + 7 0.126821 1 O pz 37 -0.126821 2 O pz + 4 0.112978 1 O s 34 0.112978 2 O s + 3 0.103126 1 O s 33 0.103126 2 O s Vector 4 Occ=1.000000D+00 E=-7.940482D-01 Symmetry=a2u - MO Center= -8.0D-18, -8.9D-18, 5.9D-16, r^2= 9.9D-01 + MO Center= -5.0D-16, -1.0D-15, -9.9D-16, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.399344 2 O s 2 0.399344 1 O s - 34 -0.337186 2 O s 4 0.337186 1 O s + 2 0.399344 1 O s 32 -0.399344 2 O s + 4 0.337186 1 O s 34 -0.337186 2 O s + 3 0.120296 1 O s 33 -0.120296 2 O s + 10 -0.107192 1 O pz 40 -0.107192 2 O pz + 7 -0.099640 1 O pz 37 -0.099640 2 O pz Vector 5 Occ=1.000000D+00 E=-6.278815D-01 Symmetry=eu - MO Center= -2.8D-15, 1.7D-15, 2.2D-15, r^2= 7.1D-01 + MO Center= 2.5D-15, 1.9D-15, -2.1D-15, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.273773 2 O px 8 0.273773 1 O px - 35 0.232650 2 O px 5 0.232650 1 O px - 39 -0.163818 2 O py 9 -0.163818 1 O py + 8 0.252673 1 O px 38 0.252673 2 O px + 5 0.214720 1 O px 35 0.214720 2 O px + 9 0.194793 1 O py 39 0.194793 2 O py + 6 0.165533 1 O py 36 0.165533 2 O py + 11 0.125661 1 O px 41 0.125661 2 O px Vector 6 Occ=1.000000D+00 E=-6.278815D-01 Symmetry=eu - MO Center= 3.1D-18, 5.2D-18, -5.1D-18, r^2= 7.1D-01 + MO Center= 1.9D-15, -2.4D-15, 2.1D-15, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.273773 1 O py 39 0.273773 2 O py - 36 0.232650 2 O py 6 0.232650 1 O py - 38 0.163818 2 O px 8 0.163818 1 O px + 9 0.252673 1 O py 39 0.252673 2 O py + 6 0.214720 1 O py 36 0.214720 2 O py + 8 -0.194793 1 O px 38 -0.194793 2 O px + 5 -0.165533 1 O px 35 -0.165533 2 O px + 12 0.125661 1 O py 42 0.125661 2 O py Vector 7 Occ=1.000000D+00 E=-5.768685D-01 Symmetry=a1g - MO Center= -7.3D-17, -4.3D-17, -3.1D-15, r^2= 1.0D+00 + MO Center= -4.3D-15, 2.8D-16, 5.2D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.296916 1 O pz 40 -0.296916 2 O pz 7 0.271464 1 O pz 37 -0.271464 2 O pz - 34 -0.258856 2 O s 4 -0.258856 1 O s + 4 -0.258856 1 O s 34 -0.258856 2 O s + 13 0.146685 1 O pz 43 -0.146685 2 O pz + 2 -0.136042 1 O s 32 -0.136042 2 O s Vector 8 Occ=1.000000D+00 E=-2.536303D-01 Symmetry=eg - MO Center= 5.2D-16, -7.5D-16, -1.9D-15, r^2= 9.0D-01 + MO Center= 6.4D-16, 8.1D-16, 2.1D-15, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.375845 1 O py 39 -0.375845 2 O py - 12 0.371586 1 O py 42 -0.371586 2 O py - 6 0.312336 1 O py 36 -0.312336 2 O py + 9 0.294936 1 O py 39 -0.294936 2 O py + 12 0.291594 1 O py 42 -0.291594 2 O py + 6 0.245099 1 O py 36 -0.245099 2 O py + 8 0.233426 1 O px 38 -0.233426 2 O px + 11 0.230781 1 O px 41 -0.230781 2 O px Vector 9 Occ=1.000000D+00 E=-2.536303D-01 Symmetry=eg - MO Center= 3.4D-16, 8.8D-18, -3.7D-16, r^2= 9.0D-01 + MO Center= -6.8D-17, 9.2D-17, -2.1D-15, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.375845 1 O px 38 0.375845 2 O px - 41 0.371586 2 O px 11 -0.371586 1 O px - 35 0.312336 2 O px 5 -0.312336 1 O px + 8 0.294936 1 O px 38 -0.294936 2 O px + 11 0.291594 1 O px 41 -0.291594 2 O px + 5 0.245099 1 O px 35 -0.245099 2 O px + 9 -0.233426 1 O py 39 0.233426 2 O py + 12 -0.230781 1 O py 42 0.230781 2 O py Vector 10 Occ=0.000000D+00 E= 3.071072D-01 Symmetry=a2u - MO Center= 1.9D-17, 1.5D-18, 3.6D-15, r^2= 3.2D+00 + MO Center= -1.6D-15, -1.7D-15, 8.9D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -3.596532 1 O s 34 3.596532 2 O s - 43 -2.332729 2 O pz 13 -2.332729 1 O pz - 40 -0.337107 2 O pz 10 -0.337107 1 O pz - 2 -0.271831 1 O s 32 0.271831 2 O s - 51 0.176452 2 O d 0 21 -0.176452 1 O d 0 + 4 3.596532 1 O s 34 -3.596532 2 O s + 13 2.332729 1 O pz 43 2.332729 2 O pz + 10 0.337107 1 O pz 40 0.337107 2 O pz + 2 0.271831 1 O s 32 -0.271831 2 O s + 21 0.176452 1 O d 0 51 -0.176452 2 O d 0 Vector 11 Occ=0.000000D+00 E= 4.789690D-01 Symmetry=eu - MO Center= 1.1D-18, -8.3D-19, 4.7D-17, r^2= 2.1D+00 + MO Center= 3.3D-16, 5.8D-16, -9.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.557300 1 O px 41 -0.557300 2 O px - 42 0.411562 2 O py 12 0.411562 1 O py - 8 0.379475 1 O px 38 0.379475 2 O px - 39 -0.280240 2 O py 9 -0.280240 1 O py + 12 0.530943 1 O py 42 0.530943 2 O py + 11 -0.445047 1 O px 41 -0.445047 2 O px + 9 -0.361528 1 O py 39 -0.361528 2 O py + 8 0.303040 1 O px 38 0.303040 2 O px + 6 -0.132241 1 O py 36 -0.132241 2 O py Vector 12 Occ=0.000000D+00 E= 4.789690D-01 Symmetry=eu - MO Center= 2.3D-18, 3.0D-18, 1.1D-16, r^2= 2.1D+00 + MO Center= -4.6D-19, -3.8D-19, 7.3D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.557300 1 O py 42 0.557300 2 O py - 41 0.411562 2 O px 11 0.411562 1 O px - 39 -0.379475 2 O py 9 -0.379475 1 O py - 8 -0.280240 1 O px 38 -0.280240 2 O px + 11 0.530943 1 O px 41 0.530943 2 O px + 12 0.445047 1 O py 42 0.445047 2 O py + 8 -0.361528 1 O px 38 -0.361528 2 O px + 9 -0.303040 1 O py 39 -0.303040 2 O py + 5 -0.132241 1 O px 35 -0.132241 2 O px Vector 13 Occ=0.000000D+00 E= 5.263447D-01 Symmetry=a1g - MO Center= 4.6D-16, -2.8D-16, 1.5D-15, r^2= 2.9D+00 + MO Center= -1.0D-17, 6.0D-18, -1.3D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -1.103148 2 O pz 13 1.103148 1 O pz + 13 1.103148 1 O pz 43 -1.103148 2 O pz 10 -0.407834 1 O pz 40 0.407834 2 O pz 4 -0.341012 1 O s 34 -0.341012 2 O s + 7 -0.128574 1 O pz 37 0.128574 2 O pz + 21 0.036711 1 O d 0 51 0.036711 2 O d 0 Vector 14 Occ=0.000000D+00 E= 6.201624D-01 Symmetry=eg - MO Center= 2.2D-16, -1.0D-16, -2.8D-16, r^2= 2.6D+00 + MO Center= 1.8D-15, 1.6D-15, 3.6D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.286625 1 O px 41 1.286625 2 O px - 12 0.610016 1 O py 42 -0.610016 2 O py - 38 -0.420257 2 O px 8 0.420257 1 O px - 39 0.199253 2 O py 9 -0.199253 1 O py - 5 0.173953 1 O px 35 -0.173953 2 O px + 11 1.066204 1 O px 41 -1.066204 2 O px + 12 0.943786 1 O py 42 -0.943786 2 O py + 8 -0.348260 1 O px 38 0.348260 2 O px + 9 -0.308274 1 O py 39 0.308274 2 O py + 5 -0.144152 1 O px 35 0.144152 2 O px Vector 15 Occ=0.000000D+00 E= 6.201624D-01 Symmetry=eg - MO Center= 2.2D-16, 5.3D-16, -4.5D-16, r^2= 2.6D+00 + MO Center= -2.0D-16, 2.3D-16, 9.2D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.286625 1 O py 42 1.286625 2 O py - 41 0.610016 2 O px 11 -0.610016 1 O px - 39 -0.420257 2 O py 9 0.420257 1 O py - 8 0.199253 1 O px 38 -0.199253 2 O px - 36 -0.173953 2 O py 6 0.173953 1 O py + 12 1.066204 1 O py 42 -1.066204 2 O py + 11 -0.943786 1 O px 41 0.943786 2 O px + 9 -0.348260 1 O py 39 0.348260 2 O py + 8 0.308274 1 O px 38 -0.308274 2 O px + 6 -0.144152 1 O py 36 0.144152 2 O py Vector 16 Occ=0.000000D+00 E= 6.388054D-01 Symmetry=a2u - MO Center= -8.0D-16, -3.7D-16, 1.4D-13, r^2= 1.3D+00 + MO Center= -7.9D-17, 2.8D-17, 1.1D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.522585 1 O s 34 -1.522585 2 O s 13 1.153158 1 O pz 43 1.153158 2 O pz - 37 -0.382016 2 O pz 7 -0.382016 1 O pz - 40 -0.366078 2 O pz 10 -0.366078 1 O pz - 51 -0.317306 2 O d 0 21 0.317306 1 O d 0 + 7 -0.382016 1 O pz 37 -0.382016 2 O pz + 10 -0.366078 1 O pz 40 -0.366078 2 O pz + 21 0.317306 1 O d 0 51 -0.317306 2 O d 0 Vector 17 Occ=0.000000D+00 E= 6.497657D-01 Symmetry=a1g - MO Center= 2.4D-15, -1.5D-15, -1.5D-13, r^2= 1.4D+00 + MO Center= 9.4D-17, 8.5D-17, -1.2D-13, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.915534 2 O s 4 -0.915534 1 O s - 32 0.897006 2 O s 2 0.897006 1 O s + 4 -0.915534 1 O s 34 -0.915534 2 O s + 2 0.897006 1 O s 32 0.897006 2 O s 1 0.309973 1 O s 31 0.309973 2 O s - 33 0.180597 2 O s 3 0.180597 1 O s + 3 0.180597 1 O s 33 0.180597 2 O s + 21 0.128595 1 O d 0 51 0.128595 2 O d 0 Vector 18 Occ=0.000000D+00 E= 1.163232D+00 Symmetry=b1g - MO Center= -1.2D-17, -7.2D-18, -1.2D-16, r^2= 9.7D-01 + MO Center= -4.1D-16, -4.7D-16, 1.0D-17, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.623195 1 O d 2 53 -0.623195 2 O d 2 + 23 0.623195 1 O d 2 53 0.623195 2 O d 2 Vector 19 Occ=0.000000D+00 E= 1.163232D+00 Symmetry=b2g - MO Center= -4.2D-17, 7.0D-17, 1.2D-16, r^2= 9.7D-01 + MO Center= -2.3D-16, 5.4D-17, -5.2D-18, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.623195 2 O d -2 19 0.623195 1 O d -2 + 19 0.623195 1 O d -2 49 0.623195 2 O d -2 + + Vector 20 Occ=0.000000D+00 E= 1.166000D+00 Symmetry=a2u + MO Center= 2.9D-17, -2.3D-17, -4.2D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 8.251578 1 O s 34 -8.251578 2 O s + 13 3.336450 1 O pz 43 3.336450 2 O pz + 10 1.231655 1 O pz 40 1.231655 2 O pz + 2 -0.748058 1 O s 32 0.748058 2 O s + 21 0.728779 1 O d 0 51 -0.728779 2 O d 0 + + Vector 21 Occ=0.000000D+00 E= 1.384702D+00 Symmetry=eu + MO Center= 1.4D-17, -1.1D-17, 7.7D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.458443 1 O d 1 52 -0.458443 2 O d 1 + 20 -0.395868 1 O d -1 50 0.395868 2 O d -1 + 8 0.162642 1 O px 38 0.162642 2 O px + 9 0.140442 1 O py 39 0.140442 2 O py + 5 0.071439 1 O px 35 0.071439 2 O px + + Vector 22 Occ=0.000000D+00 E= 1.384702D+00 Symmetry=eu + MO Center= 1.4D-17, 2.2D-16, 7.9D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.458443 1 O d -1 50 -0.458443 2 O d -1 + 22 0.395868 1 O d 1 52 -0.395868 2 O d 1 + 9 -0.162642 1 O py 39 -0.162642 2 O py + 8 0.140442 1 O px 38 0.140442 2 O px + 6 -0.071439 1 O py 36 -0.071439 2 O py + + Vector 23 Occ=0.000000D+00 E= 1.662361D+00 Symmetry=b2u + MO Center= -3.0D-17, -2.4D-17, 1.4D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.828400 1 O d 2 53 -0.828400 2 O d 2 + + Vector 24 Occ=0.000000D+00 E= 1.662361D+00 Symmetry=b1u + MO Center= -1.1D-17, 1.5D-17, -2.2D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.828400 1 O d -2 49 -0.828400 2 O d -2 + + Vector 25 Occ=0.000000D+00 E= 2.186854D+00 Symmetry=a1g + MO Center= -8.4D-17, -3.3D-17, 3.4D-13, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.986650 1 O d 0 51 0.986650 2 O d 0 + 13 0.866643 1 O pz 43 -0.866643 2 O pz + 2 -0.808518 1 O s 32 -0.808518 2 O s + 10 -0.541155 1 O pz 40 0.541155 2 O pz + 4 0.403280 1 O s 34 0.403280 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.233309D+00 Symmetry=eg + MO Center= -4.0D-15, 4.7D-15, -7.0D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.058464 1 O d -1 50 1.058464 2 O d -1 + 22 0.895954 1 O d 1 52 0.895954 2 O d 1 + 12 0.627850 1 O py 42 -0.627850 2 O py + 11 -0.531453 1 O px 41 0.531453 2 O px + 9 0.191624 1 O py 39 -0.191624 2 O py + + Vector 27 Occ=0.000000D+00 E= 2.233309D+00 Symmetry=eg + MO Center= -1.6D-14, -1.3D-14, -7.1D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.058464 1 O d 1 52 1.058464 2 O d 1 + 20 -0.895954 1 O d -1 50 -0.895954 2 O d -1 + 11 -0.627850 1 O px 41 0.627850 2 O px + 12 -0.531453 1 O py 42 0.531453 2 O py + 8 -0.191624 1 O px 38 0.191624 2 O px + + Vector 28 Occ=0.000000D+00 E= 2.235275D+00 Symmetry=a2u + MO Center= 2.0D-14, 8.4D-15, -3.4D-13, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.643348 1 O s 34 -4.643348 2 O s + 13 2.063125 1 O pz 43 2.063125 2 O pz + 21 1.485537 1 O d 0 51 -1.485537 2 O d 0 + 10 1.354571 1 O pz 40 1.354571 2 O pz + 2 0.611966 1 O s 32 -0.611966 2 O s + + Vector 29 Occ=0.000000D+00 E= 3.409623D+00 Symmetry=eu + MO Center= -1.3D-17, 9.8D-18, 1.1D-15, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.786972 1 O py 39 0.786972 2 O py + 6 -0.684133 1 O py 36 -0.684133 2 O py + 8 -0.603439 1 O px 38 -0.603439 2 O px + 5 0.524583 1 O px 35 0.524583 2 O px + 12 -0.293324 1 O py 42 -0.293324 2 O py + + Vector 30 Occ=0.000000D+00 E= 3.409623D+00 Symmetry=eu + MO Center= 9.2D-18, 7.1D-18, -3.8D-16, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.786972 1 O px 38 0.786972 2 O px + 5 -0.684133 1 O px 35 -0.684133 2 O px + 9 0.603439 1 O py 39 0.603439 2 O py + 6 -0.524583 1 O py 36 -0.524583 2 O py + 11 -0.293324 1 O px 41 -0.293324 2 O px + + Vector 31 Occ=0.000000D+00 E= 3.662606D+00 Symmetry=a1g + MO Center= 1.3D-17, 9.1D-18, 4.6D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.744271 1 O pz 40 0.744271 2 O pz + 7 0.717303 1 O pz 37 -0.717303 2 O pz + 13 0.326441 1 O pz 43 -0.326441 2 O pz + 27 0.300747 1 O f 0 57 -0.300747 2 O f 0 + 21 -0.163405 1 O d 0 51 -0.163405 2 O d 0 + + Vector 32 Occ=0.000000D+00 E= 3.780663D+00 Symmetry=eg + MO Center= 3.5D-17, 3.7D-17, -2.4D-16, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.981983 1 O px 38 -0.981983 2 O px + 9 0.705039 1 O py 39 -0.705039 2 O py + 5 -0.680355 1 O px 35 0.680355 2 O px + 6 -0.488477 1 O py 36 0.488477 2 O py + 11 -0.354601 1 O px 41 0.354601 2 O px + + Vector 33 Occ=0.000000D+00 E= 3.780663D+00 Symmetry=eg + MO Center= 6.2D-17, -1.7D-17, -1.7D-15, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.981983 1 O py 39 -0.981983 2 O py + 8 -0.705039 1 O px 38 0.705039 2 O px + 6 -0.680355 1 O py 36 0.680355 2 O py + 5 0.488477 1 O px 35 -0.488477 2 O px + 12 -0.354601 1 O py 42 0.354601 2 O py + + Vector 34 Occ=0.000000D+00 E= 4.503955D+00 Symmetry=b2g + MO Center= 9.3D-17, -4.7D-17, 2.8D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.632855 1 O f -2 55 -0.632855 2 O f -2 + 19 -0.136822 1 O d -2 49 -0.136822 2 O d -2 + 14 0.064956 1 O d -2 44 0.064956 2 O d -2 + + Vector 35 Occ=0.000000D+00 E= 4.503955D+00 Symmetry=b1g + MO Center= -1.2D-16, -1.1D-16, -2.8D-17, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.632855 1 O f 2 59 -0.632855 2 O f 2 + 23 -0.136822 1 O d 2 53 -0.136822 2 O d 2 + 18 0.064956 1 O d 2 48 0.064956 2 O d 2 + + Vector 36 Occ=0.000000D+00 E= 4.548267D+00 Symmetry=a2u + MO Center= -1.9D-17, 7.9D-18, -5.5D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.960961 1 O s 34 -5.960961 2 O s + 10 3.437257 1 O pz 40 3.437257 2 O pz + 13 2.034280 1 O pz 43 2.034280 2 O pz + 21 1.506210 1 O d 0 51 -1.506210 2 O d 0 + 7 -0.848171 1 O pz 37 -0.848171 2 O pz + + Vector 37 Occ=0.000000D+00 E= 4.701161D+00 Symmetry=eu + MO Center= 2.8D-17, 9.9D-18, 8.3D-17, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.511399 1 O f 1 58 0.511399 2 O f 1 + 17 0.355534 1 O d 1 47 -0.355534 2 O d 1 + 22 -0.233933 1 O d 1 52 0.233933 2 O d 1 + 26 -0.124255 1 O f -1 56 -0.124255 2 O f -1 + 15 -0.086384 1 O d -1 45 0.086384 2 O d -1 + + Vector 38 Occ=0.000000D+00 E= 4.701161D+00 Symmetry=eu + MO Center= -1.1D-17, -5.5D-18, 1.2D-15, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.511399 1 O f -1 56 0.511399 2 O f -1 + 15 0.355534 1 O d -1 45 -0.355534 2 O d -1 + 20 -0.233933 1 O d -1 50 0.233933 2 O d -1 + 28 0.124255 1 O f 1 58 0.124255 2 O f 1 + 17 0.086384 1 O d 1 47 -0.086384 2 O d 1 + + Vector 39 Occ=0.000000D+00 E= 4.772149D+00 Symmetry=eu + MO Center= 3.7D-17, 8.8D-18, 6.5D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.657870 1 O f -3 54 0.657870 2 O f -3 + 30 -0.200053 1 O f 3 60 -0.200053 2 O f 3 + + Vector 40 Occ=0.000000D+00 E= 4.772149D+00 Symmetry=eu + MO Center= -2.2D-17, -4.0D-17, 4.3D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.657870 1 O f 3 60 0.657870 2 O f 3 + 24 0.200053 1 O f -3 54 0.200053 2 O f -3 + + Vector 41 Occ=0.000000D+00 E= 5.138491D+00 Symmetry=a1g + MO Center= 6.5D-18, 5.2D-18, 4.9D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.553352 1 O d 0 46 0.553352 2 O d 0 + 2 -0.467381 1 O s 32 -0.467381 2 O s + 7 -0.362050 1 O pz 37 0.362050 2 O pz + 3 0.348941 1 O s 33 0.348941 2 O s + 1 -0.341485 1 O s 31 -0.341485 2 O s + + Vector 42 Occ=0.000000D+00 E= 5.218000D+00 Symmetry=eg + MO Center= -2.7D-17, -5.9D-18, -4.4D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.694849 1 O f 3 60 -0.694849 2 O f 3 + 24 0.218376 1 O f -3 54 -0.218376 2 O f -3 + + Vector 43 Occ=0.000000D+00 E= 5.218000D+00 Symmetry=eg + MO Center= 1.0D-17, 6.5D-17, -6.6D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.694849 1 O f -3 54 -0.694849 2 O f -3 + 30 -0.218376 1 O f 3 60 0.218376 2 O f 3 + + Vector 44 Occ=0.000000D+00 E= 5.729810D+00 Symmetry=a2u + MO Center= -2.2D-18, 9.5D-18, 6.3D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.293582 1 O s 34 -2.293582 2 O s + 10 1.253213 1 O pz 40 1.253213 2 O pz + 13 0.903531 1 O pz 21 0.901322 1 O d 0 + 43 0.903531 2 O pz 51 -0.901322 2 O d 0 + 27 0.870683 1 O f 0 57 0.870683 2 O f 0 + + Vector 45 Occ=0.000000D+00 E= 5.986017D+00 Symmetry=b2g + MO Center= -7.4D-18, -1.6D-17, 2.7D-14, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.815979 1 O d -2 44 0.815979 2 O d -2 + 19 -0.365018 1 O d -2 49 -0.365018 2 O d -2 + 25 -0.044334 1 O f -2 55 0.044334 2 O f -2 + + Vector 46 Occ=0.000000D+00 E= 5.986017D+00 Symmetry=b1g + MO Center= -2.6D-17, -4.6D-17, 1.0D-13, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.815979 1 O d 2 48 0.815979 2 O d 2 + 23 -0.365018 1 O d 2 53 -0.365018 2 O d 2 + 29 -0.044334 1 O f 2 59 0.044334 2 O f 2 + + Vector 47 Occ=0.000000D+00 E= 6.002712D+00 Symmetry=b1u + MO Center= -2.4D-16, -9.5D-17, -2.6D-14, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.598672 1 O f -2 55 0.598672 2 O f -2 + 14 0.565950 1 O d -2 44 -0.565950 2 O d -2 + 19 -0.183989 1 O d -2 49 0.183989 2 O d -2 + + Vector 48 Occ=0.000000D+00 E= 6.002713D+00 Symmetry=b2u + MO Center= -1.3D-20, -5.1D-17, -1.0D-13, r^2= 6.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.598672 1 O f 2 59 0.598672 2 O f 2 + 18 0.565950 1 O d 2 48 -0.565950 2 O d 2 + 23 -0.183989 1 O d 2 53 0.183989 2 O d 2 + + Vector 49 Occ=0.000000D+00 E= 6.261056D+00 Symmetry=b2u + MO Center= -5.0D-16, -2.5D-16, -5.1D-15, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.614519 1 O d 2 29 -0.617433 1 O f 2 + 48 -0.614519 2 O d 2 59 -0.617433 2 O f 2 + 23 -0.544476 1 O d 2 53 0.544476 2 O d 2 + + Vector 50 Occ=0.000000D+00 E= 6.261056D+00 Symmetry=b1u + MO Center= -1.4D-16, -6.7D-15, -1.4D-15, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.614519 1 O d -2 25 -0.617433 1 O f -2 + 44 -0.614519 2 O d -2 55 -0.617433 2 O f -2 + 19 -0.544476 1 O d -2 49 0.544476 2 O d -2 + + Vector 51 Occ=0.000000D+00 E= 6.267554D+00 Symmetry=eg + MO Center= -2.9D-15, 3.5D-15, 1.6D-14, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.876099 1 O d -1 50 0.876099 2 O d -1 + 22 0.837537 1 O d 1 52 0.837537 2 O d 1 + 15 -0.572992 1 O d -1 45 -0.572992 2 O d -1 + 17 -0.547771 1 O d 1 47 -0.547771 2 O d 1 + 9 0.466394 1 O py 39 -0.466394 2 O py + + Vector 52 Occ=0.000000D+00 E= 6.267554D+00 Symmetry=eg + MO Center= 3.8D-15, 3.7D-15, 9.6D-15, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.876099 1 O d 1 52 -0.876099 2 O d 1 + 20 0.837537 1 O d -1 50 0.837537 2 O d -1 + 17 0.572992 1 O d 1 47 0.572992 2 O d 1 + 15 -0.547771 1 O d -1 45 -0.547771 2 O d -1 + 8 0.466394 1 O px 38 -0.466394 2 O px + + Vector 53 Occ=0.000000D+00 E= 6.592140D+00 Symmetry=eu + MO Center= -8.5D-18, 1.7D-17, -1.7D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.627777 1 O d -1 45 -0.627777 2 O d -1 + 17 0.446591 1 O d 1 47 -0.446591 2 O d 1 + 20 -0.319578 1 O d -1 50 0.319578 2 O d -1 + 26 -0.310596 1 O f -1 56 -0.310596 2 O f -1 + 22 -0.227343 1 O d 1 52 0.227343 2 O d 1 + + Vector 54 Occ=0.000000D+00 E= 6.592140D+00 Symmetry=eu + MO Center= 4.2D-17, 3.9D-17, -8.6D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.627777 1 O d 1 47 -0.627777 2 O d 1 + 15 -0.446591 1 O d -1 45 0.446591 2 O d -1 + 22 -0.319578 1 O d 1 52 0.319578 2 O d 1 + 28 -0.310596 1 O f 1 58 -0.310596 2 O f 1 + 20 0.227343 1 O d -1 50 -0.227343 2 O d -1 + + Vector 55 Occ=0.000000D+00 E= 7.031589D+00 Symmetry=a1g + MO Center= -8.2D-18, -7.5D-18, -1.6D-14, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.234177 1 O s 32 2.234177 2 O s + 1 1.623959 1 O s 31 1.623959 2 O s + 3 -1.307397 1 O s 33 -1.307397 2 O s + 4 -0.902214 1 O s 34 -0.902214 2 O s + 21 -0.707283 1 O d 0 51 -0.707283 2 O d 0 + + Vector 56 Occ=0.000000D+00 E= 7.175119D+00 Symmetry=a2u + MO Center= -1.2D-17, -1.0D-17, 3.5D-14, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.829058 1 O d 0 46 -0.829058 2 O d 0 + 2 -0.747141 1 O s 32 0.747141 2 O s + 3 0.619993 1 O s 33 -0.619993 2 O s + 1 -0.614188 1 O s 31 0.614188 2 O s + 21 -0.420268 1 O d 0 51 0.420268 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.785040D+00 Symmetry=eg + MO Center= 2.5D-17, 4.8D-18, -1.2D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.865761 1 O f 1 58 0.865761 2 O f 1 + 8 0.843675 1 O px 38 -0.843675 2 O px + 22 -0.777487 1 O d 1 26 -0.778256 1 O f -1 + 52 -0.777487 2 O d 1 56 0.778256 2 O f -1 + 9 -0.758402 1 O py 39 0.758402 2 O py + + Vector 58 Occ=0.000000D+00 E= 7.785040D+00 Symmetry=eg + MO Center= 2.0D-17, 2.5D-17, -1.2D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.865761 1 O f -1 56 -0.865761 2 O f -1 + 9 0.843675 1 O py 39 -0.843675 2 O py + 20 0.777487 1 O d -1 28 -0.778256 1 O f 1 + 50 0.777487 2 O d -1 58 0.778256 2 O f 1 + 8 0.758402 1 O px 38 -0.758402 2 O px + + Vector 59 Occ=0.000000D+00 E= 7.789809D+00 Symmetry=a1g + MO Center= 1.8D-18, 6.2D-19, -1.1D-14, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.080869 1 O s 33 1.080869 2 O s + 21 -0.781386 1 O d 0 51 -0.781386 2 O d 0 + 27 -0.636594 1 O f 0 57 0.636594 2 O f 0 + 16 0.577273 1 O d 0 46 0.577273 2 O d 0 + 7 0.550393 1 O pz 37 -0.550393 2 O pz + + Vector 60 Occ=0.000000D+00 E= 1.661185D+01 Symmetry=a2u + MO Center= 3.3D-19, 3.2D-19, -8.8D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 5.600032 1 O s 32 -5.600032 2 O s + 10 5.268461 1 O pz 40 5.268461 2 O pz + 1 3.427066 1 O s 31 -3.427066 2 O s + 4 3.247750 1 O s 34 -3.247750 2 O s + 21 2.361197 1 O d 0 51 -2.361197 2 O d 0 DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.923959D+01 Symmetry=a1g - MO Center= -8.8D-35, -1.4D-50, 6.3D-17, r^2= 2.9D-01 + MO Center= 1.8D-36, 1.4D-36, -6.0D-17, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.687384 1 O s 31 -0.687384 2 O s + 1 0.687384 1 O s 31 0.687384 2 O s + 3 0.035971 1 O s 33 0.035971 2 O s Vector 2 Occ=1.000000D+00 E=-1.923871D+01 Symmetry=a2u - MO Center= -1.1D-33, -1.2D-33, -8.3D-17, r^2= 2.9D-01 + MO Center= 1.2D-35, 1.2D-35, 2.1D-16, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.687878 1 O s 31 0.687878 2 O s + 1 0.687878 1 O s 31 -0.687878 2 O s + 3 0.035006 1 O s 33 -0.035006 2 O s Vector 3 Occ=1.000000D+00 E=-1.394812D+00 Symmetry=a1g - MO Center= 4.0D-33, 5.9D-34, -1.1D-17, r^2= 3.5D-01 + MO Center= -1.7D-16, 7.4D-17, 1.4D-17, r^2= 3.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.337437 1 O s 32 0.337437 2 O s + 10 0.138323 1 O pz 40 -0.138323 2 O pz + 7 0.133035 1 O pz 37 -0.133035 2 O pz + 4 0.117349 1 O s 34 0.117349 2 O s + 3 0.095043 1 O s 33 0.095043 2 O s Vector 4 Occ=1.000000D+00 E=-7.066204D-01 Symmetry=a2u - MO Center= -5.3D-18, -5.1D-18, 5.2D-16, r^2= 1.0D+00 + MO Center= 3.0D-32, 3.7D-32, 1.2D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.382255 1 O s 32 -0.382255 2 O s - 34 -0.320876 2 O s 4 0.320876 1 O s + 4 0.320876 1 O s 34 -0.320876 2 O s + 10 -0.114561 1 O pz 40 -0.114561 2 O pz + 3 0.113647 1 O s 33 -0.113647 2 O s + 7 -0.105662 1 O pz 37 -0.105662 2 O pz Vector 5 Occ=1.000000D+00 E=-5.325429D-01 Symmetry=a1g - MO Center= 8.4D-32, -2.1D-31, -6.5D-16, r^2= 1.1D+00 + MO Center= 1.5D-30, 1.2D-30, -4.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.290055 1 O pz 40 -0.290055 2 O pz - 4 -0.277196 1 O s 34 -0.277196 2 O s - 7 0.264765 1 O pz 37 -0.264765 2 O pz - 13 0.154098 1 O pz 43 -0.154098 2 O pz + 10 -0.290055 1 O pz 40 0.290055 2 O pz + 4 0.277196 1 O s 34 0.277196 2 O s + 7 -0.264765 1 O pz 37 0.264765 2 O pz + 13 -0.154098 1 O pz 43 0.154098 2 O pz + 2 0.133182 1 O s 32 0.133182 2 O s Vector 6 Occ=1.000000D+00 E=-5.301467D-01 Symmetry=eu - MO Center= -6.6D-18, -2.7D-16, -2.2D-15, r^2= 7.5D-01 + MO Center= 1.5D-16, 2.3D-17, 4.7D-17, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.298720 2 O py 9 0.298720 1 O py - 36 0.251234 2 O py 6 0.251234 1 O py - 42 0.182169 2 O py 12 0.182169 1 O py + 8 0.299011 1 O px 38 0.299011 2 O px + 5 0.251479 1 O px 35 0.251479 2 O px + 11 0.182346 1 O px 41 0.182346 2 O px + 9 0.047313 1 O py 39 0.047313 2 O py + 6 0.039791 1 O py 36 0.039791 2 O py Vector 7 Occ=1.000000D+00 E=-5.301467D-01 Symmetry=eu - MO Center= 4.8D-31, 1.4D-31, -6.1D-17, r^2= 7.5D-01 + MO Center= 8.1D-18, -1.1D-17, -2.3D-16, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.298720 1 O px 38 0.298720 2 O px - 35 0.251234 2 O px 5 0.251234 1 O px - 11 0.182169 1 O px 41 0.182169 2 O px + 9 0.299011 1 O py 39 0.299011 2 O py + 6 0.251479 1 O py 36 0.251479 2 O py + 12 0.182346 1 O py 42 0.182346 2 O py + 8 -0.047313 1 O px 38 -0.047313 2 O px + 5 -0.039791 1 O px 35 -0.039791 2 O px Vector 8 Occ=0.000000D+00 E=-5.784425D-02 Symmetry=eg - MO Center= -3.2D-16, 4.3D-17, 1.8D-15, r^2= 1.0D+00 + MO Center= 1.3D-16, 2.1D-16, -1.1D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -0.472290 2 O px 11 0.472290 1 O px - 38 -0.348785 2 O px 8 0.348785 1 O px - 35 -0.291085 2 O px 5 0.291085 1 O px + 11 0.337440 1 O px 41 -0.337440 2 O px + 12 0.330527 1 O py 42 -0.330527 2 O py + 8 0.249198 1 O px 38 -0.249198 2 O px + 9 0.244093 1 O py 39 -0.244093 2 O py + 5 0.207973 1 O px 35 -0.207973 2 O px Vector 9 Occ=0.000000D+00 E=-5.784425D-02 Symmetry=eg - MO Center= 2.2D-16, -2.8D-15, 7.3D-17, r^2= 1.0D+00 + MO Center= -3.1D-16, -9.0D-17, 5.8D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.472290 2 O py 12 0.472290 1 O py - 39 -0.348785 2 O py 9 0.348785 1 O py - 36 -0.291085 2 O py 6 0.291085 1 O py + 12 -0.337440 1 O py 42 0.337440 2 O py + 11 0.330527 1 O px 41 -0.330527 2 O px + 9 -0.249198 1 O py 39 0.249198 2 O py + 8 0.244093 1 O px 38 -0.244093 2 O px + 6 -0.207973 1 O py 36 0.207973 2 O py - Vector 10 Occ=0.000000D+00 E= 3.288424D-01 Symmetry=a2u - MO Center= 6.0D-18, 7.9D-18, -6.1D-16, r^2= 3.3D+00 + Vector 10 Occ=0.000000D+00 E= 3.288425D-01 Symmetry=a2u + MO Center= 3.4D-16, 7.0D-16, 8.2D-16, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 3.843037 1 O s 34 -3.843037 2 O s - 13 2.455193 1 O pz 43 2.455193 2 O pz - 40 0.331854 2 O pz 10 0.331854 1 O pz - 32 -0.263163 2 O s 2 0.263163 1 O s + 13 2.455192 1 O pz 43 2.455192 2 O pz + 10 0.331854 1 O pz 40 0.331854 2 O pz + 2 0.263163 1 O s 32 -0.263163 2 O s 21 0.204387 1 O d 0 51 -0.204387 2 O d 0 Vector 11 Occ=0.000000D+00 E= 5.095497D-01 Symmetry=eu - MO Center= -6.7D-17, -9.1D-17, -1.4D-15, r^2= 2.1D+00 + MO Center= 2.1D-15, 1.9D-15, -3.7D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.523361 1 O py 42 -0.523361 2 O py - 11 -0.448426 1 O px 41 -0.448426 2 O px - 9 0.373860 1 O py 39 0.373860 2 O py - 8 0.320331 1 O px 38 0.320331 2 O px + 11 0.518769 1 O px 41 0.518769 2 O px + 12 0.453730 1 O py 42 0.453730 2 O py + 8 -0.370580 1 O px 38 -0.370580 2 O px + 9 -0.324120 1 O py 39 -0.324120 2 O py + 5 -0.129974 1 O px 35 -0.129974 2 O px Vector 12 Occ=0.000000D+00 E= 5.095497D-01 Symmetry=eu - MO Center= 3.5D-16, -3.7D-16, -1.7D-15, r^2= 2.1D+00 + MO Center= 6.7D-15, -7.6D-15, -4.2D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.523361 1 O px 41 0.523361 2 O px - 12 -0.448426 1 O py 42 -0.448426 2 O py - 8 -0.373860 1 O px 38 -0.373860 2 O px - 9 0.320331 1 O py 39 0.320331 2 O py + 12 0.518769 1 O py 42 0.518769 2 O py + 11 -0.453730 1 O px 41 -0.453730 2 O px + 9 -0.370580 1 O py 39 -0.370580 2 O py + 8 0.324120 1 O px 38 0.324120 2 O px + 6 -0.129974 1 O py 36 -0.129974 2 O py Vector 13 Occ=0.000000D+00 E= 5.340262D-01 Symmetry=a1g - MO Center= -1.3D-17, 1.1D-16, -3.0D-16, r^2= 2.8D+00 + MO Center= -9.3D-16, 6.7D-16, -1.5D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.109135 1 O pz 43 1.109135 2 O pz - 40 -0.406968 2 O pz 10 0.406968 1 O pz - 4 0.266846 1 O s 34 0.266846 2 O s + 13 1.109135 1 O pz 43 -1.109135 2 O pz + 10 -0.406968 1 O pz 40 0.406968 2 O pz + 4 -0.266846 1 O s 34 -0.266846 2 O s + 7 -0.125836 1 O pz 37 0.125836 2 O pz + 2 -0.056319 1 O s 32 -0.056319 2 O s Vector 14 Occ=0.000000D+00 E= 6.651933D-01 Symmetry=eg - MO Center= 2.3D-17, -7.0D-17, 8.9D-16, r^2= 2.5D+00 + MO Center= 2.0D-16, -2.3D-16, 3.8D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.050088 2 O px 11 -1.050088 1 O px - 42 -0.930542 2 O py 12 0.930542 1 O py - 38 -0.374860 2 O px 8 0.374860 1 O px - 39 0.332185 2 O py 9 -0.332185 1 O py - 35 -0.154825 2 O px 5 0.154825 1 O px + 12 1.064568 1 O py 42 -1.064568 2 O py + 11 -0.913941 1 O px 41 0.913941 2 O px + 9 -0.380029 1 O py 39 0.380029 2 O py + 8 0.326259 1 O px 38 -0.326259 2 O px + 6 -0.156960 1 O py 36 0.156960 2 O py Vector 15 Occ=0.000000D+00 E= 6.651933D-01 Symmetry=eg - MO Center= 5.9D-16, 5.5D-16, 1.2D-15, r^2= 2.5D+00 + MO Center= 1.5D-14, 1.3D-14, 2.9D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -1.050088 2 O py 12 1.050088 1 O py - 41 -0.930542 2 O px 11 0.930542 1 O px - 39 0.374860 2 O py 9 -0.374860 1 O py - 38 0.332185 2 O px 8 -0.332185 1 O px - 36 0.154825 2 O py 6 -0.154825 1 O py + 11 1.064568 1 O px 41 -1.064568 2 O px + 12 0.913941 1 O py 42 -0.913941 2 O py + 8 -0.380029 1 O px 38 0.380029 2 O px + 9 -0.326259 1 O py 39 0.326259 2 O py + 5 -0.156960 1 O px 35 0.156960 2 O px Vector 16 Occ=0.000000D+00 E= 6.737655D-01 Symmetry=a1g - MO Center= -3.6D-16, 5.5D-16, 1.7D-13, r^2= 1.5D+00 + MO Center= -7.9D-15, 5.1D-15, 1.8D-13, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.936365 1 O s 34 0.936365 2 O s - 2 -0.905175 1 O s 32 -0.905175 2 O s - 31 -0.312595 2 O s 1 -0.312595 1 O s - 3 -0.175231 1 O s 33 -0.175231 2 O s + 4 -0.936365 1 O s 34 -0.936365 2 O s + 2 0.905175 1 O s 32 0.905175 2 O s + 1 0.312595 1 O s 31 0.312595 2 O s + 3 0.175231 1 O s 33 0.175231 2 O s + 21 0.130845 1 O d 0 51 0.130845 2 O d 0 Vector 17 Occ=0.000000D+00 E= 6.772717D-01 Symmetry=a2u - MO Center= -6.7D-16, -5.9D-16, -1.8D-13, r^2= 1.1D+00 + MO Center= -1.7D-14, -1.5D-14, -1.7D-13, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.261040 2 O s 4 1.261040 1 O s + 4 1.261040 1 O s 34 -1.261040 2 O s 13 1.001925 1 O pz 43 1.001925 2 O pz 10 -0.392185 1 O pz 40 -0.392185 2 O pz 7 -0.382498 1 O pz 37 -0.382498 2 O pz 21 0.305565 1 O d 0 51 -0.305565 2 O d 0 Vector 18 Occ=0.000000D+00 E= 1.198297D+00 Symmetry=a2u - MO Center= 2.4D-16, 2.6D-17, 2.8D-16, r^2= 2.5D+00 + MO Center= 7.6D-16, 5.5D-16, 3.3D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 8.267419 2 O s 4 -8.267419 1 O s - 13 -3.330077 1 O pz 43 -3.330077 2 O pz - 40 -1.257204 2 O pz 10 -1.257204 1 O pz - 21 -0.753535 1 O d 0 51 0.753535 2 O d 0 - 32 -0.748799 2 O s 2 0.748799 1 O s + 4 8.267419 1 O s 34 -8.267419 2 O s + 13 3.330077 1 O pz 43 3.330077 2 O pz + 10 1.257204 1 O pz 40 1.257204 2 O pz + 21 0.753535 1 O d 0 51 -0.753535 2 O d 0 + 2 -0.748799 1 O s 32 0.748799 2 O s Vector 19 Occ=0.000000D+00 E= 1.203543D+00 Symmetry=b1g - MO Center= 1.2D-17, 5.9D-17, 5.7D-17, r^2= 9.7D-01 + MO Center= -6.9D-17, -3.4D-16, 5.8D-15, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.625036 2 O d 2 23 -0.625036 1 O d 2 + 23 0.625036 1 O d 2 53 0.625036 2 O d 2 + + Vector 20 Occ=0.000000D+00 E= 1.203543D+00 Symmetry=b2g + MO Center= 2.8D-16, -5.4D-17, 5.1D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.625036 1 O d -2 49 0.625036 2 O d -2 + + Vector 21 Occ=0.000000D+00 E= 1.419538D+00 Symmetry=eu + MO Center= -1.8D-16, -3.6D-17, 8.1D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.461113 1 O d 1 52 -0.461113 2 O d 1 + 20 -0.394221 1 O d -1 50 0.394221 2 O d -1 + 8 0.172816 1 O px 38 0.172816 2 O px + 9 0.147746 1 O py 39 0.147746 2 O py + 5 0.076549 1 O px 35 0.076549 2 O px + + Vector 22 Occ=0.000000D+00 E= 1.419538D+00 Symmetry=eu + MO Center= 1.8D-17, 7.3D-16, 7.6D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.461113 1 O d -1 50 -0.461113 2 O d -1 + 22 0.394221 1 O d 1 52 -0.394221 2 O d 1 + 9 -0.172816 1 O py 39 -0.172816 2 O py + 8 0.147746 1 O px 38 0.147746 2 O px + 6 -0.076549 1 O py 36 -0.076549 2 O py + + Vector 23 Occ=0.000000D+00 E= 1.726246D+00 Symmetry=b2u + MO Center= 4.0D-16, -3.9D-17, -5.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.832370 1 O d 2 53 -0.832370 2 O d 2 + + Vector 24 Occ=0.000000D+00 E= 1.726246D+00 Symmetry=b1u + MO Center= 8.1D-17, 1.2D-16, -4.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.832370 1 O d -2 49 -0.832370 2 O d -2 + + Vector 25 Occ=0.000000D+00 E= 2.214611D+00 Symmetry=a1g + MO Center= -4.0D-17, -6.6D-17, 4.4D-13, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.990028 1 O d 0 51 0.990028 2 O d 0 + 13 0.864120 1 O pz 43 -0.864120 2 O pz + 2 -0.820603 1 O s 32 -0.820603 2 O s + 10 -0.540994 1 O pz 40 0.540994 2 O pz + 4 0.407058 1 O s 34 0.407058 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.259315D+00 Symmetry=a2u + MO Center= -2.5D-15, -1.6D-15, -4.5D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.538209 1 O s 34 -4.538209 2 O s + 13 2.020760 1 O pz 43 2.020760 2 O pz + 21 1.474541 1 O d 0 51 -1.474541 2 O d 0 + 10 1.338430 1 O pz 40 1.338430 2 O pz + 2 0.621255 1 O s 32 -0.621255 2 O s + + Vector 27 Occ=0.000000D+00 E= 2.271692D+00 Symmetry=eg + MO Center= 2.5D-15, 2.1D-15, -8.0D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.069667 1 O d 1 52 1.069667 2 O d 1 + 20 -0.893299 1 O d -1 50 -0.893299 2 O d -1 + 11 -0.620928 1 O px 41 0.620928 2 O px + 12 -0.518549 1 O py 42 0.518549 2 O py + 8 -0.207428 1 O px 38 0.207428 2 O px + + Vector 28 Occ=0.000000D+00 E= 2.271692D+00 Symmetry=eg + MO Center= 2.5D-16, -1.2D-16, -6.4D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.069667 1 O d -1 50 1.069667 2 O d -1 + 22 0.893299 1 O d 1 52 0.893299 2 O d 1 + 12 0.620928 1 O py 42 -0.620928 2 O py + 11 -0.518549 1 O px 41 0.518549 2 O px + 9 0.207428 1 O py 39 -0.207428 2 O py + + Vector 29 Occ=0.000000D+00 E= 3.485668D+00 Symmetry=eu + MO Center= 5.9D-17, 5.7D-17, -7.9D-16, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.786898 1 O py 39 0.786898 2 O py + 6 -0.693147 1 O py 36 -0.693147 2 O py + 8 -0.589933 1 O px 38 -0.589933 2 O px + 5 0.519649 1 O px 35 0.519649 2 O px + 12 -0.290900 1 O py 42 -0.290900 2 O py + + Vector 30 Occ=0.000000D+00 E= 3.485668D+00 Symmetry=eu + MO Center= -8.6D-16, -6.7D-16, 2.3D-15, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.786898 1 O px 38 0.786898 2 O px + 5 -0.693147 1 O px 35 -0.693147 2 O px + 9 0.589933 1 O py 39 0.589933 2 O py + 6 -0.519649 1 O py 36 -0.519649 2 O py + 11 -0.290900 1 O px 41 -0.290900 2 O px + + Vector 31 Occ=0.000000D+00 E= 3.685854D+00 Symmetry=a1g + MO Center= 1.5D-17, 1.0D-17, 1.9D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.742041 1 O pz 40 0.742041 2 O pz + 7 0.715737 1 O pz 37 -0.715737 2 O pz + 13 0.322276 1 O pz 43 -0.322276 2 O pz + 27 0.300849 1 O f 0 57 -0.300849 2 O f 0 + 21 -0.168936 1 O d 0 51 -0.168936 2 O d 0 + + Vector 32 Occ=0.000000D+00 E= 3.855844D+00 Symmetry=eg + MO Center= -1.0D-17, 1.1D-17, 1.6D-16, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.979647 1 O py 39 -0.979647 2 O py + 8 -0.695504 1 O px 38 0.695504 2 O px + 6 -0.686538 1 O py 36 0.686538 2 O py + 5 0.487410 1 O px 35 -0.487410 2 O px + 12 -0.354332 1 O py 42 0.354332 2 O py + + Vector 33 Occ=0.000000D+00 E= 3.855844D+00 Symmetry=eg + MO Center= -4.1D-16, 3.3D-17, -2.2D-15, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.979647 1 O px 38 -0.979647 2 O px + 9 0.695504 1 O py 39 -0.695504 2 O py + 5 -0.686538 1 O px 35 0.686538 2 O px + 6 -0.487410 1 O py 36 0.487410 2 O py + 11 -0.354332 1 O px 41 0.354332 2 O px + + Vector 34 Occ=0.000000D+00 E= 4.540793D+00 Symmetry=b2g + MO Center= 2.5D-16, -9.3D-17, 1.1D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.632724 1 O f -2 55 -0.632724 2 O f -2 + 19 -0.140453 1 O d -2 49 -0.140453 2 O d -2 + 14 0.066077 1 O d -2 44 0.066077 2 O d -2 + + Vector 35 Occ=0.000000D+00 E= 4.540793D+00 Symmetry=b1g + MO Center= -2.9D-16, -5.2D-16, -1.1D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.632724 1 O f 2 59 -0.632724 2 O f 2 + 23 -0.140453 1 O d 2 53 -0.140453 2 O d 2 + 18 0.066077 1 O d 2 48 0.066077 2 O d 2 + + Vector 36 Occ=0.000000D+00 E= 4.588916D+00 Symmetry=a2u + MO Center= -8.7D-17, -8.4D-17, 1.1D-14, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.935799 1 O s 34 -5.935799 2 O s + 10 3.441145 1 O pz 40 3.441145 2 O pz + 13 2.025476 1 O pz 43 2.025476 2 O pz + 21 1.507283 1 O d 0 51 -1.507283 2 O d 0 + 7 -0.847257 1 O pz 37 -0.847257 2 O pz + + Vector 37 Occ=0.000000D+00 E= 4.734057D+00 Symmetry=eu + MO Center= 5.6D-17, -9.2D-18, 1.8D-15, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.502145 1 O f -1 56 0.502145 2 O f -1 + 15 0.345827 1 O d -1 45 -0.345827 2 O d -1 + 20 -0.226752 1 O d -1 50 0.226752 2 O d -1 + 28 0.161383 1 O f 1 58 0.161383 2 O f 1 + 17 0.111145 1 O d 1 47 -0.111145 2 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.734057D+00 Symmetry=eu + MO Center= -5.4D-17, 2.8D-17, 1.5D-15, r^2= 6.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.502145 1 O f 1 58 0.502145 2 O f 1 + 17 0.345827 1 O d 1 47 -0.345827 2 O d 1 + 22 -0.226752 1 O d 1 52 0.226752 2 O d 1 + 26 -0.161383 1 O f -1 56 -0.161383 2 O f -1 + 15 -0.111145 1 O d -1 45 0.111145 2 O d -1 + + Vector 39 Occ=0.000000D+00 E= 4.839997D+00 Symmetry=eu + MO Center= -1.6D-17, 3.8D-17, 7.8D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.654736 1 O f 3 60 0.654736 2 O f 3 + 24 0.210082 1 O f -3 54 0.210082 2 O f -3 + + Vector 40 Occ=0.000000D+00 E= 4.839997D+00 Symmetry=eu + MO Center= -6.3D-17, 1.3D-16, 9.2D-15, r^2= 7.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.654736 1 O f -3 54 0.654736 2 O f -3 + 30 -0.210082 1 O f 3 60 -0.210082 2 O f 3 + + Vector 41 Occ=0.000000D+00 E= 5.168606D+00 Symmetry=a1g + MO Center= 6.3D-18, 1.7D-18, 3.9D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.550298 1 O d 0 46 0.550298 2 O d 0 + 2 -0.493561 1 O s 32 -0.493561 2 O s + 7 -0.365255 1 O pz 37 0.365255 2 O pz + 1 -0.357241 1 O s 3 0.357298 1 O s + 31 -0.357241 2 O s 33 0.357298 2 O s + + Vector 42 Occ=0.000000D+00 E= 5.294129D+00 Symmetry=eg + MO Center= 1.4D-17, -2.7D-19, -9.2D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.692087 1 O f -3 54 -0.692087 2 O f -3 + 30 -0.226977 1 O f 3 60 0.226977 2 O f 3 + + Vector 43 Occ=0.000000D+00 E= 5.294129D+00 Symmetry=eg + MO Center= -3.4D-17, -1.9D-16, -7.9D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.692087 1 O f 3 60 -0.692087 2 O f 3 + 24 0.226977 1 O f -3 54 -0.226977 2 O f -3 + + Vector 44 Occ=0.000000D+00 E= 5.768907D+00 Symmetry=a2u + MO Center= 4.5D-18, 5.6D-18, 7.3D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.290045 1 O s 34 -2.290045 2 O s + 10 1.259709 1 O pz 40 1.259709 2 O pz + 13 0.901918 1 O pz 21 0.903151 1 O d 0 + 43 0.901918 2 O pz 51 -0.903151 2 O d 0 + 27 0.872661 1 O f 0 57 0.872661 2 O f 0 + + Vector 45 Occ=0.000000D+00 E= 6.078050D+00 Symmetry=b1u + MO Center= -1.6D-16, -1.4D-16, 1.2D-13, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.663284 1 O f -2 55 0.663284 2 O f -2 + 14 0.494489 1 O d -2 44 -0.494489 2 O d -2 + 19 -0.120068 1 O d -2 49 0.120068 2 O d -2 + + Vector 46 Occ=0.000000D+00 E= 6.078050D+00 Symmetry=b2u + MO Center= -1.5D-16, -1.2D-16, 9.5D-14, r^2= 6.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.663284 1 O f 2 59 0.663284 2 O f 2 + 18 0.494489 1 O d 2 48 -0.494489 2 O d 2 + 23 -0.120067 1 O d 2 53 0.120067 2 O d 2 + + Vector 47 Occ=0.000000D+00 E= 6.095007D+00 Symmetry=b2g + MO Center= 1.1D-16, 1.4D-16, -1.0D-13, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.815886 1 O d -2 44 0.815886 2 O d -2 + 19 -0.360462 1 O d -2 49 -0.360462 2 O d -2 + 25 -0.045105 1 O f -2 55 0.045105 2 O f -2 + + Vector 48 Occ=0.000000D+00 E= 6.095007D+00 Symmetry=b1g + MO Center= 2.1D-17, 9.7D-18, -8.3D-14, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.815886 1 O d 2 48 0.815886 2 O d 2 + 23 -0.360462 1 O d 2 53 -0.360462 2 O d 2 + 29 -0.045105 1 O f 2 59 0.045105 2 O f 2 + + Vector 49 Occ=0.000000D+00 E= 6.323573D+00 Symmetry=eg + MO Center= 1.4D-15, -1.6D-15, 2.8D-14, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.883980 1 O d -1 50 0.883980 2 O d -1 + 22 0.831943 1 O d 1 52 0.831943 2 O d 1 + 15 -0.575472 1 O d -1 45 -0.575472 2 O d -1 + 17 -0.541596 1 O d 1 47 -0.541596 2 O d 1 + 9 0.474247 1 O py 39 -0.474247 2 O py + + Vector 50 Occ=0.000000D+00 E= 6.323573D+00 Symmetry=eg + MO Center= 1.4D-15, 1.6D-15, 2.3D-14, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -0.883980 1 O d 1 52 -0.883980 2 O d 1 + 20 0.831943 1 O d -1 50 0.831943 2 O d -1 + 17 0.575472 1 O d 1 47 0.575472 2 O d 1 + 15 -0.541596 1 O d -1 45 -0.541596 2 O d -1 + 8 0.474247 1 O px 38 -0.474247 2 O px + + Vector 51 Occ=0.000000D+00 E= 6.347351D+00 Symmetry=b1u + MO Center= -2.8D-15, 8.0D-17, -1.6D-14, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.673342 1 O d -2 44 -0.673342 2 O d -2 + 19 -0.556145 1 O d -2 49 0.556145 2 O d -2 + 25 -0.547450 1 O f -2 55 -0.547450 2 O f -2 + + Vector 52 Occ=0.000000D+00 E= 6.347351D+00 Symmetry=b2u + MO Center= 2.6D-16, 1.7D-16, -1.3D-14, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.673342 1 O d 2 48 -0.673342 2 O d 2 + 23 -0.556145 1 O d 2 53 0.556145 2 O d 2 + 29 -0.547450 1 O f 2 59 -0.547450 2 O f 2 + + Vector 53 Occ=0.000000D+00 E= 6.645270D+00 Symmetry=eu + MO Center= -2.8D-17, -6.9D-17, -2.2D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.633235 1 O d 1 47 -0.633235 2 O d 1 + 15 -0.441121 1 O d -1 45 0.441121 2 O d -1 + 22 -0.320703 1 O d 1 52 0.320703 2 O d 1 + 28 -0.311387 1 O f 1 58 -0.311387 2 O f 1 + 20 0.223407 1 O d -1 50 -0.223407 2 O d -1 + + Vector 54 Occ=0.000000D+00 E= 6.645270D+00 Symmetry=eu + MO Center= -3.4D-18, -2.9D-18, -2.8D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.633235 1 O d -1 45 -0.633235 2 O d -1 + 17 0.441121 1 O d 1 47 -0.441121 2 O d 1 + 20 -0.320703 1 O d -1 50 0.320703 2 O d -1 + 26 -0.311387 1 O f -1 56 -0.311387 2 O f -1 + 22 -0.223407 1 O d 1 52 0.223407 2 O d 1 + + Vector 55 Occ=0.000000D+00 E= 7.092226D+00 Symmetry=a1g + MO Center= 8.9D-16, 6.3D-16, -3.2D-14, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 2.219334 1 O s 32 2.219334 2 O s + 1 1.613249 1 O s 31 1.613249 2 O s + 3 -1.295291 1 O s 33 -1.295291 2 O s + 4 -0.895538 1 O s 34 -0.895538 2 O s + 21 -0.715419 1 O d 0 51 -0.715419 2 O d 0 + + Vector 56 Occ=0.000000D+00 E= 7.208881D+00 Symmetry=a2u + MO Center= -2.1D-17, -1.7D-17, 3.0D-14, r^2= 6.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.829848 1 O d 0 46 0.829848 2 O d 0 + 2 0.756520 1 O s 32 -0.756520 2 O s + 1 0.616172 1 O s 3 -0.615334 1 O s + 31 -0.616172 2 O s 33 0.615334 2 O s + 21 0.427664 1 O d 0 51 -0.427664 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.814441D+00 Symmetry=a1g + MO Center= 8.7D-19, 1.3D-18, -1.0D-14, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.093356 1 O s 33 1.093356 2 O s + 21 -0.772321 1 O d 0 51 -0.772321 2 O d 0 + 27 -0.635028 1 O f 0 57 0.635028 2 O f 0 + 16 0.571868 1 O d 0 46 0.571868 2 O d 0 + 7 0.548502 1 O pz 37 -0.548502 2 O pz + + Vector 58 Occ=0.000000D+00 E= 7.826514D+00 Symmetry=eg + MO Center= 1.2D-17, -1.3D-17, -2.4D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 -0.861413 1 O f 1 58 0.861413 2 O f 1 + 8 0.836984 1 O px 38 -0.836984 2 O px + 26 -0.778240 1 O f -1 56 0.778240 2 O f -1 + 22 -0.769220 1 O d 1 52 -0.769220 2 O d 1 + 9 -0.756170 1 O py 39 0.756170 2 O py + + Vector 59 Occ=0.000000D+00 E= 7.826514D+00 Symmetry=eg + MO Center= 3.5D-17, 4.0D-17, -2.3D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.861413 1 O f -1 56 -0.861413 2 O f -1 + 9 0.836984 1 O py 39 -0.836984 2 O py + 28 -0.778240 1 O f 1 58 0.778240 2 O f 1 + 20 0.769220 1 O d -1 50 0.769220 2 O d -1 + 8 0.756170 1 O px 38 -0.756170 2 O px + + Vector 60 Occ=0.000000D+00 E= 1.665594D+01 Symmetry=a2u + MO Center= -1.2D-18, 1.1D-18, -6.4D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 5.597303 1 O s 32 -5.597303 2 O s + 10 5.260402 1 O pz 40 5.260402 2 O pz + 1 3.426056 1 O s 31 -3.426056 2 O s + 4 3.235357 1 O s 34 -3.235357 2 O s + 21 2.356933 1 O d 0 51 -2.356933 2 O d 0 alpha - beta orbital overlaps @@ -1088,33 +1924,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 7 6 5 9 8 10 - overlap 1.000 1.000 0.999 0.999 0.763 0.763 0.999 0.996 0.996 0.998 + beta 1 2 3 4 6 7 5 8 9 10 + overlap 1.000 1.000 0.999 0.999 0.877 0.877 0.999 0.989 0.989 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 14 15 17 16 19 20 18 - overlap 0.997 0.997 0.997 0.958 0.958 0.998 0.997 1.000 1.000 1.000 + beta 12 11 13 15 14 17 16 19 20 18 + overlap 0.999 0.999 0.997 0.997 0.997 0.998 0.997 1.000 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 27 28 26 29 30 - overlap 0.990 0.990 1.000 1.000 1.000 0.948 0.948 1.000 0.997 0.997 + beta 21 22 23 24 25 28 27 26 29 30 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 38 37 39 40 - overlap 1.000 0.993 0.993 1.000 1.000 1.000 0.733 0.733 0.841 0.841 + beta 31 33 32 34 35 36 38 37 40 39 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.997 0.997 1.000 1.000 alpha 41 42 43 44 45 46 47 48 49 50 beta 41 43 42 44 47 48 45 46 52 51 - overlap 1.000 0.972 0.972 1.000 1.000 1.000 0.994 0.994 0.994 0.994 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.994 0.994 0.994 0.994 alpha 51 52 53 54 55 56 57 58 59 60 - beta 49 50 53 54 55 56 58 59 57 60 - overlap 0.916 0.916 0.827 0.827 1.000 1.000 0.959 0.959 1.000 1.000 + beta 49 50 54 53 55 56 58 59 57 60 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- @@ -1138,21 +1974,81 @@ File balance: exchanges= 0 moved= 0 time= 0.0 L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -9.000000 -7.000000 16.000000 + 0 0 0 0 -0.000000 -9.000000 -7.000000 16.000000 - 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 + 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 -7.152228 -4.199507 -2.952722 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 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 -7.152228 -4.199507 -2.952722 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 -0.000000 0.000000 2 0 0 2 -7.959241 -13.684870 -10.274371 16.000000 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 16 + Alpha electrons : 9 + Beta electrons : 7 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 20 + 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: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 5.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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. - Parallel integral file used 8 records with 0 large values + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 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 @@ -1180,14 +2076,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.35 | + | CPU | 0.00 | 0.04 | ---------------------------------------- - | WALL | 0.00 | 0.36 | + | WALL | 0.00 | 0.04 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -150.33589447 0.0D+00 0.38652 0.38652 0.00000 0.00000 4.3 +@ 0 -150.33589447 0.0D+00 0.38652 0.38652 0.00000 0.00000 2.1 @@ -1201,7 +2098,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.05835 -0.38652 - Restricting large step in mode 1 eval= 7.8D-01 step= 4.9D-01 new= 3.0D-01 + Restricting large step in mode 1 eval= 6.0D-01 step= 6.5D-01 new= 3.0D-01 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 NWChem DFT Module ----------------- @@ -1210,6 +2110,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O2, ccCA test + + + Summary of "ao basis" -> "cc-pvtz" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O cc-pvtz 10 30 4s3p2d1f + + + Symmetry analysis of basis + -------------------------- + + a1g 10 + a1u 0 + a2g 0 + a2u 10 + b1g 3 + b1u 3 + b2g 3 + b2u 3 + eg 14 + eu 14 + Caching 1-el integrals General Information @@ -1226,9 +2149,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 60 number of shells: 20 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1256,7 +2179,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 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 + 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. @@ -1268,11 +2191,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + 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 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : @@ -1311,381 +2234,1161 @@ O2, ccCA test 11 eu 12 eu 13 a1g 14 eg 15 eg 16 a1g 17 a2u 18 a2u 19 b1g - Time after variat. SCF: 1.3 - Time prior to 1st pass: 1.3 + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 139164 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.512D+04 #integrals = 2.576D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./o2_ccca.gridpts.0 + Grid_pts file = /scratch/o2_ccca.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 742156 + Max. records in memory = 2 Max. recs in file = 33775025 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.85 12846632 - Stack Space remaining (MW): 131.07 131071413 + Heap Space remaining (MW): 0.00 96 + Stack Space remaining (MW): 131.07 131071388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -150.3536836054 -1.78D+02 2.15D-03 6.90D-02 1.6 + d= 0,ls=0.0,diis 1 -150.3536835895 -1.78D+02 2.15D-03 6.90D-02 2.4 1.94D-03 6.47D-02 - d= 0,ls=0.0,diis 2 -150.3796084868 -2.59D-02 8.59D-04 4.81D-03 1.6 + d= 0,ls=0.0,diis 2 -150.3796084710 -2.59D-02 8.59D-04 4.81D-03 2.5 4.21D-04 2.11D-03 - d= 0,ls=0.0,diis 3 -150.3803082388 -7.00D-04 2.53D-04 1.49D-03 1.7 + d= 0,ls=0.0,diis 3 -150.3803082233 -7.00D-04 2.53D-04 1.49D-03 2.6 2.12D-04 1.41D-03 - d= 0,ls=0.0,diis 4 -150.3807652037 -4.57D-04 2.88D-05 5.86D-06 1.7 + d= 0,ls=0.0,diis 4 -150.3807651883 -4.57D-04 2.88D-05 5.86D-06 2.7 6.11D-06 3.13D-07 - d= 0,ls=0.0,diis 5 -150.3807668161 -1.61D-06 2.46D-06 9.82D-09 1.8 + d= 0,ls=0.0,diis 5 -150.3807668007 -1.61D-06 2.46D-06 9.82D-09 2.9 3.24D-06 7.79D-08 - d= 0,ls=0.0,diis 6 -150.3807668485 -3.25D-08 1.98D-07 3.14D-10 1.8 + d= 0,ls=0.0,diis 6 -150.3807668332 -3.25D-08 1.98D-07 3.14D-10 3.0 1.67D-07 1.20D-10 - Total DFT energy = -150.380766848525 - One electron energy = -261.514381646743 - Coulomb energy = 100.336213763241 - Exchange-Corr. energy = -17.028685921544 + Total DFT energy = -150.380766833177 + One electron energy = -261.514381642191 + Coulomb energy = 100.336213754425 + Exchange-Corr. energy = -17.028685901933 Nuclear repulsion energy = 27.826086956522 - Numeric. integr. density = 15.999999973181 + Numeric. integr. density = 15.999999973164 - Total iterative time = 0.5s + Total iterative time = 0.7s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 3.0 3.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 2.0 2.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 2.0 0.0 + eu 2.0 2.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.929169D+01 Symmetry=a1g - MO Center= 1.8D-21, 1.1D-20, 4.4D-11, r^2= 3.9D-01 + MO Center= -7.3D-22, -4.3D-22, -2.6D-12, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.686247 2 O s 1 -0.686247 1 O s + 1 0.686247 1 O s 31 0.686247 2 O s + 3 0.036811 1 O s 33 0.036811 2 O s Vector 2 Occ=1.000000D+00 E=-1.929150D+01 Symmetry=a2u - MO Center= -4.1D-30, 3.9D-30, -4.4D-11, r^2= 3.9D-01 + MO Center= -1.8D-18, 1.5D-19, 2.6D-12, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.685228 1 O s 31 0.685228 2 O s + 1 0.685228 1 O s 31 -0.685228 2 O s + 3 0.037350 1 O s 33 -0.037350 2 O s Vector 3 Occ=1.000000D+00 E=-1.302121D+00 Symmetry=a1g - MO Center= 4.0D-33, 1.4D-33, 7.3D-17, r^2= 4.8D-01 + MO Center= -4.6D-17, 1.7D-16, -1.6D-15, r^2= 4.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.366975 2 O s 2 0.366975 1 O s + 2 0.366975 1 O s 32 0.366975 2 O s 4 0.150873 1 O s 34 0.150873 2 O s + 10 0.111282 1 O pz 40 -0.111282 2 O pz + 3 0.106732 1 O s 33 0.106732 2 O s + 7 0.096241 1 O pz 37 -0.096241 2 O pz Vector 4 Occ=1.000000D+00 E=-8.455219D-01 Symmetry=a2u - MO Center= -4.2D-18, -6.0D-18, -9.1D-16, r^2= 1.1D+00 + MO Center= -9.4D-16, 5.2D-17, -3.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.415432 1 O s 32 -0.415432 2 O s - 34 -0.324384 2 O s 4 0.324384 1 O s + 4 0.324384 1 O s 34 -0.324384 2 O s + 3 0.126645 1 O s 33 -0.126645 2 O s + 10 -0.077173 1 O pz 40 -0.077173 2 O pz + 7 -0.073854 1 O pz 37 -0.073854 2 O pz Vector 5 Occ=1.000000D+00 E=-5.652426D-01 Symmetry=eu - MO Center= -6.9D-24, 4.6D-22, -3.5D-17, r^2= 8.3D-01 + MO Center= -2.3D-17, -1.4D-17, 2.1D-15, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.321190 1 O py 39 -0.321190 2 O py - 36 -0.270235 2 O py 6 -0.270235 1 O py - 12 -0.181955 1 O py 42 -0.181955 2 O py + 8 0.281971 1 O px 38 0.281971 2 O px + 5 0.237237 1 O px 35 0.237237 2 O px + 11 0.159737 1 O px 41 0.159737 2 O px + 9 -0.153879 1 O py 39 -0.153879 2 O py + 6 -0.129467 1 O py 36 -0.129467 2 O py Vector 6 Occ=1.000000D+00 E=-5.652426D-01 Symmetry=eu - MO Center= 6.9D-22, 1.0D-23, 8.8D-18, r^2= 8.3D-01 + MO Center= -6.3D-17, -1.1D-16, -2.9D-17, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.321190 1 O px 38 -0.321190 2 O px - 35 -0.270235 2 O px 5 -0.270235 1 O px - 11 -0.181955 1 O px 41 -0.181955 2 O px + 9 0.281971 1 O py 39 0.281971 2 O py + 6 0.237237 1 O py 36 0.237237 2 O py + 12 0.159737 1 O py 42 0.159737 2 O py + 8 0.153879 1 O px 38 0.153879 2 O px + 5 0.129467 1 O px 35 0.129467 2 O px Vector 7 Occ=1.000000D+00 E=-5.527571D-01 Symmetry=a1g - MO Center= -5.2D-17, -3.1D-17, 1.1D-15, r^2= 1.1D+00 + MO Center= 3.7D-17, -6.6D-17, 1.6D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.311053 2 O pz 10 -0.311053 1 O pz - 37 0.268113 2 O pz 7 -0.268113 1 O pz - 4 0.222054 1 O s 34 0.222054 2 O s - 43 0.161651 2 O pz 13 -0.161651 1 O pz + 10 0.311053 1 O pz 40 -0.311053 2 O pz + 7 0.268113 1 O pz 37 -0.268113 2 O pz + 4 -0.222054 1 O s 34 -0.222054 2 O s + 13 0.161651 1 O pz 43 -0.161651 2 O pz + 2 -0.123900 1 O s 32 -0.123900 2 O s Vector 8 Occ=1.000000D+00 E=-3.165293D-01 Symmetry=eg - MO Center= 1.4D-15, 1.6D-15, -1.2D-16, r^2= 9.5D-01 + MO Center= 8.0D-16, 5.4D-17, -5.5D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.346496 2 O py 9 0.346496 1 O py - 12 0.295432 1 O py 42 -0.295432 2 O py - 36 -0.293634 2 O py 6 0.293634 1 O py + 8 0.364780 1 O px 38 -0.364780 2 O px + 11 0.311023 1 O px 41 -0.311023 2 O px + 5 0.309129 1 O px 35 -0.309129 2 O px + 9 0.042020 1 O py 39 -0.042020 2 O py + 12 0.035827 1 O py 42 -0.035827 2 O py Vector 9 Occ=1.000000D+00 E=-3.165293D-01 Symmetry=eg - MO Center= -6.8D-17, -6.5D-17, -7.8D-17, r^2= 9.5D-01 + MO Center= 4.1D-17, -4.1D-16, -1.2D-15, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.346496 1 O px 38 -0.346496 2 O px - 41 -0.295432 2 O px 11 0.295432 1 O px - 5 0.293634 1 O px 35 -0.293634 2 O px + 9 0.364780 1 O py 39 -0.364780 2 O py + 12 0.311023 1 O py 42 -0.311023 2 O py + 6 0.309129 1 O py 36 -0.309129 2 O py + 8 -0.042020 1 O px 38 0.042020 2 O px + 11 -0.035827 1 O px 41 0.035827 2 O px Vector 10 Occ=0.000000D+00 E= 1.678842D-01 Symmetry=a2u - MO Center= -1.4D-18, -3.0D-18, -2.6D-16, r^2= 1.7D+00 + MO Center= -2.4D-19, 6.0D-18, 8.4D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.377058 1 O s 34 -1.377058 2 O s - 43 1.166359 2 O pz 13 1.166359 1 O pz + 13 1.166359 1 O pz 43 1.166359 2 O pz 10 0.363772 1 O pz 40 0.363772 2 O pz 7 0.262669 1 O pz 37 0.262669 2 O pz - 32 -0.243332 2 O s 2 0.243332 1 O s + 2 0.243332 1 O s 32 -0.243332 2 O s Vector 11 Occ=0.000000D+00 E= 4.895255D-01 Symmetry=a2u - MO Center= 9.8D-17, 1.6D-16, -3.2D-14, r^2= 2.9D+00 + MO Center= 7.7D-15, -6.0D-15, -5.8D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.996891 2 O s 4 -1.996891 1 O s - 13 -1.829162 1 O pz 43 -1.829162 2 O pz - 10 0.315337 1 O pz 40 0.315337 2 O pz - 7 0.289972 1 O pz 37 0.289972 2 O pz - 51 0.274784 2 O d 0 21 -0.274784 1 O d 0 + 4 1.996891 1 O s 34 -1.996891 2 O s + 13 1.829162 1 O pz 43 1.829162 2 O pz + 10 -0.315337 1 O pz 40 -0.315337 2 O pz + 7 -0.289972 1 O pz 37 -0.289972 2 O pz + 21 0.274784 1 O d 0 51 -0.274784 2 O d 0 Vector 12 Occ=0.000000D+00 E= 4.971329D-01 Symmetry=eu - MO Center= -2.3D-15, -1.6D-15, 2.4D-15, r^2= 2.1D+00 + MO Center= 4.1D-16, 3.8D-16, 2.5D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.704764 2 O py 12 0.704764 1 O py - 39 -0.497324 2 O py 9 -0.497324 1 O py - 36 -0.187373 2 O py 6 -0.187373 1 O py + 11 0.546502 1 O px 41 0.546502 2 O px + 12 0.445137 1 O py 42 0.445137 2 O py + 8 -0.385646 1 O px 38 -0.385646 2 O px + 9 -0.314116 1 O py 39 -0.314116 2 O py + 5 -0.145296 1 O px 35 -0.145296 2 O px Vector 13 Occ=0.000000D+00 E= 4.971329D-01 Symmetry=eu - MO Center= -1.9D-16, 4.4D-16, 5.4D-15, r^2= 2.1D+00 + MO Center= 4.6D-16, -8.6D-16, -1.5D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -0.704764 2 O px 11 -0.704764 1 O px - 38 0.497324 2 O px 8 0.497324 1 O px - 35 0.187373 2 O px 5 0.187373 1 O px + 12 0.546502 1 O py 42 0.546502 2 O py + 11 -0.445137 1 O px 41 -0.445137 2 O px + 9 -0.385646 1 O py 39 -0.385646 2 O py + 8 0.314116 1 O px 38 0.314116 2 O px + 6 -0.145296 1 O py 36 -0.145296 2 O py Vector 14 Occ=0.000000D+00 E= 5.499823D-01 Symmetry=a1g - MO Center= 2.6D-16, -5.1D-16, 3.3D-14, r^2= 3.0D+00 + MO Center= -1.6D-16, 4.2D-17, 6.6D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.985486 2 O pz 13 0.985486 1 O pz - 40 0.462750 2 O pz 10 -0.462750 1 O pz + 13 0.985486 1 O pz 43 -0.985486 2 O pz + 10 -0.462750 1 O pz 40 0.462750 2 O pz 4 -0.451178 1 O s 34 -0.451178 2 O s + 2 0.149469 1 O s 32 0.149469 2 O s + 7 -0.132882 1 O pz 37 0.132882 2 O pz Vector 15 Occ=0.000000D+00 E= 6.115309D-01 Symmetry=eg - MO Center= -6.4D-18, -5.6D-17, -2.1D-15, r^2= 2.7D+00 + MO Center= -7.6D-15, 8.7D-16, -7.3D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.272647 1 O py 42 -1.272647 2 O py - 9 -0.479303 1 O py 39 0.479303 2 O py - 6 -0.182237 1 O py 36 0.182237 2 O py + 11 1.272581 1 O px 41 -1.272581 2 O px + 8 -0.479278 1 O px 38 0.479278 2 O px + 5 -0.182228 1 O px 35 0.182228 2 O px + 12 -0.146474 1 O py 42 0.146474 2 O py + 9 0.055165 1 O py 39 -0.055165 2 O py Vector 16 Occ=0.000000D+00 E= 6.115309D-01 Symmetry=eg - MO Center= -6.1D-17, 7.0D-18, -5.8D-15, r^2= 2.7D+00 + MO Center= 6.0D-16, 5.2D-15, -3.7D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.272647 1 O px 41 1.272647 2 O px - 8 0.479303 1 O px 38 -0.479303 2 O px - 5 0.182237 1 O px 35 -0.182237 2 O px + 12 1.272581 1 O py 42 -1.272581 2 O py + 9 -0.479278 1 O py 39 0.479278 2 O py + 6 -0.182228 1 O py 36 0.182228 2 O py + 11 0.146474 1 O px 41 -0.146474 2 O px + 8 -0.055165 1 O px 38 0.055165 2 O px Vector 17 Occ=0.000000D+00 E= 6.582943D-01 Symmetry=a1g - MO Center= -2.0D-17, 3.5D-16, -2.6D-15, r^2= 1.4D+00 + MO Center= -8.0D-16, 2.5D-16, -1.2D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.901811 1 O s 32 0.901811 2 O s - 4 -0.899683 1 O s 34 -0.899683 2 O s + 2 0.901811 1 O s 4 -0.899683 1 O s + 32 0.901811 2 O s 34 -0.899683 2 O s 1 0.315069 1 O s 31 0.315069 2 O s 3 0.180698 1 O s 33 0.180698 2 O s 13 -0.178302 1 O pz 43 0.178302 2 O pz Vector 18 Occ=0.000000D+00 E= 1.200266D+00 Symmetry=a2u - MO Center= 2.8D-19, -2.6D-17, 5.0D-15, r^2= 2.2D+00 + MO Center= -6.0D-16, 5.6D-17, 4.5D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 5.180422 2 O s 4 -5.180422 1 O s - 43 -2.335693 2 O pz 13 -2.335693 1 O pz - 32 -1.107011 2 O s 2 1.107011 1 O s - 10 -0.431668 1 O pz 40 -0.431668 2 O pz - 31 -0.400276 2 O s 1 0.400276 1 O s + 4 5.180422 1 O s 34 -5.180422 2 O s + 13 2.335693 1 O pz 43 2.335693 2 O pz + 2 -1.107011 1 O s 32 1.107011 2 O s + 10 0.431668 1 O pz 40 0.431668 2 O pz + 1 -0.400276 1 O s 31 0.400276 2 O s Vector 19 Occ=0.000000D+00 E= 1.204352D+00 Symmetry=b2g - MO Center= 2.3D-15, -4.6D-16, -3.9D-18, r^2= 1.1D+00 + MO Center= -2.9D-16, -3.3D-16, 9.7D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.649253 1 O d -2 49 0.649253 2 O d -2 + Vector 20 Occ=0.000000D+00 E= 1.204352D+00 Symmetry=b1g + MO Center= -2.0D-16, 3.8D-16, 7.3D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.649253 1 O d 2 53 0.649253 2 O d 2 + + Vector 21 Occ=0.000000D+00 E= 1.279082D+00 Symmetry=eu + MO Center= 4.7D-17, -4.9D-16, 5.7D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.556358 1 O d -1 50 -0.556358 2 O d -1 + 22 0.205025 1 O d 1 52 -0.205025 2 O d 1 + 9 -0.116072 1 O py 39 -0.116072 2 O py + 6 -0.086000 1 O py 36 -0.086000 2 O py + 8 0.042774 1 O px 38 0.042774 2 O px + + Vector 22 Occ=0.000000D+00 E= 1.279082D+00 Symmetry=eu + MO Center= 1.9D-16, 1.5D-16, 6.3D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.556358 1 O d 1 52 -0.556358 2 O d 1 + 20 -0.205025 1 O d -1 50 0.205025 2 O d -1 + 8 0.116072 1 O px 38 0.116072 2 O px + 5 0.086000 1 O px 35 0.086000 2 O px + 9 0.042774 1 O py 39 0.042774 2 O py + + Vector 23 Occ=0.000000D+00 E= 1.593972D+00 Symmetry=b1u + MO Center= -3.4D-17, -1.3D-17, -9.6D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.777626 1 O d -2 49 -0.777626 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 1.593972D+00 Symmetry=b2u + MO Center= -8.8D-17, 1.4D-16, -7.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.777626 1 O d 2 53 -0.777626 2 O d 2 + + Vector 25 Occ=0.000000D+00 E= 2.070398D+00 Symmetry=a1g + MO Center= -3.6D-17, -3.7D-17, 2.2D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.825761 1 O d 0 51 0.825761 2 O d 0 + 2 -0.626237 1 O s 13 0.627343 1 O pz + 32 -0.626237 2 O s 43 -0.627343 2 O pz + 10 -0.489268 1 O pz 40 0.489268 2 O pz + 4 0.311464 1 O s 34 0.311464 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.126362D+00 Symmetry=a2u + MO Center= -1.9D-15, -1.2D-15, -2.2D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.293037 1 O s 34 -4.293037 2 O s + 13 2.190221 1 O pz 43 2.190221 2 O pz + 21 1.500439 1 O d 0 51 -1.500439 2 O d 0 + 10 0.912422 1 O pz 40 0.912422 2 O pz + 7 0.250734 1 O pz 37 0.250734 2 O pz + + Vector 27 Occ=0.000000D+00 E= 2.147394D+00 Symmetry=eg + MO Center= -2.4D-16, 7.5D-16, -5.0D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.100365 1 O d -1 50 1.100365 2 O d -1 + 12 0.620887 1 O py 42 -0.620887 2 O py + 22 0.266190 1 O d 1 52 0.266190 2 O d 1 + 11 -0.150199 1 O px 41 0.150199 2 O px + 6 0.107112 1 O py 36 -0.107112 2 O py + + Vector 28 Occ=0.000000D+00 E= 2.147394D+00 Symmetry=eg + MO Center= 2.0D-15, 4.1D-16, -6.0D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.100365 1 O d 1 52 1.100365 2 O d 1 + 11 -0.620887 1 O px 41 0.620887 2 O px + 20 -0.266190 1 O d -1 50 -0.266190 2 O d -1 + 12 -0.150199 1 O py 42 0.150199 2 O py + 5 -0.107112 1 O px 35 0.107112 2 O px + + Vector 29 Occ=0.000000D+00 E= 3.380017D+00 Symmetry=eu + MO Center= 8.6D-17, 1.1D-16, 4.0D-16, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.964608 1 O px 38 0.964608 2 O px + 5 -0.829731 1 O px 35 -0.829731 2 O px + 11 -0.357226 1 O px 41 -0.357226 2 O px + 9 0.230640 1 O py 39 0.230640 2 O py + 6 -0.198391 1 O py 36 -0.198391 2 O py + + Vector 30 Occ=0.000000D+00 E= 3.380017D+00 Symmetry=eu + MO Center= 5.5D-17, -1.4D-17, -3.3D-15, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.964608 1 O py 39 0.964608 2 O py + 6 -0.829731 1 O py 36 -0.829731 2 O py + 12 -0.357226 1 O py 42 -0.357226 2 O py + 8 -0.230640 1 O px 38 -0.230640 2 O px + 5 0.198391 1 O px 35 0.198391 2 O px + + Vector 31 Occ=0.000000D+00 E= 3.554043D+00 Symmetry=a1g + MO Center= 1.6D-17, -1.2D-18, 1.1D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.919066 1 O pz 40 0.919066 2 O pz + 7 0.844345 1 O pz 37 -0.844345 2 O pz + 13 0.479666 1 O pz 43 -0.479666 2 O pz + 27 0.173437 1 O f 0 57 -0.173437 2 O f 0 + 4 -0.076514 1 O s 34 -0.076514 2 O s + + Vector 32 Occ=0.000000D+00 E= 3.659533D+00 Symmetry=eg + MO Center= 1.4D-16, 1.9D-18, 6.5D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.085656 1 O px 38 -1.085656 2 O px + 5 -0.838499 1 O px 35 0.838499 2 O px + 11 -0.501464 1 O px 41 0.501464 2 O px + 22 -0.172532 1 O d 1 52 -0.172532 2 O d 1 + 9 0.139994 1 O py 39 -0.139994 2 O py + + Vector 33 Occ=0.000000D+00 E= 3.659533D+00 Symmetry=eg + MO Center= 7.5D-18, -1.4D-17, 2.0D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.085656 1 O py 39 -1.085656 2 O py + 6 -0.838499 1 O py 36 0.838499 2 O py + 12 -0.501464 1 O py 42 0.501464 2 O py + 20 0.172532 1 O d -1 50 0.172532 2 O d -1 + 8 -0.139994 1 O px 38 0.139994 2 O px + + Vector 34 Occ=0.000000D+00 E= 4.560032D+00 Symmetry=b1g + MO Center= 4.4D-17, 1.1D-16, -1.1D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.662850 1 O f 2 59 -0.662850 2 O f 2 + 23 -0.084084 1 O d 2 53 -0.084084 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 4.560032D+00 Symmetry=b2g + MO Center= 2.4D-17, 3.7D-17, 3.4D-33, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.662850 1 O f -2 55 -0.662850 2 O f -2 + 19 -0.084084 1 O d -2 49 -0.084084 2 O d -2 + + Vector 36 Occ=0.000000D+00 E= 4.621936D+00 Symmetry=eu + MO Center= 2.0D-17, -4.9D-18, 1.4D-15, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.554189 1 O f 1 58 0.554189 2 O f 1 + 26 -0.252028 1 O f -1 56 -0.252028 2 O f -1 + 17 0.200506 1 O d 1 47 -0.200506 2 O d 1 + 8 0.174011 1 O px 38 0.174011 2 O px + 22 -0.157082 1 O d 1 52 0.157082 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 4.621936D+00 Symmetry=eu + MO Center= -1.7D-16, 4.0D-16, 2.2D-15, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.554189 1 O f -1 56 0.554189 2 O f -1 + 28 0.252028 1 O f 1 58 0.252028 2 O f 1 + 15 0.200506 1 O d -1 45 -0.200506 2 O d -1 + 9 -0.174011 1 O py 39 -0.174011 2 O py + 20 -0.157082 1 O d -1 50 0.157082 2 O d -1 + + Vector 38 Occ=0.000000D+00 E= 4.690326D+00 Symmetry=a2u + MO Center= -9.0D-17, 2.6D-19, -1.3D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.078906 1 O s 34 -3.078906 2 O s + 10 1.959293 1 O pz 40 1.959293 2 O pz + 13 1.086373 1 O pz 43 1.086373 2 O pz + 21 0.919894 1 O d 0 51 -0.919894 2 O d 0 + 7 -0.815982 1 O pz 37 -0.815982 2 O pz + + Vector 39 Occ=0.000000D+00 E= 4.840841D+00 Symmetry=a1g + MO Center= 2.1D-16, -2.0D-16, 2.5D-15, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.511260 1 O f 0 57 -0.511260 2 O f 0 + 16 0.413568 1 O d 0 46 0.413568 2 O d 0 + 21 -0.232432 1 O d 0 51 -0.232432 2 O d 0 + 7 -0.198205 1 O pz 37 0.198205 2 O pz + 2 -0.161132 1 O s 32 -0.161132 2 O s + + Vector 40 Occ=0.000000D+00 E= 4.884835D+00 Symmetry=eu + MO Center= 3.0D-16, 9.7D-17, 1.9D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.697934 1 O f 3 60 0.697934 2 O f 3 + 24 -0.041215 1 O f -3 54 -0.041215 2 O f -3 + + Vector 41 Occ=0.000000D+00 E= 4.884835D+00 Symmetry=eu + MO Center= -4.4D-17, -3.4D-17, 2.9D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.697934 1 O f -3 54 0.697934 2 O f -3 + 30 0.041215 1 O f 3 60 0.041215 2 O f 3 + + Vector 42 Occ=0.000000D+00 E= 5.114794D+00 Symmetry=eg + MO Center= -6.0D-17, 1.6D-16, -3.2D-14, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.643704 1 O f 3 60 -0.643704 2 O f 3 + 24 -0.312023 1 O f -3 54 0.312023 2 O f -3 + + Vector 43 Occ=0.000000D+00 E= 5.114794D+00 Symmetry=eg + MO Center= 2.0D-17, -2.2D-17, -1.6D-14, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.643704 1 O f -3 54 -0.643704 2 O f -3 + 30 0.312023 1 O f 3 60 -0.312023 2 O f 3 + + Vector 44 Occ=0.000000D+00 E= 5.635817D+00 Symmetry=b2u + MO Center= 9.0D-17, -2.3D-16, 3.9D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.712297 1 O f 2 59 0.712297 2 O f 2 + 18 0.289212 1 O d 2 48 -0.289212 2 O d 2 + 23 -0.050473 1 O d 2 53 0.050473 2 O d 2 + + Vector 45 Occ=0.000000D+00 E= 5.635817D+00 Symmetry=b1u + MO Center= 1.4D-16, -9.8D-17, 3.0D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.712297 1 O f -2 55 0.712297 2 O f -2 + 14 0.289212 1 O d -2 44 -0.289212 2 O d -2 + 19 -0.050473 1 O d -2 49 0.050473 2 O d -2 + + Vector 46 Occ=0.000000D+00 E= 5.790173D+00 Symmetry=a2u + MO Center= -1.9D-17, 3.2D-19, 3.8D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.008296 1 O s 34 -4.008296 2 O s + 10 1.925610 1 O pz 40 1.925610 2 O pz + 13 1.659858 1 O pz 43 1.659858 2 O pz + 21 1.450422 1 O d 0 51 -1.450422 2 O d 0 + 27 0.755099 1 O f 0 57 0.755099 2 O f 0 + + Vector 47 Occ=0.000000D+00 E= 5.985686D+00 Symmetry=b1g + MO Center= -2.6D-18, 7.6D-17, 4.8D-15, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.817513 1 O d 2 48 0.817513 2 O d 2 + 23 -0.380017 1 O d 2 53 -0.380017 2 O d 2 + + Vector 48 Occ=0.000000D+00 E= 5.985686D+00 Symmetry=b2g + MO Center= -3.1D-17, 3.9D-17, 1.8D-14, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.817513 1 O d -2 44 0.817513 2 O d -2 + 19 -0.380017 1 O d -2 49 -0.380017 2 O d -2 + + Vector 49 Occ=0.000000D+00 E= 6.203608D+00 Symmetry=b2u + MO Center= -1.3D-17, -1.1D-16, -5.5D-15, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.782463 1 O d 2 48 -0.782463 2 O d 2 + 23 -0.509604 1 O d 2 53 0.509604 2 O d 2 + 29 -0.309990 1 O f 2 59 -0.309990 2 O f 2 + + Vector 50 Occ=0.000000D+00 E= 6.203608D+00 Symmetry=b1u + MO Center= -8.9D-18, -3.4D-17, -2.1D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.782463 1 O d -2 44 -0.782463 2 O d -2 + 19 -0.509604 1 O d -2 49 0.509604 2 O d -2 + 25 -0.309990 1 O f -2 55 -0.309990 2 O f -2 + + Vector 51 Occ=0.000000D+00 E= 6.240799D+00 Symmetry=eg + MO Center= 9.6D-17, -2.5D-18, 4.2D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.792337 1 O d 1 47 0.792337 2 O d 1 + 22 -0.564753 1 O d 1 52 -0.564753 2 O d 1 + 11 0.226003 1 O px 41 -0.226003 2 O px + 15 0.217761 1 O d -1 45 0.217761 2 O d -1 + 20 -0.155213 1 O d -1 50 -0.155213 2 O d -1 + + Vector 52 Occ=0.000000D+00 E= 6.240799D+00 Symmetry=eg + MO Center= 8.4D-17, 8.2D-17, 5.0D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.792337 1 O d -1 45 0.792337 2 O d -1 + 20 -0.564753 1 O d -1 50 -0.564753 2 O d -1 + 12 -0.226003 1 O py 42 0.226003 2 O py + 17 -0.217761 1 O d 1 47 -0.217761 2 O d 1 + 22 0.155213 1 O d 1 52 0.155213 2 O d 1 + + Vector 53 Occ=0.000000D+00 E= 6.347185D+00 Symmetry=eu + MO Center= 6.8D-18, -4.1D-18, -3.8D-14, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.721043 1 O d 1 47 -0.721043 2 O d 1 + 15 0.370606 1 O d -1 45 -0.370606 2 O d -1 + 22 -0.339287 1 O d 1 52 0.339287 2 O d 1 + 20 -0.174389 1 O d -1 28 -0.174695 1 O f 1 + 50 0.174389 2 O d -1 58 -0.174695 2 O f 1 + + Vector 54 Occ=0.000000D+00 E= 6.347185D+00 Symmetry=eu + MO Center= -3.8D-17, -6.1D-17, -5.3D-14, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.721043 1 O d -1 45 -0.721043 2 O d -1 + 17 -0.370606 1 O d 1 47 0.370606 2 O d 1 + 20 -0.339287 1 O d -1 50 0.339287 2 O d -1 + 22 0.174389 1 O d 1 26 -0.174695 1 O f -1 + 52 -0.174389 2 O d 1 56 -0.174695 2 O f -1 + + Vector 55 Occ=0.000000D+00 E= 6.590958D+00 Symmetry=a2u + MO Center= -2.4D-17, -2.5D-17, 1.1D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.813304 1 O s 32 -0.813304 2 O s + 16 -0.706418 1 O d 0 46 0.706418 2 O d 0 + 3 -0.661939 1 O s 33 0.661939 2 O s + 1 0.654329 1 O s 31 -0.654329 2 O s + 4 -0.524770 1 O s 34 0.524770 2 O s + + Vector 56 Occ=0.000000D+00 E= 6.884317D+00 Symmetry=a1g + MO Center= 2.5D-18, 1.5D-18, -7.2D-15, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.786463 1 O s 32 1.786463 2 O s + 3 -1.577821 1 O s 33 -1.577821 2 O s + 1 1.451409 1 O s 31 1.451409 2 O s + 4 -0.658935 1 O s 34 -0.658935 2 O s + 16 -0.282371 1 O d 0 46 -0.282371 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.136622D+00 Symmetry=eg + MO Center= -3.0D-17, 5.9D-17, -2.3D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.816290 1 O f 1 58 -0.816290 2 O f 1 + 22 0.786358 1 O d 1 52 0.786358 2 O d 1 + 26 0.537798 1 O f -1 56 -0.537798 2 O f -1 + 20 0.518078 1 O d -1 50 0.518078 2 O d -1 + 8 -0.513792 1 O px 38 0.513792 2 O px + + Vector 58 Occ=0.000000D+00 E= 7.136622D+00 Symmetry=eg + MO Center= -1.1D-16, 2.8D-16, -2.9D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.816290 1 O f -1 56 -0.816290 2 O f -1 + 20 0.786358 1 O d -1 50 0.786358 2 O d -1 + 28 -0.537798 1 O f 1 58 0.537798 2 O f 1 + 22 -0.518078 1 O d 1 52 -0.518078 2 O d 1 + 9 0.513792 1 O py 39 -0.513792 2 O py + + Vector 59 Occ=0.000000D+00 E= 7.547089D+00 Symmetry=a1g + MO Center= -2.9D-18, 7.8D-20, -3.6D-15, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.391240 1 O s 32 1.391240 2 O s + 1 0.915169 1 O s 31 0.915169 2 O s + 21 -0.784737 1 O d 0 51 -0.784737 2 O d 0 + 16 0.780322 1 O d 0 46 0.780322 2 O d 0 + 3 -0.599439 1 O s 33 -0.599439 2 O s + + Vector 60 Occ=0.000000D+00 E= 1.189103D+01 Symmetry=a2u + MO Center= 6.7D-19, 1.8D-18, -7.2D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.289084 1 O s 32 -3.289084 2 O s + 10 2.774835 1 O pz 40 2.774835 2 O pz + 1 2.206602 1 O s 31 -2.206602 2 O s + 3 -1.980739 1 O s 33 1.980739 2 O s + 21 1.496128 1 O d 0 51 -1.496128 2 O d 0 + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.926125D+01 Symmetry=a1g - MO Center= 5.9D-36, -5.9D-36, -2.2D-16, r^2= 3.9D-01 + MO Center= -5.9D-22, -2.2D-22, -9.6D-16, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.687459 1 O s 31 0.687459 2 O s + 3 0.035199 1 O s 33 0.035199 2 O s Vector 2 Occ=1.000000D+00 E=-1.926092D+01 Symmetry=a2u - MO Center= 1.9D-34, 1.9D-34, -1.2D-16, r^2= 3.9D-01 + MO Center= 3.5D-37, -8.8D-38, 7.8D-16, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.686646 1 O s 31 0.686646 2 O s + 1 0.686646 1 O s 31 -0.686646 2 O s + 3 0.035543 1 O s 33 -0.035543 2 O s Vector 3 Occ=1.000000D+00 E=-1.245176D+00 Symmetry=a1g - MO Center= -9.0D-18, -1.1D-17, -6.1D-15, r^2= 4.6D-01 + MO Center= -1.2D-16, 1.1D-16, 1.2D-17, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.348258 1 O s 32 -0.348258 2 O s - 4 -0.158149 1 O s 34 -0.158149 2 O s + 2 0.348258 1 O s 32 0.348258 2 O s + 4 0.158149 1 O s 34 0.158149 2 O s + 10 0.121332 1 O pz 40 -0.121332 2 O pz + 7 0.102889 1 O pz 37 -0.102889 2 O pz + 3 0.098745 1 O s 33 0.098745 2 O s Vector 4 Occ=1.000000D+00 E=-7.564859D-01 Symmetry=a2u - MO Center= -3.6D-18, -2.4D-18, 6.7D-15, r^2= 1.1D+00 + MO Center= 6.5D-33, 2.6D-33, -2.6D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.398569 2 O s 2 -0.398569 1 O s - 34 0.327139 2 O s 4 -0.327139 1 O s + 2 0.398569 1 O s 32 -0.398569 2 O s + 4 0.327139 1 O s 34 -0.327139 2 O s + 3 0.119631 1 O s 33 -0.119631 2 O s + 10 -0.083856 1 O pz 40 -0.083856 2 O pz + 7 -0.081115 1 O pz 37 -0.081115 2 O pz Vector 5 Occ=1.000000D+00 E=-5.144340D-01 Symmetry=a1g - MO Center= 6.3D-31, -1.1D-30, -4.6D-16, r^2= 1.2D+00 + MO Center= 1.3D-31, 1.8D-31, -2.8D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.304368 1 O pz 40 -0.304368 2 O pz 7 0.262022 1 O pz 37 -0.262022 2 O pz 4 -0.240123 1 O s 34 -0.240123 2 O s 13 0.169622 1 O pz 43 -0.169622 2 O pz + 2 -0.124787 1 O s 32 -0.124787 2 O s Vector 6 Occ=1.000000D+00 E=-4.627918D-01 Symmetry=eu - MO Center= -6.0D-16, 8.4D-16, -8.4D-16, r^2= 8.8D-01 + MO Center= -1.0D-17, 4.0D-17, -1.4D-15, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.259779 1 O py 39 -0.259779 2 O py - 6 -0.217268 1 O py 36 -0.217268 2 O py - 12 -0.185370 1 O py 42 -0.185370 2 O py - 38 0.151448 2 O px 8 0.151448 1 O px + 8 0.243978 1 O px 38 0.243978 2 O px + 5 0.204053 1 O px 35 0.204053 2 O px + 9 0.175773 1 O py 39 0.175773 2 O py + 11 0.174095 1 O px 41 0.174095 2 O px + 6 0.147009 1 O py 36 0.147009 2 O py Vector 7 Occ=1.000000D+00 E=-4.627918D-01 Symmetry=eu - MO Center= 5.8D-18, 3.4D-18, -3.9D-17, r^2= 8.8D-01 + MO Center= 3.0D-16, 2.1D-16, -6.8D-16, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.259779 1 O px 38 0.259779 2 O px - 35 0.217268 2 O px 5 0.217268 1 O px - 11 0.185370 1 O px 41 0.185370 2 O px - 39 0.151448 2 O py 9 0.151448 1 O py + 9 0.243978 1 O py 39 0.243978 2 O py + 6 0.204053 1 O py 36 0.204053 2 O py + 8 -0.175773 1 O px 38 -0.175773 2 O px + 12 0.174095 1 O py 42 0.174095 2 O py + 5 -0.147009 1 O px 35 -0.147009 2 O px Vector 8 Occ=0.000000D+00 E=-1.215453D-01 Symmetry=eg - MO Center= -4.4D-18, -5.8D-16, -4.8D-16, r^2= 1.1D+00 + MO Center= -1.7D-31, -1.5D-31, 5.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.330751 1 O py 42 -0.330751 2 O py - 9 0.285571 1 O py 39 -0.285571 2 O py - 6 0.243538 1 O py 36 -0.243538 2 O py - 11 -0.217241 1 O px 41 0.217241 2 O px - 38 0.187566 2 O px 8 -0.187566 1 O px + 12 0.344771 1 O py 42 -0.344771 2 O py + 9 0.297675 1 O py 39 -0.297675 2 O py + 6 0.253862 1 O py 36 -0.253862 2 O py + 11 -0.194224 1 O px 41 0.194224 2 O px + 8 -0.167694 1 O px 38 0.167694 2 O px Vector 9 Occ=0.000000D+00 E=-1.215453D-01 Symmetry=eg - MO Center= 1.7D-16, 9.0D-17, 1.3D-15, r^2= 1.1D+00 + MO Center= 8.6D-17, -5.9D-17, 1.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.330751 1 O px 41 -0.330751 2 O px - 8 0.285571 1 O px 38 -0.285571 2 O px - 5 0.243538 1 O px 35 -0.243538 2 O px - 42 -0.217241 2 O py 12 0.217241 1 O py - 39 -0.187566 2 O py 9 0.187566 1 O py + 11 0.344771 1 O px 41 -0.344771 2 O px + 8 0.297675 1 O px 38 -0.297675 2 O px + 5 0.253862 1 O px 35 -0.253862 2 O px + 12 0.194224 1 O py 42 -0.194224 2 O py + 9 0.167694 1 O py 39 -0.167694 2 O py Vector 10 Occ=0.000000D+00 E= 2.066652D-01 Symmetry=a2u - MO Center= -9.2D-18, -5.6D-18, 9.1D-16, r^2= 1.8D+00 + MO Center= -1.4D-16, -7.8D-17, -5.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -1.570020 1 O s 34 1.570020 2 O s - 43 -1.294412 2 O pz 13 -1.294412 1 O pz - 10 -0.351065 1 O pz 40 -0.351065 2 O pz - 2 -0.244246 1 O s 32 0.244246 2 O s - 7 -0.243932 1 O pz 37 -0.243932 2 O pz + 4 1.570020 1 O s 34 -1.570020 2 O s + 13 1.294412 1 O pz 43 1.294412 2 O pz + 10 0.351065 1 O pz 40 0.351065 2 O pz + 2 0.244246 1 O s 7 0.243932 1 O pz + 32 -0.244246 2 O s 37 0.243932 2 O pz Vector 11 Occ=0.000000D+00 E= 5.079574D-01 Symmetry=a2u - MO Center= -9.4D-17, -5.5D-17, 1.3D-16, r^2= 2.7D+00 + MO Center= 7.5D-17, 4.2D-17, 9.4D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.962215 2 O s 4 -1.962215 1 O s - 13 -1.785045 1 O pz 43 -1.785045 2 O pz - 40 0.333258 2 O pz 10 0.333258 1 O pz - 7 0.301712 1 O pz 37 0.301712 2 O pz - 21 -0.277257 1 O d 0 51 0.277257 2 O d 0 + 4 1.962215 1 O s 34 -1.962215 2 O s + 13 1.785045 1 O pz 43 1.785045 2 O pz + 10 -0.333258 1 O pz 40 -0.333258 2 O pz + 7 -0.301712 1 O pz 37 -0.301712 2 O pz + 21 0.277257 1 O d 0 51 -0.277257 2 O d 0 Vector 12 Occ=0.000000D+00 E= 5.326851D-01 Symmetry=eu - MO Center= -3.6D-15, 2.1D-15, -1.1D-14, r^2= 2.1D+00 + MO Center= 2.7D-16, -1.0D-16, 9.7D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.611456 2 O px 11 0.611456 1 O px - 38 -0.457230 2 O px 8 -0.457230 1 O px - 12 -0.338504 1 O py 42 -0.338504 2 O py - 9 0.253124 1 O py 39 0.253124 2 O py - 35 -0.165638 2 O px 5 -0.165638 1 O px + 11 0.584728 1 O px 41 0.584728 2 O px + 8 -0.437244 1 O px 38 -0.437244 2 O px + 12 0.382826 1 O py 42 0.382826 2 O py + 9 -0.286267 1 O py 39 -0.286267 2 O py + 5 -0.158398 1 O px 35 -0.158398 2 O px Vector 13 Occ=0.000000D+00 E= 5.326851D-01 Symmetry=eu - MO Center= -3.0D-19, -5.4D-19, 6.2D-17, r^2= 2.1D+00 + MO Center= 2.2D-16, -2.1D-16, -2.8D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.611456 1 O py 42 0.611456 2 O py - 39 -0.457230 2 O py 9 -0.457230 1 O py - 41 0.338504 2 O px 11 0.338504 1 O px - 38 -0.253124 2 O px 8 -0.253124 1 O px - 6 -0.165638 1 O py 36 -0.165638 2 O py + 12 0.584728 1 O py 42 0.584728 2 O py + 9 -0.437244 1 O py 39 -0.437244 2 O py + 11 -0.382826 1 O px 41 -0.382826 2 O px + 8 0.286267 1 O px 38 0.286267 2 O px + 6 -0.158398 1 O py 36 -0.158398 2 O py Vector 14 Occ=0.000000D+00 E= 5.594805D-01 Symmetry=a1g - MO Center= 2.5D-15, -1.4D-15, -1.3D-15, r^2= 3.0D+00 + MO Center= -6.1D-17, 2.0D-16, 1.5D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -1.000002 2 O pz 13 1.000002 1 O pz + 13 1.000002 1 O pz 43 -1.000002 2 O pz 10 -0.470909 1 O pz 40 0.470909 2 O pz 4 -0.362679 1 O s 34 -0.362679 2 O s + 7 -0.131885 1 O pz 37 0.131885 2 O pz + 2 0.067599 1 O s 32 0.067599 2 O s Vector 15 Occ=0.000000D+00 E= 6.531338D-01 Symmetry=eg - MO Center= -2.8D-18, 7.6D-19, 2.9D-15, r^2= 2.6D+00 + MO Center= -2.5D-16, 1.8D-16, 2.2D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -1.222766 2 O px 11 1.222766 1 O px - 38 0.499541 2 O px 8 -0.499541 1 O px - 42 0.326114 2 O py 12 -0.326114 1 O py - 35 0.189167 2 O px 5 -0.189167 1 O px + 12 1.065038 1 O py 42 -1.065038 2 O py + 11 -0.683520 1 O px 41 0.683520 2 O px + 9 -0.435104 1 O py 39 0.435104 2 O py + 8 0.279241 1 O px 38 -0.279241 2 O px + 6 -0.164766 1 O py 36 0.164766 2 O py Vector 16 Occ=0.000000D+00 E= 6.531338D-01 Symmetry=eg - MO Center= -4.1D-16, -4.7D-16, 8.3D-15, r^2= 2.6D+00 + MO Center= 2.2D-16, 2.6D-16, -9.7D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -1.222766 2 O py 12 1.222766 1 O py - 39 0.499541 2 O py 9 -0.499541 1 O py - 11 0.326114 1 O px 41 -0.326114 2 O px - 36 0.189167 2 O py 6 -0.189167 1 O py + 11 1.065038 1 O px 41 -1.065038 2 O px + 12 0.683520 1 O py 42 -0.683520 2 O py + 8 -0.435104 1 O px 38 0.435104 2 O px + 9 -0.279241 1 O py 39 0.279241 2 O py + 5 -0.164766 1 O px 35 0.164766 2 O px Vector 17 Occ=0.000000D+00 E= 6.801803D-01 Symmetry=a1g - MO Center= 7.7D-16, -1.1D-15, 4.8D-15, r^2= 1.5D+00 + MO Center= -6.3D-17, 1.1D-17, -1.7D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.935371 2 O s 4 -0.935371 1 O s - 32 0.922108 2 O s 2 0.922108 1 O s - 31 0.322061 2 O s 1 0.322061 1 O s - 33 0.177504 2 O s 3 0.177504 1 O s + 4 -0.935371 1 O s 34 -0.935371 2 O s + 2 0.922108 1 O s 32 0.922108 2 O s + 1 0.322061 1 O s 31 0.322061 2 O s + 3 0.177504 1 O s 33 0.177504 2 O s + 21 0.139236 1 O d 0 51 0.139236 2 O d 0 Vector 18 Occ=0.000000D+00 E= 1.233505D+00 Symmetry=a2u - MO Center= -8.2D-17, -5.3D-17, -4.8D-15, r^2= 2.1D+00 + MO Center= -1.3D-16, -4.2D-16, 1.7D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.194403 1 O s 34 5.194403 2 O s - 43 -2.329113 2 O pz 13 -2.329113 1 O pz - 32 -1.118398 2 O s 2 1.118398 1 O s - 10 -0.445429 1 O pz 40 -0.445429 2 O pz - 31 -0.404670 2 O s 1 0.404670 1 O s + 4 5.194403 1 O s 34 -5.194403 2 O s + 13 2.329113 1 O pz 43 2.329113 2 O pz + 2 -1.118398 1 O s 32 1.118398 2 O s + 10 0.445429 1 O pz 40 0.445429 2 O pz + 1 -0.404670 1 O s 31 0.404670 2 O s Vector 19 Occ=0.000000D+00 E= 1.246873D+00 Symmetry=b2g - MO Center= 3.8D-16, -6.0D-16, -1.1D-16, r^2= 1.1D+00 + MO Center= 3.4D-16, -6.6D-16, 9.5D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.651478 1 O d -2 49 -0.651478 2 O d -2 + 19 0.651478 1 O d -2 49 0.651478 2 O d -2 + + Vector 20 Occ=0.000000D+00 E= 1.246873D+00 Symmetry=b1g + MO Center= 1.2D-15, -6.3D-16, 9.3D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.651478 1 O d 2 53 0.651478 2 O d 2 + + Vector 21 Occ=0.000000D+00 E= 1.308670D+00 Symmetry=eu + MO Center= -1.3D-15, -4.9D-16, 7.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.456936 1 O d -1 50 -0.456936 2 O d -1 + 22 0.378732 1 O d 1 52 -0.378732 2 O d 1 + 9 -0.106436 1 O py 39 -0.106436 2 O py + 8 0.088220 1 O px 38 0.088220 2 O px + 6 -0.075844 1 O py 36 -0.075844 2 O py + + Vector 22 Occ=0.000000D+00 E= 1.308670D+00 Symmetry=eu + MO Center= -7.0D-16, 6.1D-16, 7.0D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.456936 1 O d 1 52 -0.456936 2 O d 1 + 20 -0.378732 1 O d -1 50 0.378732 2 O d -1 + 8 0.106436 1 O px 38 0.106436 2 O px + 9 0.088220 1 O py 39 0.088220 2 O py + 5 0.075844 1 O px 35 0.075844 2 O px + + Vector 23 Occ=0.000000D+00 E= 1.655321D+00 Symmetry=b1u + MO Center= 5.5D-17, 5.8D-17, -9.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.781282 1 O d -2 49 -0.781282 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 1.655321D+00 Symmetry=b2u + MO Center= 1.9D-16, 2.1D-16, -9.3D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.781282 1 O d 2 53 -0.781282 2 O d 2 + + Vector 25 Occ=0.000000D+00 E= 2.101879D+00 Symmetry=a1g + MO Center= -3.0D-17, -7.7D-18, 3.1D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.829466 1 O d 0 51 0.829466 2 O d 0 + 2 -0.639877 1 O s 32 -0.639877 2 O s + 13 0.624896 1 O pz 43 -0.624896 2 O pz + 10 -0.489464 1 O pz 40 0.489464 2 O pz + 4 0.315505 1 O s 34 0.315505 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.145637D+00 Symmetry=a2u + MO Center= -1.1D-15, -6.8D-16, -3.1D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.253514 1 O s 34 -4.253514 2 O s + 13 2.170168 1 O pz 43 2.170168 2 O pz + 21 1.500222 1 O d 0 51 -1.500222 2 O d 0 + 10 0.914260 1 O pz 40 0.914260 2 O pz + 7 0.252776 1 O pz 37 0.252776 2 O pz + + Vector 27 Occ=0.000000D+00 E= 2.183538D+00 Symmetry=eg + MO Center= 1.3D-16, -1.8D-16, -7.2D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.872708 1 O d -1 50 0.872708 2 O d -1 + 22 0.727831 1 O d 1 52 0.727831 2 O d 1 + 12 0.483017 1 O py 42 -0.483017 2 O py + 11 -0.402832 1 O px 41 0.402832 2 O px + 6 0.083265 1 O py 36 -0.083265 2 O py + + Vector 28 Occ=0.000000D+00 E= 2.183538D+00 Symmetry=eg + MO Center= 1.0D-15, 8.8D-16, -6.0D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.872708 1 O d 1 52 0.872708 2 O d 1 + 20 -0.727831 1 O d -1 50 -0.727831 2 O d -1 + 11 -0.483017 1 O px 41 0.483017 2 O px + 12 -0.402832 1 O py 42 0.402832 2 O py + 5 -0.083265 1 O px 35 0.083265 2 O px + + Vector 29 Occ=0.000000D+00 E= 3.455285D+00 Symmetry=eu + MO Center= -4.4D-17, -7.6D-17, -4.4D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.797850 1 O px 38 0.797850 2 O px + 5 -0.697011 1 O px 35 -0.697011 2 O px + 9 -0.571000 1 O py 39 -0.571000 2 O py + 6 0.498833 1 O py 36 0.498833 2 O py + 11 -0.292743 1 O px 41 -0.292743 2 O px + + Vector 30 Occ=0.000000D+00 E= 3.455285D+00 Symmetry=eu + MO Center= -2.7D-16, 4.5D-16, -9.3D-16, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.797850 1 O py 39 0.797850 2 O py + 6 -0.697011 1 O py 36 -0.697011 2 O py + 8 0.571000 1 O px 38 0.571000 2 O px + 5 -0.498833 1 O px 35 -0.498833 2 O px + 12 -0.292743 1 O py 42 -0.292743 2 O py + + Vector 31 Occ=0.000000D+00 E= 3.575511D+00 Symmetry=a1g + MO Center= 8.9D-18, 1.6D-18, 1.8D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.916532 1 O pz 40 0.916532 2 O pz + 7 0.844877 1 O pz 37 -0.844877 2 O pz + 13 0.476020 1 O pz 43 -0.476020 2 O pz + 27 0.172850 1 O f 0 57 -0.172850 2 O f 0 + 4 -0.076220 1 O s 34 -0.076220 2 O s + + Vector 32 Occ=0.000000D+00 E= 3.736612D+00 Symmetry=eg + MO Center= 8.1D-17, 3.4D-17, 1.7D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.942491 1 O px 38 -0.942491 2 O px + 5 -0.735813 1 O px 35 0.735813 2 O px + 9 0.543529 1 O py 39 -0.543529 2 O py + 11 -0.433266 1 O px 41 0.433266 2 O px + 6 -0.424339 1 O py 36 0.424339 2 O py + + Vector 33 Occ=0.000000D+00 E= 3.736612D+00 Symmetry=eg + MO Center= -6.7D-18, -1.9D-17, 3.3D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.942491 1 O py 39 -0.942491 2 O py + 6 -0.735813 1 O py 36 0.735813 2 O py + 8 -0.543529 1 O px 38 0.543529 2 O px + 12 -0.433266 1 O py 42 0.433266 2 O py + 5 0.424339 1 O px 35 -0.424339 2 O px + + Vector 34 Occ=0.000000D+00 E= 4.601527D+00 Symmetry=b1g + MO Center= -2.1D-18, 1.3D-16, -1.7D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.662847 1 O f 2 59 -0.662847 2 O f 2 + 23 -0.088128 1 O d 2 53 -0.088128 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 4.601527D+00 Symmetry=b2g + MO Center= 6.4D-17, 4.4D-17, -2.2D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.662847 1 O f -2 55 -0.662847 2 O f -2 + 19 -0.088128 1 O d -2 49 -0.088128 2 O d -2 + + Vector 36 Occ=0.000000D+00 E= 4.655171D+00 Symmetry=eu + MO Center= 1.0D-16, 3.6D-17, 1.3D-15, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.596475 1 O f 1 58 0.596475 2 O f 1 + 17 0.213891 1 O d 1 47 -0.213891 2 O d 1 + 8 0.197656 1 O px 38 0.197656 2 O px + 22 -0.167170 1 O d 1 52 0.167170 2 O d 1 + 26 -0.122130 1 O f -1 56 -0.122130 2 O f -1 + + Vector 37 Occ=0.000000D+00 E= 4.655171D+00 Symmetry=eu + MO Center= -4.0D-17, -7.6D-18, 2.0D-15, r^2= 7.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.596475 1 O f -1 56 0.596475 2 O f -1 + 15 0.213891 1 O d -1 45 -0.213891 2 O d -1 + 9 -0.197656 1 O py 39 -0.197656 2 O py + 20 -0.167170 1 O d -1 50 0.167170 2 O d -1 + 28 0.122130 1 O f 1 58 0.122130 2 O f 1 + + Vector 38 Occ=0.000000D+00 E= 4.725585D+00 Symmetry=a2u + MO Center= -7.5D-17, -2.5D-17, -4.0D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.070992 1 O s 34 -3.070992 2 O s + 10 1.963878 1 O pz 40 1.963878 2 O pz + 13 1.083218 1 O pz 43 1.083218 2 O pz + 21 0.921382 1 O d 0 51 -0.921382 2 O d 0 + 7 -0.815738 1 O pz 37 -0.815738 2 O pz + + Vector 39 Occ=0.000000D+00 E= 4.874040D+00 Symmetry=a1g + MO Center= 2.8D-17, 2.3D-17, 1.7D-15, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.512040 1 O f 0 57 -0.512040 2 O f 0 + 16 0.411802 1 O d 0 46 0.411802 2 O d 0 + 21 -0.225086 1 O d 0 51 -0.225086 2 O d 0 + 7 -0.199316 1 O pz 37 0.199316 2 O pz + 2 -0.184686 1 O s 32 -0.184686 2 O s + + Vector 40 Occ=0.000000D+00 E= 4.956599D+00 Symmetry=eu + MO Center= 8.2D-17, 2.9D-16, 9.5D-15, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.664848 1 O f -3 54 0.664848 2 O f -3 + 30 -0.216307 1 O f 3 60 -0.216307 2 O f 3 + + Vector 41 Occ=0.000000D+00 E= 4.956599D+00 Symmetry=eu + MO Center= 2.1D-17, -2.6D-17, 1.6D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.664848 1 O f 3 60 0.664848 2 O f 3 + 24 0.216307 1 O f -3 54 0.216307 2 O f -3 + + Vector 42 Occ=0.000000D+00 E= 5.190399D+00 Symmetry=eg + MO Center= -9.1D-17, -8.9D-17, -1.6D-14, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.680076 1 O f 3 60 -0.680076 2 O f 3 + 24 0.221832 1 O f -3 54 -0.221832 2 O f -3 + + Vector 43 Occ=0.000000D+00 E= 5.190399D+00 Symmetry=eg + MO Center= -6.6D-18, 5.8D-17, -9.6D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.680076 1 O f -3 54 -0.680076 2 O f -3 + 30 -0.221832 1 O f 3 60 0.221832 2 O f 3 + + Vector 44 Occ=0.000000D+00 E= 5.694170D+00 Symmetry=b2u + MO Center= -3.8D-17, -1.7D-16, 1.7D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.722563 1 O f 2 59 0.722563 2 O f 2 + 18 0.262011 1 O d 2 48 -0.262011 2 O d 2 + 23 -0.031580 1 O d 2 53 0.031580 2 O d 2 + + Vector 45 Occ=0.000000D+00 E= 5.694170D+00 Symmetry=b1u + MO Center= -3.1D-17, 3.5D-17, 1.7D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.722563 1 O f -2 55 0.722563 2 O f -2 + 14 0.262011 1 O d -2 44 -0.262011 2 O d -2 + 19 -0.031580 1 O d -2 49 0.031580 2 O d -2 + + Vector 46 Occ=0.000000D+00 E= 5.833124D+00 Symmetry=a2u + MO Center= -2.2D-17, -1.3D-17, 2.3D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.991716 1 O s 34 -3.991716 2 O s + 10 1.932509 1 O pz 40 1.932509 2 O pz + 13 1.652043 1 O pz 43 1.652043 2 O pz + 21 1.449986 1 O d 0 51 -1.449986 2 O d 0 + 27 0.760660 1 O f 0 57 0.760660 2 O f 0 + + Vector 47 Occ=0.000000D+00 E= 6.096639D+00 Symmetry=b1g + MO Center= -7.9D-20, -1.0D-17, 1.3D-14, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.817493 1 O d 2 48 0.817493 2 O d 2 + 23 -0.375263 1 O d 2 53 -0.375263 2 O d 2 + + Vector 48 Occ=0.000000D+00 E= 6.096639D+00 Symmetry=b2g + MO Center= 1.0D-17, 6.3D-17, 3.0D-14, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.817493 1 O d -2 44 0.817493 2 O d -2 + 19 -0.375263 1 O d -2 49 -0.375263 2 O d -2 + + Vector 49 Occ=0.000000D+00 E= 6.302005D+00 Symmetry=eg + MO Center= -1.7D-15, -2.2D-15, 6.4D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.668247 1 O d 1 47 0.668247 2 O d 1 + 15 -0.476866 1 O d -1 45 -0.476866 2 O d -1 + 22 -0.470707 1 O d 1 52 -0.470707 2 O d 1 + 20 0.335900 1 O d -1 50 0.335900 2 O d -1 + 11 0.188325 1 O px 41 -0.188325 2 O px + + Vector 50 Occ=0.000000D+00 E= 6.302005D+00 Symmetry=eg + MO Center= 5.9D-16, -8.5D-16, 4.3D-14, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.668247 1 O d -1 45 0.668247 2 O d -1 + 17 0.476866 1 O d 1 47 0.476866 2 O d 1 + 20 -0.470707 1 O d -1 50 -0.470707 2 O d -1 + 22 -0.335900 1 O d 1 52 -0.335900 2 O d 1 + 12 -0.188325 1 O py 42 0.188325 2 O py + + Vector 51 Occ=0.000000D+00 E= 6.306950D+00 Symmetry=b2u + MO Center= 5.0D-16, 2.7D-16, -1.3D-14, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.791992 1 O d 2 48 -0.791992 2 O d 2 + 23 -0.505516 1 O d 2 53 0.505516 2 O d 2 + 29 -0.285277 1 O f 2 59 -0.285277 2 O f 2 + + Vector 52 Occ=0.000000D+00 E= 6.306950D+00 Symmetry=b1u + MO Center= 9.4D-16, 2.8D-15, -3.2D-14, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.791992 1 O d -2 44 -0.791992 2 O d -2 + 19 -0.505516 1 O d -2 49 0.505516 2 O d -2 + 25 -0.285277 1 O f -2 55 -0.285277 2 O f -2 + + Vector 53 Occ=0.000000D+00 E= 6.405471D+00 Symmetry=eu + MO Center= 4.4D-18, -1.3D-17, -6.2D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.676855 1 O d 1 47 -0.676855 2 O d 1 + 15 -0.447287 1 O d -1 45 0.447287 2 O d -1 + 22 -0.316577 1 O d 1 52 0.316577 2 O d 1 + 20 0.209204 1 O d -1 50 -0.209204 2 O d -1 + 28 -0.162722 1 O f 1 58 -0.162722 2 O f 1 + + Vector 54 Occ=0.000000D+00 E= 6.405471D+00 Symmetry=eu + MO Center= 9.9D-18, -6.6D-18, -4.2D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.676855 1 O d -1 45 -0.676855 2 O d -1 + 17 0.447287 1 O d 1 47 -0.447287 2 O d 1 + 20 -0.316577 1 O d -1 50 0.316577 2 O d -1 + 22 -0.209204 1 O d 1 52 0.209204 2 O d 1 + 26 -0.162722 1 O f -1 56 -0.162722 2 O f -1 + + Vector 55 Occ=0.000000D+00 E= 6.622376D+00 Symmetry=a2u + MO Center= -5.7D-17, -4.2D-17, 7.6D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.815947 1 O s 32 -0.815947 2 O s + 16 -0.710509 1 O d 0 46 0.710509 2 O d 0 + 3 -0.656709 1 O s 33 0.656709 2 O s + 1 0.652073 1 O s 31 -0.652073 2 O s + 4 -0.491349 1 O s 34 0.491349 2 O s + + Vector 56 Occ=0.000000D+00 E= 6.922252D+00 Symmetry=a1g + MO Center= -3.3D-17, -1.8D-18, -4.3D-15, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.745967 1 O s 32 1.745967 2 O s + 3 -1.561028 1 O s 33 -1.561028 2 O s + 1 1.424817 1 O s 31 1.424817 2 O s + 4 -0.640859 1 O s 34 -0.640859 2 O s + 16 -0.301218 1 O d 0 46 -0.301218 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.173272D+00 Symmetry=eg + MO Center= -1.7D-16, -1.1D-16, -2.9D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.880415 1 O f 1 58 -0.880415 2 O f 1 + 22 0.848606 1 O d 1 52 0.848606 2 O d 1 + 8 -0.552676 1 O px 38 0.552676 2 O px + 26 0.423699 1 O f -1 56 -0.423699 2 O f -1 + 20 0.408390 1 O d -1 50 0.408390 2 O d -1 + + Vector 58 Occ=0.000000D+00 E= 7.173272D+00 Symmetry=eg + MO Center= -5.2D-17, 1.5D-17, -3.2D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.880415 1 O f -1 56 -0.880415 2 O f -1 + 20 0.848606 1 O d -1 50 0.848606 2 O d -1 + 9 0.552676 1 O py 39 -0.552676 2 O py + 28 -0.423699 1 O f 1 58 0.423699 2 O f 1 + 22 -0.408390 1 O d 1 52 -0.408390 2 O d 1 + + Vector 59 Occ=0.000000D+00 E= 7.593938D+00 Symmetry=a1g + MO Center= -7.5D-18, 5.5D-18, -4.2D-15, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.430774 1 O s 32 1.430774 2 O s + 1 0.950949 1 O s 31 0.950949 2 O s + 21 -0.780561 1 O d 0 51 -0.780561 2 O d 0 + 16 0.774359 1 O d 0 46 0.774359 2 O d 0 + 3 -0.643313 1 O s 33 -0.643313 2 O s + + Vector 60 Occ=0.000000D+00 E= 1.193456D+01 Symmetry=a2u + MO Center= 9.8D-19, 9.1D-19, 1.8D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.288081 1 O s 32 -3.288081 2 O s + 10 2.764706 1 O pz 40 2.764706 2 O pz + 1 2.206932 1 O s 31 -2.206932 2 O s + 3 -1.982595 1 O s 33 1.982595 2 O s + 21 1.489314 1 O d 0 51 -1.489314 2 O d 0 alpha - beta orbital overlaps @@ -1693,33 +3396,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 7 5 9 8 10 - overlap 1.000 1.000 0.999 0.999 0.870 0.870 0.999 0.793 0.793 0.998 + beta 1 2 3 4 7 6 5 9 8 10 + overlap 1.000 1.000 0.999 0.999 0.900 0.900 0.999 0.919 0.919 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 16 15 17 18 19 20 - overlap 0.999 0.866 0.866 0.996 0.987 0.987 0.996 1.000 1.000 1.000 + beta 11 12 13 14 16 15 17 18 19 20 + overlap 0.999 0.993 0.993 0.996 0.772 0.772 0.996 1.000 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 28 27 30 29 - overlap 0.900 0.900 1.000 1.000 1.000 1.000 0.990 0.990 0.770 0.770 + beta 21 22 23 24 25 26 27 28 30 29 + overlap 0.943 0.943 1.000 1.000 1.000 1.000 0.897 0.897 0.755 0.755 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 39 40 - overlap 1.000 0.792 0.792 1.000 1.000 0.975 0.975 1.000 1.000 0.990 + beta 31 32 33 34 35 36 37 38 39 41 + overlap 1.000 0.923 0.923 1.000 1.000 0.975 0.975 1.000 1.000 0.931 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 45 46 47 48 51 52 - overlap 0.990 0.853 0.853 0.999 0.999 1.000 1.000 1.000 0.999 0.999 + beta 40 42 43 44 45 46 47 48 51 52 + overlap 0.931 0.720 0.720 0.999 0.999 1.000 1.000 1.000 0.999 0.999 alpha 51 52 53 54 55 56 57 58 59 60 - beta 49 50 54 53 55 56 58 57 59 60 - overlap 0.985 0.985 0.874 0.874 1.000 1.000 0.867 0.867 1.000 1.000 + beta 50 49 54 53 55 56 57 58 59 60 + overlap 0.776 0.776 0.872 0.872 1.000 1.000 0.991 0.991 1.000 1.000 -------------------------- @@ -1743,25 +3446,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -9.000000 -7.000000 16.000000 + 0 0 0 0 -0.000000 -9.000000 -7.000000 16.000000 - 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 + 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 -7.386050 -4.271740 -3.114310 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 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 -7.386050 -4.271740 -3.114310 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 2 0 0 2 -7.749457 -16.380638 -12.528819 21.160000 - - Parallel integral file used 8 records with 0 large values - Line search: step= 1.00 grad=-1.2D-01 hess= 7.1D-02 energy= -150.380767 mode=downhill new step= 0.82 predicted energy= -150.383183 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 1 @@ -1775,8 +3478,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -1.12234431 - 2 O 8.0000 0.00000000 0.00000000 1.12234431 + 1 O 8.0000 0.00000000 0.00000000 -1.12234428 + 2 O 8.0000 0.00000000 0.00000000 1.12234428 Atomic Mass ----------- @@ -1784,7 +3487,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 28.5117496895 + Effective nuclear repulsion energy (a.u.) 28.5117503585 Nuclear Dipole moment (a.u.) ---------------------------- @@ -1812,6 +3515,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O2, ccCA test + + + Summary of "ao basis" -> "cc-pvtz" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O cc-pvtz 10 30 4s3p2d1f + + + Symmetry analysis of basis + -------------------------- + + a1g 10 + a1u 0 + a2g 0 + a2u 10 + b1g 3 + b1u 3 + b2g 3 + b2u 3 + eg 14 + eu 14 + Caching 1-el integrals General Information @@ -1828,9 +3554,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 60 number of shells: 20 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -1858,7 +3584,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 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 + 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. @@ -1870,11 +3596,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + 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 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : @@ -1913,388 +3639,1149 @@ O2, ccCA test 11 a2u 12 eu 13 eu 14 a1g 15 eg 16 eg 17 a1g 18 a2u 19 b2g - Time after variat. SCF: 1.9 - Time prior to 1st pass: 1.9 + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 139164 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.512D+04 #integrals = 2.576D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./o2_ccca.gridpts.0 + Grid_pts file = /scratch/o2_ccca.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 742156 + Max. records in memory = 2 Max. recs in file = 33775025 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.85 12846632 - Stack Space remaining (MW): 131.07 131071413 + Heap Space remaining (MW): 0.00 96 + Stack Space remaining (MW): 131.07 131071388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -150.3797338473 -1.79D+02 3.41D-04 1.66D-03 2.1 + d= 0,ls=0.0,diis 1 -150.3797338232 -1.79D+02 3.41D-04 1.66D-03 3.4 3.20D-04 1.56D-03 - d= 0,ls=0.0,diis 2 -150.3804305401 -6.97D-04 1.38D-04 1.21D-04 2.2 + d= 0,ls=0.0,diis 2 -150.3804305174 -6.97D-04 1.38D-04 1.21D-04 3.5 7.00D-05 5.64D-05 - d= 0,ls=0.0,diis 3 -150.3804487965 -1.83D-05 4.16D-05 3.83D-05 2.3 + d= 0,ls=0.0,diis 3 -150.3804487737 -1.83D-05 4.16D-05 3.83D-05 3.6 3.31D-05 3.54D-05 - d= 0,ls=0.0,diis 4 -150.3804603917 -1.16D-05 4.41D-06 1.49D-07 2.3 + d= 0,ls=0.0,diis 4 -150.3804603690 -1.16D-05 4.41D-06 1.49D-07 3.7 7.55D-07 1.54D-08 - d= 0,ls=0.0,diis 5 -150.3804604286 -3.69D-08 4.08D-07 1.47D-09 2.3 + d= 0,ls=0.0,diis 5 -150.3804604059 -3.69D-08 4.08D-07 1.47D-09 3.9 5.11D-07 2.87D-09 - Total DFT energy = -150.380460428648 - One electron energy = -262.827975597998 - Coulomb energy = 100.992635188813 - Exchange-Corr. energy = -17.056869709005 - Nuclear repulsion energy = 28.511749689542 + Total DFT energy = -150.380460405945 + One electron energy = -262.827976869982 + Coulomb energy = 100.992635814711 + Exchange-Corr. energy = -17.056869709162 + Nuclear repulsion energy = 28.511750358488 Numeric. integr. density = 15.999999984325 - Total iterative time = 0.4s + Total iterative time = 0.7s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 3.0 3.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 2.0 2.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 2.0 0.0 + eu 2.0 2.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.928808D+01 Symmetry=a1g - MO Center= -4.0D-21, -2.6D-21, 2.5D-12, r^2= 3.7D-01 + MO Center= -7.1D-22, -4.4D-22, 3.2D-11, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.686245 2 O s 1 0.686245 1 O s + 1 0.686245 1 O s 31 0.686245 2 O s + 3 0.036898 1 O s 33 0.036898 2 O s Vector 2 Occ=1.000000D+00 E=-1.928784D+01 Symmetry=a2u - MO Center= -3.9D-19, -2.9D-18, -2.5D-12, r^2= 3.7D-01 + MO Center= 9.8D-32, 1.1D-31, -3.2D-11, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.685230 1 O s 31 -0.685230 2 O s + 3 0.037305 1 O s 33 -0.037305 2 O s Vector 3 Occ=1.000000D+00 E=-1.325112D+00 Symmetry=a1g - MO Center= -7.4D-18, -4.3D-18, -2.1D-15, r^2= 4.5D-01 + MO Center= 3.1D-33, 2.0D-33, -1.2D-16, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.364681 2 O s 2 0.364681 1 O s + 2 0.364681 1 O s 32 0.364681 2 O s + 4 0.144077 1 O s 34 0.144077 2 O s + 10 0.114891 1 O pz 40 -0.114891 2 O pz + 3 0.106063 1 O s 33 0.106063 2 O s + 7 0.101498 1 O pz 37 -0.101498 2 O pz Vector 4 Occ=1.000000D+00 E=-8.362808D-01 Symmetry=a2u - MO Center= -2.3D-33, 6.7D-33, 2.1D-15, r^2= 1.0D+00 + MO Center= 6.8D-33, 5.4D-33, -4.2D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.413215 2 O s 2 0.413215 1 O s - 34 -0.327749 2 O s 4 0.327749 1 O s + 2 0.413215 1 O s 32 -0.413215 2 O s + 4 0.327749 1 O s 34 -0.327749 2 O s + 3 0.125661 1 O s 33 -0.125661 2 O s + 10 -0.081997 1 O pz 40 -0.081997 2 O pz + 7 -0.078501 1 O pz 37 -0.078501 2 O pz Vector 5 Occ=1.000000D+00 E=-5.749394D-01 Symmetry=eu - MO Center= -2.6D-16, 9.3D-17, 1.4D-15, r^2= 8.1D-01 + MO Center= 1.3D-16, -1.4D-16, -1.1D-15, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.253036 2 O px 8 -0.253036 1 O px - 35 -0.212968 2 O px 5 -0.212968 1 O px - 39 0.197445 2 O py 9 0.197445 1 O py - 6 0.166179 1 O py 36 0.166179 2 O py + 9 0.320777 1 O py 39 0.320777 2 O py + 6 0.269982 1 O py 36 0.269982 2 O py + 12 0.178038 1 O py 42 0.178038 2 O py + 20 0.025116 1 O d -1 50 -0.025116 2 O d -1 Vector 6 Occ=1.000000D+00 E=-5.749394D-01 Symmetry=eu - MO Center= 1.9D-14, 2.4D-14, 4.1D-15, r^2= 8.1D-01 + MO Center= 2.4D-15, -2.8D-17, 6.4D-15, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.253036 2 O py 9 0.253036 1 O py - 36 0.212968 2 O py 6 0.212968 1 O py - 8 0.197445 1 O px 38 0.197445 2 O px - 5 0.166179 1 O px 35 0.166179 2 O px + 8 0.320777 1 O px 38 0.320777 2 O px + 5 0.269982 1 O px 35 0.269982 2 O px + 11 0.178038 1 O px 41 0.178038 2 O px + 22 -0.025116 1 O d 1 52 0.025116 2 O d 1 Vector 7 Occ=1.000000D+00 E=-5.569756D-01 Symmetry=a1g - MO Center= -1.6D-14, -2.1D-14, -9.7D-15, r^2= 1.1D+00 + MO Center= -2.5D-15, 8.5D-17, -1.2D-18, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.308864 1 O pz 40 -0.308864 2 O pz 7 0.268460 1 O pz 37 -0.268460 2 O pz - 34 -0.229328 2 O s 4 -0.229328 1 O s + 4 -0.229328 1 O s 34 -0.229328 2 O s 13 0.159030 1 O pz 43 -0.159030 2 O pz + 2 -0.126430 1 O s 32 -0.126430 2 O s Vector 8 Occ=1.000000D+00 E=-3.067633D-01 Symmetry=eg - MO Center= -2.9D-16, 6.0D-16, -5.2D-15, r^2= 9.4D-01 + MO Center= 8.7D-31, 5.2D-31, -6.7D-15, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.300994 1 O py 39 -0.300994 2 O py - 12 0.262354 1 O py 42 -0.262354 2 O py - 6 0.254399 1 O py 36 -0.254399 2 O py - 38 0.212942 2 O px 8 -0.212942 1 O px - 41 0.185605 2 O px 11 -0.185605 1 O px + 8 0.348183 1 O px 38 -0.348183 2 O px + 11 0.303485 1 O px 41 -0.303485 2 O px + 5 0.294283 1 O px 35 -0.294283 2 O px + 9 -0.121287 1 O py 39 0.121287 2 O py + 12 -0.105716 1 O py 42 0.105716 2 O py Vector 9 Occ=1.000000D+00 E=-3.067633D-01 Symmetry=eg - MO Center= 5.7D-16, -1.5D-15, -5.8D-17, r^2= 9.4D-01 + MO Center= 4.3D-31, 1.4D-31, 1.5D-15, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.300994 1 O px 38 0.300994 2 O px - 11 -0.262354 1 O px 41 0.262354 2 O px - 5 -0.254399 1 O px 35 0.254399 2 O px - 39 0.212942 2 O py 9 -0.212942 1 O py - 42 0.185605 2 O py 12 -0.185605 1 O py + 9 0.348183 1 O py 39 -0.348183 2 O py + 12 0.303485 1 O py 42 -0.303485 2 O py + 6 0.294283 1 O py 36 -0.294283 2 O py + 8 0.121287 1 O px 38 -0.121287 2 O px + 11 0.105716 1 O px 41 -0.105716 2 O px - Vector 10 Occ=0.000000D+00 E= 1.999488D-01 Symmetry=a2u - MO Center= -4.0D-19, -7.1D-19, 9.7D-15, r^2= 1.9D+00 + Vector 10 Occ=0.000000D+00 E= 1.999489D-01 Symmetry=a2u + MO Center= -3.3D-16, 3.7D-16, -9.4D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.671426 1 O s 34 -1.671426 2 O s - 43 1.344239 2 O pz 13 1.344239 1 O pz - 40 0.359270 2 O pz 10 0.359270 1 O pz + 13 1.344239 1 O pz 43 1.344239 2 O pz + 10 0.359270 1 O pz 40 0.359270 2 O pz 2 0.251813 1 O s 32 -0.251813 2 O s - 37 0.240987 2 O pz 7 0.240987 1 O pz + 7 0.240987 1 O pz 37 0.240987 2 O pz Vector 11 Occ=0.000000D+00 E= 4.947794D-01 Symmetry=eu - MO Center= -1.3D-19, 1.9D-19, 2.2D-17, r^2= 2.1D+00 + MO Center= -9.3D-16, 3.2D-15, -1.6D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.585924 1 O py 42 0.585924 2 O py - 39 -0.411724 2 O py 9 -0.411724 1 O py - 41 -0.388249 2 O px 11 -0.388249 1 O px - 8 0.272819 1 O px 38 0.272819 2 O px - 36 -0.154037 2 O py 6 -0.154037 1 O py + 12 0.676711 1 O py 42 0.676711 2 O py + 9 -0.475519 1 O py 39 -0.475519 2 O py + 11 -0.190018 1 O px 41 -0.190018 2 O px + 6 -0.177905 1 O py 36 -0.177905 2 O py + 8 0.133524 1 O px 38 0.133524 2 O px Vector 12 Occ=0.000000D+00 E= 4.947794D-01 Symmetry=eu - MO Center= 1.9D-16, 3.9D-16, 2.9D-15, r^2= 2.1D+00 + MO Center= -1.7D-15, -4.6D-16, -1.2D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.585924 1 O px 41 0.585924 2 O px - 8 -0.411724 1 O px 38 -0.411724 2 O px - 42 0.388249 2 O py 12 0.388249 1 O py - 39 -0.272819 2 O py 9 -0.272819 1 O py - 35 -0.154037 2 O px 5 -0.154037 1 O px + 11 0.676711 1 O px 41 0.676711 2 O px + 8 -0.475519 1 O px 38 -0.475519 2 O px + 12 0.190018 1 O py 42 0.190018 2 O py + 5 -0.177905 1 O px 35 -0.177905 2 O px + 9 -0.133524 1 O py 39 -0.133524 2 O py Vector 13 Occ=0.000000D+00 E= 5.011842D-01 Symmetry=a2u - MO Center= 1.3D-16, 1.0D-16, 1.8D-14, r^2= 2.7D+00 + MO Center= 3.8D-15, -1.1D-14, -8.8D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.073405 1 O s 34 -2.073405 2 O s - 43 1.799853 2 O pz 13 1.799853 1 O pz - 40 -0.311188 2 O pz 10 -0.311188 1 O pz - 37 -0.310730 2 O pz 7 -0.310730 1 O pz - 51 -0.290760 2 O d 0 21 0.290760 1 O d 0 + 13 1.799853 1 O pz 43 1.799853 2 O pz + 7 -0.310730 1 O pz 10 -0.311188 1 O pz + 37 -0.310730 2 O pz 40 -0.311188 2 O pz + 21 0.290760 1 O d 0 51 -0.290760 2 O d 0 Vector 14 Occ=0.000000D+00 E= 5.460782D-01 Symmetry=a1g - MO Center= -6.6D-16, -4.0D-16, -1.6D-14, r^2= 3.0D+00 + MO Center= 1.2D-15, -1.3D-15, 9.0D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.005859 1 O pz 43 -1.005859 2 O pz 10 -0.455446 1 O pz 40 0.455446 2 O pz - 34 -0.427996 2 O s 4 -0.427996 1 O s + 4 -0.427996 1 O s 34 -0.427996 2 O s + 7 -0.131833 1 O pz 37 0.131833 2 O pz + 2 0.121405 1 O s 32 0.121405 2 O s Vector 15 Occ=0.000000D+00 E= 6.127706D-01 Symmetry=eg - MO Center= -9.3D-16, -1.0D-15, 4.5D-16, r^2= 2.7D+00 + MO Center= 4.0D-15, 6.2D-15, 6.6D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.287961 2 O px 11 -1.287961 1 O px - 38 -0.474626 2 O px 8 0.474626 1 O px - 42 0.202660 2 O py 12 -0.202660 1 O py - 35 -0.182336 2 O px 5 0.182336 1 O px + 12 1.110952 1 O py 42 -1.110952 2 O py + 11 0.682423 1 O px 41 -0.682423 2 O px + 9 -0.409396 1 O py 39 0.409396 2 O py + 8 -0.251480 1 O px 38 0.251480 2 O px + 6 -0.157277 1 O py 36 0.157277 2 O py Vector 16 Occ=0.000000D+00 E= 6.127706D-01 Symmetry=eg - MO Center= -1.4D-16, -1.6D-16, -9.6D-15, r^2= 2.7D+00 + MO Center= -7.3D-15, 4.5D-15, 1.1D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.287961 1 O py 42 -1.287961 2 O py - 9 -0.474626 1 O py 39 0.474626 2 O py - 41 0.202660 2 O px 11 -0.202660 1 O px - 36 0.182336 2 O py 6 -0.182336 1 O py + 11 1.110952 1 O px 41 -1.110952 2 O px + 12 -0.682423 1 O py 42 0.682423 2 O py + 8 -0.409396 1 O px 38 0.409396 2 O px + 9 0.251480 1 O py 39 -0.251480 2 O py + 5 -0.157277 1 O px 35 0.157277 2 O px Vector 17 Occ=0.000000D+00 E= 6.560409D-01 Symmetry=a1g - MO Center= -1.8D-15, -3.7D-15, 5.8D-16, r^2= 1.4D+00 + MO Center= 1.3D-15, -1.1D-15, 1.1D-14, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.905095 1 O s 34 -0.905095 2 O s - 32 0.902464 2 O s 2 0.902464 1 O s - 31 0.314733 2 O s 1 0.314733 1 O s + 2 0.902464 1 O s 4 -0.905095 1 O s + 32 0.902464 2 O s 34 -0.905095 2 O s + 1 0.314733 1 O s 31 0.314733 2 O s 3 0.181109 1 O s 33 0.181109 2 O s 13 -0.156671 1 O pz 43 0.156671 2 O pz Vector 18 Occ=0.000000D+00 E= 1.196472D+00 Symmetry=b2g - MO Center= 1.3D-15, 2.4D-15, 8.6D-15, r^2= 1.0D+00 + MO Center= -2.0D-16, 5.3D-17, -2.0D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.644727 2 O d -2 19 0.644727 1 O d -2 + 19 0.644727 1 O d -2 49 0.644727 2 O d -2 Vector 19 Occ=0.000000D+00 E= 1.196472D+00 Symmetry=b1g - MO Center= -2.0D-15, 1.1D-15, 3.8D-15, r^2= 1.0D+00 + MO Center= -8.2D-17, 1.6D-16, 2.9D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -0.644727 2 O d 2 23 -0.644727 1 O d 2 + 23 0.644727 1 O d 2 53 0.644727 2 O d 2 + + Vector 20 Occ=0.000000D+00 E= 1.198205D+00 Symmetry=a2u + MO Center= 6.1D-17, 8.8D-17, -1.6D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.664976 1 O s 34 -5.664976 2 O s + 13 2.509627 1 O pz 43 2.509627 2 O pz + 2 -1.070577 1 O s 32 1.070577 2 O s + 10 0.558180 1 O pz 40 0.558180 2 O pz + 21 0.391073 1 O d 0 51 -0.391073 2 O d 0 + + Vector 21 Occ=0.000000D+00 E= 1.295555D+00 Symmetry=eu + MO Center= 4.4D-16, -9.6D-16, 8.7D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.518618 1 O d -1 50 -0.518618 2 O d -1 + 22 0.288286 1 O d 1 52 -0.288286 2 O d 1 + 9 -0.121956 1 O py 39 -0.121956 2 O py + 6 -0.081612 1 O py 36 -0.081612 2 O py + 8 0.067792 1 O px 38 0.067792 2 O px + + Vector 22 Occ=0.000000D+00 E= 1.295555D+00 Symmetry=eu + MO Center= -6.1D-17, -5.8D-17, 6.7D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.518618 1 O d 1 52 -0.518618 2 O d 1 + 20 -0.288286 1 O d -1 50 0.288286 2 O d -1 + 8 0.121956 1 O px 38 0.121956 2 O px + 5 0.081612 1 O px 35 0.081612 2 O px + 9 0.067792 1 O py 39 0.067792 2 O py + + Vector 23 Occ=0.000000D+00 E= 1.605722D+00 Symmetry=b1u + MO Center= -1.4D-16, -8.4D-17, 1.7D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.785167 1 O d -2 49 -0.785167 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 1.605722D+00 Symmetry=b2u + MO Center= -1.5D-17, 2.5D-17, -1.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.785167 1 O d 2 53 -0.785167 2 O d 2 + + Vector 25 Occ=0.000000D+00 E= 2.101805D+00 Symmetry=a1g + MO Center= -5.9D-17, -2.1D-17, 4.2D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.853849 1 O d 0 51 0.853849 2 O d 0 + 13 0.668382 1 O pz 43 -0.668382 2 O pz + 2 -0.659758 1 O s 32 -0.659758 2 O s + 10 -0.506647 1 O pz 40 0.506647 2 O pz + 4 0.327628 1 O s 34 0.327628 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.128251D+00 Symmetry=a2u + MO Center= -1.1D-15, -6.5D-16, -4.3D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.404920 1 O s 34 -4.404920 2 O s + 13 2.190378 1 O pz 43 2.190378 2 O pz + 21 1.523129 1 O d 0 51 -1.523129 2 O d 0 + 10 1.027557 1 O pz 40 1.027557 2 O pz + 7 0.255114 1 O pz 37 0.255114 2 O pz + + Vector 27 Occ=0.000000D+00 E= 2.166282D+00 Symmetry=eg + MO Center= 9.6D-16, 5.6D-16, -6.2D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.989144 1 O d 1 52 0.989144 2 O d 1 + 20 -0.624355 1 O d -1 50 -0.624355 2 O d -1 + 11 -0.565778 1 O px 41 0.565778 2 O px + 12 -0.357123 1 O py 42 0.357123 2 O py + 5 -0.101949 1 O px 35 0.101949 2 O px + + Vector 28 Occ=0.000000D+00 E= 2.166282D+00 Symmetry=eg + MO Center= 1.7D-16, -9.8D-17, -7.4D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.989144 1 O d -1 50 0.989144 2 O d -1 + 22 0.624355 1 O d 1 52 0.624355 2 O d 1 + 12 0.565778 1 O py 42 -0.565778 2 O py + 11 -0.357123 1 O px 41 0.357123 2 O px + 6 0.101949 1 O py 36 -0.101949 2 O py + + Vector 29 Occ=0.000000D+00 E= 3.385604D+00 Symmetry=eu + MO Center= -2.9D-17, 1.6D-17, -4.5D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.991860 1 O px 38 0.991860 2 O px + 5 -0.855344 1 O px 35 -0.855344 2 O px + 11 -0.367255 1 O px 41 -0.367255 2 O px + 22 0.100397 1 O d 1 52 -0.100397 2 O d 1 + 28 -0.031759 1 O f 1 58 -0.031759 2 O f 1 + + Vector 30 Occ=0.000000D+00 E= 3.385604D+00 Symmetry=eu + MO Center= 8.2D-19, -4.8D-17, -1.3D-15, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.991860 1 O py 39 0.991860 2 O py + 6 -0.855344 1 O py 36 -0.855344 2 O py + 12 -0.367255 1 O py 42 -0.367255 2 O py + 20 -0.100397 1 O d -1 50 0.100397 2 O d -1 + 26 0.031759 1 O f -1 56 0.031759 2 O f -1 + + Vector 31 Occ=0.000000D+00 E= 3.574769D+00 Symmetry=a1g + MO Center= -2.9D-17, 2.5D-16, 2.8D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.891845 1 O pz 40 0.891845 2 O pz + 7 0.828731 1 O pz 37 -0.828731 2 O pz + 13 0.460933 1 O pz 43 -0.460933 2 O pz + 27 0.201644 1 O f 0 57 -0.201644 2 O f 0 + 4 -0.082227 1 O s 34 -0.082227 2 O s + + Vector 32 Occ=0.000000D+00 E= 3.677563D+00 Symmetry=eg + MO Center= -3.1D-18, 1.9D-19, 7.8D-16, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.929152 1 O py 39 -0.929152 2 O py + 6 -0.708590 1 O py 36 0.708590 2 O py + 8 -0.599818 1 O px 38 0.599818 2 O px + 5 0.457433 1 O px 35 -0.457433 2 O px + 12 -0.416884 1 O py 42 0.416884 2 O py + + Vector 33 Occ=0.000000D+00 E= 3.677563D+00 Symmetry=eg + MO Center= 1.7D-17, 2.3D-17, 1.3D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.929152 1 O px 38 -0.929152 2 O px + 5 -0.708590 1 O px 35 0.708590 2 O px + 9 0.599818 1 O py 39 -0.599818 2 O py + 6 -0.457433 1 O py 36 0.457433 2 O py + 11 -0.416884 1 O px 41 0.416884 2 O px + + Vector 34 Occ=0.000000D+00 E= 4.541658D+00 Symmetry=b1g + MO Center= 3.7D-16, 1.3D-17, 3.5D-15, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.658103 1 O f 2 59 -0.658103 2 O f 2 + 23 -0.093207 1 O d 2 53 -0.093207 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 4.541658D+00 Symmetry=b2g + MO Center= -4.5D-17, -8.2D-17, 3.4D-15, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.658103 1 O f -2 55 -0.658103 2 O f -2 + 19 -0.093207 1 O d -2 49 -0.093207 2 O d -2 + + Vector 36 Occ=0.000000D+00 E= 4.631729D+00 Symmetry=eu + MO Center= -2.1D-17, 4.6D-17, 2.2D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.561536 1 O f -1 56 0.561536 2 O f -1 + 15 0.232765 1 O d -1 45 -0.232765 2 O d -1 + 28 0.202405 1 O f 1 58 0.202405 2 O f 1 + 20 -0.173725 1 O d -1 50 0.173725 2 O d -1 + 9 -0.165304 1 O py 39 -0.165304 2 O py + + Vector 37 Occ=0.000000D+00 E= 4.631729D+00 Symmetry=eu + MO Center= -2.0D-16, 2.5D-16, 1.4D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.561536 1 O f 1 58 0.561536 2 O f 1 + 17 0.232765 1 O d 1 47 -0.232765 2 O d 1 + 26 -0.202405 1 O f -1 56 -0.202405 2 O f -1 + 22 -0.173725 1 O d 1 52 0.173725 2 O d 1 + 8 0.165304 1 O px 38 0.165304 2 O px + + Vector 38 Occ=0.000000D+00 E= 4.707519D+00 Symmetry=a2u + MO Center= -3.8D-17, -1.5D-17, -4.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.636265 1 O s 34 -3.636265 2 O s + 10 2.234323 1 O pz 40 2.234323 2 O pz + 13 1.290769 1 O pz 43 1.290769 2 O pz + 21 1.056708 1 O d 0 51 -1.056708 2 O d 0 + 7 -0.846910 1 O pz 37 -0.846910 2 O pz + + Vector 39 Occ=0.000000D+00 E= 4.867340D+00 Symmetry=eu + MO Center= -3.4D-17, -3.1D-17, 1.3D-14, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.657725 1 O f 3 60 0.657725 2 O f 3 + 24 -0.232525 1 O f -3 54 -0.232525 2 O f -3 + + Vector 40 Occ=0.000000D+00 E= 4.867340D+00 Symmetry=eu + MO Center= -1.4D-17, 1.1D-17, 8.2D-15, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.657725 1 O f -3 54 0.657725 2 O f -3 + 30 0.232525 1 O f 3 60 0.232525 2 O f 3 + + Vector 41 Occ=0.000000D+00 E= 4.885143D+00 Symmetry=a1g + MO Center= 2.0D-17, 2.3D-17, 5.3D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.482759 1 O f 0 57 -0.482759 2 O f 0 + 16 0.440600 1 O d 0 46 0.440600 2 O d 0 + 21 -0.246333 1 O d 0 51 -0.246333 2 O d 0 + 7 -0.239864 1 O pz 37 0.239864 2 O pz + 2 -0.213928 1 O s 32 -0.213928 2 O s + + Vector 42 Occ=0.000000D+00 E= 5.130116D+00 Symmetry=eg + MO Center= -4.9D-17, -6.9D-17, -7.1D-15, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.716992 1 O f -3 54 -0.716992 2 O f -3 + + Vector 43 Occ=0.000000D+00 E= 5.130116D+00 Symmetry=eg + MO Center= -2.2D-18, 6.0D-16, -1.4D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.716992 1 O f 3 60 -0.716992 2 O f 3 + + Vector 44 Occ=0.000000D+00 E= 5.696565D+00 Symmetry=a2u + MO Center= -2.0D-17, -8.0D-20, 4.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.843347 1 O s 34 -3.843347 2 O s + 10 1.896526 1 O pz 40 1.896526 2 O pz + 13 1.569363 1 O pz 43 1.569363 2 O pz + 21 1.380762 1 O d 0 51 -1.380762 2 O d 0 + 27 0.796313 1 O f 0 57 0.796313 2 O f 0 + + Vector 45 Occ=0.000000D+00 E= 5.697830D+00 Symmetry=b2u + MO Center= -2.9D-17, 4.8D-17, -1.2D-15, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.708737 1 O f 2 59 0.708737 2 O f 2 + 18 0.320689 1 O d 2 48 -0.320689 2 O d 2 + 23 -0.059570 1 O d 2 53 0.059570 2 O d 2 + + Vector 46 Occ=0.000000D+00 E= 5.697830D+00 Symmetry=b1u + MO Center= -4.1D-16, -7.3D-16, -5.6D-16, r^2= 7.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.708737 1 O f -2 55 0.708737 2 O f -2 + 14 0.320689 1 O d -2 44 -0.320689 2 O d -2 + 19 -0.059570 1 O d -2 49 0.059570 2 O d -2 + + Vector 47 Occ=0.000000D+00 E= 5.986195D+00 Symmetry=b1g + MO Center= 9.6D-17, 8.3D-17, 2.3D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.817689 1 O d 2 48 0.817689 2 O d 2 + 23 -0.377920 1 O d 2 53 -0.377920 2 O d 2 + + Vector 48 Occ=0.000000D+00 E= 5.986195D+00 Symmetry=b2g + MO Center= -1.9D-18, 1.2D-16, 8.1D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.817689 1 O d -2 44 0.817689 2 O d -2 + 19 -0.377920 1 O d -2 49 -0.377920 2 O d -2 + + Vector 49 Occ=0.000000D+00 E= 6.212955D+00 Symmetry=b2u + MO Center= -1.6D-17, -5.1D-17, -2.6D-14, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.770446 1 O d 2 48 -0.770446 2 O d 2 + 23 -0.517631 1 O d 2 53 0.517631 2 O d 2 + 29 -0.345035 1 O f 2 59 -0.345035 2 O f 2 + + Vector 50 Occ=0.000000D+00 E= 6.212955D+00 Symmetry=b1u + MO Center= -1.9D-17, -1.4D-16, -1.1D-14, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.770446 1 O d -2 44 -0.770446 2 O d -2 + 19 -0.517631 1 O d -2 49 0.517631 2 O d -2 + 25 -0.345035 1 O f -2 55 -0.345035 2 O f -2 + + Vector 51 Occ=0.000000D+00 E= 6.277867D+00 Symmetry=eg + MO Center= 6.1D-17, 2.3D-17, 3.2D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.643814 1 O d 1 47 0.643814 2 O d 1 + 15 0.546976 1 O d -1 45 0.546976 2 O d -1 + 22 -0.526655 1 O d 1 52 -0.526655 2 O d 1 + 20 -0.447439 1 O d -1 50 -0.447439 2 O d -1 + 11 0.202056 1 O px 41 -0.202056 2 O px + + Vector 52 Occ=0.000000D+00 E= 6.277867D+00 Symmetry=eg + MO Center= 3.6D-16, 3.7D-16, 3.6D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.643814 1 O d -1 45 0.643814 2 O d -1 + 17 -0.546976 1 O d 1 47 -0.546976 2 O d 1 + 20 -0.526655 1 O d -1 50 -0.526655 2 O d -1 + 22 0.447439 1 O d 1 52 0.447439 2 O d 1 + 12 -0.202056 1 O py 42 0.202056 2 O py + + Vector 53 Occ=0.000000D+00 E= 6.388132D+00 Symmetry=eu + MO Center= -8.1D-17, -8.8D-17, -3.5D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.684784 1 O d 1 47 -0.684784 2 O d 1 + 15 -0.424170 1 O d -1 45 0.424170 2 O d -1 + 22 -0.325109 1 O d 1 52 0.325109 2 O d 1 + 20 0.201380 1 O d -1 50 -0.201380 2 O d -1 + 28 -0.193834 1 O f 1 58 -0.193834 2 O f 1 + + Vector 54 Occ=0.000000D+00 E= 6.388132D+00 Symmetry=eu + MO Center= 1.9D-18, -1.2D-19, -3.2D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.684784 1 O d -1 45 -0.684784 2 O d -1 + 17 0.424170 1 O d 1 47 -0.424170 2 O d 1 + 20 -0.325109 1 O d -1 50 0.325109 2 O d -1 + 22 -0.201380 1 O d 1 52 0.201380 2 O d 1 + 26 -0.193834 1 O f -1 56 -0.193834 2 O f -1 + + Vector 55 Occ=0.000000D+00 E= 6.683490D+00 Symmetry=a2u + MO Center= -1.6D-17, -8.6D-18, -1.8D-15, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.809898 1 O s 32 -0.809898 2 O s + 16 -0.729112 1 O d 0 46 0.729112 2 O d 0 + 3 -0.661037 1 O s 33 0.661037 2 O s + 1 0.651837 1 O s 31 -0.651837 2 O s + 4 -0.399516 1 O s 34 0.399516 2 O s + + Vector 56 Occ=0.000000D+00 E= 6.948419D+00 Symmetry=a1g + MO Center= -7.6D-19, 2.9D-18, -2.1D-15, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.902424 1 O s 32 1.902424 2 O s + 3 -1.636793 1 O s 33 -1.636793 2 O s + 1 1.530383 1 O s 31 1.530383 2 O s + 4 -0.701755 1 O s 34 -0.701755 2 O s + 16 -0.186070 1 O d 0 46 -0.186070 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.222693D+00 Symmetry=eg + MO Center= 1.5D-16, 1.4D-16, -1.5D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.016651 1 O f 1 58 -1.016651 2 O f 1 + 22 0.946408 1 O d 1 52 0.946408 2 O d 1 + 8 -0.694416 1 O px 38 0.694416 2 O px + 5 0.267910 1 O px 35 -0.267910 2 O px + 11 -0.199863 1 O px 41 0.199863 2 O px + + Vector 58 Occ=0.000000D+00 E= 7.222693D+00 Symmetry=eg + MO Center= -7.4D-18, 6.0D-17, -2.8D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.016651 1 O f -1 56 -1.016651 2 O f -1 + 20 0.946408 1 O d -1 50 0.946408 2 O d -1 + 9 0.694416 1 O py 39 -0.694416 2 O py + 6 -0.267910 1 O py 36 0.267910 2 O py + 12 0.199863 1 O py 42 -0.199863 2 O py + + Vector 59 Occ=0.000000D+00 E= 7.543720D+00 Symmetry=a1g + MO Center= 4.0D-18, -8.8D-18, -4.3D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.235968 1 O s 32 1.235968 2 O s + 21 -0.830539 1 O d 0 51 -0.830539 2 O d 0 + 16 0.799066 1 O d 0 46 0.799066 2 O d 0 + 1 0.775638 1 O s 31 0.775638 2 O s + 4 -0.534042 1 O s 34 -0.534042 2 O s + + Vector 60 Occ=0.000000D+00 E= 1.255057D+01 Symmetry=a2u + MO Center= 1.3D-18, -1.1D-18, -1.2D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.600298 1 O s 32 -3.600298 2 O s + 10 3.152377 1 O pz 40 3.152377 2 O pz + 1 2.372017 1 O s 31 -2.372017 2 O s + 3 -2.029291 1 O s 33 2.029291 2 O s + 21 1.645871 1 O d 0 51 -1.645871 2 O d 0 DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.925764D+01 Symmetry=a1g - MO Center= 2.0D-21, -1.0D-21, -9.6D-12, r^2= 3.7D-01 + MO Center= -5.7D-22, -2.2D-22, -1.4D-12, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.687460 1 O s 31 0.687460 2 O s + 3 0.035289 1 O s 33 0.035289 2 O s Vector 2 Occ=1.000000D+00 E=-1.925726D+01 Symmetry=a2u - MO Center= -2.7D-18, -1.1D-18, 9.6D-12, r^2= 3.7D-01 + MO Center= -3.4D-33, -3.8D-33, 1.4D-12, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.686703 2 O s 1 -0.686703 1 O s + 1 0.686703 1 O s 31 -0.686703 2 O s + 3 0.035465 1 O s 33 -0.035465 2 O s Vector 3 Occ=1.000000D+00 E=-1.269548D+00 Symmetry=a1g - MO Center= -2.6D-17, -2.4D-17, 7.0D-16, r^2= 4.4D-01 + MO Center= 4.1D-33, 2.0D-33, 1.1D-16, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.346324 2 O s 2 0.346324 1 O s + 2 0.346324 1 O s 32 0.346324 2 O s 4 0.150768 1 O s 34 0.150768 2 O s + 10 0.125025 1 O pz 40 -0.125025 2 O pz + 7 0.108105 1 O pz 37 -0.108105 2 O pz + 3 0.098039 1 O s 33 0.098039 2 O s Vector 4 Occ=1.000000D+00 E=-7.474925D-01 Symmetry=a2u - MO Center= 6.4D-33, 6.5D-33, -6.0D-16, r^2= 1.1D+00 + MO Center= -1.6D-16, 6.9D-17, -4.7D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.396221 1 O s 32 -0.396221 2 O s 4 0.327784 1 O s 34 -0.327784 2 O s + 3 0.118693 1 O s 33 -0.118693 2 O s + 10 -0.088826 1 O pz 40 -0.088826 2 O pz + 7 -0.085607 1 O pz 37 -0.085607 2 O pz Vector 5 Occ=1.000000D+00 E=-5.176101D-01 Symmetry=a1g - MO Center= -1.4D-14, -1.7D-14, -3.4D-15, r^2= 1.2D+00 + MO Center= -8.2D-31, 1.6D-30, 4.7D-15, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -0.302134 1 O pz 40 0.302134 2 O pz - 7 -0.262247 1 O pz 37 0.262247 2 O pz - 34 0.247524 2 O s 4 0.247524 1 O s - 13 -0.166919 1 O pz 43 0.166919 2 O pz + 10 0.302134 1 O pz 40 -0.302134 2 O pz + 7 0.262247 1 O pz 37 -0.262247 2 O pz + 4 -0.247524 1 O s 34 -0.247524 2 O s + 13 0.166919 1 O pz 43 -0.166919 2 O pz + 2 -0.126661 1 O s 32 -0.126661 2 O s Vector 6 Occ=1.000000D+00 E=-4.732586D-01 Symmetry=eu - MO Center= 1.2D-14, 1.5D-14, 2.8D-17, r^2= 8.5D-01 + MO Center= 1.8D-16, -8.7D-17, 2.0D-15, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.235323 2 O py 9 0.235323 1 O py - 36 0.196701 2 O py 6 0.196701 1 O py - 38 0.187892 2 O px 8 0.187892 1 O px - 12 0.163803 1 O py 42 0.163803 2 O py - 35 0.157054 2 O px 5 0.157054 1 O px + 8 0.300465 1 O px 38 0.300465 2 O px + 5 0.251151 1 O px 35 0.251151 2 O px + 11 0.209146 1 O px 41 0.209146 2 O px + 22 -0.033829 1 O d 1 52 0.033829 2 O d 1 Vector 7 Occ=1.000000D+00 E=-4.732586D-01 Symmetry=eu - MO Center= 7.5D-17, -6.5D-16, -6.0D-16, r^2= 8.5D-01 + MO Center= 4.9D-23, 7.3D-22, 2.3D-17, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.235323 1 O px 38 -0.235323 2 O px - 5 -0.196701 1 O px 35 -0.196701 2 O px - 9 0.187892 1 O py 39 0.187892 2 O py - 41 -0.163803 2 O px 11 -0.163803 1 O px - 6 0.157054 1 O py 36 0.157054 2 O py + 9 0.300465 1 O py 39 0.300465 2 O py + 6 0.251151 1 O py 36 0.251151 2 O py + 12 0.209146 1 O py 42 0.209146 2 O py + 20 0.033829 1 O d -1 50 -0.033829 2 O d -1 Vector 8 Occ=0.000000D+00 E=-1.113698D-01 Symmetry=eg - MO Center= -1.2D-15, 3.5D-16, -1.5D-16, r^2= 1.1D+00 + MO Center= 4.4D-17, -2.1D-18, -1.1D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.295330 1 O py 42 -0.295330 2 O py - 41 -0.279668 2 O px 11 0.279668 1 O px - 39 -0.248936 2 O py 9 0.248936 1 O py - 8 0.235735 1 O px 38 -0.235735 2 O px - 6 0.211704 1 O py 36 -0.211704 2 O py + 11 0.390793 1 O px 41 -0.390793 2 O px + 8 0.329403 1 O px 38 -0.329403 2 O px + 5 0.280135 1 O px 35 -0.280135 2 O px + 12 0.112760 1 O py 42 -0.112760 2 O py + 9 0.095047 1 O py 39 -0.095047 2 O py Vector 9 Occ=0.000000D+00 E=-1.113698D-01 Symmetry=eg - MO Center= -5.1D-16, 5.1D-16, 1.9D-16, r^2= 1.1D+00 + MO Center= 2.5D-16, -5.9D-17, -8.3D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.295330 2 O px 11 -0.295330 1 O px - 42 -0.279668 2 O py 12 0.279668 1 O py - 8 -0.248936 1 O px 38 0.248936 2 O px - 9 0.235735 1 O py 39 -0.235735 2 O py - 35 0.211704 2 O px 5 -0.211704 1 O px + 12 0.390793 1 O py 42 -0.390793 2 O py + 9 0.329403 1 O py 39 -0.329403 2 O py + 6 0.280135 1 O py 36 -0.280135 2 O py + 11 -0.112760 1 O px 41 0.112760 2 O px + 8 -0.095047 1 O px 38 0.095047 2 O px Vector 10 Occ=0.000000D+00 E= 2.368580D-01 Symmetry=a2u - MO Center= -1.1D-18, -5.1D-20, 3.6D-15, r^2= 2.1D+00 + MO Center= 1.2D-17, 2.7D-17, 4.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.897876 1 O s 34 -1.897876 2 O s - 43 1.490561 2 O pz 13 1.490561 1 O pz - 40 0.345291 2 O pz 10 0.345291 1 O pz + 13 1.490561 1 O pz 43 1.490561 2 O pz + 10 0.345291 1 O pz 40 0.345291 2 O pz 2 0.250648 1 O s 32 -0.250648 2 O s - 37 0.218227 2 O pz 7 0.218227 1 O pz + 7 0.218227 1 O pz 37 0.218227 2 O pz Vector 11 Occ=0.000000D+00 E= 5.222117D-01 Symmetry=a2u - MO Center= 7.5D-17, -4.0D-17, -1.2D-16, r^2= 2.5D+00 + MO Center= 4.2D-16, -1.9D-16, 1.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.999971 2 O s 4 -1.999971 1 O s - 13 -1.730528 1 O pz 43 -1.730528 2 O pz - 40 0.331882 2 O pz 10 0.331882 1 O pz - 37 0.323086 2 O pz 7 0.323086 1 O pz - 21 -0.291499 1 O d 0 51 0.291499 2 O d 0 + 4 1.999971 1 O s 34 -1.999971 2 O s + 13 1.730528 1 O pz 43 1.730528 2 O pz + 10 -0.331882 1 O pz 40 -0.331882 2 O pz + 7 -0.323086 1 O pz 37 -0.323086 2 O pz + 21 0.291500 1 O d 0 51 -0.291500 2 O d 0 Vector 12 Occ=0.000000D+00 E= 5.294509D-01 Symmetry=eu - MO Center= -1.1D-16, 1.8D-16, -1.6D-15, r^2= 2.1D+00 + MO Center= 1.2D-21, 4.8D-22, 4.9D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.647649 1 O py 42 -0.647649 2 O py - 9 0.481380 1 O py 39 0.481380 2 O py - 11 0.258504 1 O px 41 0.258504 2 O px - 8 -0.192139 1 O px 38 -0.192139 2 O px - 36 0.173055 2 O py 6 0.173055 1 O py + 11 0.646610 1 O px 41 0.646610 2 O px + 8 -0.480608 1 O px 38 -0.480608 2 O px + 12 0.261090 1 O py 42 0.261090 2 O py + 9 -0.194061 1 O py 39 -0.194061 2 O py + 5 -0.172778 1 O px 35 -0.172778 2 O px Vector 13 Occ=0.000000D+00 E= 5.294509D-01 Symmetry=eu - MO Center= -3.0D-16, 3.0D-17, 4.1D-16, r^2= 2.1D+00 + MO Center= -1.1D-22, 2.7D-22, 8.7D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -0.647649 2 O px 11 -0.647649 1 O px - 38 0.481380 2 O px 8 0.481380 1 O px - 42 -0.258504 2 O py 12 -0.258504 1 O py - 39 0.192139 2 O py 9 0.192139 1 O py - 5 0.173055 1 O px 35 0.173055 2 O px + 12 0.646610 1 O py 42 0.646610 2 O py + 9 -0.480608 1 O py 39 -0.480608 2 O py + 11 -0.261090 1 O px 41 -0.261090 2 O px + 8 0.194061 1 O px 38 0.194061 2 O px + 6 -0.172778 1 O py 36 -0.172778 2 O py Vector 14 Occ=0.000000D+00 E= 5.551533D-01 Symmetry=a1g - MO Center= 3.7D-16, -1.6D-16, 6.7D-17, r^2= 2.9D+00 + MO Center= 1.5D-17, -1.0D-18, -5.9D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.018334 1 O pz 43 1.018334 2 O pz - 40 -0.461558 2 O pz 10 0.461558 1 O pz - 34 0.341649 2 O s 4 0.341649 1 O s + 13 1.018334 1 O pz 43 -1.018334 2 O pz + 10 -0.461558 1 O pz 40 0.461558 2 O pz + 4 -0.341649 1 O s 34 -0.341649 2 O s + 7 -0.130365 1 O pz 37 0.130365 2 O pz + 2 0.041751 1 O s 32 0.041751 2 O s Vector 15 Occ=0.000000D+00 E= 6.548725D-01 Symmetry=eg - MO Center= 4.0D-16, 8.6D-16, -2.2D-16, r^2= 2.6D+00 + MO Center= -1.3D-16, 4.8D-16, -4.5D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.916693 1 O py 42 0.916693 2 O py - 11 -0.904210 1 O px 41 0.904210 2 O px - 39 -0.366868 2 O py 9 0.366868 1 O py - 8 0.361872 1 O px 38 -0.361872 2 O px + 12 1.267110 1 O py 42 -1.267110 2 O py + 9 -0.507107 1 O py 39 0.507107 2 O py + 11 -0.228810 1 O px 41 0.228810 2 O px + 6 -0.194119 1 O py 36 0.194119 2 O py + 8 0.091572 1 O px 38 -0.091572 2 O px Vector 16 Occ=0.000000D+00 E= 6.548725D-01 Symmetry=eg - MO Center= -3.4D-17, -6.6D-17, 2.1D-15, r^2= 2.6D+00 + MO Center= -1.2D-16, -2.2D-17, -2.1D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -0.916693 2 O px 11 0.916693 1 O px - 42 0.904210 2 O py 12 -0.904210 1 O py - 38 0.366868 2 O px 8 -0.366868 1 O px - 39 -0.361872 2 O py 9 0.361872 1 O py + 11 1.267110 1 O px 41 -1.267110 2 O px + 8 -0.507107 1 O px 38 0.507107 2 O px + 12 0.228810 1 O py 42 -0.228810 2 O py + 5 -0.194119 1 O px 35 0.194119 2 O px + 9 -0.091572 1 O py 39 0.091572 2 O py Vector 17 Occ=0.000000D+00 E= 6.783096D-01 Symmetry=a1g - MO Center= 1.0D-15, 2.4D-15, -3.9D-15, r^2= 1.5D+00 + MO Center= -1.5D-16, 9.9D-18, 6.9D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.937613 1 O s 34 0.937613 2 O s - 2 -0.920020 1 O s 32 -0.920020 2 O s - 1 -0.320727 1 O s 31 -0.320727 2 O s - 3 -0.177393 1 O s 33 -0.177393 2 O s + 4 -0.937613 1 O s 34 -0.937613 2 O s + 2 0.920020 1 O s 32 0.920020 2 O s + 1 0.320727 1 O s 31 0.320727 2 O s + 3 0.177393 1 O s 33 0.177393 2 O s + 21 0.137455 1 O d 0 51 0.137455 2 O d 0 Vector 18 Occ=0.000000D+00 E= 1.231254D+00 Symmetry=a2u - MO Center= -3.0D-17, 1.4D-17, 1.6D-15, r^2= 2.2D+00 + MO Center= 3.2D-18, -7.2D-16, 1.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -5.682708 2 O s 4 5.682708 1 O s - 43 2.504677 2 O pz 13 2.504677 1 O pz - 32 1.080491 2 O s 2 -1.080491 1 O s - 40 0.574818 2 O pz 10 0.574818 1 O pz + 4 5.682708 1 O s 34 -5.682708 2 O s + 13 2.504677 1 O pz 43 2.504677 2 O pz + 2 -1.080491 1 O s 32 1.080491 2 O s + 10 0.574818 1 O pz 40 0.574818 2 O pz 21 0.408591 1 O d 0 51 -0.408591 2 O d 0 Vector 19 Occ=0.000000D+00 E= 1.238545D+00 Symmetry=b2g - MO Center= -4.2D-17, -2.1D-17, -3.5D-18, r^2= 1.0D+00 + MO Center= 2.9D-16, 8.8D-17, 6.2D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.646890 1 O d -2 49 -0.646890 2 O d -2 + 19 0.646890 1 O d -2 49 0.646890 2 O d -2 + + Vector 20 Occ=0.000000D+00 E= 1.238545D+00 Symmetry=b1g + MO Center= 1.9D-17, -1.0D-16, 6.8D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.646890 1 O d 2 53 0.646890 2 O d 2 + + Vector 21 Occ=0.000000D+00 E= 1.326068D+00 Symmetry=eu + MO Center= -1.2D-16, -2.3D-16, 6.6D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.570977 1 O d 1 52 -0.570977 2 O d 1 + 20 -0.163607 1 O d -1 50 0.163607 2 O d -1 + 8 0.148031 1 O px 38 0.148031 2 O px + 5 0.096271 1 O px 35 0.096271 2 O px + 9 0.042417 1 O py 39 0.042417 2 O py + + Vector 22 Occ=0.000000D+00 E= 1.326068D+00 Symmetry=eu + MO Center= -4.9D-16, 7.8D-16, 8.7D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.570977 1 O d -1 50 -0.570977 2 O d -1 + 22 0.163607 1 O d 1 52 -0.163607 2 O d 1 + 9 -0.148031 1 O py 39 -0.148031 2 O py + 6 -0.096271 1 O py 36 -0.096271 2 O py + 8 0.042417 1 O px 38 0.042417 2 O px + + Vector 23 Occ=0.000000D+00 E= 1.667498D+00 Symmetry=b1u + MO Center= -3.9D-16, 1.0D-16, -6.2D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.788875 1 O d -2 49 -0.788875 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 1.667498D+00 Symmetry=b2u + MO Center= 2.4D-17, 2.6D-16, -6.8D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.788875 1 O d 2 53 -0.788875 2 O d 2 + + Vector 25 Occ=0.000000D+00 E= 2.132864D+00 Symmetry=a1g + MO Center= 1.7D-16, -7.8D-16, 1.3D-12, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.857582 1 O d 0 51 0.857582 2 O d 0 + 2 -0.673069 1 O s 32 -0.673069 2 O s + 13 0.665989 1 O pz 43 -0.665989 2 O pz + 10 -0.506890 1 O pz 40 0.506890 2 O pz + 4 0.331535 1 O s 34 0.331535 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.148020D+00 Symmetry=a2u + MO Center= -7.3D-16, -4.4D-16, -1.3D-12, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.354283 1 O s 34 -4.354283 2 O s + 13 2.166116 1 O pz 43 2.166116 2 O pz + 21 1.521325 1 O d 0 51 -1.521325 2 O d 0 + 10 1.027344 1 O pz 40 1.027344 2 O pz + 7 0.257617 1 O pz 37 0.257617 2 O pz + + Vector 27 Occ=0.000000D+00 E= 2.202739D+00 Symmetry=eg + MO Center= 2.2D-16, -2.1D-16, -3.5D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.933864 1 O d 1 52 0.933864 2 O d 1 + 20 0.711985 1 O d -1 50 0.711985 2 O d -1 + 11 -0.523678 1 O px 41 0.523678 2 O px + 12 0.399256 1 O py 42 -0.399256 2 O py + 5 -0.094161 1 O px 35 0.094161 2 O px + + Vector 28 Occ=0.000000D+00 E= 2.202739D+00 Symmetry=eg + MO Center= -5.7D-17, 1.1D-15, -7.6D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.933864 1 O d -1 50 0.933864 2 O d -1 + 22 -0.711985 1 O d 1 52 -0.711985 2 O d 1 + 12 0.523678 1 O py 42 -0.523678 2 O py + 11 0.399256 1 O px 41 -0.399256 2 O px + 6 0.094161 1 O py 36 -0.094161 2 O py + + Vector 29 Occ=0.000000D+00 E= 3.461287D+00 Symmetry=eu + MO Center= 8.7D-17, -2.6D-17, -9.1D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.883664 1 O py 39 0.883664 2 O py + 6 -0.773767 1 O py 36 -0.773767 2 O py + 8 -0.427687 1 O px 38 -0.427687 2 O px + 5 0.374498 1 O px 35 0.374498 2 O px + 12 -0.324203 1 O py 42 -0.324203 2 O py + + Vector 30 Occ=0.000000D+00 E= 3.461287D+00 Symmetry=eu + MO Center= -1.6D-17, 6.5D-17, -9.2D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.883664 1 O px 38 0.883664 2 O px + 5 -0.773767 1 O px 35 -0.773767 2 O px + 9 0.427687 1 O py 39 0.427687 2 O py + 6 -0.374498 1 O py 36 -0.374498 2 O py + 11 -0.324203 1 O px 41 -0.324203 2 O px + + Vector 31 Occ=0.000000D+00 E= 3.596670D+00 Symmetry=a1g + MO Center= -4.5D-17, 1.0D-16, -7.1D-16, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.889439 1 O pz 40 0.889439 2 O pz + 7 0.828977 1 O pz 37 -0.828977 2 O pz + 13 0.457232 1 O pz 43 -0.457232 2 O pz + 27 0.201247 1 O f 0 57 -0.201247 2 O f 0 + 4 -0.081673 1 O s 34 -0.081673 2 O s + + Vector 32 Occ=0.000000D+00 E= 3.754435D+00 Symmetry=eg + MO Center= 5.6D-19, -5.6D-19, 6.9D-17, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.048343 1 O py 39 -1.048343 2 O py + 6 -0.808184 1 O py 36 0.808184 2 O py + 12 -0.468524 1 O py 42 0.468524 2 O py + 8 -0.330660 1 O px 38 0.330660 2 O px + 5 0.254911 1 O px 35 -0.254911 2 O px + + Vector 33 Occ=0.000000D+00 E= 3.754435D+00 Symmetry=eg + MO Center= -3.6D-16, 1.0D-16, 4.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.048343 1 O px 38 -1.048343 2 O px + 5 -0.808184 1 O px 35 0.808184 2 O px + 11 -0.468524 1 O px 41 0.468524 2 O px + 9 0.330660 1 O py 39 -0.330660 2 O py + 6 -0.254911 1 O py 36 0.254911 2 O py + + Vector 34 Occ=0.000000D+00 E= 4.582290D+00 Symmetry=b1g + MO Center= -5.1D-17, -9.4D-18, -1.7D-16, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.658066 1 O f 2 59 -0.658066 2 O f 2 + 23 -0.097228 1 O d 2 53 -0.097228 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 4.582290D+00 Symmetry=b2g + MO Center= -2.0D-17, 1.1D-17, 1.1D-16, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.658066 1 O f -2 55 -0.658066 2 O f -2 + 19 -0.097228 1 O d -2 49 -0.097228 2 O d -2 + + Vector 36 Occ=0.000000D+00 E= 4.664639D+00 Symmetry=eu + MO Center= -1.1D-17, 5.0D-18, 3.3D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.543954 1 O f -1 56 0.543954 2 O f -1 + 28 0.246488 1 O f 1 58 0.246488 2 O f 1 + 15 0.223416 1 O d -1 45 -0.223416 2 O d -1 + 9 -0.168971 1 O py 39 -0.168971 2 O py + 20 -0.166295 1 O d -1 50 0.166295 2 O d -1 + + Vector 37 Occ=0.000000D+00 E= 4.664639D+00 Symmetry=eu + MO Center= 1.4D-17, 4.2D-18, 2.4D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.543954 1 O f 1 58 0.543954 2 O f 1 + 26 -0.246488 1 O f -1 56 -0.246488 2 O f -1 + 17 0.223416 1 O d 1 47 -0.223416 2 O d 1 + 8 0.168971 1 O px 38 0.168971 2 O px + 22 -0.166295 1 O d 1 52 0.166295 2 O d 1 + + Vector 38 Occ=0.000000D+00 E= 4.743399D+00 Symmetry=a2u + MO Center= -1.1D-17, -3.4D-17, -8.3D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.622264 1 O s 34 -3.622264 2 O s + 10 2.237725 1 O pz 40 2.237725 2 O pz + 13 1.285213 1 O pz 43 1.285213 2 O pz + 21 1.057078 1 O d 0 51 -1.057078 2 O d 0 + 7 -0.846475 1 O pz 37 -0.846475 2 O pz + + Vector 39 Occ=0.000000D+00 E= 4.917786D+00 Symmetry=a1g + MO Center= 1.5D-17, 5.5D-17, 1.7D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.483438 1 O f 0 57 -0.483438 2 O f 0 + 16 0.438697 1 O d 0 46 0.438697 2 O d 0 + 7 -0.241304 1 O pz 37 0.241304 2 O pz + 2 -0.238443 1 O s 21 -0.238441 1 O d 0 + 32 -0.238443 2 O s 51 -0.238441 2 O d 0 + + Vector 40 Occ=0.000000D+00 E= 4.938605D+00 Symmetry=eu + MO Center= 8.0D-17, 9.2D-17, 1.8D-14, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.697597 1 O f 3 60 0.697597 2 O f 3 + + Vector 41 Occ=0.000000D+00 E= 4.938605D+00 Symmetry=eu + MO Center= 2.8D-17, -4.3D-17, 7.7D-15, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.697597 1 O f -3 54 0.697597 2 O f -3 + + Vector 42 Occ=0.000000D+00 E= 5.205845D+00 Symmetry=eg + MO Center= -3.2D-17, -9.9D-17, -7.6D-15, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.716972 1 O f -3 54 -0.716972 2 O f -3 + + Vector 43 Occ=0.000000D+00 E= 5.205845D+00 Symmetry=eg + MO Center= -3.0D-17, 1.4D-16, -1.7D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.716972 1 O f 3 60 -0.716972 2 O f 3 + + Vector 44 Occ=0.000000D+00 E= 5.738833D+00 Symmetry=a2u + MO Center= -1.3D-17, 3.9D-18, 5.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.828884 1 O s 34 -3.828884 2 O s + 10 1.903782 1 O pz 40 1.903782 2 O pz + 13 1.562736 1 O pz 43 1.562736 2 O pz + 21 1.381221 1 O d 0 51 -1.381221 2 O d 0 + 27 0.800595 1 O f 0 57 0.800595 2 O f 0 + + Vector 45 Occ=0.000000D+00 E= 5.757732D+00 Symmetry=b2u + MO Center= 6.6D-16, -7.1D-16, 2.3D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.722210 1 O f 2 59 0.722210 2 O f 2 + 18 0.288976 1 O d 2 48 -0.288976 2 O d 2 + 23 -0.036995 1 O d 2 53 0.036995 2 O d 2 + + Vector 46 Occ=0.000000D+00 E= 5.757732D+00 Symmetry=b1u + MO Center= -1.6D-17, -1.5D-16, 1.8D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.722210 1 O f -2 55 0.722210 2 O f -2 + 14 0.288976 1 O d -2 44 -0.288976 2 O d -2 + 19 -0.036995 1 O d -2 49 0.036995 2 O d -2 + + Vector 47 Occ=0.000000D+00 E= 6.097031D+00 Symmetry=b1g + MO Center= -5.4D-17, 1.1D-17, 2.5D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.817642 1 O d 2 48 0.817642 2 O d 2 + 23 -0.373183 1 O d 2 53 -0.373183 2 O d 2 + + Vector 48 Occ=0.000000D+00 E= 6.097031D+00 Symmetry=b2g + MO Center= 1.4D-17, 5.0D-17, 1.4D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.817642 1 O d -2 44 0.817642 2 O d -2 + 19 -0.373183 1 O d -2 49 -0.373183 2 O d -2 + + Vector 49 Occ=0.000000D+00 E= 6.314867D+00 Symmetry=b2u + MO Center= 7.6D-17, 5.0D-17, -2.8D-14, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.782895 1 O d 2 48 -0.782895 2 O d 2 + 23 -0.514087 1 O d 2 53 0.514087 2 O d 2 + 29 -0.315893 1 O f 2 59 -0.315893 2 O f 2 + + Vector 50 Occ=0.000000D+00 E= 6.314867D+00 Symmetry=b1u + MO Center= 1.3D-16, 5.8D-17, -1.5D-14, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.782895 1 O d -2 44 -0.782895 2 O d -2 + 19 -0.514087 1 O d -2 49 0.514087 2 O d -2 + 25 -0.315893 1 O f -2 55 -0.315893 2 O f -2 + + Vector 51 Occ=0.000000D+00 E= 6.339358D+00 Symmetry=eg + MO Center= 1.5D-16, 5.5D-17, 5.6D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.805771 1 O d 1 47 0.805771 2 O d 1 + 22 -0.654924 1 O d 1 52 -0.654924 2 O d 1 + 15 0.253957 1 O d -1 45 0.253957 2 O d -1 + 11 0.250612 1 O px 41 -0.250612 2 O px + 20 -0.206414 1 O d -1 50 -0.206414 2 O d -1 + + Vector 52 Occ=0.000000D+00 E= 6.339358D+00 Symmetry=eg + MO Center= 1.5D-17, 1.4D-16, 7.5D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.805771 1 O d -1 45 0.805771 2 O d -1 + 20 -0.654924 1 O d -1 50 -0.654924 2 O d -1 + 17 -0.253957 1 O d 1 47 -0.253957 2 O d 1 + 12 -0.250612 1 O py 42 0.250612 2 O py + 22 0.206414 1 O d 1 52 0.206414 2 O d 1 + + Vector 53 Occ=0.000000D+00 E= 6.445621D+00 Symmetry=eu + MO Center= -2.9D-18, 5.4D-18, -7.4D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.747236 1 O d -1 45 -0.747236 2 O d -1 + 20 -0.352677 1 O d -1 50 0.352677 2 O d -1 + 17 0.302729 1 O d 1 47 -0.302729 2 O d 1 + 26 -0.209930 1 O f -1 56 -0.209930 2 O f -1 + 22 -0.142881 1 O d 1 52 0.142881 2 O d 1 + + Vector 54 Occ=0.000000D+00 E= 6.445621D+00 Symmetry=eu + MO Center= 4.1D-17, 1.3D-18, -5.4D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.747236 1 O d 1 47 -0.747236 2 O d 1 + 22 -0.352677 1 O d 1 52 0.352677 2 O d 1 + 15 -0.302729 1 O d -1 45 0.302729 2 O d -1 + 28 -0.209930 1 O f 1 58 -0.209930 2 O f 1 + 20 0.142881 1 O d -1 50 -0.142881 2 O d -1 + + Vector 55 Occ=0.000000D+00 E= 6.715358D+00 Symmetry=a2u + MO Center= -3.0D-17, 1.2D-17, -7.4D-15, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.814628 1 O s 32 -0.814628 2 O s + 16 -0.732040 1 O d 0 46 0.732040 2 O d 0 + 3 -0.656424 1 O s 33 0.656424 2 O s + 1 0.650997 1 O s 31 -0.650997 2 O s + 4 -0.372685 1 O s 34 0.372685 2 O s + + Vector 56 Occ=0.000000D+00 E= 6.991136D+00 Symmetry=a1g + MO Center= 1.6D-18, 6.6D-19, 1.0D-14, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.859198 1 O s 32 1.859198 2 O s + 3 -1.623311 1 O s 33 -1.623311 2 O s + 1 1.503413 1 O s 31 1.503413 2 O s + 4 -0.681773 1 O s 34 -0.681773 2 O s + 16 -0.208369 1 O d 0 46 -0.208369 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.259045D+00 Symmetry=eg + MO Center= 1.1D-17, -1.8D-17, -1.7D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.790972 1 O f 1 58 -0.790972 2 O f 1 + 22 0.735056 1 O d 1 52 0.735056 2 O d 1 + 26 0.655714 1 O f -1 56 -0.655714 2 O f -1 + 20 0.609360 1 O d -1 50 0.609360 2 O d -1 + 8 -0.538729 1 O px 38 0.538729 2 O px + + Vector 58 Occ=0.000000D+00 E= 7.259045D+00 Symmetry=eg + MO Center= 5.7D-17, 5.0D-17, -2.1D-15, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.790972 1 O f -1 56 -0.790972 2 O f -1 + 20 0.735056 1 O d -1 50 0.735056 2 O d -1 + 28 -0.655714 1 O f 1 58 0.655714 2 O f 1 + 22 -0.609360 1 O d 1 52 -0.609360 2 O d 1 + 9 0.538729 1 O py 39 -0.538729 2 O py + + Vector 59 Occ=0.000000D+00 E= 7.585754D+00 Symmetry=a1g + MO Center= 4.1D-18, 2.7D-19, -5.3D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.286601 1 O s 32 1.286601 2 O s + 21 -0.828146 1 O d 0 51 -0.828146 2 O d 0 + 1 0.819899 1 O s 31 0.819899 2 O s + 16 0.794752 1 O d 0 46 0.794752 2 O d 0 + 4 -0.550698 1 O s 34 -0.550698 2 O s + + Vector 60 Occ=0.000000D+00 E= 1.259458D+01 Symmetry=a2u + MO Center= 2.6D-18, -1.6D-19, 4.0D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.598713 1 O s 32 -3.598713 2 O s + 10 3.142539 1 O pz 40 3.142539 2 O pz + 1 2.371947 1 O s 31 -2.371947 2 O s + 3 -2.031002 1 O s 33 2.031002 2 O s + 21 1.639577 1 O d 0 51 -1.639577 2 O d 0 alpha - beta orbital overlaps @@ -2302,33 +4789,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 7 6 5 9 8 10 - overlap 1.000 1.000 0.999 0.999 0.998 0.998 0.999 0.978 0.978 0.997 + beta 1 2 3 4 7 6 5 8 9 10 + overlap 1.000 1.000 0.999 0.999 0.994 0.994 0.999 0.814 0.814 0.997 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 13 11 14 15 16 17 19 20 18 - overlap 0.978 0.978 0.998 0.996 0.802 0.802 0.996 1.000 1.000 1.000 + beta 13 12 11 14 15 16 17 19 20 18 + overlap 0.993 0.993 0.998 0.996 0.744 0.744 0.996 1.000 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 25 26 28 27 29 30 - overlap 0.826 0.826 1.000 1.000 1.000 1.000 0.763 0.763 0.822 0.822 + beta 22 21 23 24 25 26 28 27 30 29 + overlap 0.974 0.974 1.000 1.000 1.000 1.000 0.937 0.937 0.907 0.907 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 40 41 - overlap 1.000 0.988 0.988 1.000 1.000 0.904 0.904 1.000 0.978 0.978 + overlap 1.000 0.964 0.964 1.000 1.000 0.997 0.997 1.000 0.945 0.945 alpha 41 42 43 44 45 46 47 48 49 50 - beta 39 43 42 44 45 46 47 48 49 50 - overlap 1.000 0.967 0.967 1.000 0.999 0.999 1.000 1.000 0.999 0.999 + beta 39 42 43 44 45 46 47 48 49 50 + overlap 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 0.999 0.999 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 54 53 55 56 57 58 59 60 - overlap 0.971 0.971 0.779 0.779 1.000 0.999 0.967 0.967 0.999 1.000 + beta 51 52 54 53 55 56 58 57 59 60 + overlap 0.921 0.921 0.986 0.986 1.000 0.999 0.743 0.743 0.999 1.000 -------------------------- @@ -2343,8 +4830,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 40.296192619243 0.000000000000 0.000000000000 - 0.000000000000 40.296192619243 0.000000000000 + 40.296190728376 0.000000000000 0.000000000000 + 0.000000000000 40.296190728376 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -2352,78 +4839,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -9.000000 -7.000000 16.000000 + 0 0 0 0 -0.000000 -9.000000 -7.000000 16.000000 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 + 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 -7.345925 -4.257671 -3.088254 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 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 -7.345925 -4.257671 -3.088254 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -7.792563 -15.851790 -12.095280 20.154508 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -7.792563 -15.851790 -12.095280 20.154507 - - Parallel integral file used 8 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - O2, ccCA test - - - - charge = 0.00 - wavefunction = open shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.122344 0.000000 0.000000 0.029082 - 2 O 0.000000 0.000000 1.122344 0.000000 0.000000 -0.029082 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.35 | - ---------------------------------------- - | WALL | 0.00 | 0.35 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -150.38046043 -4.5D-02 0.02908 0.02908 0.07064 0.12234 8.4 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.18784 -0.02908 - - - NWChem DFT Module - ----------------- - - - O2, ccCA test - - - Caching 1-el integrals General Information ------------------- @@ -2439,9 +4867,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 60 number of shells: 20 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -2469,7 +4897,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 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 + 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. @@ -2481,11 +4909,157 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + 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 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + O2, ccCA test + + + + charge = 0.00 + wavefunction = open shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 -1.122344 0.000000 0.000000 0.029082 + 2 O 0.000000 0.000000 1.122344 0.000000 0.000000 -0.029082 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.04 | + ---------------------------------------- + | WALL | 0.00 | 0.04 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -150.38046041 -4.5D-02 0.02908 0.02908 0.07064 0.12234 4.1 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.18784 -0.02908 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + O2, ccCA test + + + + + Summary of "ao basis" -> "cc-pvtz" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O cc-pvtz 10 30 4s3p2d1f + + + Symmetry analysis of basis + -------------------------- + + a1g 10 + a1u 0 + a2g 0 + a2u 10 + b1g 3 + b1u 3 + b2g 3 + b2u 3 + eg 14 + eu 14 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 16 + Alpha electrons : 9 + Beta electrons : 7 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 20 + 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: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 6.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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 30 iters 30 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 Loading old vectors from job with title : @@ -2524,386 +5098,1155 @@ O2, ccCA test 11 a2u 12 eu 13 eu 14 a1g 15 eg 16 eg 17 a1g 18 a2u 19 b2g - Time after variat. SCF: 2.8 - Time prior to 1st pass: 2.8 + Time after variat. SCF: 4.3 + Time prior to 1st pass: 4.3 - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 139164 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.512D+04 #integrals = 2.576D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./o2_ccca.gridpts.0 + Grid_pts file = /scratch/o2_ccca.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 742156 + Max. records in memory = 2 Max. recs in file = 33775025 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.85 12846632 - Stack Space remaining (MW): 131.07 131071413 + Heap Space remaining (MW): 0.00 96 + Stack Space remaining (MW): 131.07 131071388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -150.3807662705 -1.79D+02 1.25D-04 2.25D-04 3.1 + d= 0,ls=0.0,diis 1 -150.3807662510 -1.79D+02 1.25D-04 2.25D-04 4.4 1.17D-04 2.10D-04 - d= 0,ls=0.0,diis 2 -150.3808594155 -9.31D-05 5.02D-05 1.62D-05 3.1 + d= 0,ls=0.0,diis 2 -150.3808593964 -9.31D-05 5.02D-05 1.62D-05 4.5 2.55D-05 7.47D-06 - d= 0,ls=0.0,diis 3 -150.3808618450 -2.43D-06 1.51D-05 5.13D-06 3.2 + d= 0,ls=0.0,diis 3 -150.3808618259 -2.43D-06 1.51D-05 5.13D-06 4.6 1.22D-05 4.76D-06 - d= 0,ls=0.0,diis 4 -150.3808634016 -1.56D-06 1.59D-06 1.92D-08 3.2 + d= 0,ls=0.0,diis 4 -150.3808633825 -1.56D-06 1.59D-06 1.92D-08 4.8 2.80D-07 1.64D-09 - d= 0,ls=0.0,diis 5 -150.3808634065 -4.89D-09 1.44D-07 1.34D-10 3.2 + d= 0,ls=0.0,diis 5 -150.3808633874 -4.89D-09 1.44D-07 1.34D-10 4.9 1.82D-07 3.24D-10 - Total DFT energy = -150.380863406535 - One electron energy = -262.348578983385 - Coulomb energy = 100.753119476572 - Exchange-Corr. energy = -17.046506747019 - Nuclear repulsion energy = 28.261102847298 + Total DFT energy = -150.380863387423 + One electron energy = -262.348579402261 + Coulomb energy = 100.753119677458 + Exchange-Corr. energy = -17.046506731680 + Nuclear repulsion energy = 28.261103069060 Numeric. integr. density = 15.999999975314 - Total iterative time = 0.4s + Total iterative time = 0.6s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 3.0 3.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 2.0 2.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 2.0 0.0 + eu 2.0 2.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.928940D+01 Symmetry=a1g - MO Center= 3.9D-21, 2.2D-21, 1.1D-11, r^2= 3.7D-01 + MO Center= -7.2D-22, -4.4D-22, -3.1D-11, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.686246 2 O s 1 0.686246 1 O s + 1 0.686246 1 O s 31 0.686246 2 O s + 3 0.036865 1 O s 33 0.036865 2 O s Vector 2 Occ=1.000000D+00 E=-1.928919D+01 Symmetry=a2u - MO Center= 4.2D-31, 2.7D-31, -1.1D-11, r^2= 3.7D-01 + MO Center= -5.4D-18, 3.1D-18, 3.1D-11, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.685224 1 O s 31 -0.685224 2 O s + 3 0.037324 1 O s 33 -0.037324 2 O s Vector 3 Occ=1.000000D+00 E=-1.316680D+00 Symmetry=a1g - MO Center= -1.4D-17, 3.7D-19, 1.0D-15, r^2= 4.6D-01 + MO Center= -1.9D-17, -1.2D-16, 7.0D-16, r^2= 4.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.365515 2 O s 2 0.365515 1 O s + 2 0.365515 1 O s 32 0.365515 2 O s + 4 0.146539 1 O s 34 0.146539 2 O s + 10 0.113616 1 O pz 40 -0.113616 2 O pz + 3 0.106304 1 O s 33 0.106304 2 O s + 7 0.099589 1 O pz 37 -0.099589 2 O pz Vector 4 Occ=1.000000D+00 E=-8.396265D-01 Symmetry=a2u - MO Center= -4.0D-33, 2.5D-32, -9.3D-16, r^2= 1.0D+00 + MO Center= 5.9D-33, -3.3D-32, -9.3D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.414046 1 O s 32 0.414046 2 O s - 4 -0.326573 1 O s 34 0.326573 2 O s + 2 0.414046 1 O s 32 -0.414046 2 O s + 4 0.326573 1 O s 34 -0.326573 2 O s + 3 0.126025 1 O s 33 -0.126025 2 O s + 10 -0.080227 1 O pz 40 -0.080227 2 O pz + 7 -0.076816 1 O pz 37 -0.076816 2 O pz Vector 5 Occ=1.000000D+00 E=-5.713663D-01 Symmetry=eu - MO Center= 2.4D-18, 3.7D-18, -3.9D-17, r^2= 8.1D-01 + MO Center= -4.8D-17, 7.7D-17, -6.0D-17, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.271134 1 O py 39 0.271134 2 O py - 6 0.228158 1 O py 36 0.228158 2 O py - 8 0.171940 1 O px 38 0.171940 2 O px - 42 0.151625 2 O py 12 0.151625 1 O py + 9 0.271900 1 O py 39 0.271900 2 O py + 6 0.228802 1 O py 36 0.228802 2 O py + 8 -0.170726 1 O px 38 -0.170726 2 O px + 12 0.152053 1 O py 42 0.152053 2 O py + 5 -0.143665 1 O px 35 -0.143665 2 O px Vector 6 Occ=1.000000D+00 E=-5.713663D-01 Symmetry=eu - MO Center= 6.2D-18, -3.9D-18, 1.3D-17, r^2= 8.1D-01 + MO Center= -1.5D-13, -9.7D-14, -4.1D-16, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.271134 1 O px 38 -0.271134 2 O px - 35 -0.228158 2 O px 5 -0.228158 1 O px - 9 0.171940 1 O py 39 0.171940 2 O py - 11 -0.151625 1 O px 41 -0.151625 2 O px + 8 0.271900 1 O px 38 0.271900 2 O px + 5 0.228802 1 O px 35 0.228802 2 O px + 9 0.170726 1 O py 39 0.170726 2 O py + 11 0.152053 1 O px 41 0.152053 2 O px + 6 0.143665 1 O py 36 0.143665 2 O py Vector 7 Occ=1.000000D+00 E=-5.554509D-01 Symmetry=a1g - MO Center= -2.4D-17, 1.4D-17, -7.6D-15, r^2= 1.1D+00 + MO Center= 1.5D-13, 9.7D-14, 7.5D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -0.309672 1 O pz 40 0.309672 2 O pz - 7 -0.268324 1 O pz 37 0.268324 2 O pz - 34 0.226730 2 O s 4 0.226730 1 O s - 13 -0.159979 1 O pz 43 0.159979 2 O pz + 10 0.309672 1 O pz 40 -0.309672 2 O pz + 7 0.268324 1 O pz 37 -0.268324 2 O pz + 4 -0.226730 1 O s 34 -0.226730 2 O s + 13 0.159979 1 O pz 43 -0.159979 2 O pz + 2 -0.125536 1 O s 32 -0.125536 2 O s Vector 8 Occ=1.000000D+00 E=-3.103644D-01 Symmetry=eg - MO Center= -1.4D-16, 4.3D-16, 5.3D-17, r^2= 9.4D-01 + MO Center= 2.5D-16, -4.8D-17, -1.5D-15, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.361615 2 O py 9 -0.361615 1 O py - 12 -0.312631 1 O py 42 0.312631 2 O py - 6 -0.305939 1 O py 36 0.305939 2 O py + 9 0.287962 1 O py 39 -0.287962 2 O py + 12 0.248954 1 O py 42 -0.248954 2 O py + 6 0.243626 1 O py 36 -0.243626 2 O py + 8 0.229377 1 O px 38 -0.229377 2 O px + 11 0.198306 1 O px 41 -0.198306 2 O px Vector 9 Occ=1.000000D+00 E=-3.103644D-01 Symmetry=eg - MO Center= -5.5D-16, -2.6D-16, -3.6D-17, r^2= 9.4D-01 + MO Center= -4.2D-16, -2.9D-17, 1.4D-15, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.361615 1 O px 38 -0.361615 2 O px - 41 -0.312631 2 O px 11 0.312631 1 O px - 5 0.305939 1 O px 35 -0.305939 2 O px + 8 0.287962 1 O px 38 -0.287962 2 O px + 11 0.248954 1 O px 41 -0.248954 2 O px + 5 0.243626 1 O px 35 -0.243626 2 O px + 9 -0.229377 1 O py 39 0.229377 2 O py + 12 -0.198306 1 O py 42 0.198306 2 O py Vector 10 Occ=0.000000D+00 E= 1.884855D-01 Symmetry=a2u - MO Center= 2.3D-18, -1.5D-17, 7.8D-15, r^2= 1.8D+00 + MO Center= 9.5D-17, -1.1D-16, -3.0D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -1.557837 1 O s 34 1.557837 2 O s - 43 -1.276265 2 O pz 13 -1.276265 1 O pz - 40 -0.361038 2 O pz 10 -0.361038 1 O pz - 37 -0.249551 2 O pz 7 -0.249551 1 O pz - 2 -0.248875 1 O s 32 0.248875 2 O s + 4 1.557837 1 O s 34 -1.557837 2 O s + 13 1.276265 1 O pz 43 1.276265 2 O pz + 10 0.361038 1 O pz 40 0.361038 2 O pz + 2 0.248875 1 O s 7 0.249551 1 O pz + 32 -0.248875 2 O s 37 0.249551 2 O pz Vector 11 Occ=0.000000D+00 E= 4.956745D-01 Symmetry=eu - MO Center= 3.4D-16, 8.9D-16, -1.7D-15, r^2= 2.1D+00 + MO Center= -1.5D-16, 2.0D-16, 6.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.544618 2 O py 12 -0.544618 1 O py - 11 -0.445476 1 O px 41 -0.445476 2 O px - 39 0.383324 2 O py 9 0.383324 1 O py - 8 0.313544 1 O px 38 0.313544 2 O px + 12 0.545149 1 O py 42 0.545149 2 O py + 11 -0.444827 1 O px 41 -0.444827 2 O px + 9 -0.383698 1 O py 39 -0.383698 2 O py + 8 0.313087 1 O px 38 0.313087 2 O px + 6 -0.143907 1 O py 36 -0.143907 2 O py Vector 12 Occ=0.000000D+00 E= 4.956745D-01 Symmetry=eu - MO Center= 6.9D-19, -5.7D-19, 1.2D-17, r^2= 2.1D+00 + MO Center= 2.5D-18, 2.1D-18, -6.9D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.544618 1 O px 41 -0.544618 2 O px - 42 0.445476 2 O py 12 0.445476 1 O py - 38 0.383324 2 O px 8 0.383324 1 O px - 9 -0.313544 1 O py 39 -0.313544 2 O py + 11 0.545149 1 O px 41 0.545149 2 O px + 12 0.444827 1 O py 42 0.444827 2 O py + 8 -0.383698 1 O px 38 -0.383698 2 O px + 9 -0.313087 1 O py 39 -0.313087 2 O py + 5 -0.143907 1 O px 35 -0.143907 2 O px Vector 13 Occ=0.000000D+00 E= 4.964550D-01 Symmetry=a2u - MO Center= 2.4D-16, 6.2D-17, 1.1D-15, r^2= 2.7D+00 + MO Center= -1.1D-16, -9.0D-17, -1.8D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.051047 1 O s 34 2.051047 2 O s - 13 -1.814401 1 O pz 43 -1.814401 2 O pz - 10 0.312154 1 O pz 40 0.312154 2 O pz - 7 0.303050 1 O pz 37 0.303050 2 O pz - 51 0.285173 2 O d 0 21 -0.285173 1 O d 0 + 4 2.051047 1 O s 34 -2.051047 2 O s + 13 1.814401 1 O pz 43 1.814401 2 O pz + 10 -0.312154 1 O pz 40 -0.312154 2 O pz + 7 -0.303050 1 O pz 37 -0.303050 2 O pz + 21 0.285173 1 O d 0 51 -0.285173 2 O d 0 Vector 14 Occ=0.000000D+00 E= 5.475088D-01 Symmetry=a1g - MO Center= 3.0D-17, 3.7D-17, -1.7D-16, r^2= 3.0D+00 + MO Center= 9.2D-17, -1.0D-16, -1.6D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.998481 1 O pz 43 0.998481 2 O pz - 40 -0.458226 2 O pz 10 0.458226 1 O pz - 34 0.436243 2 O s 4 0.436243 1 O s + 13 0.998481 1 O pz 43 -0.998481 2 O pz + 10 -0.458226 1 O pz 40 0.458226 2 O pz + 4 -0.436243 1 O s 34 -0.436243 2 O s + 7 -0.132209 1 O pz 37 0.132209 2 O pz + 2 0.131420 1 O s 32 0.131420 2 O s Vector 15 Occ=0.000000D+00 E= 6.123086D-01 Symmetry=eg - MO Center= -3.5D-31, -4.4D-31, 1.9D-15, r^2= 2.7D+00 + MO Center= 7.1D-22, 7.0D-22, 1.2D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.958768 2 O py 12 -0.958768 1 O py - 41 0.871153 2 O px 11 -0.871153 1 O px - 39 -0.356156 2 O py 9 0.356156 1 O py - 38 -0.323609 2 O px 8 0.323609 1 O px + 11 0.924000 1 O px 41 -0.924000 2 O px + 12 0.907947 1 O py 42 -0.907947 2 O py + 8 -0.343240 1 O px 38 0.343240 2 O px + 9 -0.337277 1 O py 39 0.337277 2 O py + 5 -0.131345 1 O px 35 0.131345 2 O px Vector 16 Occ=0.000000D+00 E= 6.123086D-01 Symmetry=eg - MO Center= -7.0D-17, 1.2D-16, -2.3D-16, r^2= 2.7D+00 + MO Center= -1.1D-16, 3.8D-17, -1.0D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.958768 2 O px 11 -0.958768 1 O px - 12 0.871153 1 O py 42 -0.871153 2 O py - 38 -0.356156 2 O px 8 0.356156 1 O px - 9 -0.323609 1 O py 39 0.323609 2 O py + 12 -0.924000 1 O py 42 0.924000 2 O py + 11 0.907947 1 O px 41 -0.907947 2 O px + 9 0.343240 1 O py 39 -0.343240 2 O py + 8 -0.337277 1 O px 38 0.337277 2 O px + 6 0.131345 1 O py 36 -0.131345 2 O py Vector 17 Occ=0.000000D+00 E= 6.568182D-01 Symmetry=a1g - MO Center= 1.9D-16, 1.3D-16, 4.2D-15, r^2= 1.4D+00 + MO Center= 1.4D-16, -3.6D-17, -1.2D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.903276 2 O s 4 0.903276 1 O s - 32 -0.902331 2 O s 2 -0.902331 1 O s - 31 -0.314896 2 O s 1 -0.314896 1 O s - 33 -0.180990 2 O s 3 -0.180990 1 O s - 43 -0.164397 2 O pz 13 0.164397 1 O pz + 2 0.902331 1 O s 4 -0.903276 1 O s + 32 0.902331 2 O s 34 -0.903276 2 O s + 1 0.314896 1 O s 31 0.314896 2 O s + 3 0.180990 1 O s 33 0.180990 2 O s + 13 -0.164397 1 O pz 43 0.164397 2 O pz Vector 18 Occ=0.000000D+00 E= 1.199261D+00 Symmetry=a2u - MO Center= 1.5D-16, -1.7D-16, -5.9D-15, r^2= 2.2D+00 + MO Center= 1.4D-16, -2.5D-16, -1.2D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.485111 1 O s 34 5.485111 2 O s - 13 -2.445754 1 O pz 43 -2.445754 2 O pz - 2 1.085373 1 O s 32 -1.085373 2 O s - 40 -0.510614 2 O pz 10 -0.510614 1 O pz - 1 0.389008 1 O s 31 -0.389008 2 O s + 4 5.485111 1 O s 34 -5.485111 2 O s + 13 2.445754 1 O pz 43 2.445754 2 O pz + 2 -1.085373 1 O s 32 1.085373 2 O s + 10 0.510614 1 O pz 40 0.510614 2 O pz + 1 -0.389008 1 O s 31 0.389008 2 O s Vector 19 Occ=0.000000D+00 E= 1.199294D+00 Symmetry=b2g - MO Center= -8.1D-16, -6.6D-16, -2.6D-18, r^2= 1.0D+00 + MO Center= 2.9D-17, 2.9D-17, -9.2D-17, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.646373 1 O d -2 49 0.646373 2 O d -2 + Vector 20 Occ=0.000000D+00 E= 1.199294D+00 Symmetry=b1g + MO Center= 1.4D-16, -1.1D-16, -8.7D-18, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.646373 1 O d 2 53 0.646373 2 O d 2 + + Vector 21 Occ=0.000000D+00 E= 1.289464D+00 Symmetry=eu + MO Center= -5.5D-17, -3.5D-17, 8.0D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.450945 1 O d -1 50 -0.450945 2 O d -1 + 22 0.385273 1 O d 1 52 -0.385273 2 O d 1 + 9 -0.101713 1 O py 39 -0.101713 2 O py + 8 0.086900 1 O px 38 0.086900 2 O px + 6 -0.070563 1 O py 36 -0.070563 2 O py + + Vector 22 Occ=0.000000D+00 E= 1.289464D+00 Symmetry=eu + MO Center= -2.0D-16, -2.0D-16, 6.1D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.450945 1 O d 1 52 -0.450945 2 O d 1 + 20 -0.385273 1 O d -1 50 0.385273 2 O d -1 + 8 0.101713 1 O px 38 0.101713 2 O px + 9 0.086900 1 O py 39 0.086900 2 O py + 5 0.070563 1 O px 35 0.070563 2 O px + + Vector 23 Occ=0.000000D+00 E= 1.601444D+00 Symmetry=b1u + MO Center= 3.5D-17, 4.7D-17, 8.4D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.782372 1 O d -2 49 -0.782372 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 1.601444D+00 Symmetry=b2u + MO Center= 9.6D-17, 4.0D-16, -2.1D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.782372 1 O d 2 53 -0.782372 2 O d 2 + + Vector 25 Occ=0.000000D+00 E= 2.090923D+00 Symmetry=a1g + MO Center= -3.0D-17, -2.6D-17, 3.0D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.843627 1 O d 0 51 0.843627 2 O d 0 + 13 0.653409 1 O pz 43 -0.653409 2 O pz + 2 -0.647659 1 O s 32 -0.647659 2 O s + 10 -0.500653 1 O pz 40 0.500653 2 O pz + 4 0.321773 1 O s 34 0.321773 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.126816D+00 Symmetry=a2u + MO Center= -1.2D-15, -8.5D-16, -3.0D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.367158 1 O s 34 -4.367158 2 O s + 13 2.191762 1 O pz 43 2.191762 2 O pz + 21 1.515985 1 O d 0 51 -1.515985 2 O d 0 + 10 0.986874 1 O pz 40 0.986874 2 O pz + 7 0.253132 1 O pz 37 0.253132 2 O pz + + Vector 27 Occ=0.000000D+00 E= 2.159609D+00 Symmetry=eg + MO Center= -8.1D-17, 5.5D-17, -7.4D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.879230 1 O d -1 50 0.879230 2 O d -1 + 22 0.750202 1 O d 1 52 0.750202 2 O d 1 + 12 0.500548 1 O py 42 -0.500548 2 O py + 11 -0.427092 1 O px 41 0.427092 2 O px + 6 0.088872 1 O py 36 -0.088872 2 O py + + Vector 28 Occ=0.000000D+00 E= 2.159609D+00 Symmetry=eg + MO Center= 1.1D-15, 9.8D-16, -5.6D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.879230 1 O d 1 52 0.879230 2 O d 1 + 20 -0.750202 1 O d -1 50 -0.750202 2 O d -1 + 11 -0.500548 1 O px 41 0.500548 2 O px + 12 -0.427092 1 O py 42 0.427092 2 O py + 5 -0.088872 1 O px 35 0.088872 2 O px + + Vector 29 Occ=0.000000D+00 E= 3.383528D+00 Symmetry=eu + MO Center= 5.3D-17, 1.2D-16, 2.1D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.743128 1 O py 39 0.743128 2 O py + 8 0.656994 1 O px 38 0.656994 2 O px + 6 -0.640273 1 O py 36 -0.640273 2 O py + 5 -0.566061 1 O px 35 -0.566061 2 O px + 12 -0.275157 1 O py 42 -0.275157 2 O py + + Vector 30 Occ=0.000000D+00 E= 3.383528D+00 Symmetry=eu + MO Center= -4.5D-17, -7.9D-18, 4.9D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.743128 1 O px 38 0.743128 2 O px + 9 -0.656994 1 O py 39 -0.656994 2 O py + 5 -0.640273 1 O px 35 -0.640273 2 O px + 6 0.566061 1 O py 36 0.566061 2 O py + 11 -0.275157 1 O px 41 -0.275157 2 O px + + Vector 31 Occ=0.000000D+00 E= 3.567428D+00 Symmetry=a1g + MO Center= 1.1D-17, 4.6D-18, -7.9D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.902050 1 O pz 40 0.902050 2 O pz + 7 0.834824 1 O pz 37 -0.834824 2 O pz + 13 0.468175 1 O pz 43 -0.468175 2 O pz + 27 0.191660 1 O f 0 57 -0.191660 2 O f 0 + 4 -0.080157 1 O s 34 -0.080157 2 O s + + Vector 32 Occ=0.000000D+00 E= 3.670873D+00 Symmetry=eg + MO Center= 3.3D-17, -2.1D-16, -4.3D-15, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.949471 1 O py 39 -0.949471 2 O py + 6 -0.727602 1 O py 36 0.727602 2 O py + 8 -0.558478 1 O px 38 0.558478 2 O px + 12 -0.430753 1 O py 42 0.430753 2 O py + 5 0.427975 1 O px 35 -0.427975 2 O px + + Vector 33 Occ=0.000000D+00 E= 3.670873D+00 Symmetry=eg + MO Center= -4.6D-17, -3.6D-17, -2.6D-15, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.949471 1 O px 38 -0.949471 2 O px + 5 -0.727602 1 O px 35 0.727602 2 O px + 9 0.558478 1 O py 39 -0.558478 2 O py + 11 -0.430753 1 O px 41 0.430753 2 O px + 6 -0.427975 1 O py 36 0.427975 2 O py + + Vector 34 Occ=0.000000D+00 E= 4.547910D+00 Symmetry=b1g + MO Center= 5.1D-17, 1.2D-17, 1.3D-46, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.659850 1 O f 2 59 -0.659850 2 O f 2 + 23 -0.089886 1 O d 2 53 -0.089886 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 4.547910D+00 Symmetry=b2g + MO Center= 9.1D-17, 1.2D-17, -5.6D-17, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.659850 1 O f -2 55 -0.659850 2 O f -2 + 19 -0.089886 1 O d -2 49 -0.089886 2 O d -2 + + Vector 36 Occ=0.000000D+00 E= 4.627980D+00 Symmetry=eu + MO Center= -1.9D-18, 1.5D-17, 1.2D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.598915 1 O f -1 56 0.598915 2 O f -1 + 15 0.236673 1 O d -1 45 -0.236673 2 O d -1 + 9 -0.180907 1 O py 39 -0.180907 2 O py + 20 -0.179549 1 O d -1 50 0.179549 2 O d -1 + 12 0.093805 1 O py 42 0.093805 2 O py + + Vector 37 Occ=0.000000D+00 E= 4.627980D+00 Symmetry=eu + MO Center= -3.4D-18, 2.0D-18, 7.8D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.598915 1 O f 1 58 0.598915 2 O f 1 + 17 0.236673 1 O d 1 47 -0.236673 2 O d 1 + 8 0.180907 1 O px 38 0.180907 2 O px + 22 -0.179549 1 O d 1 52 0.179549 2 O d 1 + 11 -0.093805 1 O px 41 -0.093805 2 O px + + Vector 38 Occ=0.000000D+00 E= 4.703643D+00 Symmetry=a2u + MO Center= -2.5D-17, 9.8D-18, -7.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.426401 1 O s 34 -3.426401 2 O s + 10 2.129393 1 O pz 40 2.129393 2 O pz + 13 1.214503 1 O pz 43 1.214503 2 O pz + 21 1.005127 1 O d 0 51 -1.005127 2 O d 0 + 7 -0.835860 1 O pz 37 -0.835860 2 O pz + + Vector 39 Occ=0.000000D+00 E= 4.868435D+00 Symmetry=a1g + MO Center= 2.3D-17, 1.9D-17, 2.2D-16, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.493413 1 O f 0 57 -0.493413 2 O f 0 + 16 0.430873 1 O d 0 46 0.430873 2 O d 0 + 21 -0.241400 1 O d 0 51 -0.241400 2 O d 0 + 7 -0.225203 1 O pz 37 0.225203 2 O pz + 2 -0.194521 1 O s 32 -0.194521 2 O s + + Vector 40 Occ=0.000000D+00 E= 4.873813D+00 Symmetry=eu + MO Center= -1.4D-17, -6.3D-18, 1.8D-14, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.666896 1 O f 3 60 0.666896 2 O f 3 + 24 0.206706 1 O f -3 54 0.206706 2 O f -3 + + Vector 41 Occ=0.000000D+00 E= 4.873813D+00 Symmetry=eu + MO Center= -2.2D-17, -7.8D-17, 9.8D-15, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.666896 1 O f -3 54 0.666896 2 O f -3 + 30 -0.206706 1 O f 3 60 -0.206706 2 O f 3 + + Vector 42 Occ=0.000000D+00 E= 5.124418D+00 Symmetry=eg + MO Center= -1.3D-17, -1.3D-17, -1.8D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.683910 1 O f 3 60 -0.683910 2 O f 3 + 24 0.213191 1 O f -3 54 -0.213191 2 O f -3 + + Vector 43 Occ=0.000000D+00 E= 5.124418D+00 Symmetry=eg + MO Center= 5.3D-17, 1.1D-16, -1.0D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.683910 1 O f -3 54 -0.683910 2 O f -3 + 30 -0.213191 1 O f 3 60 0.213191 2 O f 3 + + Vector 44 Occ=0.000000D+00 E= 5.675131D+00 Symmetry=b2u + MO Center= 1.2D-17, -1.8D-17, 2.4D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.710288 1 O f 2 59 0.710288 2 O f 2 + 18 0.308826 1 O d 2 48 -0.308826 2 O d 2 + 23 -0.055987 1 O d 2 53 0.055987 2 O d 2 + + Vector 45 Occ=0.000000D+00 E= 5.675131D+00 Symmetry=b1u + MO Center= 1.0D-16, 1.7D-17, 1.7D-15, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.710288 1 O f -2 55 0.710288 2 O f -2 + 14 0.308826 1 O d -2 44 -0.308826 2 O d -2 + 19 -0.055987 1 O d -2 49 0.055987 2 O d -2 + + Vector 46 Occ=0.000000D+00 E= 5.726466D+00 Symmetry=a2u + MO Center= -1.4D-17, 8.3D-18, -3.8D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.919421 1 O s 34 -3.919421 2 O s + 10 1.916502 1 O pz 40 1.916502 2 O pz + 13 1.607959 1 O pz 43 1.607959 2 O pz + 21 1.410135 1 O d 0 51 -1.410135 2 O d 0 + 27 0.782171 1 O f 0 57 0.782171 2 O f 0 + + Vector 47 Occ=0.000000D+00 E= 5.986032D+00 Symmetry=b1g + MO Center= 8.1D-17, 1.1D-16, 2.9D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.817639 1 O d 2 48 0.817639 2 O d 2 + 23 -0.378701 1 O d 2 53 -0.378701 2 O d 2 + + Vector 48 Occ=0.000000D+00 E= 5.986032D+00 Symmetry=b2g + MO Center= -2.1D-17, -3.4D-18, 7.7D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.817639 1 O d -2 44 0.817639 2 O d -2 + 19 -0.378701 1 O d -2 49 -0.378701 2 O d -2 + + Vector 49 Occ=0.000000D+00 E= 6.209585D+00 Symmetry=b2u + MO Center= -6.0D-17, -7.5D-17, -3.2D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.775158 1 O d 2 48 -0.775158 2 O d 2 + 23 -0.514682 1 O d 2 53 0.514682 2 O d 2 + 29 -0.331825 1 O f 2 59 -0.331825 2 O f 2 + + Vector 50 Occ=0.000000D+00 E= 6.209585D+00 Symmetry=b1u + MO Center= 2.8D-16, 3.5D-16, -9.3D-15, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.775158 1 O d -2 44 -0.775158 2 O d -2 + 19 -0.514682 1 O d -2 49 0.514682 2 O d -2 + 25 -0.331825 1 O f -2 55 -0.331825 2 O f -2 + + Vector 51 Occ=0.000000D+00 E= 6.266042D+00 Symmetry=eg + MO Center= -2.7D-16, -3.7D-16, 4.6D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.654944 1 O d 1 47 0.654944 2 O d 1 + 15 -0.522686 1 O d -1 45 -0.522686 2 O d -1 + 22 -0.509738 1 O d 1 52 -0.509738 2 O d 1 + 20 0.406803 1 O d -1 50 0.406803 2 O d -1 + 11 0.198546 1 O px 41 -0.198546 2 O px + + Vector 52 Occ=0.000000D+00 E= 6.266042D+00 Symmetry=eg + MO Center= 3.6D-17, 2.9D-17, 4.4D-14, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.654944 1 O d -1 45 0.654944 2 O d -1 + 17 0.522686 1 O d 1 47 0.522686 2 O d 1 + 20 -0.509738 1 O d -1 50 -0.509738 2 O d -1 + 22 -0.406803 1 O d 1 52 -0.406803 2 O d 1 + 12 -0.198546 1 O py 42 0.198546 2 O py + + Vector 53 Occ=0.000000D+00 E= 6.373113D+00 Symmetry=eu + MO Center= 2.0D-18, -1.2D-18, -4.6D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.671767 1 O d -1 45 -0.671767 2 O d -1 + 17 0.448087 1 O d 1 47 -0.448087 2 O d 1 + 20 -0.317838 1 O d -1 50 0.317838 2 O d -1 + 22 -0.212006 1 O d 1 52 0.212006 2 O d 1 + 26 -0.180111 1 O f -1 56 -0.180111 2 O f -1 + + Vector 54 Occ=0.000000D+00 E= 6.373113D+00 Symmetry=eu + MO Center= 3.2D-17, 4.2D-17, -4.2D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.671767 1 O d 1 47 -0.671767 2 O d 1 + 15 -0.448087 1 O d -1 45 0.448087 2 O d -1 + 22 -0.317838 1 O d 1 52 0.317838 2 O d 1 + 20 0.212006 1 O d -1 50 -0.212006 2 O d -1 + 28 -0.180111 1 O f 1 58 -0.180111 2 O f 1 + + Vector 55 Occ=0.000000D+00 E= 6.649402D+00 Symmetry=a2u + MO Center= -1.9D-17, -9.0D-18, -1.2D-14, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.810986 1 O s 32 -0.810986 2 O s + 16 -0.721245 1 O d 0 46 0.721245 2 O d 0 + 3 -0.661579 1 O s 33 0.661579 2 O s + 1 0.652627 1 O s 31 -0.652627 2 O s + 4 -0.443225 1 O s 34 0.443225 2 O s + + Vector 56 Occ=0.000000D+00 E= 6.925236D+00 Symmetry=a1g + MO Center= -4.9D-17, -8.1D-17, 1.5D-14, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.857899 1 O s 32 1.857899 2 O s + 3 -1.616413 1 O s 33 -1.616413 2 O s + 1 1.500731 1 O s 31 1.500731 2 O s + 4 -0.684899 1 O s 34 -0.684899 2 O s + 16 -0.224048 1 O d 0 46 -0.224048 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.190109D+00 Symmetry=eg + MO Center= 8.5D-17, 2.1D-17, -1.0D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.871886 1 O f 1 58 -0.871886 2 O f 1 + 22 0.821057 1 O d 1 52 0.821057 2 O d 1 + 8 -0.578410 1 O px 38 0.578410 2 O px + 26 0.510548 1 O f -1 56 -0.510548 2 O f -1 + 20 0.480785 1 O d -1 50 0.480785 2 O d -1 + + Vector 58 Occ=0.000000D+00 E= 7.190109D+00 Symmetry=eg + MO Center= 8.0D-18, 3.3D-17, -2.7D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.871886 1 O f -1 56 -0.871886 2 O f -1 + 20 0.821057 1 O d -1 50 0.821057 2 O d -1 + 9 0.578410 1 O py 39 -0.578410 2 O py + 28 -0.510548 1 O f 1 58 0.510548 2 O f 1 + 22 -0.480785 1 O d 1 52 -0.480785 2 O d 1 + + Vector 59 Occ=0.000000D+00 E= 7.545010D+00 Symmetry=a1g + MO Center= 6.3D-18, 6.5D-18, -3.1D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.299666 1 O s 32 1.299666 2 O s + 1 0.832096 1 O s 31 0.832096 2 O s + 21 -0.814384 1 O d 0 51 -0.814384 2 O d 0 + 16 0.793057 1 O d 0 46 0.793057 2 O d 0 + 4 -0.552863 1 O s 34 -0.552863 2 O s + + Vector 60 Occ=0.000000D+00 E= 1.230397D+01 Symmetry=a2u + MO Center= 2.2D-18, 1.8D-18, 2.2D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.482655 1 O s 32 -3.482655 2 O s + 10 3.011918 1 O pz 40 3.011918 2 O pz + 1 2.309521 1 O s 31 -2.309521 2 O s + 3 -2.012314 1 O s 33 2.012314 2 O s + 21 1.590995 1 O d 0 51 -1.590995 2 O d 0 + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.925896D+01 Symmetry=a1g - MO Center= -6.9D-21, -4.9D-21, -4.9D-12, r^2= 3.7D-01 + MO Center= 4.8D-37, 3.8D-37, 3.9D-16, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.687460 1 O s 31 -0.687460 2 O s + 1 0.687460 1 O s 31 0.687460 2 O s + 3 0.035254 1 O s 33 0.035254 2 O s Vector 2 Occ=1.000000D+00 E=-1.925861D+01 Symmetry=a2u - MO Center= 1.4D-30, 3.8D-31, 4.9D-12, r^2= 3.7D-01 + MO Center= 1.3D-18, -1.0D-18, -3.4D-16, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.686676 2 O s 1 -0.686676 1 O s + 1 0.686676 1 O s 31 -0.686676 2 O s + 3 0.035496 1 O s 33 -0.035496 2 O s Vector 3 Occ=1.000000D+00 E=-1.260616D+00 Symmetry=a1g - MO Center= -1.2D-17, -6.1D-18, 8.3D-17, r^2= 4.4D-01 + MO Center= 5.5D-33, 5.5D-33, -4.2D-17, r^2= 4.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.347024 2 O s 2 -0.347024 1 O s - 4 -0.153437 1 O s 34 -0.153437 2 O s + 2 0.347024 1 O s 32 0.347024 2 O s + 4 0.153437 1 O s 34 0.153437 2 O s + 10 0.123723 1 O pz 40 -0.123723 2 O pz + 7 0.106213 1 O pz 37 -0.106213 2 O pz + 3 0.098293 1 O s 33 0.098293 2 O s Vector 4 Occ=1.000000D+00 E=-7.507478D-01 Symmetry=a2u - MO Center= -6.9D-18, -3.5D-19, -8.3D-16, r^2= 1.1D+00 + MO Center= -1.7D-33, 2.4D-34, 3.3D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.397099 2 O s 2 0.397099 1 O s + 2 0.397099 1 O s 32 -0.397099 2 O s 4 0.327622 1 O s 34 -0.327622 2 O s + 3 0.119040 1 O s 33 -0.119040 2 O s + 10 -0.087003 1 O pz 40 -0.087003 2 O pz + 7 -0.083983 1 O pz 37 -0.083983 2 O pz Vector 5 Occ=1.000000D+00 E=-5.164654D-01 Symmetry=a1g - MO Center= 8.8D-17, -4.8D-17, -1.9D-17, r^2= 1.2D+00 + MO Center= 1.0D-14, 7.2D-15, 4.3D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.302959 1 O pz 40 -0.302959 2 O pz - 37 -0.262156 2 O pz 7 0.262156 1 O pz - 34 -0.244883 2 O s 4 -0.244883 1 O s + 7 0.262156 1 O pz 37 -0.262156 2 O pz + 4 -0.244883 1 O s 34 -0.244883 2 O s 13 0.167897 1 O pz 43 -0.167897 2 O pz + 2 -0.126007 1 O s 32 -0.126007 2 O s Vector 6 Occ=1.000000D+00 E=-4.694069D-01 Symmetry=eu - MO Center= 7.9D-16, -5.7D-16, 2.9D-14, r^2= 8.6D-01 + MO Center= -1.1D-14, -7.2D-15, 1.9D-15, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.222648 2 O px 8 0.222648 1 O px - 39 -0.202523 2 O py 9 -0.202523 1 O py - 35 0.186133 2 O px 5 0.186133 1 O px - 36 -0.169309 2 O py 6 -0.169309 1 O py - 41 0.156400 2 O px 11 0.156400 1 O px + 8 0.249388 1 O px 38 0.249388 2 O px + 5 0.208488 1 O px 35 0.208488 2 O px + 11 0.175184 1 O px 41 0.175184 2 O px + 9 0.168503 1 O py 39 0.168503 2 O py + 6 0.140868 1 O py 36 0.140868 2 O py Vector 7 Occ=1.000000D+00 E=-4.694069D-01 Symmetry=eu - MO Center= 9.3D-16, -7.5D-16, 1.3D-15, r^2= 8.6D-01 + MO Center= -3.0D-16, -2.7D-16, -7.9D-15, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.222648 2 O py 9 -0.222648 1 O py - 38 -0.202523 2 O px 8 -0.202523 1 O px - 36 -0.186133 2 O py 6 -0.186133 1 O py - 35 -0.169309 2 O px 5 -0.169309 1 O px - 42 -0.156400 2 O py 12 -0.156400 1 O py + 9 0.249388 1 O py 39 0.249388 2 O py + 6 0.208488 1 O py 36 0.208488 2 O py + 12 0.175184 1 O py 42 0.175184 2 O py + 8 -0.168503 1 O px 38 -0.168503 2 O px + 5 -0.140868 1 O px 35 -0.140868 2 O px - Vector 8 Occ=0.000000D+00 E=-1.151107D-01 Symmetry=eg - MO Center= 2.7D-20, -2.8D-20, -2.9D-14, r^2= 1.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.151106D-01 Symmetry=eg + MO Center= -1.8D-16, -4.8D-16, 5.8D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.289622 1 O py 42 0.289622 2 O py - 11 0.279703 1 O px 41 -0.279703 2 O px - 9 -0.246303 1 O py 39 0.246303 2 O py - 8 0.237867 1 O px 38 -0.237867 2 O px - 6 -0.209685 1 O py 36 0.209685 2 O py + 12 0.402566 1 O py 42 -0.402566 2 O py + 9 0.342354 1 O py 39 -0.342354 2 O py + 6 0.291455 1 O py 36 -0.291455 2 O py - Vector 9 Occ=0.000000D+00 E=-1.151107D-01 Symmetry=eg - MO Center= -3.7D-16, 2.5D-17, -1.4D-15, r^2= 1.1D+00 + Vector 9 Occ=0.000000D+00 E=-1.151106D-01 Symmetry=eg + MO Center= -3.3D-16, -2.1D-16, -4.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.289622 2 O px 11 -0.289622 1 O px - 12 -0.279703 1 O py 42 0.279703 2 O py - 8 -0.246303 1 O px 38 0.246303 2 O px - 9 -0.237867 1 O py 39 0.237867 2 O py - 5 -0.209685 1 O px 35 0.209685 2 O px + 11 0.402566 1 O px 41 -0.402566 2 O px + 8 0.342354 1 O px 38 -0.342354 2 O px + 5 0.291455 1 O px 35 -0.291455 2 O px Vector 10 Occ=0.000000D+00 E= 2.261678D-01 Symmetry=a2u - MO Center= -1.6D-17, -5.4D-18, 3.0D-15, r^2= 2.0D+00 + MO Center= -9.9D-16, 2.7D-16, -9.0D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -1.772296 1 O s 34 1.772296 2 O s - 43 -1.416315 2 O pz 13 -1.416315 1 O pz - 10 -0.347496 1 O pz 40 -0.347496 2 O pz - 32 0.248516 2 O s 2 -0.248516 1 O s - 37 -0.228283 2 O pz 7 -0.228283 1 O pz + 4 1.772296 1 O s 34 -1.772296 2 O s + 13 1.416315 1 O pz 43 1.416315 2 O pz + 10 0.347496 1 O pz 40 0.347496 2 O pz + 2 0.248516 1 O s 32 -0.248516 2 O s + 7 0.228283 1 O pz 37 0.228283 2 O pz Vector 11 Occ=0.000000D+00 E= 5.164509D-01 Symmetry=a2u - MO Center= 9.3D-17, 9.1D-17, 2.0D-14, r^2= 2.6D+00 + MO Center= 2.2D-15, -1.1D-15, -9.0D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.993012 1 O s 34 -1.993012 2 O s - 43 1.754883 2 O pz 13 1.754883 1 O pz - 40 -0.331839 2 O pz 10 -0.331839 1 O pz - 37 -0.315292 2 O pz 7 -0.315292 1 O pz - 51 -0.286642 2 O d 0 21 0.286642 1 O d 0 + 13 1.754882 1 O pz 43 1.754882 2 O pz + 10 -0.331839 1 O pz 40 -0.331839 2 O pz + 7 -0.315292 1 O pz 37 -0.315292 2 O pz + 21 0.286642 1 O d 0 51 -0.286642 2 O d 0 Vector 12 Occ=0.000000D+00 E= 5.306660D-01 Symmetry=eu - MO Center= -4.3D-17, -4.9D-17, -1.9D-15, r^2= 2.1D+00 + MO Center= 1.5D-18, 1.2D-18, -2.6D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.514224 1 O py 42 0.514224 2 O py - 11 -0.471860 1 O px 41 -0.471860 2 O px - 9 -0.383084 1 O py 39 -0.383084 2 O py - 8 0.351524 1 O px 38 0.351524 2 O px + 11 0.536546 1 O px 41 0.536546 2 O px + 12 0.446314 1 O py 42 0.446314 2 O py + 8 -0.399713 1 O px 38 -0.399713 2 O px + 9 -0.332493 1 O py 39 -0.332493 2 O py + 5 -0.144084 1 O px 35 -0.144084 2 O px Vector 13 Occ=0.000000D+00 E= 5.306660D-01 Symmetry=eu - MO Center= 2.1D-18, 1.9D-18, 1.1D-17, r^2= 2.1D+00 + MO Center= -6.9D-18, 4.1D-17, 2.8D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.514224 1 O px 41 0.514224 2 O px - 12 0.471860 1 O py 42 0.471860 2 O py - 8 -0.383084 1 O px 38 -0.383084 2 O px - 9 -0.351524 1 O py 39 -0.351524 2 O py + 12 0.536546 1 O py 42 0.536546 2 O py + 11 -0.446314 1 O px 41 -0.446314 2 O px + 9 -0.399713 1 O py 39 -0.399713 2 O py + 8 0.332493 1 O px 38 0.332493 2 O px + 6 -0.144084 1 O py 36 -0.144084 2 O py Vector 14 Occ=0.000000D+00 E= 5.567331D-01 Symmetry=a1g - MO Center= -3.4D-16, 6.9D-16, -1.8D-14, r^2= 2.9D+00 + MO Center= 3.6D-17, 3.6D-17, 9.6D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.011673 1 O pz 43 -1.011673 2 O pz 10 -0.465056 1 O pz 40 0.465056 2 O pz - 34 -0.349083 2 O s 4 -0.349083 1 O s + 4 -0.349083 1 O s 34 -0.349083 2 O s + 7 -0.130903 1 O pz 37 0.130903 2 O pz + 2 0.050935 1 O s 32 0.050935 2 O s Vector 15 Occ=0.000000D+00 E= 6.542247D-01 Symmetry=eg - MO Center= -7.1D-17, -1.2D-16, 1.9D-15, r^2= 2.6D+00 + MO Center= -9.3D-16, 7.8D-16, -2.9D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -0.981121 2 O px 11 0.981121 1 O px - 42 0.821294 2 O py 12 -0.821294 1 O py - 38 0.395636 2 O px 8 -0.395636 1 O px - 39 -0.331186 2 O py 9 0.331186 1 O py - 35 0.150830 2 O px 5 -0.150830 1 O px + 11 0.949920 1 O px 41 -0.949920 2 O px + 12 -0.857190 1 O py 42 0.857190 2 O py + 8 -0.383054 1 O px 38 0.383054 2 O px + 9 0.345661 1 O py 39 -0.345661 2 O py + 5 -0.146033 1 O px 35 0.146033 2 O px Vector 16 Occ=0.000000D+00 E= 6.542247D-01 Symmetry=eg - MO Center= -5.5D-17, -6.5D-17, -1.2D-16, r^2= 2.6D+00 + MO Center= 7.8D-17, 8.7D-17, 5.9D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.981121 1 O py 42 -0.981121 2 O py - 41 -0.821294 2 O px 11 0.821294 1 O px - 39 0.395636 2 O py 9 -0.395636 1 O py - 8 -0.331186 1 O px 38 0.331186 2 O px - 6 -0.150830 1 O py 36 0.150830 2 O py + 12 0.949920 1 O py 42 -0.949920 2 O py + 11 0.857190 1 O px 41 -0.857190 2 O px + 9 -0.383054 1 O py 39 0.383054 2 O py + 8 -0.345661 1 O px 38 0.345661 2 O px + 6 -0.146033 1 O py 36 0.146033 2 O py Vector 17 Occ=0.000000D+00 E= 6.789487D-01 Symmetry=a1g - MO Center= 4.8D-17, -3.1D-17, -6.6D-15, r^2= 1.5D+00 + MO Center= 7.8D-18, -1.1D-16, 3.5D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.936922 1 O s 34 0.936922 2 O s - 2 -0.920851 1 O s 32 -0.920851 2 O s - 1 -0.321240 1 O s 31 -0.321240 2 O s - 33 -0.177457 2 O s 3 -0.177457 1 O s + 4 -0.936922 1 O s 34 -0.936922 2 O s + 2 0.920851 1 O s 32 0.920851 2 O s + 1 0.321240 1 O s 31 0.321240 2 O s + 3 0.177457 1 O s 33 0.177457 2 O s + 21 0.138075 1 O d 0 51 0.138075 2 O d 0 Vector 18 Occ=0.000000D+00 E= 1.232388D+00 Symmetry=a2u - MO Center= -2.9D-18, -8.8D-18, 2.8D-15, r^2= 2.2D+00 + MO Center= -4.1D-17, 2.3D-16, -5.2D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -5.501573 2 O s 4 5.501573 1 O s - 43 2.440268 2 O pz 13 2.440268 1 O pz - 32 1.095867 2 O s 2 -1.095867 1 O s + 4 5.501574 1 O s 34 -5.501574 2 O s + 13 2.440268 1 O pz 43 2.440268 2 O pz + 2 -1.095867 1 O s 32 1.095867 2 O s 10 0.526199 1 O pz 40 0.526199 2 O pz 1 -0.392867 1 O s 31 0.392867 2 O s Vector 19 Occ=0.000000D+00 E= 1.241527D+00 Symmetry=b2g - MO Center= -8.2D-16, -1.5D-16, 2.7D-16, r^2= 1.0D+00 + MO Center= -9.8D-18, 4.5D-16, 6.3D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 0.648558 2 O d -2 19 0.648558 1 O d -2 + 19 0.648558 1 O d -2 49 0.648558 2 O d -2 + + Vector 20 Occ=0.000000D+00 E= 1.241527D+00 Symmetry=b1g + MO Center= 7.0D-16, 2.5D-16, 7.9D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.648558 1 O d 2 53 0.648558 2 O d 2 + + Vector 21 Occ=0.000000D+00 E= 1.319643D+00 Symmetry=eu + MO Center= -7.8D-17, -2.6D-17, 6.7D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.453858 1 O d 1 52 -0.453858 2 O d 1 + 20 -0.382737 1 O d -1 50 0.382737 2 O d -1 + 8 0.113356 1 O px 38 0.113356 2 O px + 9 0.095593 1 O py 39 0.095593 2 O py + 5 0.076151 1 O px 35 0.076151 2 O px + + Vector 22 Occ=0.000000D+00 E= 1.319643D+00 Symmetry=eu + MO Center= -1.4D-16, -7.2D-16, 8.8D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.453858 1 O d -1 50 -0.453858 2 O d -1 + 22 0.382737 1 O d 1 52 -0.382737 2 O d 1 + 9 -0.113356 1 O py 39 -0.113356 2 O py + 8 0.095593 1 O px 38 0.095593 2 O px + 6 -0.076151 1 O py 36 -0.076151 2 O py + + Vector 23 Occ=0.000000D+00 E= 1.663065D+00 Symmetry=b1u + MO Center= 2.4D-16, 1.6D-16, -6.1D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.786061 1 O d -2 49 -0.786061 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 1.663065D+00 Symmetry=b2u + MO Center= -3.9D-17, 2.4D-16, -7.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.786061 1 O d 2 53 -0.786061 2 O d 2 + + Vector 25 Occ=0.000000D+00 E= 2.122149D+00 Symmetry=a1g + MO Center= -3.5D-17, -3.3D-17, 5.1D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.847356 1 O d 0 51 0.847356 2 O d 0 + 2 -0.661086 1 O s 32 -0.661086 2 O s + 13 0.650998 1 O pz 43 -0.650998 2 O pz + 10 -0.500883 1 O pz 40 0.500883 2 O pz + 4 0.325724 1 O s 34 0.325724 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.146383D+00 Symmetry=a2u + MO Center= 1.5D-17, 1.3D-17, -5.2D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.320673 1 O s 34 -4.320673 2 O s + 13 2.169055 1 O pz 43 2.169055 2 O pz + 21 1.514793 1 O d 0 51 -1.514793 2 O d 0 + 10 0.987480 1 O pz 40 0.987480 2 O pz + 7 0.255455 1 O pz 37 0.255455 2 O pz + + Vector 27 Occ=0.000000D+00 E= 2.195950D+00 Symmetry=eg + MO Center= -6.2D-17, -4.3D-17, -6.0D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.877304 1 O d 1 52 0.877304 2 O d 1 + 20 -0.759319 1 O d -1 50 -0.759319 2 O d -1 + 11 -0.489741 1 O px 41 0.489741 2 O px + 12 -0.423877 1 O py 42 0.423877 2 O py + 5 -0.086809 1 O px 35 0.086809 2 O px + + Vector 28 Occ=0.000000D+00 E= 2.195950D+00 Symmetry=eg + MO Center= -8.1D-17, 4.7D-17, -6.8D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.877304 1 O d -1 50 0.877304 2 O d -1 + 22 0.759319 1 O d 1 52 0.759319 2 O d 1 + 12 0.489741 1 O py 42 -0.489741 2 O py + 11 -0.423877 1 O px 41 0.423877 2 O px + 6 0.086809 1 O py 36 -0.086809 2 O py + + Vector 29 Occ=0.000000D+00 E= 3.459064D+00 Symmetry=eu + MO Center= 3.1D-16, 3.0D-16, -5.8D-15, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.725236 1 O px 38 0.725236 2 O px + 9 -0.661311 1 O py 39 -0.661311 2 O py + 5 -0.634532 1 O px 35 -0.634532 2 O px + 6 0.578601 1 O py 36 0.578601 2 O py + 11 -0.266068 1 O px 41 -0.266068 2 O px + + Vector 30 Occ=0.000000D+00 E= 3.459064D+00 Symmetry=eu + MO Center= 6.7D-16, 1.0D-15, -5.6D-15, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.725236 1 O py 39 0.725236 2 O py + 8 0.661311 1 O px 38 0.661311 2 O px + 6 -0.634532 1 O py 36 -0.634532 2 O py + 5 -0.578601 1 O px 35 -0.578601 2 O px + 12 -0.266068 1 O py 42 -0.266068 2 O py + + Vector 31 Occ=0.000000D+00 E= 3.589178D+00 Symmetry=a1g + MO Center= 1.5D-17, 8.8D-18, -1.4D-16, r^2= 9.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.899603 1 O pz 40 0.899603 2 O pz + 7 0.835180 1 O pz 37 -0.835180 2 O pz + 13 0.464496 1 O pz 43 -0.464496 2 O pz + 27 0.191194 1 O f 0 57 -0.191194 2 O f 0 + 4 -0.079700 1 O s 34 -0.079700 2 O s + + Vector 32 Occ=0.000000D+00 E= 3.747825D+00 Symmetry=eg + MO Center= -6.9D-17, -1.6D-16, 3.5D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.944815 1 O py 39 -0.944815 2 O py + 6 -0.731895 1 O py 36 0.731895 2 O py + 8 -0.553229 1 O px 38 0.553229 2 O px + 5 0.428556 1 O px 12 -0.426828 1 O py + 35 -0.428556 2 O px 42 0.426828 2 O py + + Vector 33 Occ=0.000000D+00 E= 3.747825D+00 Symmetry=eg + MO Center= -2.1D-17, 2.0D-19, 5.7D-15, r^2= 8.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.944815 1 O px 38 -0.944815 2 O px + 5 -0.731895 1 O px 35 0.731895 2 O px + 9 0.553229 1 O py 39 -0.553229 2 O py + 6 -0.428556 1 O py 11 -0.426828 1 O px + 36 0.428556 2 O py 41 0.426828 2 O px + + Vector 34 Occ=0.000000D+00 E= 4.588855D+00 Symmetry=b1g + MO Center= -3.3D-17, -1.9D-16, -1.7D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.659825 1 O f 2 59 -0.659825 2 O f 2 + 23 -0.093919 1 O d 2 53 -0.093919 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 4.588855D+00 Symmetry=b2g + MO Center= 1.1D-16, -2.4D-17, 3.2D-33, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.659825 1 O f -2 55 -0.659825 2 O f -2 + 19 -0.093919 1 O d -2 49 -0.093919 2 O d -2 + + Vector 36 Occ=0.000000D+00 E= 4.660999D+00 Symmetry=eu + MO Center= -1.5D-16, -1.3D-17, 8.8D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.589809 1 O f 1 58 0.589809 2 O f 1 + 17 0.230965 1 O d 1 47 -0.230965 2 O d 1 + 8 0.188001 1 O px 38 0.188001 2 O px + 22 -0.174763 1 O d 1 52 0.174763 2 O d 1 + 26 -0.118265 1 O f -1 56 -0.118265 2 O f -1 + + Vector 37 Occ=0.000000D+00 E= 4.660999D+00 Symmetry=eu + MO Center= -2.6D-17, 9.3D-17, 2.7D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.589809 1 O f -1 56 0.589809 2 O f -1 + 15 0.230965 1 O d -1 45 -0.230965 2 O d -1 + 9 -0.188001 1 O py 39 -0.188001 2 O py + 20 -0.174763 1 O d -1 50 0.174763 2 O d -1 + 28 0.118265 1 O f 1 58 0.118265 2 O f 1 + + Vector 38 Occ=0.000000D+00 E= 4.739269D+00 Symmetry=a2u + MO Center= 7.2D-18, 1.2D-18, 1.1D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.414648 1 O s 34 -3.414648 2 O s + 10 2.133238 1 O pz 40 2.133238 2 O pz + 13 1.209820 1 O pz 43 1.209820 2 O pz + 21 1.005897 1 O d 0 51 -1.005897 2 O d 0 + 7 -0.835487 1 O pz 37 -0.835487 2 O pz + + Vector 39 Occ=0.000000D+00 E= 4.901281D+00 Symmetry=a1g + MO Center= 2.2D-17, 1.8D-17, 1.2D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.494131 1 O f 0 57 -0.494131 2 O f 0 + 16 0.429025 1 O d 0 46 0.429025 2 O d 0 + 21 -0.233708 1 O d 0 51 -0.233708 2 O d 0 + 7 -0.226520 1 O pz 37 0.226520 2 O pz + 2 -0.218708 1 O s 32 -0.218708 2 O s + + Vector 40 Occ=0.000000D+00 E= 4.945267D+00 Symmetry=eu + MO Center= -1.8D-18, -4.5D-17, 1.5D-14, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.667934 1 O f 3 60 0.667934 2 O f 3 + 24 0.203324 1 O f -3 54 0.203324 2 O f -3 + + Vector 41 Occ=0.000000D+00 E= 4.945267D+00 Symmetry=eu + MO Center= 1.1D-16, 5.2D-17, 1.3D-14, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.667934 1 O f -3 54 0.667934 2 O f -3 + 30 -0.203324 1 O f 3 60 -0.203324 2 O f 3 + + Vector 42 Occ=0.000000D+00 E= 5.200101D+00 Symmetry=eg + MO Center= 3.9D-17, 2.6D-16, -1.5D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.685023 1 O f 3 60 -0.685023 2 O f 3 + 24 0.209588 1 O f -3 54 -0.209588 2 O f -3 + + Vector 43 Occ=0.000000D+00 E= 5.200101D+00 Symmetry=eg + MO Center= 8.9D-17, -5.4D-17, -1.3D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.685023 1 O f -3 54 -0.685023 2 O f -3 + 30 -0.209588 1 O f 3 60 0.209588 2 O f 3 + + Vector 44 Occ=0.000000D+00 E= 5.734438D+00 Symmetry=b2u + MO Center= 3.5D-17, 6.7D-19, 1.5D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.722478 1 O f 2 59 0.722478 2 O f 2 + 18 0.278858 1 O d 2 48 -0.278858 2 O d 2 + 23 -0.034853 1 O d 2 53 0.034853 2 O d 2 + + Vector 45 Occ=0.000000D+00 E= 5.734438D+00 Symmetry=b1u + MO Center= 4.6D-16, -7.3D-16, 1.4D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.722478 1 O f -2 55 0.722478 2 O f -2 + 14 0.278857 1 O d -2 44 -0.278857 2 O d -2 + 19 -0.034853 1 O d -2 49 0.034853 2 O d -2 + + Vector 46 Occ=0.000000D+00 E= 5.768987D+00 Symmetry=a2u + MO Center= -2.7D-18, 3.3D-18, 9.9D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.903876 1 O s 34 -3.903876 2 O s + 10 1.923509 1 O pz 40 1.923509 2 O pz + 13 1.600797 1 O pz 43 1.600797 2 O pz + 21 1.410231 1 O d 0 51 -1.410231 2 O d 0 + 27 0.786860 1 O f 0 57 0.786860 2 O f 0 + + Vector 47 Occ=0.000000D+00 E= 6.096916D+00 Symmetry=b1g + MO Center= -1.6D-17, -4.9D-17, 2.1D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.817601 1 O d 2 48 0.817601 2 O d 2 + 23 -0.373957 1 O d 2 53 -0.373957 2 O d 2 + + Vector 48 Occ=0.000000D+00 E= 6.096916D+00 Symmetry=b2g + MO Center= 2.1D-18, -7.8D-18, 1.4D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.817601 1 O d -2 44 0.817601 2 O d -2 + 19 -0.373957 1 O d -2 49 -0.373957 2 O d -2 + + Vector 49 Occ=0.000000D+00 E= 6.312050D+00 Symmetry=b2u + MO Center= -9.8D-17, -2.6D-17, -2.2D-14, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.786440 1 O d 2 48 -0.786440 2 O d 2 + 23 -0.510912 1 O d 2 53 0.510912 2 O d 2 + 29 -0.304403 1 O f 2 59 -0.304403 2 O f 2 + + Vector 50 Occ=0.000000D+00 E= 6.312050D+00 Symmetry=b1u + MO Center= 8.4D-16, 2.7D-16, -1.5D-14, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.786440 1 O d -2 44 -0.786440 2 O d -2 + 19 -0.510912 1 O d -2 49 0.510912 2 O d -2 + 25 -0.304403 1 O f -2 55 -0.304403 2 O f -2 + + Vector 51 Occ=0.000000D+00 E= 6.327514D+00 Symmetry=eg + MO Center= -8.3D-16, 9.1D-16, 7.0D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.648914 1 O d -1 45 0.648914 2 O d -1 + 17 0.529909 1 O d 1 47 0.529909 2 O d 1 + 20 -0.500909 1 O d -1 50 -0.500909 2 O d -1 + 22 -0.409047 1 O d 1 52 -0.409047 2 O d 1 + 12 -0.194748 1 O py 42 0.194748 2 O py + + Vector 52 Occ=0.000000D+00 E= 6.327514D+00 Symmetry=eg + MO Center= -3.1D-16, -4.0D-16, 3.8D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.648914 1 O d 1 47 0.648914 2 O d 1 + 15 -0.529909 1 O d -1 45 -0.529909 2 O d -1 + 22 -0.500909 1 O d 1 52 -0.500909 2 O d 1 + 20 0.409047 1 O d -1 50 0.409047 2 O d -1 + 11 0.194748 1 O px 41 -0.194748 2 O px + + Vector 53 Occ=0.000000D+00 E= 6.430896D+00 Symmetry=eu + MO Center= -5.4D-18, 4.4D-18, -4.1D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.672931 1 O d 1 47 -0.672931 2 O d 1 + 15 -0.447545 1 O d -1 45 0.447545 2 O d -1 + 22 -0.316502 1 O d 1 52 0.316502 2 O d 1 + 20 0.210495 1 O d -1 50 -0.210495 2 O d -1 + 28 -0.179057 1 O f 1 58 -0.179057 2 O f 1 + + Vector 54 Occ=0.000000D+00 E= 6.430896D+00 Symmetry=eu + MO Center= -9.7D-18, 6.4D-18, -6.6D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.672931 1 O d -1 45 -0.672931 2 O d -1 + 17 0.447545 1 O d 1 47 -0.447545 2 O d 1 + 20 -0.316502 1 O d -1 50 0.316502 2 O d -1 + 22 -0.210495 1 O d 1 52 0.210495 2 O d 1 + 26 -0.179057 1 O f -1 56 -0.179057 2 O f -1 + + Vector 55 Occ=0.000000D+00 E= 6.681111D+00 Symmetry=a2u + MO Center= -3.2D-18, -2.4D-17, 1.6D-14, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.815054 1 O s 32 -0.815054 2 O s + 16 -0.724532 1 O d 0 46 0.724532 2 O d 0 + 3 -0.656791 1 O s 33 0.656791 2 O s + 1 0.651344 1 O s 31 -0.651344 2 O s + 4 -0.414394 1 O s 34 0.414394 2 O s + + Vector 56 Occ=0.000000D+00 E= 6.966062D+00 Symmetry=a1g + MO Center= -7.2D-16, -8.9D-16, -1.7D-14, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.815221 1 O s 32 1.815221 2 O s + 3 -1.601303 1 O s 33 -1.601303 2 O s + 1 1.473536 1 O s 31 1.473536 2 O s + 4 -0.665462 1 O s 34 -0.665462 2 O s + 16 -0.245169 1 O d 0 46 -0.245169 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.226484D+00 Symmetry=eg + MO Center= 1.4D-16, 4.6D-17, -2.8D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.887913 1 O f 1 58 -0.887913 2 O f 1 + 22 0.835370 1 O d 1 52 0.835370 2 O d 1 + 8 -0.587404 1 O px 38 0.587404 2 O px + 26 0.481990 1 O f -1 56 -0.481990 2 O f -1 + 20 0.453467 1 O d -1 50 0.453467 2 O d -1 + + Vector 58 Occ=0.000000D+00 E= 7.226484D+00 Symmetry=eg + MO Center= -1.3D-16, -3.9D-17, -2.2D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.887913 1 O f -1 56 -0.887913 2 O f -1 + 20 0.835370 1 O d -1 50 0.835370 2 O d -1 + 9 0.587404 1 O py 39 -0.587404 2 O py + 28 -0.481990 1 O f 1 58 0.481990 2 O f 1 + 22 -0.453467 1 O d 1 52 -0.453467 2 O d 1 + + Vector 59 Occ=0.000000D+00 E= 7.588934D+00 Symmetry=a1g + MO Center= 3.1D-19, 3.2D-18, -7.9D-15, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.346209 1 O s 32 1.346209 2 O s + 1 0.873280 1 O s 31 0.873280 2 O s + 21 -0.811164 1 O d 0 51 -0.811164 2 O d 0 + 16 0.787956 1 O d 0 46 0.787956 2 O d 0 + 4 -0.567951 1 O s 34 -0.567951 2 O s + + Vector 60 Occ=0.000000D+00 E= 1.234783D+01 Symmetry=a2u + MO Center= 2.6D-18, 2.4D-18, -2.7D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.481264 1 O s 32 -3.481264 2 O s + 10 3.001973 1 O pz 40 3.001973 2 O pz + 1 2.309586 1 O s 31 -2.309586 2 O s + 3 -2.014071 1 O s 33 2.014071 2 O s + 21 1.584519 1 O d 0 51 -1.584519 2 O d 0 alpha - beta orbital overlaps @@ -2912,32 +6255,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 7 6 5 8 9 10 - overlap 1.000 1.000 0.999 0.999 0.984 0.984 0.999 0.835 0.835 0.997 + overlap 1.000 1.000 0.999 0.999 0.998 0.998 0.999 0.792 0.792 0.997 alpha 11 12 13 14 15 16 17 18 19 20 beta 13 12 11 14 16 15 17 18 19 20 - overlap 0.988 0.988 0.998 0.996 0.997 0.997 0.996 1.000 1.000 1.000 + overlap 0.999 0.999 0.998 0.996 0.996 0.996 0.996 1.000 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 22 21 23 24 25 26 27 28 29 30 - overlap 0.856 0.856 1.000 1.000 1.000 1.000 0.958 0.958 0.999 0.999 + beta 22 21 23 24 25 26 28 27 30 29 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 36 37 38 39 41 - overlap 1.000 0.998 0.998 1.000 1.000 0.969 0.969 1.000 1.000 0.863 + beta 31 32 33 34 35 37 36 38 39 40 + overlap 1.000 1.000 1.000 1.000 1.000 0.994 0.994 1.000 1.000 1.000 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.863 0.897 0.897 0.999 0.999 1.000 1.000 1.000 0.999 0.999 + beta 41 42 43 44 45 46 47 48 49 50 + overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 0.999 0.999 alpha 51 52 53 54 55 56 57 58 59 60 beta 52 51 54 53 55 56 57 58 59 60 - overlap 0.788 0.788 0.843 0.843 1.000 1.000 0.992 0.992 1.000 1.000 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 -------------------------- @@ -2952,8 +6295,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 41.014133620008 0.000000000000 0.000000000000 - 0.000000000000 41.014133620008 0.000000000000 + 41.014132976339 0.000000000000 0.000000000000 + 0.000000000000 41.014132976339 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -2961,25 +6304,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -9.000000 -7.000000 16.000000 + 0 0 0 0 -0.000000 -9.000000 -7.000000 16.000000 - 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 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 -7.360551 -4.262742 -3.097809 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 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 -7.360551 -4.262742 -3.097809 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -7.777212 -16.040490 -12.250316 20.513593 + 2 0 1 1 0.000000 -0.000000 0.000000 0.000000 + 2 0 0 2 -7.777212 -16.040489 -12.250315 20.513592 - - Parallel integral file used 8 records with 0 large values - Line search: step= 1.00 grad=-5.8D-04 hess= 1.8D-04 energy= -150.380863 mode=downhill new step= 1.64 predicted energy= -150.380937 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 2 @@ -2993,8 +6336,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -1.13871816 - 2 O 8.0000 0.00000000 0.00000000 1.13871816 + 1 O 8.0000 0.00000000 0.00000000 -1.13871837 + 2 O 8.0000 0.00000000 0.00000000 1.13871837 Atomic Mass ----------- @@ -3002,7 +6345,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 28.1017737606 + Effective nuclear repulsion energy (a.u.) 28.1017686039 Nuclear Dipole moment (a.u.) ---------------------------- @@ -3030,6 +6373,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O2, ccCA test + + + Summary of "ao basis" -> "cc-pvtz" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O cc-pvtz 10 30 4s3p2d1f + + + Symmetry analysis of basis + -------------------------- + + a1g 10 + a1u 0 + a2g 0 + a2u 10 + b1g 3 + b1u 3 + b2g 3 + b2u 3 + eg 14 + eu 14 + Caching 1-el integrals General Information @@ -3046,9 +6412,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 60 number of shells: 20 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -3076,7 +6442,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 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 + 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. @@ -3088,11 +6454,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + 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 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : @@ -3131,378 +6497,1151 @@ O2, ccCA test 11 a2u 12 eu 13 eu 14 a1g 15 eg 16 eg 17 a1g 18 a2u 19 b2g - Time after variat. SCF: 3.3 - Time prior to 1st pass: 3.3 + Time after variat. SCF: 5.2 + Time prior to 1st pass: 5.2 - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 139164 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.512D+04 #integrals = 2.576D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./o2_ccca.gridpts.0 + Grid_pts file = /scratch/o2_ccca.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 742156 + Max. records in memory = 2 Max. recs in file = 33775025 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.85 12846632 - Stack Space remaining (MW): 131.07 131071413 + Heap Space remaining (MW): 0.00 96 + Stack Space remaining (MW): 131.07 131071388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -150.3809046534 -1.78D+02 7.91D-05 8.95D-05 3.5 + d= 0,ls=0.0,diis 1 -150.3809046337 -1.78D+02 7.91D-05 8.95D-05 5.3 7.42D-05 8.39D-05 - d= 0,ls=0.0,diis 2 -150.3809422798 -3.76D-05 3.15D-05 6.39D-06 3.6 + d= 0,ls=0.0,diis 2 -150.3809422626 -3.76D-05 3.15D-05 6.39D-06 5.4 1.62D-05 2.95D-06 - d= 0,ls=0.0,diis 3 -150.3809432411 -9.61D-07 9.48D-06 2.05D-06 3.6 + d= 0,ls=0.0,diis 3 -150.3809432240 -9.61D-07 9.48D-06 2.05D-06 5.5 7.67D-06 1.90D-06 - Total DFT energy = -150.380943241096 - One electron energy = -262.050773022912 - Coulomb energy = 100.608999915204 - Exchange-Corr. energy = -17.040943893962 - Nuclear repulsion energy = 28.101773760574 + Total DFT energy = -150.380943224013 + One electron energy = -262.050763383449 + Coulomb energy = 100.608995248671 + Exchange-Corr. energy = -17.040943693185 + Nuclear repulsion energy = 28.101768603950 Numeric. integr. density = 15.999999972516 - Total iterative time = 0.3s + Total iterative time = 0.4s + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 3.0 3.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 2.0 2.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 2.0 0.0 + eu 2.0 2.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.929021D+01 Symmetry=a1g - MO Center= 7.9D-21, -1.0D-21, 1.5D-11, r^2= 3.8D-01 + MO Center= -7.3D-22, -4.4D-22, -3.3D-16, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.686246 2 O s 1 0.686246 1 O s + 1 0.686246 1 O s 31 0.686246 2 O s + 3 0.036844 1 O s 33 0.036844 2 O s Vector 2 Occ=1.000000D+00 E=-1.929000D+01 Symmetry=a2u - MO Center= -3.0D-31, -3.0D-31, -1.5D-11, r^2= 3.8D-01 + MO Center= -3.1D-18, 3.5D-19, 4.8D-16, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.685224 1 O s 31 0.685224 2 O s + 1 0.685224 1 O s 31 -0.685224 2 O s + 3 0.037335 1 O s 33 -0.037335 2 O s Vector 3 Occ=1.000000D+00 E=-1.311311D+00 Symmetry=a1g - MO Center= -7.2D-18, -5.4D-18, -3.4D-16, r^2= 4.7D-01 + MO Center= 2.1D-16, 2.3D-16, 6.0D-16, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.366044 1 O s 32 0.366044 2 O s + 4 0.148122 1 O s 34 0.148122 2 O s + 10 0.112779 1 O pz 40 -0.112779 2 O pz + 3 0.106456 1 O s 33 0.106456 2 O s + 7 0.098367 1 O pz 37 -0.098367 2 O pz - Vector 4 Occ=1.000000D+00 E=-8.417503D-01 Symmetry=a2u - MO Center= 2.1D-32, 7.5D-33, 1.2D-16, r^2= 1.0D+00 + Vector 4 Occ=1.000000D+00 E=-8.417504D-01 Symmetry=a2u + MO Center= -3.4D-33, 3.1D-33, -7.3D-16, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.414553 2 O s 2 -0.414553 1 O s - 4 -0.325799 1 O s 34 0.325799 2 O s + 2 0.414553 1 O s 32 -0.414553 2 O s + 4 0.325799 1 O s 34 -0.325799 2 O s + 3 0.126249 1 O s 33 -0.126249 2 O s + 10 -0.079110 1 O pz 40 -0.079110 2 O pz + 7 -0.075740 1 O pz 37 -0.075740 2 O pz - Vector 5 Occ=1.000000D+00 E=-5.690874D-01 Symmetry=eu - MO Center= 2.9D-19, 2.6D-18, -4.5D-18, r^2= 8.2D-01 + Vector 5 Occ=1.000000D+00 E=-5.690873D-01 Symmetry=eu + MO Center= -5.5D-15, -6.5D-15, -7.5D-16, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.319127 1 O py 39 0.319127 2 O py - 6 0.268519 1 O py 36 0.268519 2 O py - 12 0.179325 1 O py 42 0.179325 2 O py + 9 0.242200 1 O py 39 0.242200 2 O py + 8 0.210843 1 O px 38 0.210843 2 O px + 6 0.203791 1 O py 36 0.203791 2 O py + 5 0.177407 1 O px 35 0.177407 2 O px + 12 0.136098 1 O py 42 0.136098 2 O py - Vector 6 Occ=1.000000D+00 E=-5.690874D-01 Symmetry=eu - MO Center= 4.6D-18, -5.1D-19, 2.0D-17, r^2= 8.2D-01 + Vector 6 Occ=1.000000D+00 E=-5.690873D-01 Symmetry=eu + MO Center= 1.3D-16, -4.5D-17, 5.1D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.319127 1 O px 38 0.319127 2 O px - 35 0.268519 2 O px 5 0.268519 1 O px - 11 0.179325 1 O px 41 0.179325 2 O px + 8 0.242200 1 O px 38 0.242200 2 O px + 9 -0.210843 1 O py 39 -0.210843 2 O py + 5 0.203791 1 O px 35 0.203791 2 O px + 6 -0.177407 1 O py 36 -0.177407 2 O py + 11 0.136098 1 O px 41 0.136098 2 O px Vector 7 Occ=1.000000D+00 E=-5.544573D-01 Symmetry=a1g - MO Center= -3.5D-17, -2.1D-17, 6.4D-16, r^2= 1.1D+00 + MO Center= 4.6D-15, 6.0D-15, -7.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -0.310181 2 O pz 10 0.310181 1 O pz + 10 0.310181 1 O pz 40 -0.310181 2 O pz 7 0.268242 1 O pz 37 -0.268242 2 O pz 4 -0.225049 1 O s 34 -0.225049 2 O s - 43 -0.160591 2 O pz 13 0.160591 1 O pz + 13 0.160591 1 O pz 43 -0.160591 2 O pz + 2 -0.124944 1 O s 32 -0.124944 2 O s Vector 8 Occ=1.000000D+00 E=-3.126084D-01 Symmetry=eg - MO Center= -1.9D-31, 2.1D-31, 3.8D-18, r^2= 9.5D-01 + MO Center= 3.5D-16, -1.3D-16, -5.9D-15, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.364490 1 O px 38 -0.364490 2 O px - 11 0.313530 1 O px 41 -0.313530 2 O px - 5 0.308560 1 O px 35 -0.308560 2 O px + 8 0.324752 1 O px 38 -0.324752 2 O px + 11 0.279348 1 O px 41 -0.279348 2 O px + 5 0.274920 1 O px 35 -0.274920 2 O px + 9 -0.172655 1 O py 39 0.172655 2 O py + 12 -0.148516 1 O py 42 0.148516 2 O py Vector 9 Occ=1.000000D+00 E=-3.126084D-01 Symmetry=eg - MO Center= 1.0D-16, -2.9D-16, 1.8D-16, r^2= 9.5D-01 + MO Center= 3.1D-16, 2.2D-16, 1.0D-15, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.364490 2 O py 9 -0.364490 1 O py - 12 -0.313530 1 O py 42 0.313530 2 O py - 36 0.308560 2 O py 6 -0.308560 1 O py + 9 0.324752 1 O py 39 -0.324752 2 O py + 12 0.279348 1 O py 42 -0.279348 2 O py + 6 0.274920 1 O py 36 -0.274920 2 O py + 8 0.172655 1 O px 38 -0.172655 2 O px + 11 0.148516 1 O px 41 -0.148516 2 O px - Vector 10 Occ=0.000000D+00 E= 1.810512D-01 Symmetry=a2u - MO Center= -1.9D-17, -1.6D-17, 1.1D-15, r^2= 1.8D+00 + Vector 10 Occ=0.000000D+00 E= 1.810509D-01 Symmetry=a2u + MO Center= -5.0D-17, -1.9D-17, 1.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.489304 1 O s 34 -1.489304 2 O s - 43 1.234859 2 O pz 13 1.234859 1 O pz + 4 1.489302 1 O s 34 -1.489302 2 O s + 13 1.234858 1 O pz 43 1.234858 2 O pz 10 0.362078 1 O pz 40 0.362078 2 O pz - 7 0.254596 1 O pz 37 0.254596 2 O pz - 32 -0.246908 2 O s 2 0.246908 1 O s + 7 0.254597 1 O pz 37 0.254597 2 O pz + 2 0.246908 1 O s 32 -0.246908 2 O s - Vector 11 Occ=0.000000D+00 E= 4.937466D-01 Symmetry=a2u - MO Center= -1.4D-18, 1.0D-17, 4.3D-16, r^2= 2.8D+00 + Vector 11 Occ=0.000000D+00 E= 4.937465D-01 Symmetry=a2u + MO Center= -2.0D-15, 4.1D-15, -4.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.033274 1 O s 34 -2.033274 2 O s + 4 2.033273 1 O s 34 -2.033273 2 O s 13 1.821242 1 O pz 43 1.821242 2 O pz - 40 -0.313121 2 O pz 10 -0.313121 1 O pz - 37 -0.298218 2 O pz 7 -0.298218 1 O pz + 10 -0.313121 1 O pz 40 -0.313121 2 O pz + 7 -0.298218 1 O pz 37 -0.298218 2 O pz 21 0.281460 1 O d 0 51 -0.281460 2 O d 0 Vector 12 Occ=0.000000D+00 E= 4.962341D-01 Symmetry=eu - MO Center= 3.1D-16, 3.8D-16, 7.1D-15, r^2= 2.1D+00 + MO Center= 2.1D-19, -2.6D-19, 6.0D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.521562 2 O px 11 0.521562 1 O px - 42 0.472940 2 O py 12 0.472940 1 O py - 38 -0.367463 2 O px 8 -0.367463 1 O px - 39 -0.333207 2 O py 9 -0.333207 1 O py + 12 0.549323 1 O py 42 0.549323 2 O py + 11 -0.440391 1 O px 41 -0.440391 2 O px + 9 -0.387022 1 O py 39 -0.387022 2 O py + 8 0.310274 1 O px 38 0.310274 2 O px + 6 -0.145389 1 O py 36 -0.145389 2 O py Vector 13 Occ=0.000000D+00 E= 4.962341D-01 Symmetry=eu - MO Center= -1.4D-17, -1.0D-16, 6.5D-15, r^2= 2.1D+00 + MO Center= 1.4D-16, 1.6D-16, 1.0D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.521562 2 O py 12 0.521562 1 O py - 41 -0.472940 2 O px 11 -0.472940 1 O px - 39 -0.367463 2 O py 9 -0.367463 1 O py - 38 0.333207 2 O px 8 0.333207 1 O px + 11 0.549323 1 O px 41 0.549323 2 O px + 12 0.440391 1 O py 42 0.440391 2 O py + 8 -0.387022 1 O px 38 -0.387022 2 O px + 9 -0.310274 1 O py 39 -0.310274 2 O py + 5 -0.145389 1 O px 35 -0.145389 2 O px - Vector 14 Occ=0.000000D+00 E= 5.484191D-01 Symmetry=a1g - MO Center= -2.9D-17, -1.6D-18, -5.8D-16, r^2= 3.0D+00 + Vector 14 Occ=0.000000D+00 E= 5.484192D-01 Symmetry=a1g + MO Center= 1.1D-18, 2.3D-17, 3.9D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.993750 2 O pz 13 0.993750 1 O pz + 13 0.993750 1 O pz 43 -0.993750 2 O pz 10 -0.459932 1 O pz 40 0.459932 2 O pz - 4 -0.441622 1 O s 34 -0.441622 2 O s + 4 -0.441623 1 O s 34 -0.441623 2 O s + 2 0.137936 1 O s 32 0.137936 2 O s + 7 -0.132454 1 O pz 37 0.132454 2 O pz Vector 15 Occ=0.000000D+00 E= 6.120281D-01 Symmetry=eg - MO Center= 1.8D-16, -1.6D-16, -7.7D-15, r^2= 2.7D+00 + MO Center= 3.1D-15, -3.0D-15, 1.2D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.991854 1 O px 41 0.991854 2 O px - 12 -0.825012 1 O py 42 0.825012 2 O py - 8 0.370323 1 O px 38 -0.370323 2 O px - 9 0.308030 1 O py 39 -0.308030 2 O py + 12 -0.918603 1 O py 42 0.918603 2 O py + 11 0.905862 1 O px 41 -0.905862 2 O px + 9 0.342974 1 O py 39 -0.342974 2 O py + 8 -0.338217 1 O px 38 0.338217 2 O px + 6 0.130926 1 O py 36 -0.130926 2 O py Vector 16 Occ=0.000000D+00 E= 6.120281D-01 Symmetry=eg - MO Center= -6.0D-19, 7.2D-19, -6.2D-15, r^2= 2.7D+00 + MO Center= -3.1D-16, -2.4D-16, -1.0D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.991854 1 O py 42 -0.991854 2 O py - 11 -0.825012 1 O px 41 0.825012 2 O px - 9 -0.370323 1 O py 39 0.370323 2 O py - 8 0.308030 1 O px 38 -0.308030 2 O px + 11 0.918603 1 O px 41 -0.918603 2 O px + 12 0.905862 1 O py 42 -0.905862 2 O py + 8 -0.342974 1 O px 38 0.342974 2 O px + 9 -0.338217 1 O py 39 0.338217 2 O py + 5 -0.130926 1 O px 35 0.130926 2 O px Vector 17 Occ=0.000000D+00 E= 6.573516D-01 Symmetry=a1g - MO Center= -3.8D-17, 1.1D-17, -1.3D-14, r^2= 1.4D+00 + MO Center= 3.5D-18, 3.2D-17, 4.3D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.902188 1 O s 32 -0.902188 2 O s - 4 0.902023 1 O s 34 0.902023 2 O s - 1 -0.314978 1 O s 31 -0.314978 2 O s - 3 -0.180895 1 O s 33 -0.180895 2 O s - 13 0.169418 1 O pz 43 -0.169418 2 O pz + 2 0.902188 1 O s 4 -0.902023 1 O s + 32 0.902188 2 O s 34 -0.902023 2 O s + 1 0.314978 1 O s 31 0.314978 2 O s + 3 0.180895 1 O s 33 0.180895 2 O s + 13 -0.169419 1 O pz 43 0.169419 2 O pz Vector 18 Occ=0.000000D+00 E= 1.199763D+00 Symmetry=a2u - MO Center= 1.7D-17, 5.1D-18, 1.3D-14, r^2= 2.2D+00 + MO Center= -1.1D-15, -8.2D-16, -7.8D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -5.372334 2 O s 4 5.372334 1 O s - 43 2.405286 2 O pz 13 2.405286 1 O pz - 32 1.093905 2 O s 2 -1.093905 1 O s - 10 0.481132 1 O pz 40 0.481132 2 O pz - 1 -0.393415 1 O s 31 0.393415 2 O s + 4 5.372331 1 O s 34 -5.372331 2 O s + 13 2.405285 1 O pz 43 2.405285 2 O pz + 2 -1.093905 1 O s 32 1.093905 2 O s + 10 0.481131 1 O pz 40 0.481131 2 O pz + 1 -0.393416 1 O s 31 0.393416 2 O s Vector 19 Occ=0.000000D+00 E= 1.201134D+00 Symmetry=b2g - MO Center= -3.2D-16, -3.5D-16, -5.2D-17, r^2= 1.1D+00 + MO Center= 1.8D-16, -3.5D-16, 1.0D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.647425 1 O d -2 49 -0.647425 2 O d -2 + 19 0.647425 1 O d -2 49 0.647425 2 O d -2 + + Vector 20 Occ=0.000000D+00 E= 1.201134D+00 Symmetry=b1g + MO Center= -1.3D-16, 1.3D-16, 1.3D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.647425 1 O d 2 53 0.647425 2 O d 2 + + Vector 21 Occ=0.000000D+00 E= 1.285645D+00 Symmetry=eu + MO Center= 2.4D-16, 3.1D-16, 6.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.453277 1 O d 1 52 -0.453277 2 O d 1 + 20 -0.382368 1 O d -1 50 0.382368 2 O d -1 + 8 0.099449 1 O px 38 0.099449 2 O px + 9 0.083892 1 O py 39 0.083892 2 O py + 5 0.070636 1 O px 35 0.070636 2 O px + + Vector 22 Occ=0.000000D+00 E= 1.285645D+00 Symmetry=eu + MO Center= -6.3D-17, -8.0D-17, 7.7D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.453277 1 O d -1 50 -0.453277 2 O d -1 + 22 0.382368 1 O d 1 52 -0.382368 2 O d 1 + 9 -0.099449 1 O py 39 -0.099449 2 O py + 8 0.083892 1 O px 38 0.083892 2 O px + 6 -0.070636 1 O py 36 -0.070636 2 O py + + Vector 23 Occ=0.000000D+00 E= 1.598724D+00 Symmetry=b1u + MO Center= -1.1D-16, -8.4D-17, -2.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.780619 1 O d -2 49 -0.780619 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 1.598724D+00 Symmetry=b2u + MO Center= -2.2D-16, -7.1D-17, 9.5D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.780619 1 O d 2 53 -0.780619 2 O d 2 + + Vector 25 Occ=0.000000D+00 E= 2.083659D+00 Symmetry=a1g + MO Center= -6.4D-17, -5.4D-17, 4.4D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.837101 1 O d 0 51 0.837101 2 O d 0 + 13 0.643872 1 O pz 43 -0.643872 2 O pz + 2 -0.639879 1 O s 32 -0.639879 2 O s + 10 -0.496628 1 O pz 40 0.496628 2 O pz + 4 0.318022 1 O s 34 0.318022 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.126362D+00 Symmetry=a2u + MO Center= -1.9D-15, -1.2D-15, -4.4D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.341277 1 O s 34 -4.341277 2 O s + 13 2.191789 1 O pz 43 2.191789 2 O pz + 21 1.510747 1 O d 0 51 -1.510747 2 O d 0 + 10 0.960138 1 O pz 40 0.960138 2 O pz + 7 0.252103 1 O pz 37 0.252103 2 O pz + + Vector 27 Occ=0.000000D+00 E= 2.155238D+00 Symmetry=eg + MO Center= 2.3D-16, -3.5D-16, -6.5D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.870493 1 O d -1 50 0.870493 2 O d -1 + 22 0.746965 1 O d 1 52 0.746965 2 O d 1 + 12 0.494013 1 O py 42 -0.494013 2 O py + 11 -0.423910 1 O px 41 0.423910 2 O px + 6 0.086834 1 O py 36 -0.086834 2 O py + + Vector 28 Occ=0.000000D+00 E= 2.155238D+00 Symmetry=eg + MO Center= 1.7D-15, 1.5D-15, -5.3D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.870493 1 O d 1 52 0.870493 2 O d 1 + 20 -0.746965 1 O d -1 50 -0.746965 2 O d -1 + 11 -0.494013 1 O px 41 0.494013 2 O px + 12 -0.423910 1 O py 42 0.423910 2 O py + 5 -0.086834 1 O px 35 0.086834 2 O px + + Vector 29 Occ=0.000000D+00 E= 3.382251D+00 Symmetry=eu + MO Center= 5.5D-16, 7.5D-16, -1.4D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.749809 1 O py 39 0.749809 2 O py + 8 0.649277 1 O px 38 0.649277 2 O px + 6 -0.645652 1 O py 36 -0.645652 2 O py + 5 -0.559086 1 O px 35 -0.559086 2 O px + 12 -0.277641 1 O py 42 -0.277641 2 O py + + Vector 30 Occ=0.000000D+00 E= 3.382251D+00 Symmetry=eu + MO Center= 4.8D-17, 6.1D-18, -7.0D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.749809 1 O px 38 0.749809 2 O px + 9 -0.649277 1 O py 39 -0.649277 2 O py + 5 -0.645652 1 O px 35 -0.645652 2 O px + 6 0.559086 1 O py 36 0.559086 2 O py + 11 -0.277641 1 O px 41 -0.277641 2 O px + + Vector 31 Occ=0.000000D+00 E= 3.562643D+00 Symmetry=a1g + MO Center= -5.3D-16, -6.5D-16, 5.3D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.908390 1 O pz 40 0.908390 2 O pz + 7 0.838472 1 O pz 37 -0.838472 2 O pz + 13 0.472544 1 O pz 43 -0.472544 2 O pz + 27 0.185115 1 O f 0 57 -0.185115 2 O f 0 + 4 -0.078832 1 O s 34 -0.078832 2 O s + + Vector 32 Occ=0.000000D+00 E= 3.666705D+00 Symmetry=eg + MO Center= -1.5D-18, -4.0D-17, 4.9D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.948250 1 O py 39 -0.948250 2 O py + 6 -0.728817 1 O py 36 0.728817 2 O py + 8 -0.555352 1 O px 38 0.555352 2 O px + 12 -0.433120 1 O py 42 0.433120 2 O py + 5 0.426839 1 O px 35 -0.426839 2 O px + + Vector 33 Occ=0.000000D+00 E= 3.666705D+00 Symmetry=eg + MO Center= 1.0D-17, 3.0D-18, 2.7D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.948250 1 O px 38 -0.948250 2 O px + 5 -0.728817 1 O px 35 0.728817 2 O px + 9 0.555352 1 O py 39 -0.555352 2 O py + 11 -0.433120 1 O px 41 0.433120 2 O px + 6 -0.426839 1 O py 36 0.426839 2 O py + + Vector 34 Occ=0.000000D+00 E= 4.552179D+00 Symmetry=b1g + MO Center= 3.7D-16, 3.7D-16, 2.6D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.660954 1 O f 2 59 -0.660954 2 O f 2 + 23 -0.087766 1 O d 2 53 -0.087766 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 4.552179D+00 Symmetry=b2g + MO Center= 5.3D-16, -1.2D-16, 2.0D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.660954 1 O f -2 55 -0.660954 2 O f -2 + 19 -0.087766 1 O d -2 49 -0.087766 2 O d -2 + + Vector 36 Occ=0.000000D+00 E= 4.625711D+00 Symmetry=eu + MO Center= -1.7D-16, 1.6D-16, 1.6D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.601507 1 O f 1 58 0.601507 2 O f 1 + 17 0.230326 1 O d 1 47 -0.230326 2 O d 1 + 8 0.184445 1 O px 38 0.184445 2 O px + 22 -0.176698 1 O d 1 52 0.176698 2 O d 1 + 11 -0.094597 1 O px 41 -0.094597 2 O px + + Vector 37 Occ=0.000000D+00 E= 4.625711D+00 Symmetry=eu + MO Center= -7.4D-16, -4.3D-16, 2.6D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.601507 1 O f -1 56 0.601507 2 O f -1 + 15 0.230326 1 O d -1 45 -0.230326 2 O d -1 + 9 -0.184445 1 O py 39 -0.184445 2 O py + 20 -0.176698 1 O d -1 50 0.176698 2 O d -1 + 12 0.094597 1 O py 42 0.094597 2 O py + + Vector 38 Occ=0.000000D+00 E= 4.699726D+00 Symmetry=a2u + MO Center= -5.6D-18, 5.9D-17, -5.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.296189 1 O s 34 -3.296189 2 O s + 10 2.065087 1 O pz 40 2.065087 2 O pz + 13 1.166756 1 O pz 43 1.166756 2 O pz + 21 0.973117 1 O d 0 51 -0.973117 2 O d 0 + 7 -0.828602 1 O pz 37 -0.828602 2 O pz + + Vector 39 Occ=0.000000D+00 E= 4.858124D+00 Symmetry=a1g + MO Center= 2.5D-17, 1.9D-17, 3.3D-15, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.500048 1 O f 0 57 -0.500048 2 O f 0 + 16 0.424594 1 O d 0 46 0.424594 2 O d 0 + 21 -0.238174 1 O d 0 51 -0.238174 2 O d 0 + 7 -0.215535 1 O pz 37 0.215535 2 O pz + 2 -0.182242 1 O s 32 -0.182242 2 O s + + Vector 40 Occ=0.000000D+00 E= 4.877902D+00 Symmetry=eu + MO Center= -8.9D-18, -2.8D-17, 1.8D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.667091 1 O f 3 60 0.667091 2 O f 3 + 24 0.207279 1 O f -3 54 0.207279 2 O f -3 + + Vector 41 Occ=0.000000D+00 E= 4.877902D+00 Symmetry=eu + MO Center= 1.3D-16, -3.2D-17, 2.0D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.667091 1 O f -3 54 0.667091 2 O f -3 + 30 -0.207279 1 O f 3 60 -0.207279 2 O f 3 + + Vector 42 Occ=0.000000D+00 E= 5.120872D+00 Symmetry=eg + MO Center= 2.8D-18, 1.1D-16, -1.9D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.683258 1 O f 3 60 -0.683258 2 O f 3 + 24 0.213987 1 O f -3 54 -0.213987 2 O f -3 + + Vector 43 Occ=0.000000D+00 E= 5.120872D+00 Symmetry=eg + MO Center= 7.7D-17, -7.8D-17, -2.0D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.683258 1 O f -3 54 -0.683258 2 O f -3 + 30 -0.213987 1 O f 3 60 0.213987 2 O f 3 + + Vector 44 Occ=0.000000D+00 E= 5.660736D+00 Symmetry=b2u + MO Center= 5.1D-17, -3.3D-17, -7.2D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.711119 1 O f 2 59 0.711119 2 O f 2 + 18 0.301499 1 O d 2 48 -0.301499 2 O d 2 + 23 -0.053866 1 O d 2 53 0.053866 2 O d 2 + + Vector 45 Occ=0.000000D+00 E= 5.660736D+00 Symmetry=b1u + MO Center= -1.9D-16, -1.3D-16, 1.1D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.711119 1 O f -2 55 0.711119 2 O f -2 + 14 0.301499 1 O d -2 44 -0.301499 2 O d -2 + 19 -0.053866 1 O d -2 49 0.053866 2 O d -2 + + Vector 46 Occ=0.000000D+00 E= 5.748123D+00 Symmetry=a2u + MO Center= 2.9D-18, 5.2D-18, -5.6D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.958383 1 O s 34 -3.958383 2 O s + 10 1.923618 1 O pz 40 1.923618 2 O pz + 13 1.629220 1 O pz 43 1.629220 2 O pz + 21 1.426483 1 O d 0 51 -1.426483 2 O d 0 + 27 0.772601 1 O f 0 57 0.772601 2 O f 0 + + Vector 47 Occ=0.000000D+00 E= 5.985947D+00 Symmetry=b1g + MO Center= 2.2D-18, -6.3D-18, 2.2D-14, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.817598 1 O d 2 48 0.817598 2 O d 2 + 23 -0.379188 1 O d 2 53 -0.379188 2 O d 2 + + Vector 48 Occ=0.000000D+00 E= 5.985947D+00 Symmetry=b2g + MO Center= -1.1D-17, -4.2D-18, 2.4D-14, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.817598 1 O d -2 44 0.817598 2 O d -2 + 19 -0.379188 1 O d -2 49 -0.379188 2 O d -2 + + Vector 49 Occ=0.000000D+00 E= 6.207444D+00 Symmetry=b2u + MO Center= -8.2D-17, 5.5D-17, -2.4D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.777958 1 O d 2 48 -0.777958 2 O d 2 + 23 -0.512814 1 O d 2 53 0.512814 2 O d 2 + 29 -0.323668 1 O f 2 59 -0.323668 2 O f 2 + + Vector 50 Occ=0.000000D+00 E= 6.207444D+00 Symmetry=b1u + MO Center= -3.6D-16, -4.6D-16, -2.6D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.777958 1 O d -2 44 -0.777958 2 O d -2 + 19 -0.512814 1 O d -2 49 0.512814 2 O d -2 + 25 -0.323668 1 O f -2 55 -0.323668 2 O f -2 + + Vector 51 Occ=0.000000D+00 E= 6.257517D+00 Symmetry=eg + MO Center= 3.5D-16, 4.3D-16, 3.6D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.656007 1 O d 1 47 0.656007 2 O d 1 + 15 -0.512777 1 O d -1 45 -0.512777 2 O d -1 + 22 -0.494485 1 O d 1 52 -0.494485 2 O d 1 + 20 0.386521 1 O d -1 50 0.386521 2 O d -1 + 11 0.194503 1 O px 41 -0.194503 2 O px + + Vector 52 Occ=0.000000D+00 E= 6.257517D+00 Symmetry=eg + MO Center= -2.6D-17, 9.0D-17, 3.9D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.656007 1 O d -1 45 0.656007 2 O d -1 + 17 0.512777 1 O d 1 47 0.512777 2 O d 1 + 20 -0.494485 1 O d -1 50 -0.494485 2 O d -1 + 22 -0.386521 1 O d 1 52 -0.386521 2 O d 1 + 12 -0.194503 1 O py 42 0.194503 2 O py + + Vector 53 Occ=0.000000D+00 E= 6.363618D+00 Symmetry=eu + MO Center= 3.6D-17, 4.3D-17, -3.6D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.673946 1 O d -1 45 -0.673946 2 O d -1 + 17 0.447001 1 O d 1 47 -0.447001 2 O d 1 + 20 -0.318207 1 O d -1 50 0.318207 2 O d -1 + 22 -0.211053 1 O d 1 52 0.211053 2 O d 1 + 26 -0.174307 1 O f -1 56 -0.174307 2 O f -1 + + Vector 54 Occ=0.000000D+00 E= 6.363618D+00 Symmetry=eu + MO Center= 3.4D-17, 5.7D-17, -3.7D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.673946 1 O d 1 47 -0.673946 2 O d 1 + 15 -0.447001 1 O d -1 45 0.447001 2 O d -1 + 22 -0.318207 1 O d 1 52 0.318207 2 O d 1 + 20 0.211053 1 O d -1 50 -0.211053 2 O d -1 + 28 -0.174307 1 O f 1 58 -0.174307 2 O f 1 + + Vector 55 Occ=0.000000D+00 E= 6.627906D+00 Symmetry=a2u + MO Center= -3.2D-17, -3.4D-17, 2.1D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.811726 1 O s 32 -0.811726 2 O s + 16 -0.716020 1 O d 0 46 0.716020 2 O d 0 + 3 -0.661778 1 O s 33 0.661778 2 O s + 1 0.653168 1 O s 31 -0.653168 2 O s + 4 -0.472081 1 O s 34 0.472081 2 O s + + Vector 56 Occ=0.000000D+00 E= 6.910326D+00 Symmetry=a1g + MO Center= 3.0D-19, -7.6D-19, -2.5D-14, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.830879 1 O s 32 1.830879 2 O s + 3 -1.602643 1 O s 33 -1.602643 2 O s + 1 1.482323 1 O s 31 1.482323 2 O s + 4 -0.674925 1 O s 34 -0.674925 2 O s + 16 -0.246455 1 O d 0 46 -0.246455 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.170085D+00 Symmetry=eg + MO Center= 1.7D-16, 7.6D-17, -3.5D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.871103 1 O f 1 58 -0.871103 2 O f 1 + 22 0.826852 1 O d 1 52 0.826852 2 O d 1 + 8 -0.567040 1 O px 38 0.567040 2 O px + 26 0.488693 1 O f -1 56 -0.488693 2 O f -1 + 20 0.463868 1 O d -1 50 0.463868 2 O d -1 + + Vector 58 Occ=0.000000D+00 E= 7.170085D+00 Symmetry=eg + MO Center= 8.0D-17, 7.8D-17, -3.9D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.871103 1 O f -1 56 -0.871103 2 O f -1 + 20 0.826852 1 O d -1 50 0.826852 2 O d -1 + 9 0.567040 1 O py 39 -0.567040 2 O py + 28 -0.488693 1 O f 1 58 0.488693 2 O f 1 + 22 -0.463868 1 O d 1 52 -0.463868 2 O d 1 + + Vector 59 Occ=0.000000D+00 E= 7.545883D+00 Symmetry=a1g + MO Center= -4.7D-18, 1.9D-18, 1.5D-15, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.335752 1 O s 32 1.335752 2 O s + 1 0.864532 1 O s 31 0.864532 2 O s + 21 -0.803702 1 O d 0 51 -0.803702 2 O d 0 + 16 0.788678 1 O d 0 46 0.788678 2 O d 0 + 4 -0.563310 1 O s 34 -0.563310 2 O s + + Vector 60 Occ=0.000000D+00 E= 1.215054D+01 Symmetry=a2u + MO Center= 2.9D-19, 5.6D-20, 1.0D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.410169 1 O s 32 -3.410169 2 O s + 10 2.924062 1 O pz 40 2.924062 2 O pz + 1 2.270994 1 O s 31 -2.270994 2 O s + 3 -2.001034 1 O s 33 2.001034 2 O s + 21 1.556172 1 O d 0 51 -1.556172 2 O d 0 DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.925977D+01 Symmetry=a1g - MO Center= 4.5D-21, 5.0D-21, 6.0D-12, r^2= 3.8D-01 + MO Center= 5.0D-37, 3.7D-37, 1.3D-16, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.687460 2 O s 1 -0.687460 1 O s + 1 0.687460 1 O s 31 0.687460 2 O s + 3 0.035234 1 O s 33 0.035234 2 O s Vector 2 Occ=1.000000D+00 E=-1.925943D+01 Symmetry=a2u - MO Center= 4.5D-19, 2.1D-18, -6.0D-12, r^2= 3.8D-01 + MO Center= 1.7D-36, 2.3D-36, -1.1D-16, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.686662 1 O s 31 0.686662 2 O s + 1 0.686662 1 O s 31 -0.686662 2 O s + 3 0.035514 1 O s 33 -0.035514 2 O s Vector 3 Occ=1.000000D+00 E=-1.254939D+00 Symmetry=a1g - MO Center= 4.0D-33, 2.8D-33, -5.9D-17, r^2= 4.5D-01 + MO Center= 3.5D-33, 1.6D-33, 9.9D-17, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.347475 1 O s 32 0.347475 2 O s 4 0.155149 1 O s 34 0.155149 2 O s + 10 0.122867 1 O pz 40 -0.122867 2 O pz + 7 0.105001 1 O pz 37 -0.105001 2 O pz + 3 0.098457 1 O s 33 0.098457 2 O s Vector 4 Occ=1.000000D+00 E=-7.528243D-01 Symmetry=a2u - MO Center= -4.9D-18, 5.8D-19, -4.3D-16, r^2= 1.1D+00 + MO Center= 2.8D-33, -1.0D-32, 4.0D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.397646 1 O s 32 0.397646 2 O s - 34 0.327471 2 O s 4 -0.327471 1 O s + 2 0.397646 1 O s 32 -0.397646 2 O s + 4 0.327471 1 O s 34 -0.327471 2 O s + 3 0.119258 1 O s 33 -0.119258 2 O s + 10 -0.085848 1 O pz 40 -0.085848 2 O pz + 7 -0.082940 1 O pz 37 -0.082940 2 O pz - Vector 5 Occ=1.000000D+00 E=-5.157169D-01 Symmetry=a1g - MO Center= 2.6D-16, -1.8D-16, -2.9D-16, r^2= 1.2D+00 + Vector 5 Occ=1.000000D+00 E=-5.157168D-01 Symmetry=a1g + MO Center= -4.6D-16, -1.5D-15, 4.1D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.303478 1 O pz 40 -0.303478 2 O pz 7 0.262104 1 O pz 37 -0.262104 2 O pz - 34 -0.243166 2 O s 4 -0.243166 1 O s + 4 -0.243166 1 O s 34 -0.243166 2 O s 13 0.168523 1 O pz 43 -0.168523 2 O pz + 2 -0.125573 1 O s 32 -0.125573 2 O s - Vector 6 Occ=1.000000D+00 E=-4.669632D-01 Symmetry=eu - MO Center= -2.3D-16, -2.1D-16, -2.2D-15, r^2= 8.7D-01 + Vector 6 Occ=1.000000D+00 E=-4.669631D-01 Symmetry=eu + MO Center= 5.7D-16, -1.5D-17, 1.2D-15, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.237422 2 O py 9 0.237422 1 O py - 36 0.198510 2 O py 6 0.198510 1 O py - 8 0.184825 1 O px 38 0.184825 2 O px - 42 0.167737 2 O py 12 0.167737 1 O py - 5 0.154533 1 O px 35 0.154533 2 O px + 8 0.300825 1 O px 38 0.300825 2 O px + 5 0.251522 1 O px 35 0.251522 2 O px + 11 0.212532 1 O px 41 0.212532 2 O px + 22 -0.033353 1 O d 1 52 0.033353 2 O d 1 - Vector 7 Occ=1.000000D+00 E=-4.669632D-01 Symmetry=eu - MO Center= -2.6D-16, 2.0D-16, 2.7D-17, r^2= 8.7D-01 + Vector 7 Occ=1.000000D+00 E=-4.669631D-01 Symmetry=eu + MO Center= -7.9D-17, 1.8D-15, 7.4D-15, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.237422 1 O px 38 0.237422 2 O px - 35 0.198510 2 O px 5 0.198510 1 O px - 9 -0.184825 1 O py 39 -0.184825 2 O py - 11 0.167737 1 O px 41 0.167737 2 O px - 6 -0.154533 1 O py 36 -0.154533 2 O py + 9 0.300825 1 O py 39 0.300825 2 O py + 6 0.251522 1 O py 36 0.251522 2 O py + 12 0.212532 1 O py 42 0.212532 2 O py + 20 0.033353 1 O d -1 50 -0.033353 2 O d -1 - Vector 8 Occ=0.000000D+00 E=-1.174648D-01 Symmetry=eg - MO Center= -2.2D-16, -2.4D-16, 8.8D-17, r^2= 1.1D+00 + Vector 8 Occ=0.000000D+00 E=-1.174649D-01 Symmetry=eg + MO Center= 7.4D-31, 7.4D-32, -1.9D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.360640 1 O py 42 0.360640 2 O py - 39 0.308416 2 O py 9 -0.308416 1 O py - 6 -0.262736 1 O py 36 0.262736 2 O py - 41 0.173191 2 O px 11 -0.173191 1 O px + 11 0.399099 1 O px 41 -0.399099 2 O px + 8 0.341306 1 O px 38 -0.341306 2 O px + 5 0.290754 1 O px 35 -0.290754 2 O px + 12 -0.027858 1 O py 42 0.027858 2 O py - Vector 9 Occ=0.000000D+00 E=-1.174648D-01 Symmetry=eg - MO Center= 9.5D-16, 4.4D-16, 2.0D-15, r^2= 1.1D+00 + Vector 9 Occ=0.000000D+00 E=-1.174649D-01 Symmetry=eg + MO Center= -4.7D-30, 5.6D-30, -6.9D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -0.360640 2 O px 11 0.360640 1 O px - 38 -0.308416 2 O px 8 0.308416 1 O px - 35 -0.262736 2 O px 5 0.262736 1 O px - 12 -0.173191 1 O py 42 0.173191 2 O py + 12 0.399099 1 O py 42 -0.399099 2 O py + 9 0.341306 1 O py 39 -0.341306 2 O py + 6 0.290754 1 O py 36 -0.290754 2 O py + 11 0.027858 1 O px 41 -0.027858 2 O px - Vector 10 Occ=0.000000D+00 E= 2.191626D-01 Symmetry=a2u - MO Center= -1.0D-17, -8.9D-18, 9.6D-18, r^2= 1.9D+00 + Vector 10 Occ=0.000000D+00 E= 2.191623D-01 Symmetry=a2u + MO Center= -4.3D-31, -3.7D-32, -7.6D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.695869 2 O s 4 1.695869 1 O s - 43 1.370590 2 O pz 13 1.370590 1 O pz + 4 1.695866 1 O s 34 -1.695866 2 O s + 13 1.370589 1 O pz 43 1.370589 2 O pz 10 0.348842 1 O pz 40 0.348842 2 O pz 2 0.247033 1 O s 32 -0.247033 2 O s - 37 0.234278 2 O pz 7 0.234278 1 O pz + 7 0.234279 1 O pz 37 0.234279 2 O pz - Vector 11 Occ=0.000000D+00 E= 5.131339D-01 Symmetry=a2u - MO Center= 6.6D-17, 1.4D-16, 8.6D-15, r^2= 2.6D+00 + Vector 11 Occ=0.000000D+00 E= 5.131338D-01 Symmetry=a2u + MO Center= 4.3D-31, -6.4D-31, -3.0D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -1.984347 1 O s 34 1.984347 2 O s - 43 -1.767652 2 O pz 13 -1.767652 1 O pz - 40 0.332147 2 O pz 10 0.332147 1 O pz - 37 0.310312 2 O pz 7 0.310312 1 O pz - 51 0.283335 2 O d 0 21 -0.283335 1 O d 0 + 4 1.984347 1 O s 34 -1.984347 2 O s + 13 1.767653 1 O pz 43 1.767653 2 O pz + 10 -0.332147 1 O pz 40 -0.332147 2 O pz + 7 -0.310312 1 O pz 37 -0.310312 2 O pz + 21 0.283335 1 O d 0 51 -0.283335 2 O d 0 Vector 12 Occ=0.000000D+00 E= 5.314279D-01 Symmetry=eu - MO Center= -1.5D-15, 2.6D-15, 2.5D-15, r^2= 2.1D+00 + MO Center= 1.4D-16, 1.3D-16, 1.0D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.563639 2 O py 12 0.563639 1 O py - 9 -0.420485 1 O py 39 -0.420485 2 O py - 41 -0.412189 2 O px 11 -0.412189 1 O px - 38 0.307501 2 O px 8 0.307501 1 O px - 36 -0.151840 2 O py 6 -0.151840 1 O py + 12 0.558745 1 O py 42 0.558745 2 O py + 9 -0.416833 1 O py 11 -0.418801 1 O px + 39 -0.416833 2 O py 41 -0.418801 2 O px + 8 0.312433 1 O px 38 0.312433 2 O px + 6 -0.150522 1 O py 36 -0.150522 2 O py Vector 13 Occ=0.000000D+00 E= 5.314279D-01 Symmetry=eu - MO Center= 7.7D-17, -9.8D-17, 8.6D-16, r^2= 2.1D+00 + MO Center= -1.5D-16, 4.6D-17, -1.1D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.563639 2 O px 11 0.563639 1 O px - 38 -0.420485 2 O px 8 -0.420485 1 O px - 12 0.412189 1 O py 42 0.412189 2 O py - 39 -0.307501 2 O py 9 -0.307501 1 O py - 35 -0.151840 2 O px 5 -0.151840 1 O px + 11 0.558745 1 O px 41 0.558745 2 O px + 8 -0.416833 1 O px 12 0.418801 1 O py + 38 -0.416833 2 O px 42 0.418801 2 O py + 9 -0.312433 1 O py 39 -0.312433 2 O py + 5 -0.150522 1 O px 35 -0.150522 2 O px Vector 14 Occ=0.000000D+00 E= 5.577443D-01 Symmetry=a1g - MO Center= 1.1D-16, -9.4D-17, -1.9D-15, r^2= 2.9D+00 + MO Center= 1.0D-17, -4.6D-17, 1.3D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.007413 1 O pz 43 1.007413 2 O pz - 40 -0.467234 2 O pz 10 0.467234 1 O pz - 34 0.353987 2 O s 4 0.353987 1 O s + 13 1.007413 1 O pz 43 -1.007413 2 O pz + 10 -0.467234 1 O pz 40 0.467234 2 O pz + 4 -0.353988 1 O s 34 -0.353988 2 O s + 7 -0.131256 1 O pz 37 0.131256 2 O pz + 2 0.056958 1 O s 32 0.056958 2 O s Vector 15 Occ=0.000000D+00 E= 6.538273D-01 Symmetry=eg - MO Center= -4.0D-18, 4.7D-18, -2.7D-15, r^2= 2.6D+00 + MO Center= 4.0D-17, -3.0D-17, -1.0D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.961718 2 O py 12 -0.961718 1 O py - 11 0.836126 1 O px 41 -0.836126 2 O px - 39 -0.389672 2 O py 9 0.389672 1 O py - 8 -0.338784 1 O px 38 0.338784 2 O px + 12 -0.937628 1 O py 42 0.937628 2 O py + 11 0.863054 1 O px 41 -0.863054 2 O px + 9 0.379911 1 O py 39 -0.379911 2 O py + 8 -0.349695 1 O px 38 0.349695 2 O px + 6 0.144470 1 O py 36 -0.144470 2 O py Vector 16 Occ=0.000000D+00 E= 6.538273D-01 Symmetry=eg - MO Center= -4.9D-16, -5.6D-16, 2.8D-16, r^2= 2.6D+00 + MO Center= -1.5D-16, -3.3D-16, -3.1D-17, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -0.961718 2 O px 11 0.961718 1 O px - 12 0.836126 1 O py 42 -0.836126 2 O py - 38 0.389672 2 O px 8 -0.389672 1 O px - 9 -0.338784 1 O py 39 0.338784 2 O py + 11 0.937628 1 O px 41 -0.937628 2 O px + 12 0.863054 1 O py 42 -0.863054 2 O py + 8 -0.379911 1 O px 38 0.379911 2 O px + 9 -0.349695 1 O py 39 0.349695 2 O py + 5 -0.144470 1 O px 35 0.144470 2 O px Vector 17 Occ=0.000000D+00 E= 6.793966D-01 Symmetry=a1g - MO Center= -4.6D-17, 8.5D-17, -1.2D-14, r^2= 1.5D+00 + MO Center= 7.9D-16, 7.1D-16, -5.3D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -0.936398 1 O s 34 -0.936398 2 O s 2 0.921339 1 O s 32 0.921339 2 O s 1 0.321553 1 O s 31 0.321553 2 O s 3 0.177483 1 O s 33 0.177483 2 O s + 21 0.138487 1 O d 0 51 0.138487 2 O d 0 Vector 18 Occ=0.000000D+00 E= 1.232937D+00 Symmetry=a2u - MO Center= 3.2D-17, 6.7D-17, 5.6D-15, r^2= 2.2D+00 + MO Center= 2.5D-16, 3.2D-16, 8.6D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -5.387928 2 O s 4 5.387928 1 O s - 43 2.399422 2 O pz 13 2.399422 1 O pz - 32 1.104737 2 O s 2 -1.104737 1 O s - 10 0.496049 1 O pz 40 0.496049 2 O pz - 31 0.397477 2 O s 1 -0.397477 1 O s + 4 5.387924 1 O s 34 -5.387924 2 O s + 13 2.399421 1 O pz 43 2.399421 2 O pz + 2 -1.104737 1 O s 32 1.104737 2 O s + 10 0.496048 1 O pz 40 0.496048 2 O pz + 1 -0.397477 1 O s 31 0.397477 2 O s Vector 19 Occ=0.000000D+00 E= 1.243477D+00 Symmetry=b2g - MO Center= 2.1D-15, -1.3D-15, -3.3D-16, r^2= 1.1D+00 + MO Center= -1.0D-16, -1.3D-16, -2.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.649624 1 O d -2 49 -0.649624 2 O d -2 + 19 0.649624 1 O d -2 49 0.649624 2 O d -2 + + Vector 20 Occ=0.000000D+00 E= 1.243477D+00 Symmetry=b1g + MO Center= -1.4D-16, -5.0D-16, 6.5D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.649624 1 O d 2 53 0.649624 2 O d 2 + + Vector 21 Occ=0.000000D+00 E= 1.315610D+00 Symmetry=eu + MO Center= -7.0D-16, -6.7D-16, 5.2D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.455990 1 O d 1 52 -0.455990 2 O d 1 + 20 -0.380019 1 O d -1 50 0.380019 2 O d -1 + 8 0.111102 1 O px 38 0.111102 2 O px + 9 0.092592 1 O py 39 0.092592 2 O py + 5 0.076233 1 O px 35 0.076233 2 O px + + Vector 22 Occ=0.000000D+00 E= 1.315610D+00 Symmetry=eu + MO Center= -6.1D-17, -6.3D-17, 7.5D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.455990 1 O d -1 50 -0.455990 2 O d -1 + 22 0.380019 1 O d 1 52 -0.380019 2 O d 1 + 9 -0.111102 1 O py 39 -0.111102 2 O py + 8 0.092592 1 O px 38 0.092592 2 O px + 6 -0.076233 1 O py 36 -0.076233 2 O py + + Vector 23 Occ=0.000000D+00 E= 1.660252D+00 Symmetry=b1u + MO Center= -1.5D-16, -4.2D-16, 3.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.784295 1 O d -2 49 -0.784295 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 1.660252D+00 Symmetry=b2u + MO Center= 1.1D-16, 1.2D-16, 3.9D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.784295 1 O d 2 53 -0.784295 2 O d 2 + + Vector 25 Occ=0.000000D+00 E= 2.114983D+00 Symmetry=a1g + MO Center= -2.1D-17, -1.8D-17, 5.7D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.840822 1 O d 0 51 0.840822 2 O d 0 + 2 -0.653377 1 O s 32 -0.653377 2 O s + 13 0.641449 1 O pz 43 -0.641449 2 O pz + 10 -0.496846 1 O pz 40 0.496846 2 O pz + 4 0.322001 1 O s 34 0.322001 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.145813D+00 Symmetry=a2u + MO Center= -1.5D-15, -1.0D-15, -5.7D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.297372 1 O s 34 -4.297372 2 O s + 13 2.170059 1 O pz 43 2.170059 2 O pz + 21 1.509923 1 O d 0 51 -1.509923 2 O d 0 + 10 0.961218 1 O pz 40 0.961218 2 O pz + 7 0.254319 1 O pz 37 0.254319 2 O pz + + Vector 27 Occ=0.000000D+00 E= 2.191509D+00 Symmetry=eg + MO Center= 1.3D-15, 1.1D-15, -4.7D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.877077 1 O d 1 52 0.877077 2 O d 1 + 20 -0.746036 1 O d -1 50 -0.746036 2 O d -1 + 11 -0.488132 1 O px 41 0.488132 2 O px + 12 -0.415202 1 O py 42 0.415202 2 O py + 5 -0.085686 1 O px 35 0.085686 2 O px + + Vector 28 Occ=0.000000D+00 E= 2.191509D+00 Symmetry=eg + MO Center= 5.0D-17, -2.3D-16, -6.5D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.877077 1 O d -1 50 0.877077 2 O d -1 + 22 0.746036 1 O d 1 52 0.746036 2 O d 1 + 12 0.488132 1 O py 42 -0.488132 2 O py + 11 -0.415202 1 O px 41 0.415202 2 O px + 6 0.085686 1 O py 36 -0.085686 2 O py + + Vector 29 Occ=0.000000D+00 E= 3.457679D+00 Symmetry=eu + MO Center= 9.2D-16, 1.1D-15, 1.3D-15, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.752002 1 O py 39 0.752002 2 O py + 6 -0.657597 1 O py 36 -0.657597 2 O py + 8 0.630488 1 O px 38 0.630488 2 O px + 5 -0.551337 1 O px 35 -0.551337 2 O px + 12 -0.275892 1 O py 42 -0.275892 2 O py + + Vector 30 Occ=0.000000D+00 E= 3.457679D+00 Symmetry=eu + MO Center= -1.9D-17, 1.6D-17, 3.0D-15, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.752002 1 O px 38 0.752002 2 O px + 5 -0.657597 1 O px 35 -0.657597 2 O px + 9 -0.630488 1 O py 39 -0.630488 2 O py + 6 0.551337 1 O py 36 0.551337 2 O py + 11 -0.275892 1 O px 41 -0.275892 2 O px + + Vector 31 Occ=0.000000D+00 E= 3.584289D+00 Symmetry=a1g + MO Center= -8.9D-16, -1.1D-15, -8.4D-16, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.905915 1 O pz 40 0.905915 2 O pz + 7 0.838895 1 O pz 37 -0.838895 2 O pz + 13 0.468879 1 O pz 43 -0.468879 2 O pz + 27 0.184604 1 O f 0 57 -0.184604 2 O f 0 + 4 -0.078435 1 O s 34 -0.078435 2 O s + + Vector 32 Occ=0.000000D+00 E= 3.743695D+00 Symmetry=eg + MO Center= 1.5D-16, 3.4D-16, -1.2D-15, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.944649 1 O px 38 -0.944649 2 O px + 5 -0.733921 1 O px 35 0.733921 2 O px + 9 0.548301 1 O py 39 -0.548301 2 O py + 11 -0.429565 1 O px 41 0.429565 2 O px + 6 -0.425989 1 O py 36 0.425989 2 O py + + Vector 33 Occ=0.000000D+00 E= 3.743695D+00 Symmetry=eg + MO Center= 2.9D-17, -1.9D-17, -4.1D-15, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.944649 1 O py 39 -0.944649 2 O py + 6 -0.733921 1 O py 36 0.733921 2 O py + 8 -0.548301 1 O px 38 0.548301 2 O px + 12 -0.429565 1 O py 42 0.429565 2 O py + 5 0.425989 1 O px 35 -0.425989 2 O px + + Vector 34 Occ=0.000000D+00 E= 4.593322D+00 Symmetry=b1g + MO Center= 3.6D-17, 9.0D-17, 1.1D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.660937 1 O f 2 59 -0.660937 2 O f 2 + 23 -0.091805 1 O d 2 53 -0.091805 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 4.593322D+00 Symmetry=b2g + MO Center= 5.8D-17, 1.9D-17, -1.1D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.660937 1 O f -2 55 -0.660937 2 O f -2 + 19 -0.091805 1 O d -2 49 -0.091805 2 O d -2 + + Vector 36 Occ=0.000000D+00 E= 4.658803D+00 Symmetry=eu + MO Center= 4.7D-17, 1.0D-17, 1.8D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.591421 1 O f 1 58 0.591421 2 O f 1 + 17 0.224431 1 O d 1 47 -0.224431 2 O d 1 + 8 0.191379 1 O px 38 0.191379 2 O px + 22 -0.171741 1 O d 1 52 0.171741 2 O d 1 + 26 -0.123904 1 O f -1 56 -0.123904 2 O f -1 + + Vector 37 Occ=0.000000D+00 E= 4.658803D+00 Symmetry=eu + MO Center= -5.1D-18, 5.7D-18, 2.1D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.591421 1 O f -1 56 0.591421 2 O f -1 + 15 0.224431 1 O d -1 45 -0.224431 2 O d -1 + 9 -0.191379 1 O py 39 -0.191379 2 O py + 20 -0.171741 1 O d -1 50 0.171741 2 O d -1 + 28 0.123904 1 O f 1 58 0.123904 2 O f 1 + + Vector 38 Occ=0.000000D+00 E= 4.735206D+00 Symmetry=a2u + MO Center= 2.2D-17, -2.1D-17, 3.2D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.285874 1 O s 34 -3.285874 2 O s + 10 2.069216 1 O pz 40 2.069216 2 O pz + 13 1.162641 1 O pz 43 1.162641 2 O pz + 21 0.974153 1 O d 0 51 -0.974153 2 O d 0 + 7 -0.828274 1 O pz 37 -0.828274 2 O pz + + Vector 39 Occ=0.000000D+00 E= 4.891095D+00 Symmetry=a1g + MO Center= 2.5D-17, 2.0D-17, 2.7D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.500790 1 O f 0 57 -0.500790 2 O f 0 + 16 0.422779 1 O d 0 46 0.422779 2 O d 0 + 21 -0.230612 1 O d 0 51 -0.230612 2 O d 0 + 7 -0.216773 1 O pz 37 0.216773 2 O pz + 2 -0.206201 1 O s 32 -0.206201 2 O s + + Vector 40 Occ=0.000000D+00 E= 4.949469D+00 Symmetry=eu + MO Center= -1.4D-17, -9.1D-18, 1.2D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.668066 1 O f 3 60 0.668066 2 O f 3 + 24 0.204116 1 O f -3 54 0.204116 2 O f -3 + + Vector 41 Occ=0.000000D+00 E= 4.949469D+00 Symmetry=eu + MO Center= -3.3D-17, -1.2D-16, 1.9D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.668066 1 O f -3 54 0.668066 2 O f -3 + 30 -0.204116 1 O f 3 60 -0.204116 2 O f 3 + + Vector 42 Occ=0.000000D+00 E= 5.196524D+00 Symmetry=eg + MO Center= -1.4D-17, 7.7D-17, -1.9D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.684532 1 O f -3 54 -0.684532 2 O f -3 + 30 -0.209877 1 O f 3 60 0.209877 2 O f 3 + + Vector 43 Occ=0.000000D+00 E= 5.196524D+00 Symmetry=eg + MO Center= -1.2D-16, -2.2D-17, -1.2D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.684532 1 O f 3 60 -0.684532 2 O f 3 + 24 0.209877 1 O f -3 54 -0.209877 2 O f -3 + + Vector 44 Occ=0.000000D+00 E= 5.719675D+00 Symmetry=b2u + MO Center= 6.1D-17, -5.1D-17, 1.2D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.722559 1 O f 2 59 0.722559 2 O f 2 + 18 0.272591 1 O d 2 48 -0.272591 2 O d 2 + 23 -0.033596 1 O d 2 53 0.033596 2 O d 2 + + Vector 45 Occ=0.000000D+00 E= 5.719675D+00 Symmetry=b1u + MO Center= -1.3D-18, 1.1D-16, 8.3D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.722559 1 O f -2 55 0.722559 2 O f -2 + 14 0.272590 1 O d -2 44 -0.272590 2 O d -2 + 19 -0.033596 1 O d -2 49 0.033596 2 O d -2 + + Vector 46 Occ=0.000000D+00 E= 5.790796D+00 Symmetry=a2u + MO Center= 2.7D-19, 1.6D-17, 1.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.942324 1 O s 34 -3.942324 2 O s + 10 1.930527 1 O pz 40 1.930527 2 O pz + 13 1.621774 1 O pz 43 1.621774 2 O pz + 21 1.426368 1 O d 0 51 -1.426368 2 O d 0 + 27 0.777583 1 O f 0 57 0.777583 2 O f 0 + + Vector 47 Occ=0.000000D+00 E= 6.096837D+00 Symmetry=b1g + MO Center= 4.9D-17, 1.4D-16, 2.1D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.817566 1 O d 2 48 0.817566 2 O d 2 + 23 -0.374441 1 O d 2 53 -0.374441 2 O d 2 + + Vector 48 Occ=0.000000D+00 E= 6.096837D+00 Symmetry=b2g + MO Center= -6.4D-17, -4.0D-17, 1.2D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.817566 1 O d -2 44 0.817566 2 O d -2 + 19 -0.374441 1 O d -2 49 -0.374441 2 O d -2 + + Vector 49 Occ=0.000000D+00 E= 6.310225D+00 Symmetry=b2u + MO Center= -2.6D-16, -1.9D-16, -2.2D-14, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.788557 1 O d 2 48 -0.788557 2 O d 2 + 23 -0.508919 1 O d 2 53 0.508919 2 O d 2 + 29 -0.297286 1 O f 2 59 -0.297286 2 O f 2 + + Vector 50 Occ=0.000000D+00 E= 6.310225D+00 Symmetry=b1u + MO Center= -8.8D-16, -1.8D-15, -1.3D-14, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.788557 1 O d -2 44 -0.788557 2 O d -2 + 19 -0.508919 1 O d -2 49 0.508919 2 O d -2 + 25 -0.297286 1 O f -2 55 -0.297286 2 O f -2 + + Vector 51 Occ=0.000000D+00 E= 6.318913D+00 Symmetry=eg + MO Center= -1.2D-16, 4.8D-16, 2.3D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.657041 1 O d -1 45 0.657041 2 O d -1 + 17 0.510896 1 O d 1 47 0.510896 2 O d 1 + 20 -0.490596 1 O d -1 50 -0.490596 2 O d -1 + 22 -0.381473 1 O d 1 52 -0.381473 2 O d 1 + 12 -0.192725 1 O py 42 0.192725 2 O py + + Vector 52 Occ=0.000000D+00 E= 6.318913D+00 Symmetry=eg + MO Center= 1.3D-15, 1.5D-15, 4.0D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.657041 1 O d 1 47 0.657041 2 O d 1 + 15 -0.510896 1 O d -1 45 -0.510896 2 O d -1 + 22 -0.490596 1 O d 1 52 -0.490596 2 O d 1 + 20 0.381473 1 O d -1 50 0.381473 2 O d -1 + 11 0.192725 1 O px 41 -0.192725 2 O px + + Vector 53 Occ=0.000000D+00 E= 6.421574D+00 Symmetry=eu + MO Center= 7.8D-17, 9.1D-17, -3.8D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.674171 1 O d 1 47 -0.674171 2 O d 1 + 15 -0.447813 1 O d -1 45 0.447813 2 O d -1 + 22 -0.316416 1 O d 1 52 0.316416 2 O d 1 + 20 0.210177 1 O d -1 50 -0.210177 2 O d -1 + 28 -0.173036 1 O f 1 58 -0.173036 2 O f 1 + + Vector 54 Occ=0.000000D+00 E= 6.421574D+00 Symmetry=eu + MO Center= 2.3D-17, -1.5D-17, -2.4D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.674171 1 O d -1 45 -0.674171 2 O d -1 + 17 0.447813 1 O d 1 47 -0.447813 2 O d 1 + 20 -0.316416 1 O d -1 50 0.316416 2 O d -1 + 22 -0.210177 1 O d 1 52 0.210177 2 O d 1 + 26 -0.173036 1 O f -1 56 -0.173036 2 O f -1 + + Vector 55 Occ=0.000000D+00 E= 6.659504D+00 Symmetry=a2u + MO Center= -3.4D-17, -1.0D-17, -1.8D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.815317 1 O s 32 -0.815317 2 O s + 16 -0.719570 1 O d 0 46 0.719570 2 O d 0 + 3 -0.656852 1 O s 33 0.656852 2 O s + 1 0.651563 1 O s 31 -0.651563 2 O s + 4 -0.441767 1 O s 34 0.441767 2 O s + + Vector 56 Occ=0.000000D+00 E= 6.950031D+00 Symmetry=a1g + MO Center= -5.1D-18, -5.4D-18, 1.0D-14, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.788863 1 O s 32 1.788863 2 O s + 3 -1.586770 1 O s 33 -1.586770 2 O s + 1 1.455234 1 O s 31 1.455234 2 O s + 4 -0.655945 1 O s 34 -0.655945 2 O s + 16 -0.266756 1 O d 0 46 -0.266756 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.206523D+00 Symmetry=eg + MO Center= -3.2D-17, 2.1D-17, -2.2D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.886108 1 O f -1 56 -0.886108 2 O f -1 + 20 0.840757 1 O d -1 50 0.840757 2 O d -1 + 9 0.575227 1 O py 39 -0.575227 2 O py + 28 -0.460543 1 O f 1 58 0.460543 2 O f 1 + 22 -0.436973 1 O d 1 52 -0.436973 2 O d 1 + + Vector 58 Occ=0.000000D+00 E= 7.206523D+00 Symmetry=eg + MO Center= -5.8D-17, -4.5D-17, -3.7D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.886108 1 O f 1 58 -0.886108 2 O f 1 + 22 0.840757 1 O d 1 52 0.840757 2 O d 1 + 8 -0.575227 1 O px 38 0.575227 2 O px + 26 0.460543 1 O f -1 56 -0.460543 2 O f -1 + 20 0.436973 1 O d -1 50 0.436973 2 O d -1 + + Vector 59 Occ=0.000000D+00 E= 7.590921D+00 Symmetry=a1g + MO Center= 3.9D-18, 6.0D-18, -5.1D-15, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.379674 1 O s 32 1.379674 2 O s + 1 0.903712 1 O s 31 0.903712 2 O s + 21 -0.800069 1 O d 0 51 -0.800069 2 O d 0 + 16 0.783195 1 O d 0 46 0.783195 2 O d 0 + 4 -0.577408 1 O s 34 -0.577408 2 O s + + Vector 60 Occ=0.000000D+00 E= 1.219427D+01 Symmetry=a2u + MO Center= -1.1D-19, -6.3D-19, 4.5D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.408914 1 O s 32 -3.408914 2 O s + 10 2.914052 1 O pz 40 2.914052 2 O pz + 1 2.271152 1 O s 31 -2.271152 2 O s + 3 -2.002824 1 O s 33 2.002824 2 O s + 21 1.549577 1 O d 0 51 -1.549577 2 O d 0 alpha - beta orbital overlaps @@ -3510,33 +7649,33 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 7 5 9 8 10 - overlap 1.000 1.000 0.999 0.999 0.851 0.851 0.999 0.833 0.833 0.998 + beta 1 2 3 4 7 6 5 8 9 10 + overlap 1.000 1.000 0.999 0.999 0.740 0.740 0.999 0.911 0.911 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 16 15 17 18 19 20 - overlap 0.998 0.993 0.993 0.996 0.997 0.997 0.996 1.000 1.000 1.000 + beta 11 12 13 14 15 16 17 18 19 20 + overlap 0.998 0.998 0.998 0.996 0.997 0.997 0.996 1.000 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 30 - overlap 0.976 0.976 1.000 1.000 1.000 1.000 0.950 0.950 0.961 0.961 + beta 21 22 23 24 25 26 28 27 29 30 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 39 41 - overlap 1.000 0.821 0.821 1.000 1.000 0.792 0.792 1.000 1.000 0.924 + beta 31 33 32 34 35 36 37 38 39 40 + overlap 1.000 1.000 1.000 1.000 1.000 0.994 0.994 1.000 1.000 1.000 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 - overlap 0.924 0.995 0.995 0.999 0.999 1.000 1.000 1.000 0.999 0.999 + beta 41 43 42 44 45 46 47 48 49 50 + overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 0.999 0.999 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 54 53 55 56 57 58 59 60 - overlap 0.963 0.963 0.931 0.931 1.000 1.000 0.892 0.892 1.000 1.000 + beta 52 51 54 53 55 56 58 57 59 60 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 0.999 0.999 1.000 1.000 -------------------------- @@ -3551,8 +7690,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 41.480529056971 0.000000000000 0.000000000000 - 0.000000000000 41.480529056971 0.000000000000 + 41.480544280177 0.000000000000 0.000000000000 + 0.000000000000 41.480544280177 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -3560,78 +7699,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -9.000000 -7.000000 16.000000 + 0 0 0 0 -0.000000 -9.000000 -7.000000 16.000000 - 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 + 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 -7.369963 -4.266128 -3.103835 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 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 -7.369963 -4.266128 -3.103835 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -7.767359 -16.163339 -12.350885 20.746865 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -7.767359 -16.163343 -12.350888 20.746872 - - Parallel integral file used 8 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - O2, ccCA test - - - - charge = 0.00 - wavefunction = open shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.138718 0.000000 0.000000 0.000996 - 2 O 0.000000 0.000000 1.138718 0.000000 0.000000 -0.000996 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.35 | - ---------------------------------------- - | WALL | 0.00 | 0.35 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -150.38094324 -4.8D-04 0.00100 0.00100 0.00945 0.01637 12.2 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.20517 -0.00100 - - - NWChem DFT Module - ----------------- - - - O2, ccCA test - - - Caching 1-el integrals General Information ------------------- @@ -3647,9 +7727,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 60 number of shells: 20 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- @@ -3677,7 +7757,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 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 + 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. @@ -3689,11 +7769,157 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + 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 + Schwarz screening/accCoul: 1.00D-08 + + + + NWChem DFT Gradient Module + -------------------------- + + + O2, ccCA test + + + + charge = 0.00 + wavefunction = open shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 -1.138718 0.000000 0.000000 0.000996 + 2 O 0.000000 0.000000 1.138718 0.000000 0.000000 -0.000996 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.04 | + ---------------------------------------- + | WALL | 0.00 | 0.04 | + ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -150.38094322 -4.8D-04 0.00100 0.00100 0.00945 0.01637 5.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 1.20517 -0.00100 + + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + + NWChem DFT Module + ----------------- + + + O2, ccCA test + + + + + Summary of "ao basis" -> "cc-pvtz" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O cc-pvtz 10 30 4s3p2d1f + + + Symmetry analysis of basis + -------------------------- + + a1g 10 + a1u 0 + a2g 0 + a2u 10 + b1g 3 + b1u 3 + b2g 3 + b2u 3 + eg 14 + eu 14 + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 16 + Alpha electrons : 9 + Beta electrons : 7 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 20 + 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: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 6.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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 30 iters 30 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 Loading old vectors from job with title : @@ -3732,43 +7958,31 @@ O2, ccCA test 11 a2u 12 eu 13 eu 14 a1g 15 eg 16 eg 17 a1g 18 a2u 19 b2g - Time after variat. SCF: 4.1 - Time prior to 1st pass: 4.1 + Time after variat. SCF: 5.9 + Time prior to 1st pass: 6.0 - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 139164 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.512D+04 #integrals = 2.576D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = ./o2_ccca.gridpts.0 + Grid_pts file = /scratch/o2_ccca.gridpts.00 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 5 Max. recs in file = 742156 + Max. records in memory = 2 Max. recs in file = 33775025 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.85 12846632 - Stack Space remaining (MW): 131.07 131071413 + Heap Space remaining (MW): 0.00 96 + Stack Space remaining (MW): 131.07 131071388 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -150.3809441609 -1.78D+02 7.70D-06 7.19D-07 4.4 + d= 0,ls=0.0,diis 1 -150.3809441437 -1.78D+02 7.70D-06 7.18D-07 6.1 6.75D-06 6.76D-07 - d= 0,ls=0.0,diis 2 -150.3809444800 -3.19D-07 2.49D-06 3.59D-08 4.4 + d= 0,ls=0.0,diis 2 -150.3809444627 -3.19D-07 2.49D-06 3.59D-08 6.2 1.10D-06 1.25D-08 - Total DFT energy = -150.380944480038 - One electron energy = -262.015125786573 - Coulomb energy = 100.585990052895 - Exchange-Corr. energy = -17.039258292944 - Nuclear repulsion energy = 28.087449546584 + Total DFT energy = -150.380944462710 + One electron energy = -262.015125522828 + Coulomb energy = 100.585990131446 + Exchange-Corr. energy = -17.039258305128 + Nuclear repulsion energy = 28.087449233800 Numeric. integr. density = 15.999999972379 @@ -3776,370 +7990,1155 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a1g 3.0 3.0 + a1u 0.0 0.0 + a2g 0.0 0.0 + a2u 2.0 2.0 + b1g 0.0 0.0 + b1u 0.0 0.0 + b2g 0.0 0.0 + b2u 0.0 0.0 + eg 2.0 0.0 + eu 2.0 2.0 + + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-1.929040D+01 Symmetry=a1g - MO Center= -1.1D-36, 2.7D-37, 6.2D-17, r^2= 3.8D-01 + MO Center= 4.7D-37, 4.1D-37, 2.6D-17, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.686247 1 O s 31 0.686247 2 O s + 3 0.036842 1 O s 33 0.036842 2 O s Vector 2 Occ=1.000000D+00 E=-1.929019D+01 Symmetry=a2u - MO Center= -1.5D-18, 9.5D-19, -2.4D-16, r^2= 3.8D-01 + MO Center= -4.9D-18, 5.7D-18, 2.3D-16, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.685224 1 O s 31 -0.685224 2 O s + 3 0.037335 1 O s 33 -0.037335 2 O s Vector 3 Occ=1.000000D+00 E=-1.310897D+00 Symmetry=a1g - MO Center= 3.5D-33, 5.9D-34, -3.2D-18, r^2= 4.7D-01 + MO Center= 4.5D-16, -8.7D-17, -5.1D-16, r^2= 4.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.366097 2 O s 2 -0.366097 1 O s + 2 0.366097 1 O s 32 0.366097 2 O s + 4 0.148254 1 O s 34 0.148254 2 O s + 10 0.112707 1 O pz 40 -0.112707 2 O pz + 3 0.106475 1 O s 33 0.106475 2 O s + 7 0.098261 1 O pz 37 -0.098261 2 O pz Vector 4 Occ=1.000000D+00 E=-8.419963D-01 Symmetry=a2u - MO Center= -5.3D-18, -2.0D-18, -3.5D-16, r^2= 1.0D+00 + MO Center= 8.2D-17, 1.1D-15, -4.2D-15, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.414611 1 O s 32 0.414611 2 O s - 4 -0.325717 1 O s 34 0.325717 2 O s + 2 0.414611 1 O s 32 -0.414611 2 O s + 4 0.325717 1 O s 34 -0.325717 2 O s + 3 0.126277 1 O s 33 -0.126277 2 O s + 10 -0.079005 1 O pz 40 -0.079005 2 O pz + 7 -0.075640 1 O pz 37 -0.075640 2 O pz Vector 5 Occ=1.000000D+00 E=-5.689423D-01 Symmetry=eu - MO Center= 6.4D-16, -4.0D-16, 3.1D-15, r^2= 8.2D-01 + MO Center= -9.1D-15, -4.5D-15, -5.2D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.278807 2 O px 8 0.278807 1 O px - 35 0.234594 2 O px 5 0.234594 1 O px - 9 -0.159342 1 O py 39 -0.159342 2 O py - 41 0.156719 2 O px 11 0.156719 1 O px + 8 0.288186 1 O px 38 0.288186 2 O px + 5 0.242486 1 O px 35 0.242486 2 O px + 11 0.161991 1 O px 41 0.161991 2 O px + 9 0.141677 1 O py 39 0.141677 2 O py + 6 0.119210 1 O py 36 0.119210 2 O py Vector 6 Occ=1.000000D+00 E=-5.689423D-01 Symmetry=eu - MO Center= -2.3D-16, -5.7D-17, -1.7D-15, r^2= 8.2D-01 + MO Center= 6.4D-16, -1.1D-15, 3.9D-15, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.278807 1 O py 39 0.278807 2 O py - 6 0.234594 1 O py 36 0.234594 2 O py - 38 0.159342 2 O px 8 0.159342 1 O px - 12 0.156719 1 O py 42 0.156719 2 O py + 9 0.288186 1 O py 39 0.288186 2 O py + 6 0.242486 1 O py 36 0.242486 2 O py + 12 0.161991 1 O py 42 0.161991 2 O py + 8 -0.141677 1 O px 38 -0.141677 2 O px + 5 -0.119210 1 O px 35 -0.119210 2 O px Vector 7 Occ=1.000000D+00 E=-5.544170D-01 Symmetry=a1g - MO Center= -8.7D-16, 2.8D-16, 2.9D-15, r^2= 1.1D+00 + MO Center= 7.8D-15, 5.9D-15, 4.8D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 -0.310227 2 O pz 10 0.310227 1 O pz + 10 0.310227 1 O pz 40 -0.310227 2 O pz 7 0.268239 1 O pz 37 -0.268239 2 O pz 4 -0.224886 1 O s 34 -0.224886 2 O s - 43 -0.160634 2 O pz 13 0.160634 1 O pz + 13 0.160634 1 O pz 43 -0.160634 2 O pz + 2 -0.124902 1 O s 32 -0.124902 2 O s Vector 8 Occ=1.000000D+00 E=-3.128705D-01 Symmetry=eg - MO Center= 2.3D-16, -1.7D-16, 1.7D-15, r^2= 9.5D-01 + MO Center= -1.0D-15, -6.5D-16, 5.7D-15, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.288870 1 O px 38 0.288870 2 O px - 11 -0.248338 1 O px 41 0.248338 2 O px - 5 -0.244560 1 O px 35 0.244560 2 O px - 39 -0.227619 2 O py 9 0.227619 1 O py - 42 -0.195682 2 O py 12 0.195682 1 O py + 8 0.273573 1 O px 38 -0.273573 2 O px + 9 0.245792 1 O py 39 -0.245792 2 O py + 11 0.235188 1 O px 41 -0.235188 2 O px + 5 0.231610 1 O px 35 -0.231610 2 O px + 12 0.211305 1 O py 42 -0.211305 2 O py Vector 9 Occ=1.000000D+00 E=-3.128705D-01 Symmetry=eg - MO Center= 2.7D-18, 3.5D-18, -3.0D-15, r^2= 9.5D-01 + MO Center= 5.4D-16, -9.1D-16, -4.7D-15, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.288870 2 O py 9 0.288870 1 O py - 42 -0.248338 2 O py 12 0.248338 1 O py - 36 -0.244560 2 O py 6 0.244560 1 O py - 8 0.227619 1 O px 38 -0.227619 2 O px - 11 0.195682 1 O px 41 -0.195682 2 O px + 9 0.273573 1 O py 39 -0.273573 2 O py + 8 -0.245792 1 O px 38 0.245792 2 O px + 12 0.235188 1 O py 42 -0.235188 2 O py + 6 0.231610 1 O py 36 -0.231610 2 O py + 11 -0.211305 1 O px 41 0.211305 2 O px Vector 10 Occ=0.000000D+00 E= 1.803299D-01 Symmetry=a2u - MO Center= 1.4D-19, -1.1D-19, -2.6D-15, r^2= 1.8D+00 + MO Center= 6.5D-16, 1.4D-15, -2.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.483035 2 O s 4 1.483035 1 O s + 4 1.483035 1 O s 34 -1.483035 2 O s 13 1.231010 1 O pz 43 1.231010 2 O pz 10 0.362200 1 O pz 40 0.362200 2 O pz 7 0.255070 1 O pz 37 0.255070 2 O pz - 32 -0.246731 2 O s 2 0.246731 1 O s + 2 0.246731 1 O s 32 -0.246731 2 O s Vector 11 Occ=0.000000D+00 E= 4.934830D-01 Symmetry=a2u - MO Center= 9.1D-19, -7.1D-19, 1.3D-16, r^2= 2.8D+00 + MO Center= -4.5D-15, 4.4D-15, 3.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.031657 1 O s 34 -2.031657 2 O s 13 1.821872 1 O pz 43 1.821872 2 O pz - 40 -0.313185 2 O pz 10 -0.313185 1 O pz - 37 -0.297766 2 O pz 7 -0.297766 1 O pz + 10 -0.313185 1 O pz 40 -0.313185 2 O pz + 7 -0.297766 1 O pz 37 -0.297766 2 O pz 21 0.281113 1 O d 0 51 -0.281113 2 O d 0 Vector 12 Occ=0.000000D+00 E= 4.962568D-01 Symmetry=eu - MO Center= 3.4D-19, -4.0D-19, 1.4D-17, r^2= 2.1D+00 + MO Center= 7.0D-17, 9.0D-17, -1.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.537270 1 O py 42 -0.537270 2 O py - 41 0.455084 2 O px 11 0.455084 1 O px - 39 0.378551 2 O py 9 0.378551 1 O py - 38 -0.320644 2 O px 8 -0.320644 1 O px + 12 0.545185 1 O py 42 0.545185 2 O py + 11 -0.445571 1 O px 41 -0.445571 2 O px + 9 -0.384128 1 O py 39 -0.384128 2 O py + 8 0.313942 1 O px 38 0.313942 2 O px + 6 -0.144327 1 O py 36 -0.144327 2 O py Vector 13 Occ=0.000000D+00 E= 4.962568D-01 Symmetry=eu - MO Center= 1.4D-15, 4.6D-16, -1.5D-17, r^2= 2.1D+00 + MO Center= -8.3D-17, -1.6D-17, 8.2D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.537270 2 O px 11 0.537270 1 O px - 42 0.455084 2 O py 12 0.455084 1 O py - 8 -0.378551 1 O px 38 -0.378551 2 O px - 9 -0.320644 1 O py 39 -0.320644 2 O py + 11 0.545185 1 O px 41 0.545185 2 O px + 12 0.445571 1 O py 42 0.445571 2 O py + 8 -0.384128 1 O px 38 -0.384128 2 O px + 9 -0.313942 1 O py 39 -0.313942 2 O py + 5 -0.144327 1 O px 35 -0.144327 2 O px - Vector 14 Occ=0.000000D+00 E= 5.484871D-01 Symmetry=a1g - MO Center= -1.2D-16, -1.0D-16, 2.1D-15, r^2= 3.0D+00 + Vector 14 Occ=0.000000D+00 E= 5.484872D-01 Symmetry=a1g + MO Center= -6.5D-17, 2.6D-17, -2.9D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.993323 2 O pz 13 0.993323 1 O pz + 13 0.993323 1 O pz 43 -0.993323 2 O pz 10 -0.460072 1 O pz 40 0.460072 2 O pz 4 -0.442108 1 O s 34 -0.442108 2 O s + 2 0.138519 1 O s 32 0.138519 2 O s + 7 -0.132475 1 O pz 37 0.132475 2 O pz Vector 15 Occ=0.000000D+00 E= 6.119819D-01 Symmetry=eg - MO Center= -1.2D-17, 1.2D-17, -3.4D-15, r^2= 2.7D+00 + MO Center= 5.8D-15, -5.5D-15, 5.0D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -1.138819 2 O px 11 1.138819 1 O px - 12 -0.605218 1 O py 42 0.605218 2 O py - 38 0.425372 2 O px 8 -0.425372 1 O px - 9 0.226061 1 O py 39 -0.226061 2 O py - 35 0.162349 2 O px 5 -0.162349 1 O px + 11 0.910855 1 O px 12 -0.912985 1 O py + 41 -0.910855 2 O px 42 0.912985 2 O py + 8 -0.340222 1 O px 9 0.341018 1 O py + 38 0.340222 2 O px 39 -0.341018 2 O py + 5 -0.129851 1 O px 6 0.130154 1 O py Vector 16 Occ=0.000000D+00 E= 6.119819D-01 Symmetry=eg - MO Center= -1.2D-16, 3.3D-18, 6.7D-16, r^2= 2.7D+00 + MO Center= -1.1D-15, -1.3D-15, -7.8D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -1.138819 2 O py 12 1.138819 1 O py - 41 -0.605218 2 O px 11 0.605218 1 O px - 39 0.425372 2 O py 9 -0.425372 1 O py - 38 0.226061 2 O px 8 -0.226061 1 O px - 6 -0.162349 1 O py 36 0.162349 2 O py + 11 0.912985 1 O px 12 0.910855 1 O py + 41 -0.912985 2 O px 42 -0.910855 2 O py + 8 -0.341018 1 O px 9 -0.340222 1 O py + 38 0.341018 2 O px 39 0.340222 2 O py + 5 -0.130154 1 O px 6 -0.129851 1 O py Vector 17 Occ=0.000000D+00 E= 6.573685D-01 Symmetry=a1g - MO Center= -1.1D-15, -1.1D-15, -1.6D-14, r^2= 1.4D+00 + MO Center= 3.6D-16, -1.0D-16, -1.1D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.902164 1 O s 32 0.902164 2 O s - 4 -0.901911 1 O s 34 -0.901911 2 O s + 2 0.902164 1 O s 4 -0.901911 1 O s + 32 0.902164 2 O s 34 -0.901911 2 O s 1 0.314980 1 O s 31 0.314980 2 O s 3 0.180890 1 O s 33 0.180890 2 O s 13 -0.169867 1 O pz 43 0.169867 2 O pz Vector 18 Occ=0.000000D+00 E= 1.199775D+00 Symmetry=a2u - MO Center= -2.4D-16, 2.2D-16, 1.7D-14, r^2= 2.2D+00 + MO Center= -5.3D-16, 1.3D-15, -3.7D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 5.362232 2 O s 4 -5.362232 1 O s - 13 -2.401650 1 O pz 43 -2.401650 2 O pz - 32 -1.094625 2 O s 2 1.094625 1 O s - 40 -0.478501 2 O pz 10 -0.478501 1 O pz - 31 -0.393791 2 O s 1 0.393791 1 O s + 4 5.362232 1 O s 34 -5.362232 2 O s + 13 2.401650 1 O pz 43 2.401650 2 O pz + 2 -1.094625 1 O s 32 1.094625 2 O s + 10 0.478501 1 O pz 40 0.478501 2 O pz + 1 -0.393791 1 O s 31 0.393791 2 O s Vector 19 Occ=0.000000D+00 E= 1.201267D+00 Symmetry=b2g - MO Center= -6.4D-16, 9.6D-16, 9.0D-15, r^2= 1.1D+00 + MO Center= 1.9D-18, 6.9D-17, 2.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 -0.647519 2 O d -2 19 -0.647519 1 O d -2 + 19 0.647519 1 O d -2 49 0.647519 2 O d -2 + + Vector 20 Occ=0.000000D+00 E= 1.201267D+00 Symmetry=b1g + MO Center= -6.8D-17, -2.0D-16, -1.8D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.647519 1 O d 2 53 0.647519 2 O d 2 + + Vector 21 Occ=0.000000D+00 E= 1.285266D+00 Symmetry=eu + MO Center= -8.3D-17, 8.7D-17, 5.8D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.450088 1 O d 1 52 -0.450088 2 O d 1 + 20 -0.386104 1 O d -1 50 0.386104 2 O d -1 + 8 0.098494 1 O px 38 0.098494 2 O px + 9 0.084492 1 O py 39 0.084492 2 O py + 5 0.070115 1 O px 35 0.070115 2 O px + + Vector 22 Occ=0.000000D+00 E= 1.285266D+00 Symmetry=eu + MO Center= -1.7D-16, -3.7D-17, 6.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.450088 1 O d -1 50 -0.450088 2 O d -1 + 22 0.386104 1 O d 1 52 -0.386104 2 O d 1 + 9 -0.098494 1 O py 39 -0.098494 2 O py + 8 0.084492 1 O px 38 0.084492 2 O px + 6 -0.070115 1 O py 36 -0.070115 2 O py + + Vector 23 Occ=0.000000D+00 E= 1.598448D+00 Symmetry=b1u + MO Center= 3.4D-17, 8.9D-17, -2.5D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.780461 1 O d -2 49 -0.780461 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 1.598448D+00 Symmetry=b2u + MO Center= 4.6D-17, -6.0D-17, 1.1D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.780461 1 O d 2 53 -0.780461 2 O d 2 + + Vector 25 Occ=0.000000D+00 E= 2.082959D+00 Symmetry=a1g + MO Center= -4.8D-17, -2.9D-17, 5.2D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.836510 1 O d 0 51 0.836510 2 O d 0 + 13 0.643013 1 O pz 43 -0.643013 2 O pz + 2 -0.639169 1 O s 32 -0.639169 2 O s + 10 -0.496254 1 O pz 40 0.496254 2 O pz + 4 0.317680 1 O s 34 0.317680 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.126308D+00 Symmetry=a2u + MO Center= -1.5D-15, -8.1D-16, -5.2D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.338913 1 O s 34 -4.338913 2 O s + 13 2.191779 1 O pz 43 2.191779 2 O pz + 21 1.510246 1 O d 0 51 -1.510246 2 O d 0 + 10 0.957687 1 O pz 40 0.957687 2 O pz + 7 0.252018 1 O pz 37 0.252018 2 O pz + + Vector 27 Occ=0.000000D+00 E= 2.154812D+00 Symmetry=eg + MO Center= 1.0D-16, -2.1D-16, -4.7D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.869594 1 O d -1 50 0.869594 2 O d -1 + 22 0.746808 1 O d 1 52 0.746808 2 O d 1 + 12 0.493364 1 O py 42 -0.493364 2 O py + 11 -0.423701 1 O px 41 0.423701 2 O px + 6 0.086638 1 O py 36 -0.086638 2 O py + + Vector 28 Occ=0.000000D+00 E= 2.154812D+00 Symmetry=eg + MO Center= 1.3D-15, 1.1D-15, -5.8D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.869594 1 O d 1 52 0.869594 2 O d 1 + 20 -0.746808 1 O d -1 50 -0.746808 2 O d -1 + 11 -0.493364 1 O px 41 0.493364 2 O px + 12 -0.423701 1 O py 42 0.423701 2 O py + 5 -0.086638 1 O px 35 0.086638 2 O px + + Vector 29 Occ=0.000000D+00 E= 3.382070D+00 Symmetry=eu + MO Center= -1.1D-18, 9.5D-19, -1.2D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.758256 1 O px 38 0.758256 2 O px + 5 -0.652885 1 O px 35 -0.652885 2 O px + 9 -0.639395 1 O py 39 -0.639395 2 O py + 6 0.550541 1 O py 36 0.550541 2 O py + 11 -0.280772 1 O px 41 -0.280772 2 O px + + Vector 30 Occ=0.000000D+00 E= 3.382070D+00 Symmetry=eu + MO Center= -1.1D-16, -3.6D-17, 5.6D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.758256 1 O py 39 0.758256 2 O py + 6 -0.652885 1 O py 36 -0.652885 2 O py + 8 0.639395 1 O px 38 0.639395 2 O px + 5 -0.550541 1 O px 35 -0.550541 2 O px + 12 -0.280772 1 O py 42 -0.280772 2 O py + + Vector 31 Occ=0.000000D+00 E= 3.562144D+00 Symmetry=a1g + MO Center= 8.6D-18, 5.6D-18, -1.8D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.908961 1 O pz 40 0.908961 2 O pz + 7 0.838791 1 O pz 37 -0.838791 2 O pz + 13 0.472935 1 O pz 43 -0.472935 2 O pz + 27 0.184516 1 O f 0 57 -0.184516 2 O f 0 + 4 -0.078711 1 O s 34 -0.078711 2 O s + + Vector 32 Occ=0.000000D+00 E= 3.666267D+00 Symmetry=eg + MO Center= -7.2D-17, -4.6D-17, -5.9D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.950110 1 O px 38 -0.950110 2 O px + 5 -0.730430 1 O px 35 0.730430 2 O px + 9 0.551718 1 O py 39 -0.551718 2 O py + 11 -0.434230 1 O px 41 0.434230 2 O px + 6 -0.424152 1 O py 36 0.424152 2 O py + + Vector 33 Occ=0.000000D+00 E= 3.666267D+00 Symmetry=eg + MO Center= -2.5D-17, 1.1D-17, 7.9D-17, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.950110 1 O py 39 -0.950110 2 O py + 6 -0.730430 1 O py 36 0.730430 2 O py + 8 -0.551718 1 O px 38 0.551718 2 O px + 12 -0.434230 1 O py 42 0.434230 2 O py + 5 0.424152 1 O px 35 -0.424152 2 O px + + Vector 34 Occ=0.000000D+00 E= 4.552526D+00 Symmetry=b1g + MO Center= 2.1D-16, -8.6D-18, -3.3D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.661053 1 O f 2 59 -0.661053 2 O f 2 + 23 -0.087576 1 O d 2 53 -0.087576 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 4.552526D+00 Symmetry=b2g + MO Center= 1.0D-16, -5.7D-17, 1.1D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.661053 1 O f -2 55 -0.661053 2 O f -2 + 19 -0.087576 1 O d -2 49 -0.087576 2 O d -2 + + Vector 36 Occ=0.000000D+00 E= 4.625461D+00 Symmetry=eu + MO Center= 2.4D-17, 3.1D-18, 2.2D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.602025 1 O f 1 58 0.602025 2 O f 1 + 17 0.229865 1 O d 1 47 -0.229865 2 O d 1 + 8 0.184844 1 O px 38 0.184844 2 O px + 22 -0.176529 1 O d 1 52 0.176529 2 O d 1 + 11 -0.094711 1 O px 41 -0.094711 2 O px + + Vector 37 Occ=0.000000D+00 E= 4.625461D+00 Symmetry=eu + MO Center= -3.0D-18, 4.6D-18, 1.6D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.602025 1 O f -1 56 0.602025 2 O f -1 + 15 0.229865 1 O d -1 45 -0.229865 2 O d -1 + 9 -0.184844 1 O py 39 -0.184844 2 O py + 20 -0.176529 1 O d -1 50 0.176529 2 O d -1 + 12 0.094711 1 O py 42 0.094711 2 O py + + Vector 38 Occ=0.000000D+00 E= 4.699265D+00 Symmetry=a2u + MO Center= -5.7D-17, 8.2D-17, 1.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.284668 1 O s 34 -3.284668 2 O s + 10 2.059425 1 O pz 40 2.059425 2 O pz + 13 1.162518 1 O pz 43 1.162518 2 O pz + 21 0.970289 1 O d 0 51 -0.970289 2 O d 0 + 7 -0.827944 1 O pz 37 -0.827944 2 O pz + + Vector 39 Occ=0.000000D+00 E= 4.857152D+00 Symmetry=a1g + MO Center= 2.0D-17, 2.0D-17, 2.6D-15, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.500640 1 O f 0 57 -0.500640 2 O f 0 + 16 0.424027 1 O d 0 46 0.424027 2 O d 0 + 21 -0.237887 1 O d 0 51 -0.237887 2 O d 0 + 7 -0.214648 1 O pz 37 0.214648 2 O pz + 2 -0.181135 1 O s 32 -0.181135 2 O s + + Vector 40 Occ=0.000000D+00 E= 4.878218D+00 Symmetry=eu + MO Center= -1.5D-17, -8.4D-18, 2.1D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.667022 1 O f 3 60 0.667022 2 O f 3 + 24 0.207608 1 O f -3 54 0.207608 2 O f -3 + + Vector 41 Occ=0.000000D+00 E= 4.878218D+00 Symmetry=eu + MO Center= 1.3D-17, 1.4D-17, 1.4D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.667022 1 O f -3 54 0.667022 2 O f -3 + 30 -0.207608 1 O f 3 60 -0.207608 2 O f 3 + + Vector 42 Occ=0.000000D+00 E= 5.120506D+00 Symmetry=eg + MO Center= 6.4D-17, 3.4D-16, -2.1D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.683301 1 O f 3 60 -0.683301 2 O f 3 + 24 0.213734 1 O f -3 54 -0.213734 2 O f -3 + + Vector 43 Occ=0.000000D+00 E= 5.120506D+00 Symmetry=eg + MO Center= -1.7D-17, 2.8D-17, -1.4D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.683301 1 O f -3 54 -0.683301 2 O f -3 + 30 -0.213734 1 O f 3 60 0.213734 2 O f 3 + + Vector 44 Occ=0.000000D+00 E= 5.659388D+00 Symmetry=b2u + MO Center= 6.0D-17, 2.7D-18, 1.7D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.711182 1 O f 2 59 0.711182 2 O f 2 + 18 0.300863 1 O d 2 48 -0.300863 2 O d 2 + 23 -0.053692 1 O d 2 53 0.053692 2 O d 2 + + Vector 45 Occ=0.000000D+00 E= 5.659388D+00 Symmetry=b1u + MO Center= -1.0D-16, -3.1D-16, 6.8D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.711182 1 O f -2 55 0.711182 2 O f -2 + 14 0.300863 1 O d -2 44 -0.300863 2 O d -2 + 19 -0.053692 1 O d -2 49 0.053692 2 O d -2 + + Vector 46 Occ=0.000000D+00 E= 5.750117D+00 Symmetry=a2u + MO Center= -2.9D-17, -3.9D-17, 3.7D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.961533 1 O s 34 -3.961533 2 O s + 10 1.924037 1 O pz 40 1.924037 2 O pz + 13 1.631009 1 O pz 43 1.631009 2 O pz + 21 1.427863 1 O d 0 51 -1.427863 2 O d 0 + 27 0.771719 1 O f 0 57 0.771719 2 O f 0 + + Vector 47 Occ=0.000000D+00 E= 5.985864D+00 Symmetry=b1g + MO Center= 9.0D-18, -1.4D-18, 2.4D-14, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.817594 1 O d 2 48 0.817594 2 O d 2 + 23 -0.379233 1 O d 2 53 -0.379233 2 O d 2 + + Vector 48 Occ=0.000000D+00 E= 5.985864D+00 Symmetry=b2g + MO Center= 5.5D-17, 4.3D-17, 1.5D-14, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.817594 1 O d -2 44 0.817594 2 O d -2 + 19 -0.379233 1 O d -2 49 -0.379233 2 O d -2 + + Vector 49 Occ=0.000000D+00 E= 6.207184D+00 Symmetry=b2u + MO Center= 1.1D-16, 2.3D-17, -2.6D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.778197 1 O d 2 48 -0.778197 2 O d 2 + 23 -0.512648 1 O d 2 53 0.512648 2 O d 2 + 29 -0.322957 1 O f 2 59 -0.322957 2 O f 2 + + Vector 50 Occ=0.000000D+00 E= 6.207184D+00 Symmetry=b1u + MO Center= 1.1D-17, -3.5D-16, -1.6D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.778197 1 O d -2 44 -0.778197 2 O d -2 + 19 -0.512648 1 O d -2 49 0.512648 2 O d -2 + 25 -0.322957 1 O f -2 55 -0.322957 2 O f -2 + + Vector 51 Occ=0.000000D+00 E= 6.256643D+00 Symmetry=eg + MO Center= 7.4D-17, 6.6D-17, 5.8D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.657137 1 O d -1 45 0.657137 2 O d -1 + 17 0.510490 1 O d 1 47 0.510490 2 O d 1 + 20 -0.493910 1 O d -1 50 -0.493910 2 O d -1 + 22 -0.383689 1 O d 1 52 -0.383689 2 O d 1 + 12 -0.194450 1 O py 42 0.194450 2 O py + + Vector 52 Occ=0.000000D+00 E= 6.256643D+00 Symmetry=eg + MO Center= 3.0D-16, 3.5D-16, 3.7D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.657137 1 O d 1 47 0.657137 2 O d 1 + 15 -0.510490 1 O d -1 45 -0.510490 2 O d -1 + 22 -0.493910 1 O d 1 52 -0.493910 2 O d 1 + 20 0.383689 1 O d -1 50 0.383689 2 O d -1 + 11 0.194450 1 O px 41 -0.194450 2 O px + + Vector 53 Occ=0.000000D+00 E= 6.362700D+00 Symmetry=eu + MO Center= -8.1D-18, -2.1D-17, -3.6D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.671943 1 O d 1 47 -0.671943 2 O d 1 + 15 -0.450196 1 O d -1 45 0.450196 2 O d -1 + 22 -0.317204 1 O d 1 52 0.317204 2 O d 1 + 20 0.212524 1 O d -1 50 -0.212524 2 O d -1 + 28 -0.173219 1 O f 1 58 -0.173219 2 O f 1 + + Vector 54 Occ=0.000000D+00 E= 6.362700D+00 Symmetry=eu + MO Center= -1.3D-17, 5.1D-18, -5.4D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.671943 1 O d -1 45 -0.671943 2 O d -1 + 17 0.450196 1 O d 1 47 -0.450196 2 O d 1 + 20 -0.317204 1 O d -1 50 0.317204 2 O d -1 + 22 -0.212524 1 O d 1 52 0.212524 2 O d 1 + 26 -0.173219 1 O f -1 56 -0.173219 2 O f -1 + + Vector 55 Occ=0.000000D+00 E= 6.625914D+00 Symmetry=a2u + MO Center= 5.4D-18, 9.0D-18, -6.0D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.811798 1 O s 32 -0.811798 2 O s + 16 -0.715539 1 O d 0 46 0.715539 2 O d 0 + 3 -0.661792 1 O s 33 0.661792 2 O s + 1 0.653221 1 O s 31 -0.653221 2 O s + 4 -0.474727 1 O s 34 0.474727 2 O s + + Vector 56 Occ=0.000000D+00 E= 6.908911D+00 Symmetry=a1g + MO Center= 1.3D-17, 3.2D-17, 7.5D-15, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.828508 1 O s 32 1.828508 2 O s + 3 -1.601383 1 O s 33 -1.601383 2 O s + 1 1.480692 1 O s 31 1.480692 2 O s + 4 -0.674061 1 O s 34 -0.674061 2 O s + 16 -0.248404 1 O d 0 46 -0.248404 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.168263D+00 Symmetry=eg + MO Center= -1.4D-16, -7.6D-17, -3.9D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.872983 1 O f 1 58 -0.872983 2 O f 1 + 22 0.829248 1 O d 1 52 0.829248 2 O d 1 + 8 -0.567286 1 O px 38 0.567286 2 O px + 26 0.483129 1 O f -1 56 -0.483129 2 O f -1 + 20 0.458926 1 O d -1 50 0.458926 2 O d -1 + + Vector 58 Occ=0.000000D+00 E= 7.168263D+00 Symmetry=eg + MO Center= -1.5D-16, -1.1D-16, -3.9D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.872983 1 O f -1 56 -0.872983 2 O f -1 + 20 0.829248 1 O d -1 50 0.829248 2 O d -1 + 9 0.567286 1 O py 39 -0.567286 2 O py + 28 -0.483129 1 O f 1 58 0.483129 2 O f 1 + 22 -0.458926 1 O d 1 52 -0.458926 2 O d 1 + + Vector 59 Occ=0.000000D+00 E= 7.545901D+00 Symmetry=a1g + MO Center= 3.0D-18, -3.6D-18, -5.4D-15, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.338838 1 O s 32 1.338838 2 O s + 1 0.867323 1 O s 31 0.867323 2 O s + 21 -0.802732 1 O d 0 51 -0.802732 2 O d 0 + 16 0.788267 1 O d 0 46 0.788267 2 O d 0 + 4 -0.564197 1 O s 34 -0.564197 2 O s + + Vector 60 Occ=0.000000D+00 E= 1.213680D+01 Symmetry=a2u + MO Center= 6.5D-19, 5.7D-19, -3.1D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.403746 1 O s 32 -3.403746 2 O s + 10 2.916226 1 O pz 40 2.916226 2 O pz + 1 2.267578 1 O s 31 -2.267578 2 O s + 3 -2.000002 1 O s 33 2.000002 2 O s + 21 1.553049 1 O d 0 51 -1.553049 2 O d 0 DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-1.925996D+01 Symmetry=a1g - MO Center= -1.7D-36, 3.8D-36, 7.6D-18, r^2= 3.8D-01 + MO Center= 5.0D-37, 3.7D-37, 5.6D-17, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.687460 1 O s 31 0.687460 2 O s + 3 0.035231 1 O s 33 0.035231 2 O s Vector 2 Occ=1.000000D+00 E=-1.925962D+01 Symmetry=a2u - MO Center= -4.1D-35, 6.4D-36, 2.6D-17, r^2= 3.8D-01 + MO Center= 1.9D-36, 2.1D-36, -1.8D-16, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.686662 1 O s 31 -0.686662 2 O s + 3 0.035515 1 O s 33 -0.035515 2 O s Vector 3 Occ=1.000000D+00 E=-1.254486D+00 Symmetry=a1g - MO Center= 4.0D-33, 1.7D-33, 5.0D-17, r^2= 4.5D-01 + MO Center= -1.1D-16, 2.1D-16, -2.2D-16, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.347516 2 O s 2 0.347516 1 O s + 2 0.347516 1 O s 32 0.347516 2 O s 4 0.155299 1 O s 34 0.155299 2 O s + 10 0.122793 1 O pz 40 -0.122793 2 O pz + 7 0.104896 1 O pz 37 -0.104896 2 O pz + 3 0.098473 1 O s 33 0.098473 2 O s Vector 4 Occ=1.000000D+00 E=-7.530553D-01 Symmetry=a2u - MO Center= 9.3D-33, -1.6D-32, -1.3D-16, r^2= 1.1D+00 + MO Center= 6.1D-33, 5.9D-33, 2.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.397699 1 O s 32 -0.397699 2 O s 4 0.327455 1 O s 34 -0.327455 2 O s + 3 0.119281 1 O s 33 -0.119281 2 O s + 10 -0.085743 1 O pz 40 -0.085743 2 O pz + 7 -0.082846 1 O pz 37 -0.082846 2 O pz Vector 5 Occ=1.000000D+00 E=-5.156947D-01 Symmetry=a1g - MO Center= 9.1D-33, 5.5D-33, -7.6D-17, r^2= 1.2D+00 + MO Center= 1.7D-15, -9.0D-16, -4.6D-16, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -0.303525 1 O pz 40 0.303525 2 O pz - 7 -0.262102 1 O pz 37 0.262102 2 O pz - 4 0.243005 1 O s 34 0.243005 2 O s - 43 0.168571 2 O pz 13 -0.168571 1 O pz + 10 0.303525 1 O pz 40 -0.303525 2 O pz + 7 0.262102 1 O pz 37 -0.262102 2 O pz + 4 -0.243005 1 O s 34 -0.243005 2 O s + 13 0.168571 1 O pz 43 -0.168571 2 O pz + 2 -0.125541 1 O s 32 -0.125541 2 O s Vector 6 Occ=1.000000D+00 E=-4.667897D-01 Symmetry=eu - MO Center= 1.7D-15, -1.7D-16, 1.6D-15, r^2= 8.7D-01 + MO Center= -1.3D-15, 1.0D-15, -2.6D-15, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.298253 1 O px 38 -0.298253 2 O px - 35 -0.249376 2 O px 5 -0.249376 1 O px - 41 -0.210816 2 O px 11 -0.210816 1 O px + 9 -0.222418 1 O py 39 -0.222418 2 O py + 8 0.202622 1 O px 38 0.202622 2 O px + 6 -0.185968 1 O py 36 -0.185968 2 O py + 5 0.169417 1 O px 35 0.169417 2 O px + 12 -0.157213 1 O py 42 -0.157213 2 O py Vector 7 Occ=1.000000D+00 E=-4.667897D-01 Symmetry=eu - MO Center= 5.7D-16, -1.6D-15, -4.0D-15, r^2= 8.7D-01 + MO Center= -3.5D-16, -5.6D-16, 1.4D-15, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.298253 1 O py 39 -0.298253 2 O py - 6 -0.249376 1 O py 36 -0.249376 2 O py - 12 -0.210816 1 O py 42 -0.210816 2 O py + 8 0.222418 1 O px 38 0.222418 2 O px + 9 0.202622 1 O py 39 0.202622 2 O py + 5 0.185968 1 O px 35 0.185968 2 O px + 6 0.169417 1 O py 36 0.169417 2 O py + 11 0.157213 1 O px 41 0.157213 2 O px Vector 8 Occ=0.000000D+00 E=-1.177219D-01 Symmetry=eg - MO Center= -2.0D-31, 2.5D-31, -1.1D-15, r^2= 1.1D+00 + MO Center= -3.1D-17, -5.3D-17, 1.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.398130 1 O px 41 0.398130 2 O px - 8 -0.340677 1 O px 38 0.340677 2 O px - 5 -0.290234 1 O px 35 0.290234 2 O px + 11 0.395579 1 O px 41 -0.395579 2 O px + 8 0.338494 1 O px 38 -0.338494 2 O px + 5 0.288374 1 O px 35 -0.288374 2 O px + 12 -0.058063 1 O py 42 0.058063 2 O py + 9 -0.049684 1 O py 39 0.049684 2 O py Vector 9 Occ=0.000000D+00 E=-1.177219D-01 Symmetry=eg - MO Center= 1.9D-15, 3.9D-16, 2.9D-15, r^2= 1.1D+00 + MO Center= 3.9D-17, -3.8D-16, -8.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.398130 2 O py 12 0.398130 1 O py - 39 -0.340677 2 O py 9 0.340677 1 O py - 36 -0.290234 2 O py 6 0.290234 1 O py + 12 0.395579 1 O py 42 -0.395579 2 O py + 9 0.338494 1 O py 39 -0.338494 2 O py + 6 0.288374 1 O py 36 -0.288374 2 O py + 11 0.058063 1 O px 41 -0.058063 2 O px + 8 0.049684 1 O px 38 -0.049684 2 O px Vector 10 Occ=0.000000D+00 E= 2.184871D-01 Symmetry=a2u - MO Center= -3.1D-19, 3.4D-18, -3.2D-16, r^2= 1.9D+00 + MO Center= -1.5D-17, -6.4D-17, -1.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.688924 2 O s 4 -1.688924 1 O s - 13 -1.366373 1 O pz 43 -1.366373 2 O pz - 40 -0.348989 2 O pz 10 -0.348989 1 O pz - 2 -0.246901 1 O s 32 0.246901 2 O s - 7 -0.234833 1 O pz 37 -0.234833 2 O pz + 4 1.688924 1 O s 34 -1.688924 2 O s + 13 1.366373 1 O pz 43 1.366373 2 O pz + 10 0.348989 1 O pz 40 0.348989 2 O pz + 2 0.246901 1 O s 32 -0.246901 2 O s + 7 0.234833 1 O pz 37 0.234833 2 O pz Vector 11 Occ=0.000000D+00 E= 5.128177D-01 Symmetry=a2u - MO Center= -7.5D-17, 8.2D-16, -8.8D-17, r^2= 2.6D+00 + MO Center= -2.6D-15, -2.4D-15, -3.5D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.983517 2 O s 4 1.983517 1 O s + 4 1.983517 1 O s 34 -1.983517 2 O s 13 1.768797 1 O pz 43 1.768797 2 O pz 10 -0.332158 1 O pz 40 -0.332158 2 O pz 7 -0.309848 1 O pz 37 -0.309848 2 O pz - 51 -0.283024 2 O d 0 21 0.283024 1 O d 0 + 21 0.283024 1 O d 0 51 -0.283024 2 O d 0 Vector 12 Occ=0.000000D+00 E= 5.314694D-01 Symmetry=eu - MO Center= -3.0D-16, -6.0D-17, -2.9D-15, r^2= 2.1D+00 + MO Center= 4.8D-18, 5.1D-17, 1.1D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.663388 1 O px 41 0.663388 2 O px - 8 -0.494954 1 O px 38 -0.494954 2 O px - 12 0.218064 1 O py 42 0.218064 2 O py - 35 -0.178765 2 O px 5 -0.178765 1 O px - 39 -0.162698 2 O py 9 -0.162698 1 O py + 12 0.558796 1 O py 42 0.558796 2 O py + 9 -0.416918 1 O py 11 -0.418787 1 O px + 39 -0.416918 2 O py 41 -0.418787 2 O px + 8 0.312457 1 O px 38 0.312457 2 O px + 6 -0.150580 1 O py 36 -0.150580 2 O py Vector 13 Occ=0.000000D+00 E= 5.314694D-01 Symmetry=eu - MO Center= -1.3D-15, 2.5D-16, 1.1D-14, r^2= 2.1D+00 + MO Center= 1.3D-16, 7.0D-17, 1.8D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.663388 2 O py 12 -0.663388 1 O py - 39 0.494954 2 O py 9 0.494954 1 O py - 41 0.218064 2 O px 11 0.218064 1 O px - 36 0.178765 2 O py 6 0.178765 1 O py - 38 -0.162698 2 O px 8 -0.162698 1 O px + 11 0.558796 1 O px 41 0.558796 2 O px + 8 -0.416918 1 O px 12 0.418787 1 O py + 38 -0.416918 2 O px 42 0.418787 2 O py + 9 -0.312457 1 O py 39 -0.312457 2 O py + 5 -0.150580 1 O px 35 -0.150580 2 O px Vector 14 Occ=0.000000D+00 E= 5.578185D-01 Symmetry=a1g - MO Center= -5.8D-16, -3.3D-16, -1.8D-16, r^2= 2.9D+00 + MO Center= 2.3D-18, 4.2D-17, 3.9D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.007031 1 O pz 43 -1.007031 2 O pz - 40 0.467419 2 O pz 10 -0.467419 1 O pz - 34 -0.354398 2 O s 4 -0.354398 1 O s + 10 -0.467419 1 O pz 40 0.467419 2 O pz + 4 -0.354398 1 O s 34 -0.354398 2 O s + 7 -0.131287 1 O pz 37 0.131287 2 O pz + 2 0.057467 1 O s 32 0.057467 2 O s Vector 15 Occ=0.000000D+00 E= 6.537695D-01 Symmetry=eg - MO Center= 7.6D-16, -3.6D-16, -1.2D-14, r^2= 2.6D+00 + MO Center= 1.6D-15, 1.7D-15, -3.0D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.162754 1 O px 41 -1.162754 2 O px - 12 -0.520429 1 O py 42 0.520429 2 O py - 38 0.471318 2 O px 8 -0.471318 1 O px - 9 0.210954 1 O py 39 -0.210954 2 O py - 5 -0.179192 1 O px 35 0.179192 2 O px + 11 0.937273 1 O px 41 -0.937273 2 O px + 12 0.862765 1 O py 42 -0.862765 2 O py + 8 -0.379920 1 O px 38 0.379920 2 O px + 9 -0.349718 1 O py 39 0.349718 2 O py + 5 -0.144443 1 O px 35 0.144443 2 O px Vector 16 Occ=0.000000D+00 E= 6.537695D-01 Symmetry=eg - MO Center= 1.9D-31, 2.2D-32, 2.9D-15, r^2= 2.6D+00 + MO Center= -2.4D-16, 2.6D-16, -1.4D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.162754 2 O py 12 -1.162754 1 O py - 41 0.520429 2 O px 11 -0.520429 1 O px - 39 -0.471318 2 O py 9 0.471318 1 O py - 38 -0.210954 2 O px 8 0.210954 1 O px - 36 -0.179192 2 O py 6 0.179192 1 O py + 12 -0.937273 1 O py 42 0.937273 2 O py + 11 0.862765 1 O px 41 -0.862765 2 O px + 9 0.379920 1 O py 39 -0.379920 2 O py + 8 -0.349718 1 O px 38 0.349718 2 O px + 6 0.144443 1 O py 36 -0.144443 2 O py Vector 17 Occ=0.000000D+00 E= 6.794028D-01 Symmetry=a1g - MO Center= -9.2D-16, 6.1D-16, -3.1D-15, r^2= 1.5D+00 + MO Center= -8.5D-17, 1.7D-17, -6.5D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.936362 1 O s 34 0.936362 2 O s - 2 -0.921377 1 O s 32 -0.921377 2 O s - 1 -0.321577 1 O s 31 -0.321577 2 O s - 3 -0.177489 1 O s 33 -0.177489 2 O s + 4 -0.936362 1 O s 34 -0.936362 2 O s + 2 0.921377 1 O s 32 0.921377 2 O s + 1 0.321577 1 O s 31 0.321577 2 O s + 3 0.177489 1 O s 33 0.177489 2 O s + 21 0.138524 1 O d 0 51 0.138524 2 O d 0 Vector 18 Occ=0.000000D+00 E= 1.232952D+00 Symmetry=a2u - MO Center= 1.1D-17, -2.1D-17, 3.9D-15, r^2= 2.2D+00 + MO Center= 1.2D-15, 1.0D-15, 1.8D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 5.377742 2 O s 4 -5.377742 1 O s - 43 -2.395749 2 O pz 13 -2.395749 1 O pz - 32 -1.105492 2 O s 2 1.105492 1 O s - 10 -0.493357 1 O pz 40 -0.493357 2 O pz - 31 -0.397872 2 O s 1 0.397872 1 O s + 4 5.377742 1 O s 34 -5.377742 2 O s + 13 2.395749 1 O pz 43 2.395749 2 O pz + 2 -1.105492 1 O s 32 1.105492 2 O s + 10 0.493357 1 O pz 40 0.493357 2 O pz + 1 -0.397872 1 O s 31 0.397872 2 O s Vector 19 Occ=0.000000D+00 E= 1.243615D+00 Symmetry=b2g - MO Center= 4.3D-16, 4.7D-17, -5.3D-17, r^2= 1.1D+00 + MO Center= 1.8D-16, -1.4D-16, -5.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.649720 1 O d -2 49 0.649720 2 O d -2 + Vector 20 Occ=0.000000D+00 E= 1.243615D+00 Symmetry=b1g + MO Center= -3.0D-17, 3.0D-16, 4.9D-17, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.649720 1 O d 2 53 0.649720 2 O d 2 + + Vector 21 Occ=0.000000D+00 E= 1.315210D+00 Symmetry=eu + MO Center= -3.3D-17, -3.3D-17, 5.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.456089 1 O d -1 50 -0.456089 2 O d -1 + 22 0.379886 1 O d 1 52 -0.379886 2 O d 1 + 9 -0.110870 1 O py 39 -0.110870 2 O py + 8 0.092346 1 O px 38 0.092346 2 O px + 6 -0.076226 1 O py 36 -0.076226 2 O py + + Vector 22 Occ=0.000000D+00 E= 1.315210D+00 Symmetry=eu + MO Center= -2.4D-16, -1.1D-17, 3.9D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.456089 1 O d 1 52 -0.456089 2 O d 1 + 20 -0.379886 1 O d -1 50 0.379886 2 O d -1 + 8 0.110870 1 O px 38 0.110870 2 O px + 9 0.092346 1 O py 39 0.092346 2 O py + 5 0.076226 1 O px 35 0.076226 2 O px + + Vector 23 Occ=0.000000D+00 E= 1.659963D+00 Symmetry=b1u + MO Center= -1.4D-16, -2.5D-17, 9.5D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.784137 1 O d -2 49 -0.784137 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 1.659963D+00 Symmetry=b2u + MO Center= 2.0D-16, -9.0D-17, -1.0D-17, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.784137 1 O d 2 53 -0.784137 2 O d 2 + + Vector 25 Occ=0.000000D+00 E= 2.114292D+00 Symmetry=a1g + MO Center= -5.3D-17, -3.8D-17, 3.2D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.840231 1 O d 0 51 0.840231 2 O d 0 + 2 -0.652678 1 O s 32 -0.652678 2 O s + 13 0.640589 1 O pz 43 -0.640589 2 O pz + 10 -0.496471 1 O pz 40 0.496471 2 O pz + 4 0.321664 1 O s 34 0.321664 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.145748D+00 Symmetry=a2u + MO Center= -7.3D-16, -4.5D-16, -3.2D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.295248 1 O s 34 -4.295248 2 O s + 13 2.170141 1 O pz 43 2.170141 2 O pz + 21 1.509457 1 O d 0 51 -1.509457 2 O d 0 + 10 0.958813 1 O pz 40 0.958813 2 O pz + 7 0.254225 1 O pz 37 0.254225 2 O pz + + Vector 27 Occ=0.000000D+00 E= 2.191074D+00 Symmetry=eg + MO Center= 6.2D-17, -2.0D-16, -5.5D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.876116 1 O d -1 50 0.876116 2 O d -1 + 22 0.745945 1 O d 1 52 0.745945 2 O d 1 + 12 0.487465 1 O py 42 -0.487465 2 O py + 11 -0.415038 1 O px 41 0.415038 2 O px + 6 0.085490 1 O py 36 -0.085490 2 O py + + Vector 28 Occ=0.000000D+00 E= 2.191074D+00 Symmetry=eg + MO Center= 7.0D-16, 6.0D-16, -4.7D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.876116 1 O d 1 52 0.876116 2 O d 1 + 20 -0.745945 1 O d -1 50 -0.745945 2 O d -1 + 11 -0.487465 1 O px 41 0.487465 2 O px + 12 -0.415038 1 O py 42 0.415038 2 O py + 5 -0.085490 1 O px 35 0.085490 2 O px + + Vector 29 Occ=0.000000D+00 E= 3.457497D+00 Symmetry=eu + MO Center= -1.0D-16, -6.1D-17, 5.9D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.753508 1 O py 39 0.753508 2 O py + 6 -0.658878 1 O py 36 -0.658878 2 O py + 8 0.628673 1 O px 38 0.628673 2 O px + 5 -0.549720 1 O px 35 -0.549720 2 O px + 12 -0.276447 1 O py 42 -0.276447 2 O py + + Vector 30 Occ=0.000000D+00 E= 3.457497D+00 Symmetry=eu + MO Center= 3.1D-17, 2.6D-17, -3.8D-16, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.753508 1 O px 38 0.753508 2 O px + 5 -0.658878 1 O px 35 -0.658878 2 O px + 9 -0.628673 1 O py 39 -0.628673 2 O py + 6 0.549720 1 O py 36 0.549720 2 O py + 11 -0.276447 1 O px 41 -0.276447 2 O px + + Vector 31 Occ=0.000000D+00 E= 3.583784D+00 Symmetry=a1g + MO Center= 1.0D-17, 5.0D-18, -1.4D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.906482 1 O pz 40 0.906482 2 O pz + 7 0.839220 1 O pz 37 -0.839220 2 O pz + 13 0.469270 1 O pz 43 -0.469270 2 O pz + 27 0.184002 1 O f 0 57 -0.184002 2 O f 0 + 4 -0.078320 1 O s 34 -0.078320 2 O s + + Vector 32 Occ=0.000000D+00 E= 3.743267D+00 Symmetry=eg + MO Center= -1.9D-17, -6.8D-17, -3.6D-15, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.944834 1 O py 39 -0.944834 2 O py + 6 -0.734251 1 O py 36 0.734251 2 O py + 8 -0.547532 1 O px 38 0.547532 2 O px + 12 -0.429900 1 O py 42 0.429900 2 O py + 5 0.425499 1 O px 35 -0.425499 2 O px + + Vector 33 Occ=0.000000D+00 E= 3.743267D+00 Symmetry=eg + MO Center= -7.0D-17, -3.8D-17, 3.8D-15, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.944834 1 O px 38 -0.944834 2 O px + 5 -0.734251 1 O px 35 0.734251 2 O px + 9 0.547532 1 O py 39 -0.547532 2 O py + 11 -0.429900 1 O px 41 0.429900 2 O px + 6 -0.425499 1 O py 36 0.425499 2 O py + + Vector 34 Occ=0.000000D+00 E= 4.593688D+00 Symmetry=b1g + MO Center= 1.2D-16, -1.1D-16, 2.8D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.661036 1 O f 2 59 -0.661036 2 O f 2 + 23 -0.091615 1 O d 2 53 -0.091615 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 4.593688D+00 Symmetry=b2g + MO Center= -6.6D-18, 8.8D-19, 2.8D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.661036 1 O f -2 55 -0.661036 2 O f -2 + 19 -0.091615 1 O d -2 49 -0.091615 2 O d -2 + + Vector 36 Occ=0.000000D+00 E= 4.658562D+00 Symmetry=eu + MO Center= 3.2D-17, 7.8D-18, 7.1D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.591657 1 O f 1 58 0.591657 2 O f 1 + 17 0.223878 1 O d 1 47 -0.223878 2 O d 1 + 8 0.191705 1 O px 38 0.191705 2 O px + 22 -0.171498 1 O d 1 52 0.171498 2 O d 1 + 26 -0.123957 1 O f -1 56 -0.123957 2 O f -1 + + Vector 37 Occ=0.000000D+00 E= 4.658562D+00 Symmetry=eu + MO Center= -3.4D-18, 8.7D-18, 2.0D-15, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.591657 1 O f -1 56 0.591657 2 O f -1 + 15 0.223878 1 O d -1 45 -0.223878 2 O d -1 + 9 -0.191705 1 O py 39 -0.191705 2 O py + 20 -0.171498 1 O d -1 50 0.171498 2 O d -1 + 28 0.123957 1 O f 1 58 0.123957 2 O f 1 + + Vector 38 Occ=0.000000D+00 E= 4.734734D+00 Symmetry=a2u + MO Center= 3.2D-17, 1.4D-17, -1.2D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.274475 1 O s 34 -3.274475 2 O s + 10 2.063576 1 O pz 40 2.063576 2 O pz + 13 1.158451 1 O pz 43 1.158451 2 O pz + 21 0.971347 1 O d 0 51 -0.971347 2 O d 0 + 7 -0.827620 1 O pz 37 -0.827620 2 O pz + + Vector 39 Occ=0.000000D+00 E= 4.890137D+00 Symmetry=a1g + MO Center= 2.6D-17, 2.0D-17, 2.7D-15, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.501384 1 O f 0 57 -0.501384 2 O f 0 + 16 0.422214 1 O d 0 46 0.422214 2 O d 0 + 21 -0.230334 1 O d 0 51 -0.230334 2 O d 0 + 7 -0.215881 1 O pz 37 0.215881 2 O pz + 2 -0.205078 1 O s 32 -0.205078 2 O s + + Vector 40 Occ=0.000000D+00 E= 4.949798D+00 Symmetry=eu + MO Center= 6.9D-17, 2.3D-16, 1.5D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.667871 1 O f -3 54 0.667871 2 O f -3 + 30 -0.204862 1 O f 3 60 -0.204862 2 O f 3 + + Vector 41 Occ=0.000000D+00 E= 4.949798D+00 Symmetry=eu + MO Center= -1.3D-17, -7.9D-18, 1.6D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.667871 1 O f 3 60 0.667871 2 O f 3 + 24 0.204862 1 O f -3 54 0.204862 2 O f -3 + + Vector 42 Occ=0.000000D+00 E= 5.196158D+00 Symmetry=eg + MO Center= 4.5D-17, 2.5D-16, -1.6D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.684267 1 O f 3 60 -0.684267 2 O f 3 + 24 0.210621 1 O f -3 54 -0.210621 2 O f -3 + + Vector 43 Occ=0.000000D+00 E= 5.196158D+00 Symmetry=eg + MO Center= -3.0D-17, 4.6D-17, -1.5D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.684267 1 O f -3 54 -0.684267 2 O f -3 + 30 -0.210621 1 O f 3 60 0.210621 2 O f 3 + + Vector 44 Occ=0.000000D+00 E= 5.718302D+00 Symmetry=b2u + MO Center= -2.0D-17, -1.2D-17, -6.1D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.722561 1 O f 2 59 0.722561 2 O f 2 + 18 0.272038 1 O d 2 48 -0.272038 2 O d 2 + 23 -0.033491 1 O d 2 53 0.033491 2 O d 2 + + Vector 45 Occ=0.000000D+00 E= 5.718302D+00 Symmetry=b1u + MO Center= -9.5D-17, -2.1D-16, 9.2D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.722561 1 O f -2 55 0.722561 2 O f -2 + 14 0.272038 1 O d -2 44 -0.272038 2 O d -2 + 19 -0.033491 1 O d -2 49 0.033491 2 O d -2 + + Vector 46 Occ=0.000000D+00 E= 5.792809D+00 Symmetry=a2u + MO Center= -3.6D-18, 1.3D-17, 4.9D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.945435 1 O s 34 -3.945435 2 O s + 10 1.930943 1 O pz 40 1.930943 2 O pz + 13 1.623540 1 O pz 43 1.623540 2 O pz + 21 1.427729 1 O d 0 51 -1.427729 2 O d 0 + 27 0.776729 1 O f 0 57 0.776729 2 O f 0 + + Vector 47 Occ=0.000000D+00 E= 6.096773D+00 Symmetry=b1g + MO Center= -4.8D-17, -2.1D-16, 1.0D-14, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.817563 1 O d 2 48 0.817563 2 O d 2 + 23 -0.374485 1 O d 2 53 -0.374485 2 O d 2 + + Vector 48 Occ=0.000000D+00 E= 6.096773D+00 Symmetry=b2g + MO Center= 1.5D-17, -2.3D-18, 1.8D-14, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.817563 1 O d -2 44 0.817563 2 O d -2 + 19 -0.374485 1 O d -2 49 -0.374485 2 O d -2 + + Vector 49 Occ=0.000000D+00 E= 6.310006D+00 Symmetry=b2u + MO Center= -3.3D-17, -1.5D-17, -1.0D-14, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.788740 1 O d 2 48 -0.788740 2 O d 2 + 23 -0.508741 1 O d 2 53 0.508741 2 O d 2 + 29 -0.296658 1 O f 2 59 -0.296658 2 O f 2 + + Vector 50 Occ=0.000000D+00 E= 6.310006D+00 Symmetry=b1u + MO Center= -9.5D-16, -2.2D-15, -1.9D-14, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.788740 1 O d -2 44 -0.788740 2 O d -2 + 19 -0.508741 1 O d -2 49 0.508741 2 O d -2 + 25 -0.296657 1 O f -2 55 -0.296657 2 O f -2 + + Vector 51 Occ=0.000000D+00 E= 6.318042D+00 Symmetry=eg + MO Center= -3.3D-16, 5.3D-16, 2.1D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.657048 1 O d -1 45 0.657048 2 O d -1 + 17 0.510019 1 O d 1 47 0.510019 2 O d 1 + 20 -0.489129 1 O d -1 50 -0.489129 2 O d -1 + 22 -0.379676 1 O d 1 52 -0.379676 2 O d 1 + 12 -0.192329 1 O py 42 0.192329 2 O py + + Vector 52 Occ=0.000000D+00 E= 6.318042D+00 Symmetry=eg + MO Center= 1.5D-15, 1.8D-15, 3.2D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.657048 1 O d 1 47 0.657048 2 O d 1 + 15 -0.510019 1 O d -1 45 -0.510019 2 O d -1 + 22 -0.489129 1 O d 1 52 -0.489129 2 O d 1 + 20 0.379676 1 O d -1 50 0.379676 2 O d -1 + 11 0.192329 1 O px 41 -0.192329 2 O px + + Vector 53 Occ=0.000000D+00 E= 6.420681D+00 Symmetry=eu + MO Center= -8.2D-19, 9.4D-19, -1.7D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.674384 1 O d -1 45 -0.674384 2 O d -1 + 17 0.447680 1 O d 1 47 -0.447680 2 O d 1 + 20 -0.316458 1 O d -1 50 0.316458 2 O d -1 + 22 -0.210076 1 O d 1 52 0.210076 2 O d 1 + 26 -0.172521 1 O f -1 56 -0.172521 2 O f -1 + + Vector 54 Occ=0.000000D+00 E= 6.420681D+00 Symmetry=eu + MO Center= 2.9D-17, 2.7D-17, -3.0D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.674384 1 O d 1 47 -0.674384 2 O d 1 + 15 -0.447680 1 O d -1 45 0.447680 2 O d -1 + 22 -0.316458 1 O d 1 52 0.316458 2 O d 1 + 20 0.210076 1 O d -1 50 -0.210076 2 O d -1 + 28 -0.172521 1 O f 1 58 -0.172521 2 O f 1 + + Vector 55 Occ=0.000000D+00 E= 6.657509D+00 Symmetry=a2u + MO Center= -2.7D-17, -2.4D-17, 1.9D-15, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.815344 1 O s 32 -0.815344 2 O s + 16 -0.719115 1 O d 0 46 0.719115 2 O d 0 + 3 -0.656851 1 O s 33 0.656851 2 O s + 1 0.651585 1 O s 31 -0.651585 2 O s + 4 -0.444261 1 O s 34 0.444261 2 O s + + Vector 56 Occ=0.000000D+00 E= 6.948525D+00 Symmetry=a1g + MO Center= 2.7D-17, 4.0D-17, 7.1D-16, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.786556 1 O s 32 1.786556 2 O s + 3 -1.585449 1 O s 33 -1.585449 2 O s + 1 1.453617 1 O s 31 1.453617 2 O s + 4 -0.655122 1 O s 34 -0.655122 2 O s + 16 -0.268632 1 O d 0 46 -0.268632 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.204711D+00 Symmetry=eg + MO Center= -1.5D-18, -2.8D-17, -3.7D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.885799 1 O f 1 58 -0.885799 2 O f 1 + 22 0.841125 1 O d 1 52 0.841125 2 O d 1 + 8 -0.574040 1 O px 38 0.574040 2 O px + 26 0.458800 1 O f -1 56 -0.458800 2 O f -1 + 20 0.435661 1 O d -1 50 0.435661 2 O d -1 + + Vector 58 Occ=0.000000D+00 E= 7.204711D+00 Symmetry=eg + MO Center= -3.6D-17, -1.7D-17, -3.4D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.885799 1 O f -1 56 -0.885799 2 O f -1 + 20 0.841125 1 O d -1 50 0.841125 2 O d -1 + 9 0.574040 1 O py 39 -0.574040 2 O py + 28 -0.458800 1 O f 1 58 0.458800 2 O f 1 + 22 -0.435661 1 O d 1 52 -0.435661 2 O d 1 + + Vector 59 Occ=0.000000D+00 E= 7.591042D+00 Symmetry=a1g + MO Center= -5.1D-19, 2.8D-20, -6.0D-15, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.382531 1 O s 32 1.382531 2 O s + 1 0.906327 1 O s 31 0.906327 2 O s + 21 -0.799065 1 O d 0 51 -0.799065 2 O d 0 + 16 0.782754 1 O d 0 46 0.782754 2 O d 0 + 3 -0.577602 1 O s 4 -0.578207 1 O s + + Vector 60 Occ=0.000000D+00 E= 1.218052D+01 Symmetry=a2u + MO Center= 2.7D-19, 1.2D-19, -3.3D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.402502 1 O s 32 -3.402502 2 O s + 10 2.906208 1 O pz 40 2.906208 2 O pz + 1 2.267744 1 O s 31 -2.267744 2 O s + 3 -2.001796 1 O s 33 2.001796 2 O s + 21 1.546442 1 O d 0 51 -1.546442 2 O d 0 + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 6 7 5 8 9 10 - overlap 1.000 1.000 0.999 0.999 0.794 0.794 0.999 0.724 0.724 0.998 + beta 1 2 3 4 7 6 5 9 8 10 + overlap 1.000 1.000 0.999 0.999 0.959 0.959 0.999 0.767 0.767 0.998 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 13 12 14 15 16 17 18 19 20 - overlap 0.998 0.925 0.925 0.996 0.995 0.995 0.996 1.000 1.000 1.000 + beta 11 12 13 14 16 15 17 18 19 20 + overlap 0.998 0.998 0.998 0.996 0.997 0.997 0.996 1.000 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 30 29 - overlap 0.986 0.986 1.000 1.000 1.000 1.000 0.995 0.995 0.799 0.799 + beta 22 21 23 24 25 26 27 28 30 29 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 33 32 34 35 36 37 38 39 41 - overlap 1.000 0.728 0.728 1.000 1.000 0.943 0.943 1.000 1.000 0.754 + overlap 1.000 1.000 1.000 1.000 1.000 0.993 0.993 1.000 1.000 1.000 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 43 42 44 45 46 47 48 49 50 - overlap 0.754 0.894 0.894 0.999 0.999 1.000 1.000 1.000 0.999 0.999 + beta 40 42 43 44 45 46 47 48 49 50 + overlap 1.000 1.000 1.000 0.999 0.999 1.000 1.000 1.000 0.999 0.999 alpha 51 52 53 54 55 56 57 58 59 60 - beta 52 51 53 54 55 56 58 57 59 60 - overlap 0.915 0.915 0.888 0.888 1.000 1.000 0.920 0.920 1.000 1.000 + beta 51 52 54 53 55 56 57 58 59 60 + overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- @@ -4154,8 +9153,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 41.522848847127 0.000000000000 0.000000000000 - 0.000000000000 41.522848847127 0.000000000000 + 41.522849771930 0.000000000000 0.000000000000 + 0.000000000000 41.522849771930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -4163,25 +9162,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -9.000000 -7.000000 16.000000 + 0 0 0 0 -0.000000 -9.000000 -7.000000 16.000000 - 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 + 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 -7.370541 -4.266217 -3.104324 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 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 -7.370541 -4.266217 -3.104324 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -7.766039 -16.174167 -12.359904 20.768031 + 2 0 1 1 0.000000 0.000000 -0.000000 0.000000 + 2 0 0 2 -7.766039 -16.174167 -12.359904 20.768032 - - Parallel integral file used 7 records with 0 large values - Line search: - step= 1.00 grad=-1.2D-06 hess=-8.2D-08 energy= -150.380944 mode=accept + step= 1.00 grad=-1.2D-06 hess=-8.3D-08 energy= -150.380944 mode=accept new step= 1.00 predicted energy= -150.380944 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 + no constraints, skipping 0.000000000000000E+000 -------- Step 3 @@ -4195,8 +9194,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -1.13929889 - 2 O 8.0000 0.00000000 0.00000000 1.13929889 + 1 O 8.0000 0.00000000 0.00000000 -1.13929890 + 2 O 8.0000 0.00000000 0.00000000 1.13929890 Atomic Mass ----------- @@ -4204,7 +9203,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 28.0874495466 + Effective nuclear repulsion energy (a.u.) 28.0874492338 Nuclear Dipole moment (a.u.) ---------------------------- @@ -4233,9 +9232,95 @@ File balance: exchanges= 0 moved= 0 time= 0.0 + + Summary of "ao basis" -> "cc-pvtz" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O cc-pvtz 10 30 4s3p2d1f + + + Symmetry analysis of basis + -------------------------- + + a1g 10 + a1u 0 + a2g 0 + a2u 10 + b1g 3 + b1u 3 + b2g 3 + b2u 3 + eg 14 + eu 14 + + The DFT is already converged - Total DFT energy = -150.380944480038 + Total DFT energy = -150.380944462710 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 16 + Alpha electrons : 9 + Beta electrons : 7 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 20 + 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: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 6.0 590 + Grid pruning is: on + Number of quadrature shells: 70 + 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 30 iters 30 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 @@ -4263,14 +9348,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.35 | + | CPU | 0.00 | 0.04 | ---------------------------------------- - | WALL | 0.00 | 0.35 | + | WALL | 0.00 | 0.04 | ---------------------------------------- + no constraints, skipping 0.000000000000000E+000 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -150.38094448 -1.2D-06 0.00009 0.00009 0.00034 0.00058 14.3 +@ 3 -150.38094446 -1.2D-06 0.00009 0.00009 0.00034 0.00058 6.5 ok ok ok ok @@ -4292,7 +9378,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -150.38094448 -1.2D-06 0.00009 0.00009 0.00034 0.00058 14.3 +@ 3 -150.38094446 -1.2D-06 0.00009 0.00009 0.00034 0.00058 6.5 ok ok ok ok @@ -4315,8 +9401,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 -1.13929889 - 2 O 8.0000 0.00000000 0.00000000 1.13929889 + 1 O 8.0000 0.00000000 0.00000000 -1.13929890 + 2 O 8.0000 0.00000000 0.00000000 1.13929890 Atomic Mass ----------- @@ -4324,7 +9410,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 O 15.994910 - Effective nuclear repulsion energy (a.u.) 28.0874495466 + Effective nuclear repulsion energy (a.u.) 28.0874492338 Nuclear Dipole moment (a.u.) ---------------------------- @@ -4377,12 +9463,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - Open shell DFT detected - NWChem Finite-difference Hessian - -------------------------------- - + NWChem Analytic Hessian + ----------------------- NWChem DFT Module @@ -4393,45 +9477,1237 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - The DFT is already converged - Total DFT energy = -150.380944480038 + Summary of "ao basis" -> "cc-pvtz" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O cc-pvtz 10 30 4s3p2d1f - Saving state for dft with suffix hess - ./o2_ccca.movecs - - - initial hessian - - zero matrix - - - atom: 2 xyz: 1(+) wall time: 14.3 date: Wed Aug 3 14:24:07 2011 - - - NWChem DFT Module - ----------------- - - - O2, ccCA test - - Caching 1-el integrals - Time after variat. SCF: 5.0 - Time prior to 1st pass: 5.0 + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 16 + Alpha electrons : 9 + Beta electrons : 7 + Charge : 0 + Spin multiplicity: 3 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 60 + number of shells: 20 + Convergence on energy requested: 1.00D-07 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 1.00D-06 + + 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: fine + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 70 7.0 590 + Grid pruning is: on + Number of quadrature shells: 140 + 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 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-11 + AO Gaussian exp screening on grid/accAOfunc: 16 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-12 - Total DFT energy = -150.380944432236 - One electron energy = -262.015886111762 - Coulomb energy = 100.587187496459 - Exchange-Corr. energy = -17.039424880066 - Nuclear repulsion energy = 28.087179063133 + Loading old vectors from job with title : - Numeric. integr. density = 15.999999964516 +O2, ccCA test - Total iterative time = 0.7s + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 + Grid_pts file = /scratch/o2_ccca.gridpts.00 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 2 Max. recs in file = 33775025 + + Grid integrated density: 15.999999972696 + Requested integration accuracy: 0.10E-13 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 0.00 0 + Stack Space remaining (MW): 131.07 131071388 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -150.3809444919 -1.78D+02 1.30D-06 1.14D-08 6.7 + 1.04D-06 1.15D-08 + Grid integrated density: 15.999999972696 + Requested integration accuracy: 0.10E-13 + d= 0,ls=0.0,diis 2 -150.3809444930 -1.09D-09 6.90D-07 9.64D-09 6.8 + 4.32D-07 6.54D-09 + + + Total DFT energy = -150.380944493029 + One electron energy = -262.015399298196 + Coulomb energy = 100.586304958199 + Exchange-Corr. energy = -17.039299386832 + Nuclear repulsion energy = 28.087449233800 + + Numeric. integr. density = 15.999999972696 + + Total iterative time = 0.2s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 1 Occ=1.000000D+00 E=-1.929032D+01 + MO Center= -7.1D-19, -4.4D-19, -1.6D-11, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686246 1 O s 31 0.686246 2 O s + 3 0.036842 1 O s 33 0.036842 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.929011D+01 + MO Center= 9.8D-19, -3.4D-19, 1.6D-11, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685224 1 O s 31 -0.685224 2 O s + 3 0.037336 1 O s 33 -0.037336 2 O s + + Vector 3 Occ=1.000000D+00 E=-1.310855D+00 + MO Center= 2.1D-16, -4.1D-16, 3.2D-15, r^2= 4.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.366096 1 O s 32 0.366096 2 O s + 4 0.148260 1 O s 34 0.148260 2 O s + 10 0.112703 1 O pz 40 -0.112703 2 O pz + 3 0.106473 1 O s 33 0.106473 2 O s + 7 0.098257 1 O pz 37 -0.098257 2 O pz + + Vector 4 Occ=1.000000D+00 E=-8.419676D-01 + MO Center= -5.4D-16, 1.7D-16, 5.8D-15, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.414608 1 O s 32 -0.414608 2 O s + 4 0.325719 1 O s 34 -0.325719 2 O s + 3 0.126274 1 O s 33 -0.126274 2 O s + 10 -0.079006 1 O pz 40 -0.079006 2 O pz + 7 -0.075640 1 O pz 37 -0.075640 2 O pz + + Vector 5 Occ=1.000000D+00 E=-5.689095D-01 + MO Center= -2.9D-16, 4.8D-15, 4.7D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.320573 1 O py 39 0.320573 2 O py + 6 0.269736 1 O py 36 0.269736 2 O py + 12 0.180204 1 O py 42 0.180204 2 O py + + Vector 6 Occ=1.000000D+00 E=-5.689095D-01 + MO Center= -8.9D-16, 2.0D-16, 2.8D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.320573 1 O px 38 0.320573 2 O px + 5 0.269736 1 O px 35 0.269736 2 O px + 11 0.180204 1 O px 41 0.180204 2 O px + + Vector 7 Occ=1.000000D+00 E=-5.543839D-01 + MO Center= 7.4D-16, -4.7D-15, -8.3D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.310228 1 O pz 40 -0.310228 2 O pz + 7 0.268237 1 O pz 37 -0.268237 2 O pz + 4 -0.224888 1 O s 34 -0.224888 2 O s + 13 0.160642 1 O pz 43 -0.160642 2 O pz + 2 -0.124896 1 O s 32 -0.124896 2 O s + + Vector 8 Occ=1.000000D+00 E=-3.128389D-01 + MO Center= 3.6D-17, 1.3D-16, -5.6D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.351369 1 O py 39 -0.351369 2 O py + 12 0.302081 1 O py 42 -0.302081 2 O py + 6 0.297470 1 O py 36 -0.297470 2 O py + 8 0.108600 1 O px 38 -0.108600 2 O px + 11 0.093366 1 O px 41 -0.093366 2 O px + + Vector 9 Occ=1.000000D+00 E=-3.128389D-01 + MO Center= 1.8D-16, 1.8D-16, -2.4D-15, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.351369 1 O px 38 -0.351369 2 O px + 11 0.302081 1 O px 41 -0.302081 2 O px + 5 0.297470 1 O px 35 -0.297470 2 O px + 9 -0.108600 1 O py 39 0.108600 2 O py + 12 -0.093366 1 O py 42 0.093366 2 O py + + Vector 10 Occ=0.000000D+00 E= 1.803584D-01 + MO Center= -7.6D-16, -8.6D-16, 3.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.483178 1 O s 34 -1.483178 2 O s + 13 1.231127 1 O pz 43 1.231127 2 O pz + 10 0.362182 1 O pz 40 0.362182 2 O pz + 7 0.255049 1 O pz 37 0.255049 2 O pz + 2 0.246727 1 O s 32 -0.246727 2 O s + + Vector 11 Occ=0.000000D+00 E= 4.935031D-01 + MO Center= 1.5D-15, -5.4D-15, -5.7D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.031596 1 O s 34 -2.031596 2 O s + 13 1.821812 1 O pz 43 1.821812 2 O pz + 10 -0.313206 1 O pz 40 -0.313206 2 O pz + 7 -0.297778 1 O pz 37 -0.297778 2 O pz + 21 0.281119 1 O d 0 51 -0.281119 2 O d 0 + + Vector 12 Occ=0.000000D+00 E= 4.962720D-01 + MO Center= 2.8D-16, 9.3D-18, 3.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.701952 1 O px 41 0.701952 2 O px + 8 -0.494591 1 O px 38 -0.494591 2 O px + 5 -0.185828 1 O px 35 -0.185828 2 O px + 12 0.054973 1 O py 42 0.054973 2 O py + 22 0.052497 1 O d 1 52 -0.052497 2 O d 1 + + Vector 13 Occ=0.000000D+00 E= 4.962720D-01 + MO Center= -7.6D-17, 3.3D-17, -1.4D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.701952 1 O py 42 0.701952 2 O py + 9 -0.494591 1 O py 39 -0.494591 2 O py + 6 -0.185828 1 O py 36 -0.185828 2 O py + 11 -0.054973 1 O px 41 -0.054973 2 O px + 20 -0.052497 1 O d -1 50 0.052497 2 O d -1 + + Vector 14 Occ=0.000000D+00 E= 5.484975D-01 + MO Center= 2.0D-16, 1.3D-16, 5.6D-14, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 0.993322 1 O pz 43 -0.993322 2 O pz + 10 -0.460080 1 O pz 40 0.460080 2 O pz + 4 -0.442119 1 O s 34 -0.442119 2 O s + 2 0.138532 1 O s 32 0.138532 2 O s + 7 -0.132476 1 O pz 37 0.132476 2 O pz + + Vector 15 Occ=0.000000D+00 E= 6.119945D-01 + MO Center= 3.2D-15, 5.1D-15, 1.4D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.109348 1 O py 42 -1.109348 2 O py + 11 0.657682 1 O px 41 -0.657682 2 O px + 9 -0.414370 1 O py 39 0.414370 2 O py + 8 -0.245661 1 O px 38 0.245661 2 O px + 6 -0.158148 1 O py 36 0.158148 2 O py + + Vector 16 Occ=0.000000D+00 E= 6.119945D-01 + MO Center= -3.1D-15, 1.5D-15, -2.2D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.109348 1 O px 41 -1.109348 2 O px + 12 -0.657682 1 O py 42 0.657682 2 O py + 8 -0.414370 1 O px 38 0.414370 2 O px + 9 0.245661 1 O py 39 -0.245661 2 O py + 5 -0.158148 1 O px 35 0.158148 2 O px + + Vector 17 Occ=0.000000D+00 E= 6.573886D-01 + MO Center= 1.1D-16, 6.1D-16, 7.7D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.902168 1 O s 4 -0.901906 1 O s + 32 0.902168 2 O s 34 -0.901906 2 O s + 1 0.314983 1 O s 31 0.314983 2 O s + 3 0.180887 1 O s 33 0.180887 2 O s + 13 -0.169882 1 O pz 43 0.169882 2 O pz + + Vector 18 Occ=0.000000D+00 E= 1.199792D+00 + MO Center= -5.7D-16, -4.7D-16, -6.1D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.362255 1 O s 34 -5.362255 2 O s + 13 2.401656 1 O pz 43 2.401656 2 O pz + 2 -1.094631 1 O s 32 1.094631 2 O s + 10 0.478509 1 O pz 40 0.478509 2 O pz + 1 -0.393794 1 O s 31 0.393794 2 O s + + Vector 19 Occ=0.000000D+00 E= 1.201290D+00 + MO Center= -5.1D-18, -5.7D-16, 3.6D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.647519 1 O d -2 49 0.647519 2 O d -2 + + Vector 20 Occ=0.000000D+00 E= 1.201290D+00 + MO Center= -6.3D-17, -8.6D-17, 7.4D-18, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.647519 1 O d 2 53 0.647519 2 O d 2 + + Vector 21 Occ=0.000000D+00 E= 1.285290D+00 + MO Center= -1.5D-17, -3.5D-16, -5.1D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.592482 1 O d -1 50 -0.592482 2 O d -1 + 9 -0.129657 1 O py 39 -0.129657 2 O py + 6 -0.092294 1 O py 36 -0.092294 2 O py + + Vector 22 Occ=0.000000D+00 E= 1.285290D+00 + MO Center= -3.0D-16, 4.3D-16, 1.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.592482 1 O d 1 52 -0.592482 2 O d 1 + 8 0.129657 1 O px 38 0.129657 2 O px + 5 0.092294 1 O px 35 0.092294 2 O px + + Vector 23 Occ=0.000000D+00 E= 1.598469D+00 + MO Center= 7.8D-18, -4.0D-16, -3.7D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.780462 1 O d -2 49 -0.780462 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 1.598469D+00 + MO Center= 3.8D-16, -5.6D-17, 3.9D-16, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.780462 1 O d 2 53 -0.780462 2 O d 2 + + Vector 25 Occ=0.000000D+00 E= 2.082980D+00 + MO Center= 4.4D-17, -2.1D-17, -3.7D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.836512 1 O d 0 51 0.836512 2 O d 0 + 13 0.643013 1 O pz 43 -0.643013 2 O pz + 2 -0.639171 1 O s 32 -0.639171 2 O s + 10 -0.496256 1 O pz 40 0.496256 2 O pz + 4 0.317681 1 O s 34 0.317681 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.126329D+00 + MO Center= -7.6D-16, -1.1D-15, 3.5D-14, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.338884 1 O s 34 -4.338884 2 O s + 13 2.191762 1 O pz 43 2.191762 2 O pz + 21 1.510248 1 O d 0 51 -1.510248 2 O d 0 + 10 0.957697 1 O pz 40 0.957697 2 O pz + 7 0.252019 1 O pz 37 0.252019 2 O pz + + Vector 27 Occ=0.000000D+00 E= 2.154830D+00 + MO Center= 7.9D-16, 1.2D-15, -2.9D-16, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.966477 1 O d -1 50 0.966477 2 O d -1 + 22 -0.616312 1 O d 1 52 -0.616312 2 O d 1 + 12 0.548328 1 O py 42 -0.548328 2 O py + 11 0.349662 1 O px 41 -0.349662 2 O px + 6 0.096291 1 O py 36 -0.096291 2 O py + + Vector 28 Occ=0.000000D+00 E= 2.154830D+00 + MO Center= 4.0D-16, -2.6D-16, 2.7D-15, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.966477 1 O d 1 52 0.966477 2 O d 1 + 20 0.616312 1 O d -1 50 0.616312 2 O d -1 + 11 -0.548328 1 O px 41 0.548328 2 O px + 12 0.349662 1 O py 42 -0.349662 2 O py + 5 -0.096291 1 O px 35 0.096291 2 O px + + Vector 29 Occ=0.000000D+00 E= 3.382108D+00 + MO Center= 2.4D-16, 8.5D-17, 6.8D-16, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.790660 1 O py 39 0.790660 2 O py + 6 -0.680789 1 O py 36 -0.680789 2 O py + 8 0.598856 1 O px 38 0.598856 2 O px + 5 -0.515638 1 O px 35 -0.515638 2 O px + 12 -0.292769 1 O py 42 -0.292769 2 O py + + Vector 30 Occ=0.000000D+00 E= 3.382108D+00 + MO Center= 1.7D-17, -1.2D-16, 4.7D-15, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.790660 1 O px 38 0.790660 2 O px + 5 -0.680789 1 O px 35 -0.680789 2 O px + 9 -0.598856 1 O py 39 -0.598856 2 O py + 6 0.515638 1 O py 36 0.515638 2 O py + 11 -0.292769 1 O px 41 -0.292769 2 O px + + Vector 31 Occ=0.000000D+00 E= 3.562187D+00 + MO Center= -4.4D-18, 9.3D-19, 2.3D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.908957 1 O pz 40 0.908957 2 O pz + 7 0.838791 1 O pz 37 -0.838791 2 O pz + 13 0.472930 1 O pz 43 -0.472930 2 O pz + 27 0.184518 1 O f 0 57 -0.184518 2 O f 0 + 4 -0.078713 1 O s 34 -0.078713 2 O s + + Vector 32 Occ=0.000000D+00 E= 3.666305D+00 + MO Center= 9.0D-17, 4.5D-16, -1.3D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.080029 1 O py 39 -1.080029 2 O py + 6 -0.830313 1 O py 36 0.830313 2 O py + 12 -0.493606 1 O py 42 0.493606 2 O py + 8 -0.201575 1 O px 38 0.201575 2 O px + 20 0.181055 1 O d -1 50 0.181055 2 O d -1 + + Vector 33 Occ=0.000000D+00 E= 3.666305D+00 + MO Center= -1.2D-16, 5.5D-17, -5.6D-15, r^2= 9.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.080029 1 O px 38 -1.080029 2 O px + 5 -0.830313 1 O px 35 0.830313 2 O px + 11 -0.493606 1 O px 41 0.493606 2 O px + 9 0.201575 1 O py 39 -0.201575 2 O py + 22 -0.181055 1 O d 1 52 -0.181055 2 O d 1 + + Vector 34 Occ=0.000000D+00 E= 4.552556D+00 + MO Center= -1.9D-15, 1.8D-15, -4.4D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.661053 1 O f 2 59 -0.661053 2 O f 2 + 23 -0.087575 1 O d 2 53 -0.087575 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 4.552556D+00 + MO Center= -5.6D-16, -2.6D-15, 9.3D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.661053 1 O f -2 55 -0.661053 2 O f -2 + 19 -0.087575 1 O d -2 49 -0.087575 2 O d -2 + + Vector 36 Occ=0.000000D+00 E= 4.625495D+00 + MO Center= 3.3D-15, 8.0D-16, -5.0D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.508095 1 O f 1 58 0.508095 2 O f 1 + 26 -0.327251 1 O f -1 56 -0.327251 2 O f -1 + 17 0.193999 1 O d 1 47 -0.193999 2 O d 1 + 8 0.156004 1 O px 38 0.156004 2 O px + 22 -0.148984 1 O d 1 52 0.148984 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 4.625495D+00 + MO Center= -8.8D-16, 1.9D-17, 6.9D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.508095 1 O f -1 56 0.508095 2 O f -1 + 28 0.327251 1 O f 1 58 0.327251 2 O f 1 + 15 0.193999 1 O d -1 45 -0.193999 2 O d -1 + 9 -0.156004 1 O py 39 -0.156004 2 O py + 20 -0.148984 1 O d -1 50 0.148984 2 O d -1 + + Vector 38 Occ=0.000000D+00 E= 4.699299D+00 + MO Center= 1.6D-17, -1.9D-16, -6.7D-16, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.284649 1 O s 34 -3.284649 2 O s + 10 2.059416 1 O pz 40 2.059416 2 O pz + 13 1.162509 1 O pz 43 1.162509 2 O pz + 21 0.970282 1 O d 0 51 -0.970282 2 O d 0 + 7 -0.827945 1 O pz 37 -0.827945 2 O pz + + Vector 39 Occ=0.000000D+00 E= 4.857192D+00 + MO Center= -1.2D-17, -5.2D-18, 7.2D-16, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.500639 1 O f 0 57 -0.500639 2 O f 0 + 16 0.424027 1 O d 0 46 0.424027 2 O d 0 + 21 -0.237884 1 O d 0 51 -0.237884 2 O d 0 + 7 -0.214650 1 O pz 37 0.214650 2 O pz + 2 -0.181138 1 O s 32 -0.181138 2 O s + + Vector 40 Occ=0.000000D+00 E= 4.878247D+00 + MO Center= -3.0D-16, -1.2D-16, 9.4D-16, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.696494 1 O f 3 60 0.696494 2 O f 3 + 24 0.053993 1 O f -3 54 0.053993 2 O f -3 + + Vector 41 Occ=0.000000D+00 E= 4.878247D+00 + MO Center= -1.8D-17, -2.0D-16, 7.4D-17, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.696494 1 O f -3 54 0.696494 2 O f -3 + 30 -0.053993 1 O f 3 60 -0.053993 2 O f 3 + + Vector 42 Occ=0.000000D+00 E= 5.120535D+00 + MO Center= -4.9D-17, 3.1D-16, 1.9D-15, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.623584 1 O f -3 54 -0.623584 2 O f -3 + 30 0.351747 1 O f 3 60 -0.351747 2 O f 3 + + Vector 43 Occ=0.000000D+00 E= 5.120535D+00 + MO Center= 5.0D-16, 1.3D-16, -2.8D-15, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.623584 1 O f 3 60 -0.623584 2 O f 3 + 24 -0.351747 1 O f -3 54 0.351747 2 O f -3 + + Vector 44 Occ=0.000000D+00 E= 5.659421D+00 + MO Center= 7.7D-17, 1.6D-16, 2.2D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.711185 1 O f 2 59 0.711185 2 O f 2 + 18 0.300856 1 O d 2 48 -0.300856 2 O d 2 + 23 -0.053686 1 O d 2 53 0.053686 2 O d 2 + + Vector 45 Occ=0.000000D+00 E= 5.659421D+00 + MO Center= -8.2D-17, 7.4D-17, -1.4D-15, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.711185 1 O f -2 55 0.711185 2 O f -2 + 14 0.300856 1 O d -2 44 -0.300856 2 O d -2 + 19 -0.053686 1 O d -2 49 0.053686 2 O d -2 + + Vector 46 Occ=0.000000D+00 E= 5.750145D+00 + MO Center= -1.6D-16, -7.4D-17, -9.3D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.961528 1 O s 34 -3.961528 2 O s + 10 1.924041 1 O pz 40 1.924041 2 O pz + 13 1.631006 1 O pz 43 1.631006 2 O pz + 21 1.427863 1 O d 0 51 -1.427863 2 O d 0 + 27 0.771719 1 O f 0 57 0.771719 2 O f 0 + + Vector 47 Occ=0.000000D+00 E= 5.985903D+00 + MO Center= 3.3D-16, 1.8D-16, 4.3D-14, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.817594 1 O d 2 48 0.817594 2 O d 2 + 23 -0.379233 1 O d 2 53 -0.379233 2 O d 2 + + Vector 48 Occ=0.000000D+00 E= 5.985904D+00 + MO Center= -2.0D-17, 1.2D-17, -3.7D-15, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.817594 1 O d -2 44 0.817594 2 O d -2 + 19 -0.379233 1 O d -2 49 -0.379233 2 O d -2 + + Vector 49 Occ=0.000000D+00 E= 6.207219D+00 + MO Center= 4.2D-16, 1.4D-15, -4.5D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.778200 1 O d 2 48 -0.778200 2 O d 2 + 23 -0.512647 1 O d 2 53 0.512647 2 O d 2 + 29 -0.322950 1 O f 2 59 -0.322950 2 O f 2 + + Vector 50 Occ=0.000000D+00 E= 6.207219D+00 + MO Center= 2.4D-15, -1.2D-15, 4.2D-15, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.778200 1 O d -2 44 -0.778200 2 O d -2 + 19 -0.512647 1 O d -2 49 0.512647 2 O d -2 + 25 -0.322950 1 O f -2 55 -0.322950 2 O f -2 + + Vector 51 Occ=0.000000D+00 E= 6.256683D+00 + MO Center= 2.0D-16, -1.4D-15, 3.1D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.595048 1 O d -1 45 0.595048 2 O d -1 + 17 -0.581678 1 O d 1 47 -0.581678 2 O d 1 + 20 -0.447244 1 O d -1 50 -0.447244 2 O d -1 + 22 0.437195 1 O d 1 52 0.437195 2 O d 1 + 12 -0.176077 1 O py 42 0.176077 2 O py + + Vector 52 Occ=0.000000D+00 E= 6.256683D+00 + MO Center= -3.5D-15, 6.5D-16, 3.2D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.595048 1 O d 1 47 0.595048 2 O d 1 + 15 0.581678 1 O d -1 45 0.581678 2 O d -1 + 22 -0.447244 1 O d 1 52 -0.447244 2 O d 1 + 20 -0.437195 1 O d -1 50 -0.437195 2 O d -1 + 11 0.176077 1 O px 41 -0.176077 2 O px + + Vector 53 Occ=0.000000D+00 E= 6.362737D+00 + MO Center= 5.2D-17, 8.0D-17, -1.9D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.807216 1 O d 1 47 -0.807216 2 O d 1 + 22 -0.381062 1 O d 1 52 0.381062 2 O d 1 + 28 -0.208089 1 O f 1 58 -0.208089 2 O f 1 + 8 -0.112974 1 O px 38 -0.112974 2 O px + 15 0.050874 1 O d -1 45 -0.050874 2 O d -1 + + Vector 54 Occ=0.000000D+00 E= 6.362737D+00 + MO Center= 2.1D-16, -1.6D-16, -4.4D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.807216 1 O d -1 45 -0.807216 2 O d -1 + 20 -0.381062 1 O d -1 50 0.381062 2 O d -1 + 26 -0.208089 1 O f -1 56 -0.208089 2 O f -1 + 9 0.112974 1 O py 39 0.112974 2 O py + 17 -0.050874 1 O d 1 47 0.050874 2 O d 1 + + Vector 55 Occ=0.000000D+00 E= 6.625958D+00 + MO Center= -5.4D-17, -8.0D-17, -2.6D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.811797 1 O s 32 -0.811797 2 O s + 16 -0.715540 1 O d 0 46 0.715540 2 O d 0 + 3 -0.661792 1 O s 33 0.661792 2 O s + 1 0.653221 1 O s 31 -0.653221 2 O s + 4 -0.474727 1 O s 34 0.474727 2 O s + + Vector 56 Occ=0.000000D+00 E= 6.908956D+00 + MO Center= -5.5D-17, -5.2D-17, 2.1D-14, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.828509 1 O s 32 1.828509 2 O s + 3 -1.601385 1 O s 33 -1.601385 2 O s + 1 1.480693 1 O s 31 1.480693 2 O s + 4 -0.674061 1 O s 34 -0.674061 2 O s + 16 -0.248403 1 O d 0 46 -0.248403 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.168292D+00 + MO Center= -7.1D-19, 2.4D-16, -5.1D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.939210 1 O f -1 56 -0.939210 2 O f -1 + 20 0.892155 1 O d -1 50 0.892155 2 O d -1 + 9 0.610322 1 O py 39 -0.610322 2 O py + 28 0.336748 1 O f 1 58 -0.336748 2 O f 1 + 22 0.319876 1 O d 1 52 0.319876 2 O d 1 + + Vector 58 Occ=0.000000D+00 E= 7.168292D+00 + MO Center= -3.3D-17, 1.5D-18, -4.7D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.939210 1 O f 1 58 -0.939210 2 O f 1 + 22 0.892155 1 O d 1 52 0.892155 2 O d 1 + 8 -0.610322 1 O px 38 0.610322 2 O px + 26 -0.336748 1 O f -1 56 0.336748 2 O f -1 + 20 -0.319876 1 O d -1 50 -0.319876 2 O d -1 + + Vector 59 Occ=0.000000D+00 E= 7.545935D+00 + MO Center= -3.7D-17, -6.3D-17, 3.8D-15, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.338833 1 O s 32 1.338833 2 O s + 1 0.867320 1 O s 31 0.867320 2 O s + 21 -0.802732 1 O d 0 51 -0.802732 2 O d 0 + 16 0.788268 1 O d 0 46 0.788268 2 O d 0 + 4 -0.564194 1 O s 34 -0.564194 2 O s + + Vector 60 Occ=0.000000D+00 E= 1.213685D+01 + MO Center= -1.7D-17, -1.2D-17, 1.2D-14, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.403745 1 O s 32 -3.403745 2 O s + 10 2.916225 1 O pz 40 2.916225 2 O pz + 1 2.267578 1 O s 31 -2.267578 2 O s + 3 -2.000003 1 O s 33 2.000003 2 O s + 21 1.553048 1 O d 0 51 -1.553048 2 O d 0 + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.925988D+01 + MO Center= -4.9D-19, -3.5D-19, -1.2D-11, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.687460 1 O s 31 0.687460 2 O s + 3 0.035231 1 O s 33 0.035231 2 O s + + Vector 2 Occ=1.000000D+00 E=-1.925953D+01 + MO Center= 2.9D-18, -5.4D-18, 1.2D-11, r^2= 3.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.686661 1 O s 31 -0.686661 2 O s + 3 0.035515 1 O s 33 -0.035515 2 O s + + Vector 3 Occ=1.000000D+00 E=-1.254440D+00 + MO Center= 2.0D-17, -1.1D-16, 3.5D-15, r^2= 4.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.347514 1 O s 32 0.347514 2 O s + 4 0.155306 1 O s 34 0.155306 2 O s + 10 0.122788 1 O pz 40 -0.122788 2 O pz + 7 0.104892 1 O pz 37 -0.104892 2 O pz + 3 0.098471 1 O s 33 0.098471 2 O s + + Vector 4 Occ=1.000000D+00 E=-7.530252D-01 + MO Center= 1.7D-16, -9.9D-17, -2.8D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.397693 1 O s 32 -0.397693 2 O s + 4 0.327459 1 O s 34 -0.327459 2 O s + 3 0.119277 1 O s 33 -0.119277 2 O s + 10 -0.085745 1 O pz 40 -0.085745 2 O pz + 7 -0.082846 1 O pz 37 -0.082846 2 O pz + + Vector 5 Occ=1.000000D+00 E=-5.156623D-01 + MO Center= 1.6D-16, 2.7D-15, -5.6D-18, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.303525 1 O pz 40 -0.303525 2 O pz + 7 0.262099 1 O pz 37 -0.262099 2 O pz + 4 -0.243009 1 O s 34 -0.243009 2 O s + 13 0.168581 1 O pz 43 -0.168581 2 O pz + 2 -0.125533 1 O s 32 -0.125533 2 O s + + Vector 6 Occ=1.000000D+00 E=-4.667543D-01 + MO Center= -9.9D-16, -1.9D-15, 3.3D-15, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.270087 1 O py 39 0.270087 2 O py + 6 0.225825 1 O py 36 0.225825 2 O py + 12 0.190921 1 O py 42 0.190921 2 O py + 8 0.132571 1 O px 38 0.132571 2 O px + 5 0.110845 1 O px 35 0.110845 2 O px + + Vector 7 Occ=1.000000D+00 E=-4.667543D-01 + MO Center= 6.7D-16, -9.6D-17, 4.2D-16, r^2= 8.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.270087 1 O px 38 0.270087 2 O px + 5 0.225825 1 O px 35 0.225825 2 O px + 11 0.190921 1 O px 41 0.190921 2 O px + 9 -0.132571 1 O py 39 -0.132571 2 O py + 6 -0.110845 1 O py 36 -0.110845 2 O py + + Vector 8 Occ=0.000000D+00 E=-1.176876D-01 + MO Center= -1.7D-17, -2.1D-17, -2.9D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.399245 1 O py 42 -0.399245 2 O py + 9 0.341601 1 O py 39 -0.341601 2 O py + 6 0.291020 1 O py 36 -0.291020 2 O py + + Vector 9 Occ=0.000000D+00 E=-1.176876D-01 + MO Center= -5.4D-17, 3.3D-17, -2.1D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.399245 1 O px 41 -0.399245 2 O px + 8 0.341601 1 O px 38 -0.341601 2 O px + 5 0.291020 1 O px 35 -0.291020 2 O px + + Vector 10 Occ=0.000000D+00 E= 2.185164D-01 + MO Center= -1.6D-15, 1.8D-16, -5.6D-15, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.689098 1 O s 34 -1.689098 2 O s + 13 1.366511 1 O pz 43 1.366511 2 O pz + 10 0.348965 1 O pz 40 0.348965 2 O pz + 2 0.246895 1 O s 32 -0.246895 2 O s + 7 0.234807 1 O pz 37 0.234807 2 O pz + + Vector 11 Occ=0.000000D+00 E= 5.128406D-01 + MO Center= 3.0D-16, -4.1D-15, -1.6D-13, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.983413 1 O s 34 -1.983413 2 O s + 13 1.768708 1 O pz 43 1.768708 2 O pz + 10 -0.332183 1 O pz 40 -0.332183 2 O pz + 7 -0.309861 1 O pz 37 -0.309861 2 O pz + 21 0.283028 1 O d 0 51 -0.283028 2 O d 0 + + Vector 12 Occ=0.000000D+00 E= 5.314866D-01 + MO Center= -9.5D-17, -4.4D-16, 2.4D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.605735 1 O py 42 0.605735 2 O py + 9 -0.451949 1 O py 39 -0.451949 2 O py + 11 0.347445 1 O px 41 0.347445 2 O px + 8 -0.259235 1 O px 38 -0.259235 2 O px + 6 -0.163230 1 O py 36 -0.163230 2 O py + + Vector 13 Occ=0.000000D+00 E= 5.314866D-01 + MO Center= 7.1D-16, -2.6D-16, 1.4D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.605735 1 O px 41 0.605735 2 O px + 8 -0.451949 1 O px 38 -0.451949 2 O px + 12 -0.347445 1 O py 42 -0.347445 2 O py + 9 0.259235 1 O py 39 0.259235 2 O py + 5 -0.163230 1 O px 35 -0.163230 2 O px + + Vector 14 Occ=0.000000D+00 E= 5.578288D-01 + MO Center= 6.9D-17, -2.6D-17, 1.6D-13, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.007031 1 O pz 43 -1.007031 2 O pz + 10 -0.467428 1 O pz 40 0.467428 2 O pz + 4 -0.354411 1 O s 34 -0.354411 2 O s + 7 -0.131288 1 O pz 37 0.131288 2 O pz + 2 0.057482 1 O s 32 0.057482 2 O s + + Vector 15 Occ=0.000000D+00 E= 6.537843D-01 + MO Center= -2.7D-17, 2.9D-15, -1.2D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.273710 1 O py 42 -1.273710 2 O py + 9 -0.516308 1 O py 39 0.516308 2 O py + 6 -0.196295 1 O py 36 0.196295 2 O py + 20 0.047786 1 O d -1 50 0.047786 2 O d -1 + + Vector 16 Occ=0.000000D+00 E= 6.537843D-01 + MO Center= 2.4D-15, 4.1D-17, -2.5D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.273710 1 O px 41 -1.273710 2 O px + 8 -0.516308 1 O px 38 0.516308 2 O px + 5 -0.196295 1 O px 35 0.196295 2 O px + 22 -0.047786 1 O d 1 52 -0.047786 2 O d 1 + + Vector 17 Occ=0.000000D+00 E= 6.794219D-01 + MO Center= -1.4D-16, 2.8D-16, 1.2D-14, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.936356 1 O s 34 -0.936356 2 O s + 2 0.921382 1 O s 32 0.921382 2 O s + 1 0.321580 1 O s 31 0.321580 2 O s + 3 0.177485 1 O s 33 0.177485 2 O s + 21 0.138525 1 O d 0 51 0.138525 2 O d 0 + + Vector 18 Occ=0.000000D+00 E= 1.232967D+00 + MO Center= -4.9D-16, 1.2D-15, -8.1D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 5.377764 1 O s 34 -5.377764 2 O s + 13 2.395757 1 O pz 43 2.395757 2 O pz + 2 -1.105500 1 O s 32 1.105500 2 O s + 10 0.493363 1 O pz 40 0.493363 2 O pz + 1 -0.397875 1 O s 31 0.397875 2 O s + + Vector 19 Occ=0.000000D+00 E= 1.243636D+00 + MO Center= 2.3D-16, -4.5D-16, 3.5D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.649721 1 O d -2 49 0.649721 2 O d -2 + + Vector 20 Occ=0.000000D+00 E= 1.243636D+00 + MO Center= -7.3D-16, 3.1D-16, 3.4D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.649721 1 O d 2 53 0.649721 2 O d 2 + + Vector 21 Occ=0.000000D+00 E= 1.315234D+00 + MO Center= 1.3D-18, 3.5D-16, -1.1D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.516811 1 O d 1 52 -0.516811 2 O d 1 + 20 0.291956 1 O d -1 50 -0.291956 2 O d -1 + 8 0.125634 1 O px 38 0.125634 2 O px + 5 0.086371 1 O px 35 0.086371 2 O px + 9 -0.070973 1 O py 39 -0.070973 2 O py + + Vector 22 Occ=0.000000D+00 E= 1.315234D+00 + MO Center= 2.4D-16, -3.1D-16, 4.5D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.516811 1 O d -1 50 -0.516811 2 O d -1 + 22 -0.291956 1 O d 1 52 0.291956 2 O d 1 + 9 -0.125634 1 O py 39 -0.125634 2 O py + 6 -0.086371 1 O py 36 -0.086371 2 O py + 8 -0.070973 1 O px 38 -0.070973 2 O px + + Vector 23 Occ=0.000000D+00 E= 1.659981D+00 + MO Center= -1.5D-16, -5.5D-16, -3.5D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.784138 1 O d -2 49 -0.784138 2 O d -2 + + Vector 24 Occ=0.000000D+00 E= 1.659981D+00 + MO Center= -1.9D-16, 2.1D-16, -2.9D-15, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.784138 1 O d 2 53 -0.784138 2 O d 2 + + Vector 25 Occ=0.000000D+00 E= 2.114313D+00 + MO Center= 1.3D-17, 3.0D-17, 1.9D-13, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 0.840233 1 O d 0 51 0.840233 2 O d 0 + 2 -0.652682 1 O s 32 -0.652682 2 O s + 13 0.640589 1 O pz 43 -0.640589 2 O pz + 10 -0.496474 1 O pz 40 0.496474 2 O pz + 4 0.321666 1 O s 34 0.321666 2 O s + + Vector 26 Occ=0.000000D+00 E= 2.145770D+00 + MO Center= 3.7D-16, -3.4D-16, -1.9D-13, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 4.295221 1 O s 34 -4.295221 2 O s + 13 2.170125 1 O pz 43 2.170125 2 O pz + 21 1.509459 1 O d 0 51 -1.509459 2 O d 0 + 10 0.958824 1 O pz 40 0.958824 2 O pz + 7 0.254226 1 O pz 37 0.254226 2 O pz + + Vector 27 Occ=0.000000D+00 E= 2.191091D+00 + MO Center= -9.9D-17, 4.4D-16, -3.0D-15, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 1.148850 1 O d -1 50 1.148850 2 O d -1 + 12 0.639207 1 O py 42 -0.639207 2 O py + 6 0.112104 1 O py 36 -0.112104 2 O py + 22 0.064499 1 O d 1 52 0.064499 2 O d 1 + 9 0.036598 1 O py 39 -0.036598 2 O py + + Vector 28 Occ=0.000000D+00 E= 2.191091D+00 + MO Center= -3.5D-16, -1.8D-16, 3.5D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.148850 1 O d 1 52 1.148850 2 O d 1 + 11 -0.639207 1 O px 41 0.639207 2 O px + 5 -0.112104 1 O px 35 0.112104 2 O px + 20 -0.064499 1 O d -1 50 -0.064499 2 O d -1 + 8 -0.036598 1 O px 38 0.036598 2 O px + + Vector 29 Occ=0.000000D+00 E= 3.457540D+00 + MO Center= -2.1D-16, 2.9D-17, 2.3D-15, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.915668 1 O px 38 0.915668 2 O px + 5 -0.800678 1 O px 35 -0.800678 2 O px + 9 -0.352914 1 O py 39 -0.352914 2 O py + 11 -0.335939 1 O px 41 -0.335939 2 O px + 6 0.308595 1 O py 36 0.308595 2 O py + + Vector 30 Occ=0.000000D+00 E= 3.457540D+00 + MO Center= 8.2D-17, -9.1D-17, 1.3D-15, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.915668 1 O py 39 0.915668 2 O py + 6 -0.800678 1 O py 36 -0.800678 2 O py + 8 0.352914 1 O px 38 0.352914 2 O px + 12 -0.335939 1 O py 42 -0.335939 2 O py + 5 -0.308595 1 O px 35 -0.308595 2 O px + + Vector 31 Occ=0.000000D+00 E= 3.583827D+00 + MO Center= 4.3D-18, 3.1D-17, -2.9D-15, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 -0.906477 1 O pz 40 0.906477 2 O pz + 7 0.839220 1 O pz 37 -0.839220 2 O pz + 13 0.469265 1 O pz 43 -0.469265 2 O pz + 27 0.184005 1 O f 0 57 -0.184005 2 O f 0 + 4 -0.078322 1 O s 34 -0.078322 2 O s + + Vector 32 Occ=0.000000D+00 E= 3.743309D+00 + MO Center= -1.5D-17, -2.8D-17, 2.1D-15, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.081752 1 O py 39 -1.081752 2 O py + 6 -0.840658 1 O py 36 0.840658 2 O py + 12 -0.492197 1 O py 42 0.492197 2 O py + 20 0.177167 1 O d -1 50 0.177167 2 O d -1 + 8 -0.149351 1 O px 38 0.149351 2 O px + + Vector 33 Occ=0.000000D+00 E= 3.743309D+00 + MO Center= -1.2D-16, 2.5D-16, -4.7D-15, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.081752 1 O px 38 -1.081752 2 O px + 5 -0.840658 1 O px 35 0.840658 2 O px + 11 -0.492197 1 O px 41 0.492197 2 O px + 22 -0.177167 1 O d 1 52 -0.177167 2 O d 1 + 9 0.149351 1 O py 39 -0.149351 2 O py + + Vector 34 Occ=0.000000D+00 E= 4.593719D+00 + MO Center= 2.2D-16, 1.5D-15, 7.8D-16, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.661036 1 O f 2 59 -0.661036 2 O f 2 + 23 -0.091613 1 O d 2 53 -0.091613 2 O d 2 + + Vector 35 Occ=0.000000D+00 E= 4.593719D+00 + MO Center= -7.2D-17, 8.6D-16, 1.1D-15, r^2= 8.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.661036 1 O f -2 55 -0.661036 2 O f -2 + 19 -0.091613 1 O d -2 49 -0.091613 2 O d -2 + + Vector 36 Occ=0.000000D+00 E= 4.658597D+00 + MO Center= -4.0D-16, -1.0D-15, -8.7D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.516863 1 O f 1 58 0.516863 2 O f 1 + 26 0.313490 1 O f -1 56 0.313490 2 O f -1 + 17 0.195574 1 O d 1 47 -0.195574 2 O d 1 + 8 0.167471 1 O px 38 0.167471 2 O px + 22 -0.149816 1 O d 1 52 0.149816 2 O d 1 + + Vector 37 Occ=0.000000D+00 E= 4.658597D+00 + MO Center= 3.8D-17, -1.4D-15, -1.6D-16, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.516863 1 O f -1 56 0.516863 2 O f -1 + 28 -0.313490 1 O f 1 58 -0.313490 2 O f 1 + 15 0.195574 1 O d -1 45 -0.195574 2 O d -1 + 9 -0.167471 1 O py 39 -0.167471 2 O py + 20 -0.149816 1 O d -1 50 0.149816 2 O d -1 + + Vector 38 Occ=0.000000D+00 E= 4.734769D+00 + MO Center= -4.4D-17, 2.7D-16, 1.9D-15, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.274452 1 O s 34 -3.274452 2 O s + 10 2.063567 1 O pz 40 2.063567 2 O pz + 13 1.158441 1 O pz 43 1.158441 2 O pz + 21 0.971339 1 O d 0 51 -0.971339 2 O d 0 + 7 -0.827621 1 O pz 37 -0.827621 2 O pz + + Vector 39 Occ=0.000000D+00 E= 4.890179D+00 + MO Center= 6.3D-18, 2.3D-18, 1.7D-15, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.501383 1 O f 0 57 -0.501383 2 O f 0 + 16 0.422214 1 O d 0 46 0.422214 2 O d 0 + 21 -0.230330 1 O d 0 51 -0.230330 2 O d 0 + 7 -0.215884 1 O pz 37 0.215884 2 O pz + 2 -0.205082 1 O s 32 -0.205082 2 O s + + Vector 40 Occ=0.000000D+00 E= 4.949828D+00 + MO Center= -3.4D-16, -2.1D-17, -1.2D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.697298 1 O f 3 60 0.697298 2 O f 3 + 24 -0.042372 1 O f -3 54 -0.042372 2 O f -3 + + Vector 41 Occ=0.000000D+00 E= 4.949828D+00 + MO Center= 6.6D-16, 2.4D-16, -1.9D-14, r^2= 8.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.697298 1 O f -3 54 0.697298 2 O f -3 + 30 0.042372 1 O f 3 60 0.042372 2 O f 3 + + Vector 42 Occ=0.000000D+00 E= 5.196188D+00 + MO Center= -2.0D-16, 4.7D-17, 1.1D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 0.715302 1 O f 3 60 -0.715302 2 O f 3 + 24 0.030439 1 O f -3 54 -0.030439 2 O f -3 + + Vector 43 Occ=0.000000D+00 E= 5.196188D+00 + MO Center= 5.6D-16, -2.9D-17, 2.1D-14, r^2= 8.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.715302 1 O f -3 54 -0.715302 2 O f -3 + 30 -0.030439 1 O f 3 60 0.030439 2 O f 3 + + Vector 44 Occ=0.000000D+00 E= 5.718337D+00 + MO Center= -1.5D-16, -1.5D-16, -5.0D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.722565 1 O f 2 59 0.722565 2 O f 2 + 18 0.272028 1 O d 2 48 -0.272028 2 O d 2 + 23 -0.033483 1 O d 2 53 0.033483 2 O d 2 + + Vector 45 Occ=0.000000D+00 E= 5.718337D+00 + MO Center= -6.8D-16, -1.7D-16, 2.6D-16, r^2= 7.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.722565 1 O f -2 55 0.722565 2 O f -2 + 14 0.272028 1 O d -2 44 -0.272028 2 O d -2 + 19 -0.033483 1 O d -2 49 0.033483 2 O d -2 + + Vector 46 Occ=0.000000D+00 E= 5.792839D+00 + MO Center= -3.0D-17, 2.7D-17, -1.5D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 3.945430 1 O s 34 -3.945430 2 O s + 10 1.930948 1 O pz 40 1.930948 2 O pz + 13 1.623537 1 O pz 43 1.623537 2 O pz + 21 1.427730 1 O d 0 51 -1.427730 2 O d 0 + 27 0.776730 1 O f 0 57 0.776730 2 O f 0 + + Vector 47 Occ=0.000000D+00 E= 6.096818D+00 + MO Center= -2.8D-16, 2.8D-19, -5.1D-15, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.817563 1 O d 2 48 0.817563 2 O d 2 + 23 -0.374484 1 O d 2 53 -0.374484 2 O d 2 + + Vector 48 Occ=0.000000D+00 E= 6.096818D+00 + MO Center= -3.9D-18, 4.4D-16, -1.3D-15, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.817563 1 O d -2 44 0.817563 2 O d -2 + 19 -0.374484 1 O d -2 49 -0.374484 2 O d -2 + + Vector 49 Occ=0.000000D+00 E= 6.310046D+00 + MO Center= -3.3D-15, 6.6D-15, 5.1D-15, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.788743 1 O d 2 48 -0.788743 2 O d 2 + 23 -0.508740 1 O d 2 53 0.508740 2 O d 2 + 29 -0.296649 1 O f 2 59 -0.296649 2 O f 2 + + Vector 50 Occ=0.000000D+00 E= 6.310046D+00 + MO Center= 7.7D-15, 9.3D-15, -1.0D-15, r^2= 7.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 0.788743 1 O d -2 44 -0.788743 2 O d -2 + 19 -0.508740 1 O d -2 49 0.508740 2 O d -2 + 25 -0.296649 1 O f -2 55 -0.296649 2 O f -2 + + Vector 51 Occ=0.000000D+00 E= 6.318086D+00 + MO Center= -5.2D-15, -1.2D-14, -4.5D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.675511 1 O d -1 45 0.675511 2 O d -1 + 20 -0.502875 1 O d -1 50 -0.502875 2 O d -1 + 17 -0.485302 1 O d 1 47 -0.485302 2 O d 1 + 22 0.361276 1 O d 1 52 0.361276 2 O d 1 + 12 -0.197733 1 O py 42 0.197733 2 O py + + Vector 52 Occ=0.000000D+00 E= 6.318086D+00 + MO Center= 7.8D-16, -3.0D-15, 1.5D-14, r^2= 7.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.675511 1 O d 1 47 0.675511 2 O d 1 + 22 -0.502875 1 O d 1 52 -0.502875 2 O d 1 + 15 0.485302 1 O d -1 45 0.485302 2 O d -1 + 20 -0.361276 1 O d -1 50 -0.361276 2 O d -1 + 11 0.197733 1 O px 41 -0.197733 2 O px + + Vector 53 Occ=0.000000D+00 E= 6.420722D+00 + MO Center= 3.3D-16, -2.2D-16, -1.3D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.716182 1 O d 1 47 -0.716182 2 O d 1 + 15 0.377222 1 O d -1 45 -0.377222 2 O d -1 + 22 -0.336071 1 O d 1 52 0.336071 2 O d 1 + 28 -0.183212 1 O f 1 58 -0.183212 2 O f 1 + 20 -0.177013 1 O d -1 50 0.177013 2 O d -1 + + Vector 54 Occ=0.000000D+00 E= 6.420722D+00 + MO Center= -1.7D-16, -1.5D-16, 4.4D-14, r^2= 7.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.716182 1 O d -1 45 -0.716182 2 O d -1 + 17 -0.377222 1 O d 1 47 0.377222 2 O d 1 + 20 -0.336071 1 O d -1 50 0.336071 2 O d -1 + 26 -0.183212 1 O f -1 56 -0.183212 2 O f -1 + 22 0.177013 1 O d 1 52 -0.177013 2 O d 1 + + Vector 55 Occ=0.000000D+00 E= 6.657555D+00 + MO Center= 7.1D-17, 3.5D-17, -1.1D-14, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.815344 1 O s 32 -0.815344 2 O s + 16 -0.719116 1 O d 0 46 0.719116 2 O d 0 + 3 -0.656852 1 O s 33 0.656852 2 O s + 1 0.651585 1 O s 31 -0.651585 2 O s + 4 -0.444259 1 O s 34 0.444259 2 O s + + Vector 56 Occ=0.000000D+00 E= 6.948571D+00 + MO Center= -5.3D-18, -7.4D-18, 1.0D-14, r^2= 8.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.786553 1 O s 32 1.786553 2 O s + 3 -1.585449 1 O s 33 -1.585449 2 O s + 1 1.453615 1 O s 31 1.453615 2 O s + 4 -0.655120 1 O s 34 -0.655120 2 O s + 16 -0.268632 1 O d 0 46 -0.268632 2 O d 0 + + Vector 57 Occ=0.000000D+00 E= 7.204741D+00 + MO Center= -3.3D-17, -2.1D-17, -1.3D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.994510 1 O f 1 58 -0.994510 2 O f 1 + 22 0.944350 1 O d 1 52 0.944350 2 O d 1 + 8 -0.644491 1 O px 38 0.644491 2 O px + 5 0.261211 1 O px 35 -0.261211 2 O px + 17 -0.214310 1 O d 1 47 -0.214310 2 O d 1 + + Vector 58 Occ=0.000000D+00 E= 7.204741D+00 + MO Center= -2.6D-17, 8.0D-17, -1.6D-15, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.994510 1 O f -1 56 -0.994510 2 O f -1 + 20 0.944350 1 O d -1 50 0.944350 2 O d -1 + 9 0.644491 1 O py 39 -0.644491 2 O py + 6 -0.261211 1 O py 36 0.261211 2 O py + 15 -0.214310 1 O d -1 45 -0.214310 2 O d -1 + + Vector 59 Occ=0.000000D+00 E= 7.591078D+00 + MO Center= -4.9D-18, -2.9D-18, -1.7D-15, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.382530 1 O s 32 1.382530 2 O s + 1 0.906327 1 O s 31 0.906327 2 O s + 21 -0.799064 1 O d 0 51 -0.799064 2 O d 0 + 16 0.782754 1 O d 0 46 0.782754 2 O d 0 + 3 -0.577603 1 O s 4 -0.578206 1 O s + + Vector 60 Occ=0.000000D+00 E= 1.218058D+01 + MO Center= -1.1D-17, -3.0D-17, 7.0D-15, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 3.402500 1 O s 32 -3.402500 2 O s + 10 2.906207 1 O pz 40 2.906207 2 O pz + 1 2.267744 1 O s 31 -2.267744 2 O s + 3 -2.001796 1 O s 33 2.001796 2 O s + 21 1.546441 1 O d 0 51 -1.546441 2 O d 0 + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 6 7 5 8 9 10 + overlap 1.000 1.000 0.999 0.999 0.869 0.869 0.999 0.936 0.936 0.998 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 13 12 14 15 16 17 18 19 20 + overlap 0.998 0.825 0.825 0.996 0.849 0.849 0.996 1.000 1.000 1.000 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 22 21 23 24 25 26 27 28 30 29 + overlap 0.849 0.849 1.000 1.000 1.000 1.000 0.812 0.812 0.961 0.961 + + + 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 0.999 0.999 1.000 1.000 0.899 0.899 1.000 1.000 0.990 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 41 43 42 44 45 46 47 48 49 50 + overlap 0.990 0.849 0.849 0.999 0.999 1.000 1.000 1.000 0.999 0.999 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 58 57 59 60 + overlap 0.989 0.989 0.912 0.912 1.000 1.000 0.965 0.965 1.000 1.000 -------------------------- @@ -4440,268 +10716,118 @@ File balance: exchanges= 0 moved= 0 time= 0.0 = 2.0082 (Exact = 2.0000) + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.139299 -0.000026 0.000000 0.000045 - 2 O 0.010000 0.000000 1.139299 0.000026 0.000000 -0.000045 + moments of inertia (a.u.) + ------------------ + 41.522849771930 0.000000000000 0.000000000000 + 0.000000000000 41.522849771930 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 - atom: 2 xyz: 1(-) wall time: 17.1 date: Wed Aug 3 14:24:09 2011 - + Multipole analysis of the density + --------------------------------- - NWChem DFT Module - ----------------- + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 -0.000000 -9.000000 -7.000000 16.000000 + 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 - O2, ccCA test - - - Caching 1-el integrals - Time after variat. SCF: 6.4 - Time prior to 1st pass: 6.4 - - - Total DFT energy = -150.380944432498 - One electron energy = -262.015886110451 - Coulomb energy = 100.587187494942 - Exchange-Corr. energy = -17.039424880122 - Nuclear repulsion energy = 28.087179063133 - - Numeric. integr. density = 15.999999964964 - - Total iterative time = 0.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0082 (Exact = 2.0000) + 2 2 0 0 -7.370712 -4.266299 -3.104413 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 -7.370712 -4.266299 -3.104413 0.000000 + 2 0 1 1 -0.000000 -0.000000 -0.000000 0.000000 + 2 0 0 2 -7.766317 -16.174310 -12.360039 20.768032 + HESSIAN: the one electron contributions are done in 0.0s - DFT ENERGY GRADIENTS - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.139299 0.000026 0.000000 0.000045 - 2 O -0.010000 0.000000 1.139299 -0.000026 0.000000 -0.000045 - - atom: 2 xyz: 2(+) wall time: 19.1 date: Wed Aug 3 14:24:11 2011 + HESSIAN: 2-el 1st deriv. term done in 0.3s - - NWChem DFT Module - ----------------- + + HESSIAN: 2-el 2nd deriv. term done in 0.3s + + stpr_wrt_fd_from_sq: overwrite of existing file:/scratch/o2_ccca.hess + stpr_wrt_fd_dipole: overwrite of existing file/scratch/o2_ccca.fd_ddipole + + HESSIAN: the two electron contributions are done in 1.0s + + NWChem CPHF Module + ------------------ - O2, ccCA test - - - Caching 1-el integrals - Time after variat. SCF: 7.8 - Time prior to 1st pass: 7.8 + scftype = UHF + nalpha = 9 + nbeta = 7 + variables = 830 + # of vectors = 6 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 60 + + Grid integrated density: 15.999999972696 + Requested integration accuracy: 0.10E-13 + SCF residual: 3.077134375983366E-006 - Total DFT energy = -150.380944431865 - One electron energy = -262.015886109464 - Coulomb energy = 100.587187493766 - Exchange-Corr. energy = -17.039424879300 - Nuclear repulsion energy = 28.087179063133 - - Numeric. integr. density = 15.999999963865 - - Total iterative time = 0.6s +Iterative solution of linear equations + No. of variables 830 + No. of equations 6 + Maximum subspace 60 + Iterations 50 + Convergence 1.0D-04 + Start time 8.8 + iter nsub residual time + ---- ------ -------- --------- + 1 6 8.40D-02 9.3 + 2 12 6.72D-02 9.8 + 3 18 4.22D-03 10.4 + 4 24 3.22D-04 10.9 + 5 30 1.16D-04 11.4 + 6 36 2.58D-06 12.0 + HESSIAN: the CPHF contributions are done + stpr_wrt_fd_from_sq: overwrite of existing file:/scratch/o2_ccca.hess + stpr_wrt_fd_dipole: overwrite of existing file/scratch/o2_ccca.fd_ddipole - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0082 (Exact = 2.0000) - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.139299 0.000000 -0.000026 0.000045 - 2 O 0.000000 0.010000 1.139299 0.000000 0.000026 -0.000045 - - atom: 2 xyz: 2(-) wall time: 21.1 date: Wed Aug 3 14:24:14 2011 - - - NWChem DFT Module - ----------------- - - - O2, ccCA test - - - Caching 1-el integrals - Time after variat. SCF: 9.2 - Time prior to 1st pass: 9.2 - - - Total DFT energy = -150.380944432803 - One electron energy = -262.015886111678 - Coulomb energy = 100.587187496339 - Exchange-Corr. energy = -17.039424880597 - Nuclear repulsion energy = 28.087179063133 - - Numeric. integr. density = 15.999999965818 - - Total iterative time = 0.6s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0082 (Exact = 2.0000) - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.139299 0.000000 0.000025 0.000045 - 2 O 0.000000 -0.010000 1.139299 0.000000 -0.000025 -0.000045 - - atom: 2 xyz: 3(+) wall time: 23.1 date: Wed Aug 3 14:24:16 2011 - - - NWChem DFT Module - ----------------- - - - O2, ccCA test - - - Caching 1-el integrals - Time after variat. SCF: 10.5 - Time prior to 1st pass: 10.5 - - - Total DFT energy = -150.380905122824 - One electron energy = -261.786391402383 - Coulomb energy = 100.475891742856 - Exchange-Corr. energy = -17.035127242373 - Nuclear repulsion energy = 27.964721779075 - - Numeric. integr. density = 15.999999969302 - - Total iterative time = 0.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0083 (Exact = 2.0000) - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.139299 0.000000 0.000000 -0.007816 - 2 O 0.000000 0.000000 1.149299 0.000000 0.000000 0.007816 - - atom: 2 xyz: 3(-) wall time: 25.8 date: Wed Aug 3 14:24:18 2011 - - - NWChem DFT Module - ----------------- - - - O2, ccCA test - - - Caching 1-el integrals - Time after variat. SCF: 12.0 - Time prior to 1st pass: 12.0 - - - Total DFT energy = -150.380902757185 - One electron energy = -262.247530004244 - Coulomb energy = 100.699075931874 - Exchange-Corr. energy = -17.043707969179 - Nuclear repulsion energy = 28.211259284364 - - Numeric. integr. density = 15.999999970806 - - Total iterative time = 0.7s - - - - -------------------------- - Expectation value of S2: - -------------------------- - = 2.0082 (Exact = 2.0000) - - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 -1.139299 0.000000 0.000000 0.008262 - 2 O 0.000000 0.000000 1.129299 0.000000 0.000000 -0.008262 - - - finite difference hessian delta = 1.000000000000000E-002 - - 1 2 3 4 5 6 - 1 0.0026 0.0000 0.0000 -0.0026 0.0000 0.0000 - 2 0.0000 0.0026 0.0000 0.0000 -0.0026 0.0000 - 3 0.0000 0.0000 0.8039 0.0000 0.0000 -0.8039 - 4 -0.0026 0.0000 0.0000 0.0026 0.0000 0.0000 - 5 0.0000 -0.0026 0.0000 0.0000 0.0026 0.0000 - 6 0.0000 0.0000 -0.8039 0.0000 0.0000 0.8039 - - - finite difference derivative dipole; delta = 1.000000000000000E-002 + Derivative Dipole X vector of derivative dipole (au) [debye/angstrom] - d_dipole_x/ = 0.0000 [ 0.0000] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = 0.0000 [ 0.0002] + d_dipole_x/ = -0.0000 [ -0.0000] d_dipole_x/ = 0.0000 [ 0.0000] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = 0.0000 [ 0.0002] d_dipole_x/ = 0.0000 [ 0.0000] - d_dipole_x/ = 0.0000 [ 0.0000] + d_dipole_x/ = -0.0000 [ -0.0000] Y vector of derivative dipole (au) [debye/angstrom] d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.0000 [ 0.0000] - d_dipole_y/ = 0.0000 [ 0.0000] + d_dipole_y/ = 0.0000 [ 0.0002] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = -0.0000 [ -0.0000] + d_dipole_y/ = 0.0000 [ 0.0002] d_dipole_y/ = 0.0000 [ 0.0000] Z vector of derivative dipole (au) [debye/angstrom] d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = -0.0000 [ -0.0000] + d_dipole_z/ = 0.0001 [ 0.0003] + d_dipole_z/ = -0.0000 [ -0.0000] d_dipole_z/ = 0.0000 [ 0.0000] - d_dipole_z/ = 0.0000 [ 0.0000] + d_dipole_z/ = 0.0001 [ 0.0003] - stpr_wrt_fd_from_sq: overwrite of existing file:./o2_ccca.hess - stpr_wrt_fd_dipole: overwrite of existing file./o2_ccca.fd_ddipole - triangle hessian written to ./o2_ccca.hess - derivative dipole written to ./o2_ccca.fd_ddipole - - Deleting state for dft with suffix hess - ./o2_ccca.movecs - + HESSIAN: the Hessian is done Vibrational analysis via the FX method @@ -4729,14 +10855,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------------------- - 1 2 3 4 5 6 + 1 2 3 4 5 6 ----- ----- ----- ----- ----- - 1 1.59443D-01 - 2 0.00000D+00 1.59443D-01 - 3 0.00000D+00 0.00000D+00 5.02614D+01 - 4 -1.59443D-01 2.06861D-22 0.00000D+00 1.59443D-01 - 5 -2.06861D-22-1.59443D-01 0.00000D+00 0.00000D+00 1.59443D-01 - 6 0.00000D+00 0.00000D+00-5.02614D+01 0.00000D+00 0.00000D+00 5.02614D+01 + 1 2.61003D-02 + 2 2.47026D-11 2.61003D-02 + 3 1.62039D-11 -6.07415D-11 5.02272D+01 + 4 1.88895D-03 -5.81598D-15 4.22301D-14 2.61003D-02 + 5 -5.21748D-15 1.88895D-03 7.06673D-14 7.99365D-11 2.61003D-02 + 6 4.46071D-14 1.21975D-14 -5.02101D+01 -2.94411D-11 5.15120D-12 5.02272D+01 @@ -4747,14 +10873,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 2 3 4 5 6 - Frequency 0.00 0.00 0.00 91.80 91.80 1629.81 + Frequency 21.27 25.29 25.29 27.20 27.20 1629.12 - 1 0.17680 0.00000 0.00000 0.17680 0.00000 0.00000 - 2 0.00000 0.17680 0.00000 0.00000 0.17680 0.00000 - 3 0.00000 0.00000 0.17680 0.00000 0.00000 -0.17680 - 4 0.17680 0.00000 0.00000 -0.17680 0.00000 0.00000 - 5 0.00000 0.17680 0.00000 0.00000 -0.17680 0.00000 - 6 0.00000 0.00000 0.17680 0.00000 0.00000 0.17680 + 1 0.00000 -0.14786 0.09693 -0.14772 0.09715 0.00000 + 2 -0.00000 0.09693 0.14786 0.09715 0.14772 0.00000 + 3 -0.17680 -0.00000 -0.00000 -0.00000 -0.00000 -0.17680 + 4 -0.00000 0.14786 -0.09693 -0.14772 0.09715 0.00000 + 5 0.00000 -0.09693 -0.14786 0.09715 0.14772 0.00000 + 6 -0.17680 -0.00000 -0.00000 -0.00000 -0.00000 0.17680 @@ -4762,12 +10888,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Normal Eigenvalue || Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || 0.000 0.000 0.000 - 2 0.000 || 0.000 0.000 0.000 - 3 0.004 || 0.000 0.000 0.000 - 4 91.796 || 0.000 0.000 0.000 - 5 91.796 || 0.000 0.000 0.000 - 6 1629.808 || 0.000 0.000 0.000 + 1 21.272 || 0.000 0.000 0.000 + 2 25.294 || 0.000 0.000 -0.000 + 3 25.294 || 0.000 -0.000 -0.000 + 4 27.196 || -0.000 0.000 0.000 + 5 27.196 || 0.000 0.000 -0.000 + 6 1629.115 || -0.000 0.000 -0.000 ---------------------------------------------------------------------------- @@ -4778,12 +10904,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Normal Eigenvalue || Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.000000 0.000 0.000 17.127 - 2 0.000 || 0.000000 0.000 0.000 17.127 - 3 0.004 || 0.000000 0.000 0.000 25.745 - 4 91.796 || 0.000000 0.000 0.000 0.000 - 5 91.796 || 0.000000 0.000 0.000 0.000 - 6 1629.808 || 0.000000 0.000 0.000 0.000 + 1 21.272 || 0.000000 0.000 0.000 26.875 + 2 25.294 || 0.000000 0.000 0.000 0.000 + 3 25.294 || 0.000000 0.000 0.000 0.000 + 4 27.196 || 0.000000 0.000 0.000 16.563 + 5 27.196 || 0.000000 0.000 0.000 16.563 + 6 1629.115 || 0.000000 0.000 0.000 0.000 ---------------------------------------------------------------------------- @@ -4795,12 +10921,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 --- via the Eckart algorithm --- Dependent rotation vector no. 3 found in ECKART; assuming linear geometry - Projected Nuclear Hessian trans-rot subspace norm:9.0926D-37 + Projected Nuclear Hessian trans-rot subspace norm:1.2326D-32 (should be close to zero!) + -------------------------------------------------------- + MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu) + -------------------------------------------------------- -From the projected analysis -The Zero-Point Energy (Kcal/mol) = 2.33062613 + + 1 2 3 4 5 6 + ----- ----- ----- ----- ----- + 1 0.00000D+00 + 2 0.00000D+00 0.00000D+00 + 3 6.31290D-27 0.00000D+00 5.02187D+01 + 4 0.00000D+00 0.00000D+00 0.00000D+00 0.00000D+00 + 5 7.70617D-31 0.00000D+00 3.94556D-28 1.26258D-26 0.00000D+00 + 6 -3.92706D-27 -6.31598D-27 -5.02187D+01 -6.31290D-27 -7.89112D-28 5.02187D+01 center of mass -------------- @@ -4808,8 +10944,8 @@ The Zero-Point Energy (Kcal/mol) = 2.33062613 moments of inertia (a.u.) ------------------ - 41.522848847127 0.000000000000 0.000000000000 - 0.000000000000 41.522848847127 0.000000000000 + 41.522849771930 0.000000000000 0.000000000000 + 0.000000000000 41.522849771930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Rotational Constants @@ -4825,9 +10961,9 @@ The Zero-Point Energy (Kcal/mol) = 2.33062613 Linear Molecule - Zero-Point correction to Energy = 2.303 kcal/mol ( 0.003670 au) - Thermal correction to Energy = 3.785 kcal/mol ( 0.006032 au) - Thermal correction to Enthalpy = 4.378 kcal/mol ( 0.006976 au) + Zero-Point correction to Energy = 2.302 kcal/mol ( 0.003668 au) + Thermal correction to Energy = 3.784 kcal/mol ( 0.006031 au) + Thermal correction to Enthalpy = 4.377 kcal/mol ( 0.006975 au) Total Entropy = 46.778 cal/mol-K - Translational = 36.304 cal/mol-K (mol. weight = 31.9898) @@ -4837,7 +10973,7 @@ The Zero-Point Energy (Kcal/mol) = 2.33062613 Cv (constant volume heat capacity) = 5.016 cal/mol-K - Translational = 2.979 cal/mol-K - Rotational = 1.986 cal/mol-K - - Vibrational = 0.050 cal/mol-K + - Vibrational = 0.051 cal/mol-K @@ -4848,14 +10984,14 @@ The Zero-Point Energy (Kcal/mol) = 2.33062613 1 2 3 4 5 6 - P.Frequency 0.00 0.00 0.00 0.00 0.00 1629.81 + P.Frequency -0.00 0.00 0.00 0.00 0.00 1629.12 1 0.00000 0.25004 0.00000 0.00000 0.00000 0.00000 - 2 0.24300 0.00000 0.00000 0.00000 0.05893 0.00000 - 3 0.00000 0.00000 0.00000 0.17680 0.00000 -0.17680 - 4 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 - 5 -0.05893 0.00000 0.00000 0.00000 0.24300 0.00000 - 6 0.00000 0.00000 0.00000 0.17680 0.00000 0.17680 + 2 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 + 3 0.00000 0.00000 0.00000 0.00000 0.17680 -0.17680 + 4 0.17680 0.00000 0.00000 0.17680 0.00000 0.00000 + 5 -0.17680 0.00000 0.00000 0.17680 0.00000 0.00000 + 6 0.00000 0.00000 0.00000 0.00000 0.17680 0.17680 @@ -4863,12 +10999,12 @@ The Zero-Point Energy (Kcal/mol) = 2.33062613 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || 0.000 0.000 0.000 + 1 -0.000 || 0.000 -0.000 -0.000 2 0.000 || 0.000 0.000 0.000 - 3 0.000 || 0.000 0.000 0.000 - 4 0.000 || 0.000 0.000 0.000 + 3 0.000 || -0.000 0.000 -0.000 + 4 0.000 || 0.000 0.000 -0.000 5 0.000 || 0.000 0.000 0.000 - 6 1629.808 || 0.000 0.000 0.000 + 6 1629.115 || -0.000 0.000 -0.000 ---------------------------------------------------------------------------- @@ -4879,12 +11015,12 @@ The Zero-Point Energy (Kcal/mol) = 2.33062613 Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.000000 0.000 0.000 4.641 - 2 0.000 || 0.000000 0.000 0.000 8.564 - 3 0.000 || 0.000000 0.000 0.000 8.564 - 4 0.000 || 0.000000 0.000 0.000 25.745 - 5 0.000 || 0.000000 0.000 0.000 12.487 - 6 1629.808 || 0.000000 0.000 0.000 0.000 + 1 -0.000 || 0.000000 0.000 0.000 8.281 + 2 0.000 || 0.000000 0.000 0.000 8.281 + 3 0.000 || 0.000000 0.000 0.000 8.281 + 4 0.000 || 0.000000 0.000 0.000 8.281 + 5 0.000 || 0.000000 0.000 0.000 26.875 + 6 1629.115 || 0.000000 0.000 0.000 0.000 ---------------------------------------------------------------------------- @@ -4907,8 +11043,8 @@ The Zero-Point Energy (Kcal/mol) = 2.33062613 open shells = 2 charge = 0.00 wavefunction = ROHF - input vectors = atomic - output vectors = ./o2_ccca.aVDZ.movecs + input vectors = /scratch/o2_ccca.movecs + output vectors = /scratch/o2_ccca.movecs use symmetry = T symmetry adapt = T @@ -4933,8 +11069,25 @@ The Zero-Point Energy (Kcal/mol) = 2.33062613 b3u 5 - Forming initial guess at 28.6s + Forming initial guess at 12.2s + + !! nbf/nmo/basis-name mismatch + nbf= 46 nbf_file= 60 + nmo= 46 nmo_file= 60 + basis="aug-cc-pvdz" basis_file="cc-pvtz" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Loading old vectors from job with title : + +O2, ccCA test + + + Load of old vectors failed. Forcing atomic density guess + Superposition of Atomic Density Guess ------------------------------------- @@ -4978,52 +11131,41 @@ The Zero-Point Energy (Kcal/mol) = 2.33062613 1 ag 2 b1u 3 ag 4 b1u 5 b2u 6 b3u 7 ag 8 b2g 9 b3g 10 b1u - 11 ag 12 b3u 13 b2u 14 b3g 15 b2g + 11 ag 12 b2u 13 b3u 14 b3g 15 b2g 16 ag 17 b1u 18 b1u 19 ag - Starting SCF solution at 28.7s + Starting SCF solution at 12.3s ---------------------------------------------- Quadratically convergent ROHF - Convergence threshold : 1.000E-04 + Convergence threshold : 1.000E-06 Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 + Final Fock-matrix accuracy: 1.000E-12 ---------------------------------------------- - #quartets = 1.003D+04 #integrals = 9.881D+04 #direct = 0.0% #cached =100.0% - - - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 139164 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -149.5872894303 7.39D-01 2.61D-01 13.6 - 2 -149.6188133117 1.31D-01 5.25D-02 13.6 - 3 -149.6202900935 4.43D-03 1.92D-03 13.6 - 4 -149.6202915445 3.79D-06 1.35D-06 13.7 + 1 -149.5872894276 7.39D-01 2.61D-01 9.5 + 2 -149.6188133090 1.31D-01 5.25D-02 9.6 + 3 -149.6202900908 4.43D-03 1.92D-03 9.8 + 4 -149.6202915418 3.79D-06 1.35D-06 10.0 + 5 -149.6202915418 2.18D-08 8.05D-09 10.1 Final ROHF results ------------------ - Total SCF energy = -149.620291544504 - One-electron energy = -261.541095263928 - Two-electron energy = 83.833354172839 - Nuclear repulsion energy = 28.087449546584 + Total SCF energy = -149.620291541799 + One-electron energy = -261.541094595964 + Two-electron energy = 83.833353820365 + Nuclear repulsion energy = 28.087449233800 - Time for solution = 0.2s + Time for solution = 0.6s @@ -5038,8 +11180,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Orbital symmetries: 1 ag 2 b1u 3 ag 4 b1u 5 ag - 6 b3u 7 b2u 8 b2g 9 b3g 10 b1u - 11 ag 12 b3u 13 b2u 14 b3g 15 b2g + 6 b2u 7 b3u 8 b3g 9 b2g 10 b1u + 11 ag 12 b3u 13 b2u 14 b2g 15 b3g 16 ag 17 b1u 18 b1u 19 ag Final eigenvalues @@ -5070,138 +11212,138 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-2.074002D+01 Symmetry=b1u - MO Center= 4.5D-21, -1.8D-21, -2.6D-16, r^2= 3.8D-01 + MO Center= -1.4D-54, 4.8D-52, -1.7D-16, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.708512 1 O s 24 -0.708512 2 O s Vector 3 Occ=2.000000D+00 E=-1.660920D+00 Symmetry=ag - MO Center= -4.7D-33, -8.0D-33, 7.1D-17, r^2= 4.9D-01 + MO Center= 5.8D-18, 5.1D-18, -2.0D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.330631 2 O s 2 0.330631 1 O s + 2 0.330631 1 O s 25 0.330631 2 O s 3 0.266766 1 O s 26 0.266766 2 O s 7 0.155302 1 O pz 30 -0.155302 2 O pz Vector 4 Occ=2.000000D+00 E=-1.104406D+00 Symmetry=b1u - MO Center= -4.0D-35, 1.6D-35, -1.8D-16, r^2= 1.1D+00 + MO Center= 5.2D-17, 9.0D-17, -4.9D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.532950 1 O s 26 -0.532950 2 O s + 3 0.532949 1 O s 26 -0.532949 2 O s 2 0.354632 1 O s 25 -0.354632 2 O s - Vector 5 Occ=2.000000D+00 E=-7.402740D-01 Symmetry=ag - MO Center= 2.4D-17, 3.9D-17, 1.7D-16, r^2= 1.1D+00 + Vector 5 Occ=2.000000D+00 E=-7.402739D-01 Symmetry=ag + MO Center= -6.9D-18, 5.9D-18, 2.8D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.458963 1 O pz 30 -0.458963 2 O pz - 33 -0.243867 2 O pz 10 0.243867 1 O pz + 10 0.243867 1 O pz 33 -0.243867 2 O pz 3 -0.232199 1 O s 26 -0.232199 2 O s - Vector 6 Occ=2.000000D+00 E=-7.086446D-01 Symmetry=b3u - MO Center= 7.2D-18, -3.2D-33, 1.0D-17, r^2= 8.5D-01 + Vector 6 Occ=2.000000D+00 E=-7.086445D-01 Symmetry=b2u + MO Center= 4.0D-33, 2.9D-17, 9.4D-17, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.446124 1 O py 29 0.446124 2 O py + 9 0.268861 1 O py 32 0.268861 2 O py + + Vector 7 Occ=2.000000D+00 E=-7.086445D-01 Symmetry=b3u + MO Center= 1.1D-18, 2.2D-35, -6.2D-17, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.446124 1 O px 28 0.446124 2 O px 8 0.268861 1 O px 31 0.268861 2 O px - Vector 7 Occ=2.000000D+00 E=-7.086446D-01 Symmetry=b2u - MO Center= 7.0D-33, 1.1D-17, 3.3D-17, r^2= 8.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 0.446124 2 O py 6 0.446124 1 O py - 9 0.268861 1 O py 32 0.268861 2 O py - - Vector 8 Occ=1.000000D+00 E=-2.133596D-01 Symmetry=b2g - MO Center= 5.1D-19, 5.3D-34, 7.1D-17, r^2= 9.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.534052 1 O px 28 -0.534052 2 O px - 31 -0.395180 2 O px 8 0.395180 1 O px - - Vector 9 Occ=1.000000D+00 E=-2.133596D-01 Symmetry=b3g - MO Center= 1.5D-33, -1.4D-19, -1.3D-17, r^2= 9.5D-01 + Vector 8 Occ=1.000000D+00 E=-2.133596D-01 Symmetry=b3g + MO Center= 1.2D-32, -7.3D-17, -8.7D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.534052 1 O py 29 -0.534052 2 O py 9 0.395180 1 O py 32 -0.395180 2 O py + Vector 9 Occ=1.000000D+00 E=-2.133596D-01 Symmetry=b2g + MO Center= -2.9D-17, 9.7D-33, -2.4D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.534052 1 O px 28 -0.534052 2 O px + 8 0.395180 1 O px 31 -0.395180 2 O px + Vector 10 Occ=0.000000D+00 E= 1.227316D-01 Symmetry=b1u - MO Center= 1.1D-21, -4.1D-22, 1.4D-15, r^2= 1.0D+01 + MO Center= -2.6D-18, 3.3D-19, -2.2D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 6.493692 1 O s 27 -6.493692 2 O s 13 2.589644 1 O pz 36 2.589644 2 O pz - 33 0.422925 2 O pz 10 0.422925 1 O pz + 10 0.422925 1 O pz 33 0.422925 2 O pz 3 0.416554 1 O s 26 -0.416554 2 O s Vector 11 Occ=0.000000D+00 E= 1.725747D-01 Symmetry=ag - MO Center= 2.8D-20, 3.2D-20, -1.6D-15, r^2= 6.8D+00 + MO Center= -3.5D-33, 8.8D-20, 2.0D-15, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.833747 2 O s 4 0.833747 1 O s + 4 0.833747 1 O s 27 0.833747 2 O s 13 -0.784385 1 O pz 36 0.784385 2 O pz 3 -0.454332 1 O s 26 -0.454332 2 O s - 33 -0.172291 2 O pz 10 0.172291 1 O pz + 10 0.172292 1 O pz 33 -0.172292 2 O pz Vector 12 Occ=0.000000D+00 E= 1.870272D-01 Symmetry=b3u - MO Center= 4.5D-18, -1.9D-33, 1.3D-17, r^2= 6.2D+00 + MO Center= 1.8D-20, 2.7D-35, 1.4D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.612411 1 O px 34 0.612411 2 O px - 31 -0.236263 2 O px 8 -0.236263 1 O px + 8 -0.236263 1 O px 31 -0.236263 2 O px Vector 13 Occ=0.000000D+00 E= 1.870272D-01 Symmetry=b2u - MO Center= 8.7D-34, 4.0D-18, 1.4D-17, r^2= 6.2D+00 + MO Center= -1.1D-34, 3.4D-20, -8.3D-17, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.612411 1 O py 35 0.612411 2 O py - 32 -0.236263 2 O py 9 -0.236263 1 O py + 9 -0.236263 1 O py 32 -0.236263 2 O py - Vector 14 Occ=0.000000D+00 E= 2.427084D-01 Symmetry=b3g - MO Center= -3.0D-36, 3.1D-21, 1.3D-16, r^2= 8.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.911319 1 O py 35 -1.911319 2 O py - 32 0.223132 2 O py 9 -0.223132 1 O py - - Vector 15 Occ=0.000000D+00 E= 2.427084D-01 Symmetry=b2g - MO Center= -8.1D-19, 3.9D-34, 4.3D-17, r^2= 8.0D+00 + Vector 14 Occ=0.000000D+00 E= 2.427084D-01 Symmetry=b2g + MO Center= 5.1D-18, 1.9D-36, 0.0D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.911319 1 O px 34 -1.911319 2 O px - 31 0.223132 2 O px 8 -0.223132 1 O px + 8 -0.223132 1 O px 31 0.223132 2 O px + + Vector 15 Occ=0.000000D+00 E= 2.427084D-01 Symmetry=b3g + MO Center= -2.1D-35, -8.1D-19, -4.4D-16, r^2= 8.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.911319 1 O py 35 -1.911319 2 O py + 9 -0.223132 1 O py 32 0.223132 2 O py Vector 16 Occ=0.000000D+00 E= 2.481796D-01 Symmetry=ag - MO Center= -3.3D-19, -3.1D-19, 8.3D-17, r^2= 5.8D+00 + MO Center= -1.3D-32, -1.7D-19, -1.2D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.220916 1 O pz 36 -1.220916 2 O pz - 26 -0.570377 2 O s 3 -0.570377 1 O s + 3 -0.570377 1 O s 26 -0.570377 2 O s 4 0.265415 1 O s 27 0.265415 2 O s Vector 17 Occ=0.000000D+00 E= 3.949193D-01 Symmetry=b1u - MO Center= -4.0D-20, -1.5D-21, -2.5D-14, r^2= 7.3D+00 + MO Center= -6.9D-20, 2.1D-19, 2.3D-14, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 13.905165 1 O s 27 -13.905165 2 O s - 36 3.956383 2 O pz 13 3.956383 1 O pz - 33 1.515628 2 O pz 10 1.515628 1 O pz - 26 -0.744099 2 O s 3 0.744099 1 O s + 4 13.905164 1 O s 27 -13.905164 2 O s + 13 3.956383 1 O pz 36 3.956383 2 O pz + 10 1.515627 1 O pz 33 1.515627 2 O pz + 3 0.744099 1 O s 26 -0.744099 2 O s 21 0.489917 1 O d 0 44 -0.489917 2 O d 0 Vector 18 Occ=0.000000D+00 E= 5.295081D-01 Symmetry=b1u - MO Center= 4.7D-20, 3.9D-21, 4.4D-15, r^2= 1.8D+00 + MO Center= 6.1D-19, 1.1D-19, -1.1D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.330922 1 O s 27 5.330922 2 O s - 10 -1.683978 1 O pz 33 -1.683978 2 O pz - 36 -1.279894 2 O pz 13 -1.279894 1 O pz - 3 -1.256834 1 O s 26 1.256834 2 O s - 30 -0.486269 2 O pz 7 -0.486269 1 O pz + 4 5.330925 1 O s 27 -5.330925 2 O s + 10 1.683978 1 O pz 33 1.683978 2 O pz + 13 1.279895 1 O pz 36 1.279895 2 O pz + 3 1.256834 1 O s 26 -1.256834 2 O s + 7 0.486269 1 O pz 30 0.486269 2 O pz Vector 19 Occ=0.000000D+00 E= 8.282231D-01 Symmetry=ag - MO Center= 8.8D-32, -1.9D-32, 2.8D-17, r^2= 1.7D+00 + MO Center= 3.3D-30, 7.0D-31, 0.0D+00, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.595790 1 O d 2 46 0.595790 2 O d 2 @@ -5213,8 +11355,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 41.522848847127 0.000000000000 0.000000000000 - 0.000000000000 41.522848847127 0.000000000000 + 41.522849771930 0.000000000000 0.000000000000 + 0.000000000000 41.522849771930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -5230,30 +11372,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 1.00 0.00 0.00 0.00 0.00 0.69 0.31 0.01 0.00 -0.01 - 2 O 8 1.00 0.00 0.00 0.00 0.00 0.69 0.31 0.01 0.00 -0.01 + 1 O 8 1.00 -0.00 0.00 0.00 0.00 0.69 0.31 0.01 0.00 -0.01 + 2 O 8 1.00 0.00 0.00 -0.00 0.00 0.69 0.31 0.01 0.00 -0.01 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 -2.000000 16.000000 + 0 0 0 0 -0.000000 -2.000000 16.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -0.000000 0.000000 - 2 2 0 0 -7.530366 -1.397118 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.530366 -1.397118 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -7.663201 -4.015202 20.768031 + 2 2 0 0 -7.530364 -1.397117 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 0.000000 + 2 0 2 0 -7.530364 -1.397117 0.000000 + 2 0 1 1 -0.000000 -0.000000 0.000000 + 2 0 0 2 -7.663201 -4.015202 20.768032 - - Parallel integral file used 4 records with 0 large values - NWChem Extensible Many-Electron Theory Module --------------------------------------------- @@ -5272,7 +11411,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 General Information ------------------- - Number of processors : 4 + Number of processors : 30 Wavefunction type : Restricted open-shell Hartree-Fock No. of electrons : 16 Alpha electrons : 9 @@ -5289,7 +11428,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of AO shells : 18 Use of symmetry is : on Symmetry adaption is : on - Schwarz screening : 0.10D-07 + Schwarz screening : 0.10D-11 Correlation Information ----------------------- @@ -5305,11 +11444,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 T(I) DIIS level shift : 0.00D+00 CC-T/L Amplitude update : 5-th order DIIS I/O scheme : Global Array Library + L-threshold : 0.10D-05 + EOM-threshold : 0.10D-05 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F Memory Information ------------------ - Available GA space size is 2097147768 doubles - Available MA space size is 144177085 doubles + Available GA space size is ********** doubles + Available MA space size is 115436188 doubles Maximum block size supplied by input Maximum block size 5 doubles @@ -5352,77 +11505,57 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Global array virtual files algorithm will be used Parallel file system coherency ......... OK - - #quartets = 1.471D+04 #integrals = 1.425D+05 #direct = 0.0% #cached =100.0% - - - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 139164 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - Fock matrix recomputed 1-e file size = 616 - 1-e file name = ./o2_ccca.f1 - Cpu & wall time / sec 0.1 0.7 + 1-e file name = /scratch/o2_ccca.f1 + Cpu & wall time / sec 0.0 0.0 tce_ao2e: fast2e=1 half-transformed integrals in memory 2-e (intermediate) file size = 8535944 - 2-e (intermediate) file name = ./o2_ccca.v2i - Cpu & wall time / sec 0.5 0.6 + 2-e (intermediate) file name = /scratch/o2_ccca.v2i + Cpu & wall time / sec 0.1 0.1 tce_mo2e: fast2e=1 2-e integrals stored in memory 2-e file size = 790442 - 2-e file name = ./o2_ccca.v2 + 2-e file name = /scratch/o2_ccca.v2 Cpu & wall time / sec 0.9 0.9 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F T1-number-of-tasks 14 t1 file size = 74 - t1 file name = ./o2_ccca.t1 + t1 file name = /scratch/o2_ccca.t1 t1 file handle = -998 T2-number-of-boxes 554 t2 file size = 12294 - t2 file name = ./o2_ccca.t2 + t2 file name = /scratch/o2_ccca.t2 t2 file handle = -995 MBPT(2) iterations -------------------------------------------------------- Iter Residuum Correlation Cpu Wall -------------------------------------------------------- - 1 0.1373226320347 -0.4214421166245 0.0 0.1 - 2 0.0493047097732 -0.3777531446281 0.0 0.1 - 3 0.0235605645745 -0.3899481470964 0.1 0.1 - 4 0.0123589280734 -0.3852551420440 0.1 0.1 - 5 0.0068687479259 -0.3873744080583 0.1 0.1 + 1 0.1373226133313 -0.4214420921289 0.1 0.1 + 2 0.0493046951443 -0.3777531274628 0.1 0.1 + 3 0.0235605544291 -0.3899481260356 0.1 0.1 + 4 0.0123589213855 -0.3852551231669 0.1 0.1 + 5 0.0068687436738 -0.3873743879109 0.1 0.1 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000521080747 -0.3866840446384 0.0 0.1 - 7 0.0000246493897 -0.3866877240843 0.0 0.1 - 8 0.0000183897702 -0.3866876302906 0.1 0.1 - 9 0.0000141753015 -0.3866876780713 0.0 0.1 - 10 0.0000110201344 -0.3866876580024 0.0 0.1 + 6 0.0000521080900 -0.3866840249614 0.1 0.1 + 7 0.0000246493871 -0.3866877044097 0.1 0.1 + 8 0.0000183897681 -0.3866876106161 0.1 0.1 + 9 0.0000141753010 -0.3866876583970 0.1 0.1 + 10 0.0000110201350 -0.3866876383280 0.1 0.1 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000000895899 -0.3866876693058 0.0 0.1 + 11 0.0000000895904 -0.3866876496314 0.1 0.1 -------------------------------------------------------- Iterations converged - MBPT(2) correlation energy / hartree = -0.386687669305795 - MBPT(2) total energy / hartree = -150.006979213810183 - - Parallel integral file used 4 records with 0 large values - + MBPT(2) correlation energy / hartree = -0.386687649631418 + MBPT(2) total energy / hartree = -150.006979191430645 ccCA: MP2 calculation with aug-cc-pVTZ basis NWChem SCF Module ----------------- @@ -5439,8 +11572,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 2 charge = 0.00 wavefunction = ROHF - input vectors = project - output vectors = ./o2_ccca.aVTZ.movecs + input vectors = /scratch/o2_ccca.movecs + output vectors = /scratch/o2_ccca.movecs use symmetry = T symmetry adapt = T @@ -5465,31 +11598,59 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 11 - Forming initial guess at 32.8s + Forming initial guess at 16.2s + + + !! nbf/nmo/basis-name mismatch + nbf= 92 nbf_file= 46 + nmo= 92 nmo_file= 46 + basis="aug-cc-pvtz" basis_file="aug-cc-pvdz" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Loading old vectors from job with title : + +O2, ccCA test - Orbital projection guess - ------------------------ + Load of old vectors failed. Forcing atomic density guess + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -149.56252490 + + Non-variational initial energy + ------------------------------ - Filename = ./o2_ccca.aVDZ.movecs - Old title = "O2, ccCA test" - Old basis size = 46 - Old no. of sets = 1 - Old no. of MOs = 46 - Old basis name = aug-cc-pvdz - Basis name on file = aug-cc-pvdz + Total energy = -149.640250 + 1-e energy = -262.140935 + 2-e energy = 84.413236 + HOMO = -0.201205 + LUMO = -0.201205 + - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + Warning - the HOMO and LUMO are degenerate and you are using symmetry. + This can lead to non-variational energies and poor convergence. + Modify the initial guess, or use an open-shell wavefunction, or turn + off symmetry. + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Symmetry analysis of molecular orbitals - initial ------------------------------------------------- + + !! scf_movecs_sym_adapt: 64 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 62 vectors were symmetry contaminated + Numbering of irreducible representations: 1 ag 2 au 3 b1g 4 b1u 5 b2g @@ -5497,54 +11658,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Orbital symmetries: - 1 ag 2 b1u 3 ag 4 b1u 5 ag - 6 b3u 7 b2u 8 b2g 9 b3g 10 b1u - 11 ag 12 b3u 13 b2u 14 b3g 15 b2g + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b3g 9 b2g 10 b1u + 11 ag 12 b2u 13 b3u 14 b2g 15 b3g 16 ag 17 b1u 18 b1u 19 ag - Starting SCF solution at 33.0s + Starting SCF solution at 16.3s ---------------------------------------------- Quadratically convergent ROHF - Convergence threshold : 1.000E-04 + Convergence threshold : 1.000E-06 Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 + Final Fock-matrix accuracy: 1.000E-12 ---------------------------------------------- - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 13 Max. records in file = 139163 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 5.648D+04 #integrals = 1.343D+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -149.6468461886 6.19D-01 3.10D-01 16.4 - 2 -149.6549681177 4.72D-02 1.37D-02 16.4 - 3 -149.6550505053 1.18D-03 3.49D-04 16.5 - 4 -149.6550505900 7.63D-06 1.81D-06 16.6 + 1 -149.6214853040 7.84D-01 1.93D-01 13.1 + 2 -149.6534886807 1.53D-01 5.58D-02 13.3 + 3 -149.6550487447 5.22D-03 1.86D-03 13.5 + 4 -149.6550505873 6.30D-06 1.75D-06 13.7 + 5 -149.6550505873 3.35D-08 7.42D-09 14.0 Final ROHF results ------------------ - Total SCF energy = -149.655050589976 - One-electron energy = -261.681987686633 - Two-electron energy = 83.939487550073 - Nuclear repulsion energy = 28.087449546584 + Total SCF energy = -149.655050587324 + One-electron energy = -261.681990373198 + Two-electron energy = 83.939490552074 + Nuclear repulsion energy = 28.087449233800 - Time for solution = 0.6s + Time for solution = 1.0s @@ -5559,8 +11709,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Orbital symmetries: 1 ag 2 b1u 3 ag 4 b1u 5 ag - 6 b2u 7 b3u 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 b2g 15 b3g + 6 b3u 7 b2u 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 b2g 15 b3g 16 ag 17 b1u 18 b1u 19 ag Final eigenvalues @@ -5591,148 +11741,148 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-2.073260D+01 Symmetry=b1u - MO Center= -6.0D-32, 5.1D-32, -1.9D-16, r^2= 3.8D-01 + MO Center= -2.0D-36, 1.8D-36, 2.1D-16, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.689314 1 O s 47 -0.689314 2 O s Vector 3 Occ=2.000000D+00 E=-1.652912D+00 Symmetry=ag - MO Center= 1.6D-32, -3.3D-32, -1.2D-17, r^2= 4.9D-01 + MO Center= -4.0D-18, -1.5D-18, -7.0D-17, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.368449 1 O s 48 0.368449 2 O s 4 0.157247 1 O s 50 0.157247 2 O s Vector 4 Occ=2.000000D+00 E=-1.099864D+00 Symmetry=b1u - MO Center= 1.6D-30, 1.5D-31, -4.0D-17, r^2= 1.1D+00 + MO Center= 1.6D-34, 6.7D-34, 1.4D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.410205 1 O s 48 -0.410205 2 O s 4 0.381546 1 O s 50 -0.381546 2 O s Vector 5 Occ=2.000000D+00 E=-7.368739D-01 Symmetry=ag - MO Center= -1.7D-33, -1.7D-33, 1.5D-16, r^2= 1.1D+00 + MO Center= 2.6D-33, 8.5D-33, -9.5D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.320150 2 O pz 11 -0.320150 1 O pz - 54 0.254661 2 O pz 8 -0.254661 1 O pz - 4 0.193777 1 O s 50 0.193777 2 O s - 14 -0.169047 1 O pz 60 0.169047 2 O pz + 11 0.320150 1 O pz 57 -0.320150 2 O pz + 8 0.254661 1 O pz 54 -0.254661 2 O pz + 4 -0.193777 1 O s 50 -0.193777 2 O s + 14 0.169046 1 O pz 60 -0.169046 2 O pz - Vector 6 Occ=2.000000D+00 E=-7.069012D-01 Symmetry=b2u - MO Center= -1.5D-32, 8.1D-21, -3.9D-17, r^2= 8.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.321086 1 O py 56 0.321086 2 O py - 53 0.248287 2 O py 7 0.248287 1 O py - 59 0.188824 2 O py 13 0.188824 1 O py - - Vector 7 Occ=2.000000D+00 E=-7.069012D-01 Symmetry=b3u - MO Center= -1.6D-17, -5.5D-18, -1.6D-14, r^2= 8.5D-01 + Vector 6 Occ=2.000000D+00 E=-7.069009D-01 Symmetry=b3u + MO Center= 9.5D-18, -5.3D-32, -1.0D-17, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.321086 1 O px 55 0.321086 2 O px - 52 0.248287 2 O px 6 0.248287 1 O px + 6 0.248287 1 O px 52 0.248287 2 O px 12 0.188824 1 O px 58 0.188824 2 O px - Vector 8 Occ=1.000000D+00 E=-2.111396D-01 Symmetry=b2g - MO Center= -6.3D-31, 7.2D-31, 1.6D-14, r^2= 9.5D-01 + Vector 7 Occ=2.000000D+00 E=-7.069009D-01 Symmetry=b2u + MO Center= 1.1D-31, -4.3D-17, 2.4D-17, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 0.382839 2 O px 9 -0.382839 1 O px - 58 0.303333 2 O px 12 -0.303333 1 O px - 52 0.300509 2 O px 6 -0.300509 1 O px + 10 0.321086 1 O py 56 0.321086 2 O py + 7 0.248287 1 O py 53 0.248287 2 O py + 13 0.188824 1 O py 59 0.188824 2 O py - Vector 9 Occ=1.000000D+00 E=-2.111396D-01 Symmetry=b3g - MO Center= 3.0D-32, -3.2D-31, -1.4D-16, r^2= 9.5D-01 + Vector 8 Occ=1.000000D+00 E=-2.111393D-01 Symmetry=b2g + MO Center= 2.9D-33, 2.8D-35, 5.1D-17, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.382839 1 O px 55 -0.382839 2 O px + 12 0.303334 1 O px 58 -0.303334 2 O px + 6 0.300509 1 O px 52 -0.300509 2 O px + + Vector 9 Occ=1.000000D+00 E=-2.111393D-01 Symmetry=b3g + MO Center= 8.1D-35, 1.6D-33, -6.4D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.382839 1 O py 56 -0.382839 2 O py - 13 0.303333 1 O py 59 -0.303333 2 O py + 13 0.303334 1 O py 59 -0.303334 2 O py 7 0.300509 1 O py 53 -0.300509 2 O py Vector 10 Occ=0.000000D+00 E= 1.000522D-01 Symmetry=b1u - MO Center= -2.3D-30, -1.0D-30, 5.2D-15, r^2= 1.2D+01 + MO Center= -4.6D-15, -2.8D-15, -2.5D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 7.489553 1 O s 51 -7.489553 2 O s - 17 2.588567 1 O pz 63 2.588567 2 O pz + 5 7.489554 1 O s 51 -7.489554 2 O s + 17 2.588568 1 O pz 63 2.588568 2 O pz 4 1.412622 1 O s 50 -1.412622 2 O s - 60 1.221557 2 O pz 14 1.221557 1 O pz + 14 1.221557 1 O pz 60 1.221557 2 O pz 30 0.327976 1 O d 0 76 -0.327976 2 O d 0 Vector 11 Occ=0.000000D+00 E= 1.438052D-01 Symmetry=ag - MO Center= 7.5D-17, 8.3D-32, -4.6D-15, r^2= 7.6D+00 + MO Center= 7.7D-19, -1.8D-18, 3.5D-13, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.965366 2 O s 5 0.965366 1 O s - 17 -0.789808 1 O pz 63 0.789808 2 O pz + 5 0.965366 1 O s 51 0.965366 2 O s + 17 -0.789809 1 O pz 63 0.789809 2 O pz 4 -0.600883 1 O s 50 -0.600883 2 O s - 60 -0.313075 2 O pz 14 0.313075 1 O pz + 14 0.313074 1 O pz 60 -0.313074 2 O pz - Vector 12 Occ=0.000000D+00 E= 1.545931D-01 Symmetry=b2u - MO Center= -8.2D-19, 2.2D-18, 9.0D-18, r^2= 7.4D+00 + Vector 12 Occ=0.000000D+00 E= 1.545932D-01 Symmetry=b3u + MO Center= 1.2D-18, -5.0D-34, 1.0D-17, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.631603 1 O py 62 0.631603 2 O py + 15 0.631604 1 O px 61 0.631604 2 O px + 12 -0.250145 1 O px 58 -0.250145 2 O px + + Vector 13 Occ=0.000000D+00 E= 1.545932D-01 Symmetry=b2u + MO Center= 1.9D-33, -3.5D-19, -8.1D-17, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.631604 1 O py 62 0.631604 2 O py 13 -0.250145 1 O py 59 -0.250145 2 O py - Vector 13 Occ=0.000000D+00 E= 1.545931D-01 Symmetry=b3u - MO Center= 2.5D-22, 5.0D-33, -1.1D-19, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 0.631603 1 O px 61 0.631603 2 O px - 58 -0.250145 2 O px 12 -0.250145 1 O px - Vector 14 Occ=0.000000D+00 E= 2.027066D-01 Symmetry=b2g - MO Center= -1.3D-19, 1.1D-19, 2.8D-16, r^2= 9.6D+00 + MO Center= 4.6D-15, 3.0D-32, -2.8D-16, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.149568 1 O px 61 -2.149568 2 O px - 77 -0.205792 2 O d 1 31 -0.205792 1 O d 1 + 31 -0.205792 1 O d 1 77 -0.205792 2 O d 1 Vector 15 Occ=0.000000D+00 E= 2.027066D-01 Symmetry=b3g - MO Center= -6.8D-33, 2.1D-30, -4.1D-16, r^2= 9.6D+00 + MO Center= 1.9D-32, 2.8D-15, -2.6D-16, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.149568 1 O py 62 -2.149568 2 O py 29 0.205792 1 O d -1 75 0.205792 2 O d -1 Vector 16 Occ=0.000000D+00 E= 2.039576D-01 Symmetry=ag - MO Center= 4.4D-17, -1.4D-18, -8.7D-17, r^2= 7.5D+00 + MO Center= -1.3D-17, 2.3D-17, -9.9D-14, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 1.503661 2 O pz 17 -1.503661 1 O pz - 50 0.840229 2 O s 4 0.840229 1 O s - 51 -0.393514 2 O s 5 -0.393514 1 O s - 30 -0.345417 1 O d 0 76 -0.345417 2 O d 0 - 60 0.209290 2 O pz 14 -0.209290 1 O pz + 17 1.503660 1 O pz 63 -1.503660 2 O pz + 4 -0.840230 1 O s 50 -0.840230 2 O s + 5 0.393514 1 O s 51 0.393514 2 O s + 30 0.345417 1 O d 0 76 0.345417 2 O d 0 + 14 0.209290 1 O pz 60 -0.209290 2 O pz Vector 17 Occ=0.000000D+00 E= 3.291961D-01 Symmetry=b1u - MO Center= -5.5D-21, 2.7D-30, -1.8D-14, r^2= 9.1D+00 + MO Center= -1.2D-30, 4.0D-31, -6.3D-15, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 15.214938 1 O s 51 -15.214938 2 O s + 5 15.214940 1 O s 51 -15.214940 2 O s 17 3.720984 1 O pz 63 3.720984 2 O pz - 14 3.189330 1 O pz 60 3.189330 2 O pz - 50 -3.080308 2 O s 4 3.080308 1 O s + 14 3.189331 1 O pz 60 3.189331 2 O pz + 4 3.080308 1 O s 50 -3.080308 2 O s 30 0.833127 1 O d 0 76 -0.833127 2 O d 0 - Vector 18 Occ=0.000000D+00 E= 5.100762D-01 Symmetry=b1u - MO Center= -3.5D-20, -1.1D-31, 3.2D-15, r^2= 2.2D+00 + Vector 18 Occ=0.000000D+00 E= 5.100764D-01 Symmetry=b1u + MO Center= 7.1D-30, -5.7D-30, 2.1D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -5.581845 1 O s 51 5.581845 2 O s - 60 -2.136051 2 O pz 14 -2.136051 1 O pz - 50 1.917199 2 O s 4 -1.917199 1 O s - 17 -1.125537 1 O pz 63 -1.125537 2 O pz - 11 -0.408385 1 O pz 57 -0.408385 2 O pz + 5 5.581838 1 O s 51 -5.581838 2 O s + 14 2.136050 1 O pz 60 2.136050 2 O pz + 4 1.917197 1 O s 50 -1.917197 2 O s + 17 1.125535 1 O pz 63 1.125535 2 O pz + 11 0.408385 1 O pz 57 0.408385 2 O pz - Vector 19 Occ=0.000000D+00 E= 5.721612D-01 Symmetry=ag - MO Center= 3.1D-16, 4.2D-16, 7.8D-16, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 5.721613D-01 Symmetry=ag + MO Center= 1.8D-31, -4.8D-32, 8.3D-17, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.594025 2 O d 2 32 0.594025 1 O d 2 + 32 0.594025 1 O d 2 78 0.594025 2 O d 2 center of mass @@ -5741,8 +11891,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 41.522848847127 0.000000000000 0.000000000000 - 0.000000000000 41.522848847127 0.000000000000 + 41.522849771930 0.000000000000 0.000000000000 + 0.000000000000 41.522849771930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -5758,30 +11908,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 1.00 0.00 0.00 0.00 0.00 0.00 0.34 0.47 0.19 0.00 0.00 0.01 -0.01 0.00 0.00 - 2 O 8 1.00 0.00 0.00 0.00 0.00 0.00 0.34 0.47 0.19 0.00 0.00 0.01 -0.01 0.00 0.00 + 1 O 8 1.00 0.00 0.00 0.00 0.00 -0.00 0.34 0.47 0.19 0.00 0.00 0.01 -0.01 0.00 0.00 + 2 O 8 1.00 0.00 0.00 0.00 0.00 -0.00 0.34 0.47 0.19 0.00 0.00 0.01 -0.01 0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 -2.000000 16.000000 + 0 0 0 0 -0.000000 -2.000000 16.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 -0.000000 0.000000 + 1 0 1 0 0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 - 2 2 0 0 -7.453345 -1.386861 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.453345 -1.386861 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -7.695087 -4.010400 20.768031 + 2 2 0 0 -7.453343 -1.386862 0.000000 + 2 1 1 0 -0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 0.000000 + 2 0 2 0 -7.453343 -1.386862 0.000000 + 2 0 1 1 -0.000000 -0.000000 0.000000 + 2 0 0 2 -7.695076 -4.010399 20.768032 - - Parallel integral file used 33 records with 0 large values - NWChem Extensible Many-Electron Theory Module --------------------------------------------- @@ -5800,7 +11947,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 General Information ------------------- - Number of processors : 4 + Number of processors : 30 Wavefunction type : Restricted open-shell Hartree-Fock No. of electrons : 16 Alpha electrons : 9 @@ -5817,7 +11964,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of AO shells : 28 Use of symmetry is : on Symmetry adaption is : on - Schwarz screening : 0.10D-07 + Schwarz screening : 0.10D-11 Correlation Information ----------------------- @@ -5833,11 +11980,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 T(I) DIIS level shift : 0.00D+00 CC-T/L Amplitude update : 5-th order DIIS I/O scheme : Global Array Library + L-threshold : 0.10D-05 + EOM-threshold : 0.10D-05 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F Memory Information ------------------ - Available GA space size is 2097135072 doubles - Available MA space size is 144175860 doubles + Available GA space size is ********** doubles + Available MA space size is 115434972 doubles Maximum block size supplied by input Maximum block size 5 doubles @@ -5898,77 +12059,57 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Global array virtual files algorithm will be used Parallel file system coherency ......... OK - - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 13 Max. records in file = 139163 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 8.262D+04 #integrals = 1.931D+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - Fock matrix recomputed 1-e file size = 2364 - 1-e file name = ./o2_ccca.f1 - Cpu & wall time / sec 0.5 1.1 + 1-e file name = /scratch/o2_ccca.f1 + Cpu & wall time / sec 0.1 0.1 tce_ao2e: fast2e=1 half-transformed integrals in memory 2-e (intermediate) file size = 140383904 - 2-e (intermediate) file name = ./o2_ccca.v2i - Cpu & wall time / sec 7.9 8.2 + 2-e (intermediate) file name = /scratch/o2_ccca.v2i + Cpu & wall time / sec 1.0 1.0 tce_mo2e: fast2e=1 2-e integrals stored in memory 2-e file size = 13004044 - 2-e file name = ./o2_ccca.v2 - Cpu & wall time / sec 15.9 16.0 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F + 2-e file name = /scratch/o2_ccca.v2 + Cpu & wall time / sec 9.4 9.8 T1-number-of-tasks 28 t1 file size = 158 - t1 file name = ./o2_ccca.t1 + t1 file name = /scratch/o2_ccca.t1 t1 file handle = -998 T2-number-of-boxes 1929 t2 file size = 55935 - t2 file name = ./o2_ccca.t2 + t2 file name = /scratch/o2_ccca.t2 t2 file handle = -995 MBPT(2) iterations -------------------------------------------------------- Iter Residuum Correlation Cpu Wall -------------------------------------------------------- - 1 0.1393853414629 -0.5050801122048 0.1 0.3 - 2 0.0500529114772 -0.4604784980662 0.2 0.3 - 3 0.0237367639956 -0.4729117866949 0.2 0.3 - 4 0.0125128189773 -0.4681274406121 0.2 0.3 - 5 0.0071481307809 -0.4702739478643 0.2 0.3 + 1 0.1393852638818 -0.5050800117583 0.4 0.4 + 2 0.0500528584165 -0.4604784354821 0.4 0.4 + 3 0.0237367276568 -0.4729117070321 0.4 0.5 + 4 0.0125127949783 -0.4681273698112 0.4 0.5 + 5 0.0071481154549 -0.4702738720986 0.4 0.5 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000703316352 -0.4695778293221 0.2 0.3 - 7 0.0000389086873 -0.4695820641320 0.2 0.3 - 8 0.0000319460402 -0.4695819349346 0.2 0.3 - 9 0.0000271279534 -0.4695819994474 0.2 0.3 - 10 0.0000232668492 -0.4695819670648 0.2 0.3 + 6 0.0000703315007 -0.4695777553754 0.5 0.5 + 7 0.0000389086197 -0.4695819901713 0.5 0.5 + 8 0.0000319459989 -0.4695818609736 0.4 0.5 + 9 0.0000271279299 -0.4695819254860 0.5 0.5 + 10 0.0000232668395 -0.4695818931036 0.5 0.5 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001341477 -0.4695819867662 0.2 0.3 + 11 0.0000001341461 -0.4695819128048 0.5 0.5 -------------------------------------------------------- Iterations converged - MBPT(2) correlation energy / hartree = -0.469581986766191 - MBPT(2) total energy / hartree = -150.124632576742300 - - Parallel integral file used 45 records with 0 large values - + MBPT(2) correlation energy / hartree = -0.469581912804840 + MBPT(2) total energy / hartree = -150.124632500129081 ccCA: MP2 calculation with aug-cc-pVQZ basis NWChem SCF Module ----------------- @@ -5985,8 +12126,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 2 charge = 0.00 wavefunction = ROHF - input vectors = project - output vectors = ./o2_ccca.aVQZ.movecs + input vectors = /scratch/o2_ccca.movecs + output vectors = /scratch/o2_ccca.movecs use symmetry = T symmetry adapt = T @@ -6011,38 +12152,59 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 19 - Forming initial guess at 63.1s + Forming initial guess at 34.5s + + + !! nbf/nmo/basis-name mismatch + nbf= 160 nbf_file= 92 + nmo= 160 nmo_file= 92 + basis="aug-cc-pvqz" basis_file="aug-cc-pvtz" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Loading old vectors from job with title : + +O2, ccCA test - Orbital projection guess - ------------------------ + Load of old vectors failed. Forcing atomic density guess + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -149.57144277 + + Non-variational initial energy + ------------------------------ - Filename = ./o2_ccca.aVTZ.movecs - Old title = "O2, ccCA test" - Old basis size = 92 - Old no. of sets = 1 - Old no. of MOs = 92 - Old basis name = aug-cc-pvtz - Basis name on file = aug-cc-pvtz + Total energy = -149.651228 + 1-e energy = -262.184425 + 2-e energy = 84.445747 + HOMO = -0.200722 + LUMO = -0.200722 + - - !! scf_movecs_sym_adapt: 68 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 68 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + Warning - the HOMO and LUMO are degenerate and you are using symmetry. + This can lead to non-variational energies and poor convergence. + Modify the initial guess, or use an open-shell wavefunction, or turn + off symmetry. + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Symmetry analysis of molecular orbitals - initial ------------------------------------------------- + + !! scf_movecs_sym_adapt: 120 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 116 vectors were symmetry contaminated + Numbering of irreducible representations: 1 ag 2 au 3 b1g 4 b1u 5 b2g @@ -6050,53 +12212,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Orbital symmetries: - 1 ag 2 b1u 3 ag 4 b1u 5 ag - 6 b2u 7 b3u 8 b2g 9 b3g 10 b1u - 11 ag 12 b2u 13 b3u 14 b2g 15 b3g + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b3g 9 b2g 10 b1u + 11 ag 12 b3u 13 b2u 14 b3g 15 b2g 16 ag 17 b1u 18 b1u 19 ag - Starting SCF solution at 63.3s + Starting SCF solution at 34.8s ---------------------------------------------- Quadratically convergent ROHF - Convergence threshold : 1.000E-04 + Convergence threshold : 1.000E-06 Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 + Final Fock-matrix accuracy: 1.000E-12 ---------------------------------------------- - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 106 Max. records in file = 139163 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.304D+05 #integrals = 1.101D+07 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 2 moved= 10 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -149.6636180817 3.37D-01 9.73D-02 46.5 - 2 -149.6651463259 1.13D-02 3.91D-03 46.7 - 3 -149.6651506964 4.95D-05 2.41D-05 47.2 + 1 -149.6314819391 8.02D-01 2.22D-01 30.7 + 2 -149.6635611281 1.55D-01 4.16D-02 31.6 + 3 -149.6651487469 5.32D-03 1.48D-03 32.9 + 4 -149.6651506952 7.24D-06 1.94D-06 34.8 + 5 -149.6651506952 3.88D-08 9.95D-09 36.3 Final ROHF results ------------------ - Total SCF energy = -149.665150696433 - One-electron energy = -261.721607054215 - Two-electron energy = 83.969006811198 - Nuclear repulsion energy = 28.087449546584 + Total SCF energy = -149.665150695234 + One-electron energy = -261.721620163598 + Two-electron energy = 83.969020234564 + Nuclear repulsion energy = 28.087449233800 - Time for solution = 3.6s + Time for solution = 6.0s @@ -6111,8 +12263,8 @@ File balance: exchanges= 2 moved= 10 time= 0.0 Orbital symmetries: 1 ag 2 b1u 3 ag 4 b1u 5 ag - 6 b3u 7 b2u 8 b3g 9 b2g 10 b1u - 11 ag 12 b2u 13 b3u 14 b3g 15 b2g + 6 b3u 7 b2u 8 b2g 9 b3g 10 b1u + 11 ag 12 b3u 13 b2u 14 b3g 15 b2g 16 ag 17 b1u 18 ag 19 b1g Final eigenvalues @@ -6143,177 +12295,177 @@ File balance: exchanges= 2 moved= 10 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-2.072960D+01 Symmetry=b1u - MO Center= -6.3D-18, -1.2D-17, -2.1D-15, r^2= 3.8D-01 + MO Center= -1.4D-34, -9.5D-35, 5.0D-17, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.701760 1 O s 81 -0.701760 2 O s Vector 3 Occ=2.000000D+00 E=-1.651291D+00 Symmetry=ag - MO Center= 6.4D-30, -1.5D-31, 2.1D-15, r^2= 4.9D-01 + MO Center= -2.3D-19, -1.7D-19, -5.5D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 0.327334 2 O s 4 0.327334 1 O s + 4 0.327333 1 O s 84 0.327333 2 O s 2 0.229142 1 O s 82 0.229142 2 O s - 3 0.182966 1 O s 83 0.182966 2 O s + 3 0.182965 1 O s 83 0.182965 2 O s - Vector 4 Occ=2.000000D+00 E=-1.098821D+00 Symmetry=b1u - MO Center= -5.7D-18, 1.9D-18, -8.4D-16, r^2= 1.1D+00 + Vector 4 Occ=2.000000D+00 E=-1.098820D+00 Symmetry=b1u + MO Center= -3.4D-18, -2.4D-18, -5.4D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.422397 1 O s 84 -0.422397 2 O s - 85 -0.266307 2 O s 5 0.266307 1 O s - 82 -0.249985 2 O s 2 0.249985 1 O s - 83 -0.203939 2 O s 3 0.203939 1 O s + 4 0.422394 1 O s 84 -0.422394 2 O s + 5 0.266297 1 O s 85 -0.266297 2 O s + 2 0.249984 1 O s 82 -0.249984 2 O s + 3 0.203938 1 O s 83 -0.203938 2 O s - Vector 5 Occ=2.000000D+00 E=-7.366294D-01 Symmetry=ag - MO Center= 1.8D-17, 5.0D-17, -2.4D-14, r^2= 1.1D+00 + Vector 5 Occ=2.000000D+00 E=-7.366300D-01 Symmetry=ag + MO Center= 7.5D-33, 3.7D-33, -6.2D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.278288 2 O pz 15 -0.278288 1 O pz - 92 0.233345 2 O pz 12 -0.233345 1 O pz - 5 0.168885 1 O s 85 0.168885 2 O s - 84 0.166441 2 O s 4 0.166441 1 O s + 15 0.278288 1 O pz 95 -0.278288 2 O pz + 12 0.233346 1 O pz 92 -0.233346 2 O pz + 5 -0.168885 1 O s 85 -0.168885 2 O s + 4 -0.166442 1 O s 84 -0.166442 2 O s - Vector 6 Occ=2.000000D+00 E=-7.065828D-01 Symmetry=b3u - MO Center= -1.3D-17, 1.1D-34, 1.2D-16, r^2= 8.5D-01 + Vector 6 Occ=2.000000D+00 E=-7.065827D-01 Symmetry=b3u + MO Center= -7.3D-16, 2.2D-30, -6.1D-17, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 93 0.289985 2 O px 13 0.289985 1 O px - 90 0.228199 2 O px 10 0.228199 1 O px + 13 0.289983 1 O px 93 0.289983 2 O px + 10 0.228200 1 O px 90 0.228200 2 O px - Vector 7 Occ=2.000000D+00 E=-7.065828D-01 Symmetry=b2u - MO Center= 2.0D-17, 1.9D-17, -3.5D-14, r^2= 8.5D-01 + Vector 7 Occ=2.000000D+00 E=-7.065827D-01 Symmetry=b2u + MO Center= 1.3D-30, -3.7D-16, 1.4D-16, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.289985 1 O py 94 0.289985 2 O py - 91 0.228199 2 O py 11 0.228199 1 O py + 14 0.289983 1 O py 94 0.289983 2 O py + 11 0.228200 1 O py 91 0.228200 2 O py - Vector 8 Occ=1.000000D+00 E=-2.107662D-01 Symmetry=b3g - MO Center= 2.1D-31, 5.9D-18, 3.5D-14, r^2= 9.5D-01 + Vector 8 Occ=1.000000D+00 E=-2.107651D-01 Symmetry=b2g + MO Center= -2.1D-19, 2.4D-37, -6.5D-17, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 94 0.348887 2 O py 14 -0.348887 1 O py - 91 0.278003 2 O py 11 -0.278003 1 O py - 97 0.235626 2 O py 17 -0.235626 1 O py + 13 0.348887 1 O px 93 -0.348887 2 O px + 10 0.278004 1 O px 90 -0.278004 2 O px + 16 0.235632 1 O px 96 -0.235632 2 O px - Vector 9 Occ=1.000000D+00 E=-2.107662D-01 Symmetry=b2g - MO Center= -6.6D-19, 2.4D-32, -5.3D-17, r^2= 9.5D-01 + Vector 9 Occ=1.000000D+00 E=-2.107651D-01 Symmetry=b3g + MO Center= 5.3D-33, -8.4D-18, -1.3D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.348887 1 O px 93 0.348887 2 O px - 10 -0.278003 1 O px 90 0.278003 2 O px - 16 -0.235626 1 O px 96 0.235626 2 O px + 14 0.348887 1 O py 94 -0.348887 2 O py + 11 0.278004 1 O py 91 -0.278004 2 O py + 17 0.235632 1 O py 97 -0.235632 2 O py - Vector 10 Occ=0.000000D+00 E= 8.500081D-02 Symmetry=b1u - MO Center= -8.7D-29, 5.0D-29, 3.1D-14, r^2= 1.4D+01 + Vector 10 Occ=0.000000D+00 E= 8.500091D-02 Symmetry=b1u + MO Center= 3.4D-32, -4.9D-21, 3.3D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 9.151322 1 O s 86 -9.151322 2 O s - 5 3.030560 1 O s 85 -3.030560 2 O s - 101 2.693666 2 O pz 21 2.693666 1 O pz - 98 2.232752 2 O pz 18 2.232752 1 O pz - 119 -0.514108 2 O d 0 39 0.514108 1 O d 0 + 6 9.151327 1 O s 86 -9.151327 2 O s + 5 3.030561 1 O s 85 -3.030561 2 O s + 21 2.693667 1 O pz 101 2.693667 2 O pz + 18 2.232752 1 O pz 98 2.232752 2 O pz + 39 0.514108 1 O d 0 119 -0.514108 2 O d 0 - Vector 11 Occ=0.000000D+00 E= 1.252230D-01 Symmetry=ag - MO Center= -5.6D-30, 2.3D-17, 8.0D-15, r^2= 8.8D+00 + Vector 11 Occ=0.000000D+00 E= 1.252231D-01 Symmetry=ag + MO Center= 6.5D-16, 4.0D-16, 2.3D-16, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.011929 1 O s 86 1.011929 2 O s - 101 0.983290 2 O pz 21 -0.983290 1 O pz - 85 -0.598793 2 O s 5 -0.598793 1 O s + 21 -0.983290 1 O pz 101 0.983290 2 O pz + 5 -0.598794 1 O s 85 -0.598794 2 O s 18 0.396754 1 O pz 98 -0.396754 2 O pz - Vector 12 Occ=0.000000D+00 E= 1.328503D-01 Symmetry=b2u - MO Center= 2.9D-20, -1.2D-17, -1.5D-18, r^2= 8.4D+00 + Vector 12 Occ=0.000000D+00 E= 1.328502D-01 Symmetry=b3u + MO Center= -5.4D-19, -1.1D-32, 2.9D-17, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 0.652431 2 O py 20 0.652431 1 O py - 17 -0.276802 1 O py 97 -0.276802 2 O py - - Vector 13 Occ=0.000000D+00 E= 1.328503D-01 Symmetry=b3u - MO Center= -7.5D-18, 2.3D-19, 2.3D-16, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.652431 2 O px 19 0.652431 1 O px + 19 0.652431 1 O px 99 0.652431 2 O px 16 -0.276802 1 O px 96 -0.276802 2 O px - Vector 14 Occ=0.000000D+00 E= 1.698280D-01 Symmetry=b3g - MO Center= -7.7D-30, 1.3D-18, -3.2D-16, r^2= 1.2D+01 + Vector 13 Occ=0.000000D+00 E= 1.328502D-01 Symmetry=b2u + MO Center= -3.0D-35, -3.3D-19, 6.7D-18, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 100 2.608873 2 O py 20 -2.608873 1 O py - 17 -0.809388 1 O py 97 0.809388 2 O py - 38 -0.720305 1 O d -1 118 -0.720305 2 O d -1 + 20 0.652431 1 O py 100 0.652431 2 O py + 17 -0.276802 1 O py 97 -0.276802 2 O py + + Vector 14 Occ=0.000000D+00 E= 1.698280D-01 Symmetry=b3g + MO Center= 1.4D-35, -9.5D-22, 5.1D-16, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 2.608873 1 O py 100 -2.608873 2 O py + 17 0.809389 1 O py 97 -0.809389 2 O py + 38 0.720305 1 O d -1 118 0.720305 2 O d -1 Vector 15 Occ=0.000000D+00 E= 1.698280D-01 Symmetry=b2g - MO Center= 1.0D-18, -3.4D-31, -1.8D-15, r^2= 1.2D+01 + MO Center= -1.2D-21, -1.5D-35, 9.7D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 2.608873 1 O px 99 -2.608873 2 O px - 96 -0.809388 2 O px 16 0.809388 1 O px + 16 0.809389 1 O px 96 -0.809389 2 O px 40 -0.720305 1 O d 1 120 -0.720305 2 O d 1 Vector 16 Occ=0.000000D+00 E= 1.728165D-01 Symmetry=ag - MO Center= 2.7D-19, 4.5D-17, -2.1D-15, r^2= 9.1D+00 + MO Center= 8.5D-17, 2.4D-18, -7.0D-15, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.890051 1 O pz 101 -1.890051 2 O pz - 85 -1.431606 2 O s 5 -1.431606 1 O s + 21 1.890052 1 O pz 101 -1.890052 2 O pz + 5 -1.431606 1 O s 85 -1.431606 2 O s 18 0.932839 1 O pz 98 -0.932839 2 O pz 39 0.849918 1 O d 0 119 0.849918 2 O d 0 6 0.767803 1 O s 86 0.767803 2 O s - Vector 17 Occ=0.000000D+00 E= 2.827858D-01 Symmetry=b1u - MO Center= 1.1D-28, -1.9D-28, 8.9D-14, r^2= 1.1D+01 + Vector 17 Occ=0.000000D+00 E= 2.827862D-01 Symmetry=b1u + MO Center= 3.8D-20, -8.6D-21, -3.8D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 17.959918 2 O s 6 -17.959918 1 O s - 85 6.623686 2 O s 5 -6.623686 1 O s - 18 -5.240748 1 O pz 98 -5.240748 2 O pz - 21 -3.766198 1 O pz 101 -3.766198 2 O pz - 39 -1.156466 1 O d 0 119 1.156466 2 O d 0 + 6 17.959927 1 O s 86 -17.959927 2 O s + 5 6.623688 1 O s 85 -6.623688 2 O s + 18 5.240752 1 O pz 98 5.240752 2 O pz + 21 3.766199 1 O pz 101 3.766199 2 O pz + 39 1.156466 1 O d 0 119 -1.156466 2 O d 0 - Vector 18 Occ=0.000000D+00 E= 4.302479D-01 Symmetry=ag - MO Center= 1.2D-16, 6.6D-16, 9.2D-16, r^2= 3.7D+00 + Vector 18 Occ=0.000000D+00 E= 4.302478D-01 Symmetry=ag + MO Center= 3.1D-29, 1.8D-29, 3.6D-17, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.601594 1 O d 2 121 0.601594 2 O d 2 - Vector 19 Occ=0.000000D+00 E= 4.302479D-01 Symmetry=b1g - MO Center= -3.9D-16, 1.1D-16, 9.3D-16, r^2= 3.7D+00 + Vector 19 Occ=0.000000D+00 E= 4.302478D-01 Symmetry=b1g + MO Center= -4.4D-30, -2.3D-30, -7.8D-18, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.601594 1 O d -2 117 0.601594 2 O d -2 - Vector 20 Occ=0.000000D+00 E= 4.755122D-01 Symmetry=b1u - MO Center= 1.5D-29, 4.3D-29, -6.9D-14, r^2= 3.2D+00 + Vector 20 Occ=0.000000D+00 E= 4.755128D-01 Symmetry=b1u + MO Center= -3.5D-32, 2.4D-19, -6.5D-15, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 5.436994 2 O s 6 -5.436994 1 O s - 18 -2.124666 1 O pz 98 -2.124666 2 O pz - 85 1.875909 2 O s 5 -1.875909 1 O s - 101 -0.899661 2 O pz 21 -0.899661 1 O pz - 15 -0.637472 1 O pz 95 -0.637472 2 O pz + 6 5.436932 1 O s 86 -5.436932 2 O s + 18 2.124640 1 O pz 98 2.124640 2 O pz + 5 1.875873 1 O s 85 -1.875873 2 O s + 21 0.899649 1 O pz 101 0.899649 2 O pz + 15 0.637468 1 O pz 95 0.637468 2 O pz - Vector 21 Occ=0.000000D+00 E= 4.878154D-01 Symmetry=ag - MO Center= 1.6D-15, 5.3D-16, 9.4D-14, r^2= 7.1D+00 + Vector 21 Occ=0.000000D+00 E= 4.878155D-01 Symmetry=ag + MO Center= 1.7D-15, 2.4D-15, 1.1D-12, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 2.600350 2 O s 5 2.600350 1 O s + 5 2.600351 1 O s 85 2.600351 2 O s 39 -2.498598 1 O d 0 119 -2.498598 2 O d 0 - 18 -2.310622 1 O pz 98 2.310622 2 O pz - 101 1.851546 2 O pz 21 -1.851546 1 O pz - 86 -1.298444 2 O s 6 -1.298444 1 O s + 18 -2.310623 1 O pz 98 2.310623 2 O pz + 21 -1.851546 1 O pz 101 1.851546 2 O pz + 6 -1.298445 1 O s 86 -1.298445 2 O s Vector 22 Occ=0.000000D+00 E= 5.505411D-01 Symmetry=b3g - MO Center= -5.8D-16, 1.2D-14, -4.1D-14, r^2= 7.6D+00 + MO Center= -1.5D-29, -3.4D-18, 1.7D-15, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 97 5.678193 2 O py 17 -5.678193 1 O py - 38 -3.819777 1 O d -1 118 -3.819777 2 O d -1 - 20 -2.189986 1 O py 100 2.189986 2 O py - 33 -0.617138 1 O d -1 113 -0.617138 2 O d -1 - 58 -0.578254 1 O f -1 138 0.578254 2 O f -1 + 17 5.678192 1 O py 97 -5.678192 2 O py + 38 3.819777 1 O d -1 118 3.819777 2 O d -1 + 20 2.189986 1 O py 100 -2.189986 2 O py + 33 0.617138 1 O d -1 113 0.617138 2 O d -1 + 58 0.578255 1 O f -1 138 -0.578255 2 O f -1 center of mass @@ -6322,8 +12474,8 @@ File balance: exchanges= 2 moved= 10 time= 0.0 moments of inertia (a.u.) ------------------ - 41.522848847127 0.000000000000 0.000000000000 - 0.000000000000 41.522848847127 0.000000000000 + 41.522849771930 0.000000000000 0.000000000000 + 0.000000000000 41.522849771930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -6339,30 +12491,27 @@ File balance: exchanges= 2 moved= 10 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.35 0.39 0.12 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 - 2 O 8 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.35 0.39 0.12 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 + 1 O 8 1.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.13 0.35 0.39 0.12 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 + 2 O 8 1.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.13 0.35 0.39 0.12 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 -2.000000 16.000000 + 0 0 0 0 -0.000000 -2.000000 16.000000 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - 2 2 0 0 -7.437574 -1.382468 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.437574 -1.382468 0.000000 + 2 2 0 0 -7.437564 -1.382464 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -7.437564 -1.382464 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -7.691878 -4.010012 20.768031 + 2 0 0 2 -7.691888 -4.010001 20.768032 - - Parallel integral file used 255 records with 0 large values - NWChem Extensible Many-Electron Theory Module --------------------------------------------- @@ -6381,7 +12530,7 @@ File balance: exchanges= 2 moved= 10 time= 0.0 General Information ------------------- - Number of processors : 4 + Number of processors : 30 Wavefunction type : Restricted open-shell Hartree-Fock No. of electrons : 16 Alpha electrons : 9 @@ -6398,7 +12547,7 @@ File balance: exchanges= 2 moved= 10 time= 0.0 Number of AO shells : 40 Use of symmetry is : on Symmetry adaption is : on - Schwarz screening : 0.10D-07 + Schwarz screening : 0.10D-11 Correlation Information ----------------------- @@ -6414,11 +12563,25 @@ File balance: exchanges= 2 moved= 10 time= 0.0 T(I) DIIS level shift : 0.00D+00 CC-T/L Amplitude update : 5-th order DIIS I/O scheme : Global Array Library + L-threshold : 0.10D-05 + EOM-threshold : 0.10D-05 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F Memory Information ------------------ - Available GA space size is 2097100800 doubles - Available MA space size is 144173891 doubles + Available GA space size is ********** doubles + Available MA space size is 115432972 doubles Maximum block size supplied by input Maximum block size 5 doubles @@ -6509,77 +12672,57 @@ File balance: exchanges= 2 moved= 10 time= 0.0 Global array virtual files algorithm will be used Parallel file system coherency ......... OK - - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 106 Max. records in file = 139163 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 3.364D+05 #integrals = 1.577D+07 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 2 moved= 8 time= 0.0 - Fock matrix recomputed 1-e file size = 6972 - 1-e file name = ./o2_ccca.f1 - Cpu & wall time / sec 4.2 4.8 + 1-e file name = /scratch/o2_ccca.f1 + Cpu & wall time / sec 0.5 0.6 tce_ao2e: fast2e=1 half-transformed integrals in memory 2-e (intermediate) file size = 1296076800 - 2-e (intermediate) file name = ./o2_ccca.v2i - Cpu & wall time / sec 95.5 99.1 + 2-e (intermediate) file name = /scratch/o2_ccca.v2i + Cpu & wall time / sec 9.5 9.7 tce_mo2e: fast2e=1 2-e integrals stored in memory 2-e file size = 120317644 - 2-e file name = ./o2_ccca.v2 - Cpu & wall time / sec 397.8 398.1 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F + 2-e file name = /scratch/o2_ccca.v2 + Cpu & wall time / sec 89.9 92.6 T1-number-of-tasks 48 t1 file size = 278 - t1 file name = ./o2_ccca.t1 + t1 file name = /scratch/o2_ccca.t1 t1 file handle = -998 T2-number-of-boxes 5956 t2 file size = 176723 - t2 file name = ./o2_ccca.t2 + t2 file name = /scratch/o2_ccca.t2 t2 file handle = -995 MBPT(2) iterations -------------------------------------------------------- Iter Residuum Correlation Cpu Wall -------------------------------------------------------- - 1 0.1398810690173 -0.5352344711378 0.5 0.9 - 2 0.0502970237136 -0.4903740251056 0.6 0.9 - 3 0.0237518395312 -0.5028831825213 0.7 1.0 - 4 0.0124652922145 -0.4980617456459 0.6 1.0 - 5 0.0071743233854 -0.5002200806361 0.7 1.0 + 1 0.1398817440257 -0.5352340968728 1.4 1.4 + 2 0.0502973781902 -0.4903735353880 1.4 1.4 + 3 0.0237520350223 -0.5028827618006 1.4 1.4 + 4 0.0124654075954 -0.4980612889683 1.4 1.4 + 5 0.0071743999790 -0.5002196431904 1.4 1.5 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000790944170 -0.4995223694165 0.6 1.0 - 7 0.0000496021657 -0.4995266613838 0.7 1.0 - 8 0.0000434735177 -0.4995265390646 0.6 1.0 - 9 0.0000393257720 -0.4995266028777 0.7 1.0 - 10 0.0000359680989 -0.4995265670903 0.6 0.9 + 6 0.0000790953869 -0.4995219251328 1.5 1.5 + 7 0.0000496029235 -0.4995262171429 1.4 1.5 + 8 0.0000434743715 -0.4995260948190 1.4 1.5 + 9 0.0000393267215 -0.4995261586331 1.4 1.5 + 10 0.0000359691334 -0.4995261228454 1.5 1.5 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001618330 -0.4995265901080 0.6 0.9 + 11 0.0000001618346 -0.4995261458631 1.4 1.5 -------------------------------------------------------- Iterations converged - MBPT(2) correlation energy / hartree = -0.499526590108016 - MBPT(2) total energy / hartree = -150.164677286541263 - - Parallel integral file used 363 records with 0 large values - + MBPT(2) correlation energy / hartree = -0.499526145863093 + MBPT(2) total energy / hartree = -150.164676841096849 ccCA: MP2 calculation with cc-pVTZ basis NWChem SCF Module ----------------- @@ -6596,8 +12739,8 @@ File balance: exchanges= 2 moved= 8 time= 0.0 open shells = 2 charge = 0.00 wavefunction = ROHF - input vectors = project - output vectors = ./o2_ccca.VTZ.movecs + input vectors = /scratch/o2_ccca.movecs + output vectors = /scratch/o2_ccca.movecs use symmetry = T symmetry adapt = T @@ -6622,31 +12765,59 @@ File balance: exchanges= 2 moved= 8 time= 0.0 b3u 7 - Forming initial guess at 580.8s + Forming initial guess at 162.0s + + + !! nbf/nmo/basis-name mismatch + nbf= 60 nbf_file= 160 + nmo= 60 nmo_file= 160 + basis="cc-pvtz" basis_file="aug-cc-pvqz" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Loading old vectors from job with title : + +O2, ccCA test - Orbital projection guess - ------------------------ + Load of old vectors failed. Forcing atomic density guess + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -149.56133901 + + Non-variational initial energy + ------------------------------ - Filename = ./o2_ccca.aVDZ.movecs - Old title = "O2, ccCA test" - Old basis size = 46 - Old no. of sets = 1 - Old no. of MOs = 46 - Old basis name = aug-cc-pvdz - Basis name on file = aug-cc-pvdz + Total energy = -149.640573 + 1-e energy = -262.225965 + 2-e energy = 84.497943 + HOMO = -0.196170 + LUMO = -0.196170 + - - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + Warning - the HOMO and LUMO are degenerate and you are using symmetry. + This can lead to non-variational energies and poor convergence. + Modify the initial guess, or use an open-shell wavefunction, or turn + off symmetry. + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Symmetry analysis of molecular orbitals - initial ------------------------------------------------- + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated + Numbering of irreducible representations: 1 ag 2 au 3 b1g 4 b1u 5 b2g @@ -6654,54 +12825,43 @@ File balance: exchanges= 2 moved= 8 time= 0.0 Orbital symmetries: - 1 ag 2 b1u 3 ag 4 b1u 5 ag - 6 b3u 7 b2u 8 b2g 9 b3g 10 b1u - 11 ag 12 b3u 13 b2u 14 b3g 15 b2g - 16 ag 17 b1u 18 b1u 19 ag + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b3g 9 b2g 10 b1u + 11 b1u 12 b2u 13 b3u 14 ag 15 b3g + 16 b2g 17 ag 18 b1u 19 b1g - Starting SCF solution at 580.8s + Starting SCF solution at 162.1s ---------------------------------------------- Quadratically convergent ROHF - Convergence threshold : 1.000E-04 + Convergence threshold : 1.000E-06 Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 + Final Fock-matrix accuracy: 1.000E-12 ---------------------------------------------- - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 139163 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.512D+04 #integrals = 2.576D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -149.6446892419 6.01D-01 2.42D-01 552.3 - 2 -149.6528460599 4.48D-02 1.41D-02 552.3 - 3 -149.6529164055 1.42D-03 4.43D-04 552.3 - 4 -149.6529165158 7.50D-06 3.34D-06 552.4 + 1 -149.6223563865 7.74D-01 2.35D-01 153.9 + 2 -149.6518533935 1.38D-01 5.32D-02 154.0 + 3 -149.6529153789 4.34D-03 1.75D-03 154.2 + 4 -149.6529165131 4.07D-06 1.51D-06 154.3 + 5 -149.6529165131 1.61D-08 5.49D-09 154.4 Final ROHF results ------------------ - Total SCF energy = -149.652916515753 - One-electron energy = -261.733169705337 - Two-electron energy = 83.992803643000 - Nuclear repulsion energy = 28.087449546584 + Total SCF energy = -149.652916513071 + One-electron energy = -261.733169368281 + Two-electron energy = 83.992803621411 + Nuclear repulsion energy = 28.087449233800 - Time for solution = 0.2s + Time for solution = 0.6s @@ -6717,7 +12877,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 ag 2 b1u 3 ag 4 b1u 5 ag 6 b3u 7 b2u 8 b2g 9 b3g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 b3g + 11 b2u 12 b3u 13 ag 14 b1u 15 b3g 16 b2g 17 ag 18 b1u 19 ag Final eigenvalues @@ -6748,68 +12908,68 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-2.072774D+01 Symmetry=b1u - MO Center= 2.9D-18, -9.1D-18, -2.8D-16, r^2= 3.8D-01 + MO Center= -5.9D-38, -1.7D-37, 6.1D-18, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.689624 1 O s 31 -0.689624 2 O s - Vector 3 Occ=2.000000D+00 E=-1.649747D+00 Symmetry=ag - MO Center= -3.5D-17, 1.1D-16, 1.1D-14, r^2= 4.9D-01 + Vector 3 Occ=2.000000D+00 E=-1.649746D+00 Symmetry=ag + MO Center= 3.5D-38, 3.8D-36, 1.4D-17, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.372752 2 O s 2 0.372752 1 O s - 34 0.154681 2 O s 4 0.154681 1 O s + 2 0.372752 1 O s 32 0.372752 2 O s + 4 0.154681 1 O s 34 0.154681 2 O s Vector 4 Occ=2.000000D+00 E=-1.096967D+00 Symmetry=b1u - MO Center= 2.1D-17, 2.1D-16, -2.5D-15, r^2= 1.1D+00 + MO Center= 4.2D-20, 2.7D-20, -5.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.413881 2 O s 2 -0.413881 1 O s - 4 -0.319295 1 O s 34 0.319295 2 O s + 2 0.413881 1 O s 32 -0.413881 2 O s + 4 0.319295 1 O s 34 -0.319295 2 O s - Vector 5 Occ=2.000000D+00 E=-7.336398D-01 Symmetry=ag - MO Center= -2.3D-17, 1.2D-16, -1.9D-16, r^2= 1.1D+00 + Vector 5 Occ=2.000000D+00 E=-7.336399D-01 Symmetry=ag + MO Center= -2.4D-18, -6.4D-18, -1.6D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.323375 1 O pz 40 -0.323375 2 O pz - 37 -0.254963 2 O pz 7 0.254963 1 O pz + 7 0.254963 1 O pz 37 -0.254963 2 O pz 4 -0.216076 1 O s 34 -0.216076 2 O s - 43 -0.163317 2 O pz 13 0.163317 1 O pz + 13 0.163317 1 O pz 43 -0.163317 2 O pz - Vector 6 Occ=2.000000D+00 E=-7.040469D-01 Symmetry=b3u - MO Center= 3.3D-17, 1.2D-17, 2.4D-15, r^2= 8.5D-01 + Vector 6 Occ=2.000000D+00 E=-7.040467D-01 Symmetry=b3u + MO Center= 3.6D-18, -1.1D-35, -8.3D-17, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.321574 1 O px 38 0.321574 2 O px - 35 0.248214 2 O px 5 0.248214 1 O px - 41 0.194644 2 O px 11 0.194644 1 O px + 5 0.248214 1 O px 35 0.248214 2 O px + 11 0.194644 1 O px 41 0.194644 2 O px - Vector 7 Occ=2.000000D+00 E=-7.040469D-01 Symmetry=b2u - MO Center= 1.4D-17, -2.0D-16, 1.0D-15, r^2= 8.5D-01 + Vector 7 Occ=2.000000D+00 E=-7.040467D-01 Symmetry=b2u + MO Center= -5.8D-35, 1.9D-18, 5.6D-17, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.321574 2 O py 9 0.321574 1 O py + 9 0.321574 1 O py 39 0.321574 2 O py 6 0.248214 1 O py 36 0.248214 2 O py - 42 0.194644 2 O py 12 0.194644 1 O py + 12 0.194644 1 O py 42 0.194644 2 O py - Vector 8 Occ=1.000000D+00 E=-2.077679D-01 Symmetry=b2g - MO Center= 1.8D-16, 2.9D-17, -2.0D-16, r^2= 9.4D-01 + Vector 8 Occ=1.000000D+00 E=-2.077678D-01 Symmetry=b2g + MO Center= -1.5D-18, -6.0D-32, 5.6D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.384271 2 O px 8 -0.384271 1 O px - 11 -0.304733 1 O px 41 0.304733 2 O px - 5 -0.300324 1 O px 35 0.300324 2 O px + 8 0.384271 1 O px 38 -0.384271 2 O px + 11 0.304733 1 O px 41 -0.304733 2 O px + 5 0.300324 1 O px 35 -0.300324 2 O px - Vector 9 Occ=1.000000D+00 E=-2.077679D-01 Symmetry=b3g - MO Center= -6.8D-32, -1.7D-16, -1.0D-15, r^2= 9.4D-01 + Vector 9 Occ=1.000000D+00 E=-2.077678D-01 Symmetry=b3g + MO Center= 1.3D-35, -9.9D-21, 0.0D+00, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.384271 1 O py 39 -0.384271 2 O py 12 0.304733 1 O py 42 -0.304733 2 O py 6 0.300324 1 O py 36 -0.300324 2 O py - Vector 10 Occ=0.000000D+00 E= 4.047409D-01 Symmetry=b1u - MO Center= -4.3D-18, 6.7D-31, -3.2D-15, r^2= 2.7D+00 + Vector 10 Occ=0.000000D+00 E= 4.047410D-01 Symmetry=b1u + MO Center= -4.8D-20, -1.1D-34, 0.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.215662 1 O s 34 -2.215662 2 O s @@ -6818,77 +12978,77 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.211214 1 O s 32 -0.211214 2 O s 7 0.152092 1 O pz 37 0.152092 2 O pz - Vector 11 Occ=0.000000D+00 E= 7.122487D-01 Symmetry=b3u - MO Center= -1.5D-16, -3.2D-32, 1.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.710211 2 O px 11 0.710211 1 O px - 8 -0.534469 1 O px 38 -0.534469 2 O px - 5 -0.163657 1 O px 35 -0.163657 2 O px - - Vector 12 Occ=0.000000D+00 E= 7.122487D-01 Symmetry=b2u - MO Center= 3.3D-32, -2.0D-17, 2.3D-17, r^2= 2.1D+00 + Vector 11 Occ=0.000000D+00 E= 7.122487D-01 Symmetry=b2u + MO Center= 1.7D-35, 4.6D-18, -2.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.710211 1 O py 42 0.710211 2 O py - 39 -0.534469 2 O py 9 -0.534469 1 O py - 36 -0.163657 2 O py 6 -0.163657 1 O py + 9 -0.534469 1 O py 39 -0.534469 2 O py + 6 -0.163657 1 O py 36 -0.163657 2 O py - Vector 13 Occ=0.000000D+00 E= 7.355222D-01 Symmetry=ag - MO Center= -3.2D-16, -3.3D-16, 2.7D-15, r^2= 3.0D+00 + Vector 12 Occ=0.000000D+00 E= 7.122487D-01 Symmetry=b3u + MO Center= -2.7D-18, 6.7D-35, 2.8D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.710211 1 O px 41 0.710211 2 O px + 8 -0.534469 1 O px 38 -0.534469 2 O px + 5 -0.163657 1 O px 35 -0.163657 2 O px + + Vector 13 Occ=0.000000D+00 E= 7.355221D-01 Symmetry=ag + MO Center= 2.9D-21, 4.2D-21, 7.8D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.019968 1 O pz 43 -1.019968 2 O pz - 40 0.489592 2 O pz 10 -0.489592 1 O pz - 34 -0.385952 2 O s 4 -0.385952 1 O s + 10 -0.489592 1 O pz 40 0.489592 2 O pz + 4 -0.385952 1 O s 34 -0.385952 2 O s Vector 14 Occ=0.000000D+00 E= 7.555495D-01 Symmetry=b1u - MO Center= 3.7D-18, -3.1D-17, -6.0D-16, r^2= 2.0D+00 + MO Center= -2.7D-18, -3.1D-19, -7.8D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.734300 2 O s 4 -1.734300 1 O s - 43 -1.520670 2 O pz 13 -1.520670 1 O pz - 40 0.388117 2 O pz 10 0.388117 1 O pz - 7 0.326116 1 O pz 37 0.326116 2 O pz - 51 0.319651 2 O d 0 21 -0.319651 1 O d 0 + 4 1.734300 1 O s 34 -1.734300 2 O s + 13 1.520670 1 O pz 43 1.520670 2 O pz + 10 -0.388117 1 O pz 40 -0.388117 2 O pz + 7 -0.326116 1 O pz 37 -0.326116 2 O pz + 21 0.319651 1 O d 0 51 -0.319651 2 O d 0 - Vector 15 Occ=0.000000D+00 E= 8.256973D-01 Symmetry=b3g - MO Center= -6.0D-32, 1.0D-16, 1.6D-16, r^2= 2.7D+00 + Vector 15 Occ=0.000000D+00 E= 8.256972D-01 Symmetry=b3g + MO Center= 2.1D-32, -5.7D-19, 1.1D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.319529 1 O py 42 -1.319529 2 O py - 39 0.509741 2 O py 9 -0.509741 1 O py + 9 -0.509741 1 O py 39 0.509741 2 O py 6 -0.156909 1 O py 36 0.156909 2 O py - Vector 16 Occ=0.000000D+00 E= 8.256973D-01 Symmetry=b2g - MO Center= -1.3D-16, 1.2D-19, -9.1D-17, r^2= 2.7D+00 + Vector 16 Occ=0.000000D+00 E= 8.256972D-01 Symmetry=b2g + MO Center= 1.9D-18, -1.3D-35, 1.1D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.319529 1 O px 41 -1.319529 2 O px - 38 0.509741 2 O px 8 -0.509741 1 O px - 35 0.156909 2 O px 5 -0.156909 1 O px + 8 -0.509741 1 O px 38 0.509741 2 O px + 5 -0.156909 1 O px 35 0.156909 2 O px Vector 17 Occ=0.000000D+00 E= 8.870049D-01 Symmetry=ag - MO Center= 8.6D-18, 8.0D-17, -3.3D-15, r^2= 1.5D+00 + MO Center= -1.2D-18, -4.7D-19, 1.7D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.937097 2 O s 4 0.937097 1 O s - 2 -0.936174 1 O s 32 -0.936174 2 O s - 1 -0.339216 1 O s 31 -0.339216 2 O s - 3 -0.160356 1 O s 33 -0.160356 2 O s + 2 0.936174 1 O s 4 -0.937096 1 O s + 32 0.936174 2 O s 34 -0.937096 2 O s + 1 0.339216 1 O s 31 0.339216 2 O s + 3 0.160356 1 O s 33 0.160356 2 O s Vector 18 Occ=0.000000D+00 E= 1.448527D+00 Symmetry=b1u - MO Center= -2.3D-16, 1.2D-30, -1.6D-15, r^2= 2.2D+00 + MO Center= 5.3D-19, 1.2D-18, 4.4D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 5.515974 2 O s 4 -5.515974 1 O s - 13 -2.434621 1 O pz 43 -2.434621 2 O pz - 32 -1.129965 2 O s 2 1.129965 1 O s - 40 -0.539961 2 O pz 10 -0.539961 1 O pz - 31 -0.416639 2 O s 1 0.416639 1 O s + 4 5.515974 1 O s 34 -5.515974 2 O s + 13 2.434621 1 O pz 43 2.434621 2 O pz + 2 -1.129965 1 O s 32 1.129965 2 O s + 10 0.539961 1 O pz 40 0.539961 2 O pz + 1 -0.416639 1 O s 21 0.416193 1 O d 0 - Vector 19 Occ=0.000000D+00 E= 1.474118D+00 Symmetry=ag - MO Center= -1.5D-16, 2.6D-16, -5.1D-16, r^2= 1.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.474119D+00 Symmetry=ag + MO Center= 3.0D-33, -5.1D-33, -5.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.651266 1 O d 2 53 0.651266 2 O d 2 @@ -6900,8 +13060,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 41.522848847127 0.000000000000 0.000000000000 - 0.000000000000 41.522848847127 0.000000000000 + 41.522849771930 0.000000000000 0.000000000000 + 0.000000000000 41.522849771930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -6917,30 +13077,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 1.00 0.00 0.00 0.00 0.00 0.34 0.47 0.19 0.00 0.00 0.00 - 2 O 8 1.00 0.00 0.00 0.00 0.00 0.34 0.47 0.19 0.00 0.00 0.00 + 1 O 8 1.00 -0.00 0.00 -0.00 0.00 0.34 0.47 0.19 0.00 0.00 0.00 + 2 O 8 1.00 -0.00 0.00 0.00 -0.00 0.34 0.47 0.19 0.00 0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 -2.000000 16.000000 + 0 0 0 0 -0.000000 -2.000000 16.000000 - 1 1 0 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 -0.000000 0.000000 2 2 0 0 -7.370796 -1.368483 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 -0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -7.370796 -1.368483 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -7.691236 -4.002348 20.768031 + 2 0 1 1 -0.000000 -0.000000 0.000000 + 2 0 0 2 -7.691231 -4.002346 20.768032 - - Parallel integral file used 8 records with 0 large values - NWChem Extensible Many-Electron Theory Module --------------------------------------------- @@ -6959,7 +13116,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 General Information ------------------- - Number of processors : 4 + Number of processors : 30 Wavefunction type : Restricted open-shell Hartree-Fock No. of electrons : 16 Alpha electrons : 9 @@ -6976,7 +13133,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of AO shells : 20 Use of symmetry is : on Symmetry adaption is : on - Schwarz screening : 0.10D-07 + Schwarz screening : 0.10D-11 Correlation Information ----------------------- @@ -6992,11 +13149,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 T(I) DIIS level shift : 0.00D+00 CC-T/L Amplitude update : 5-th order DIIS I/O scheme : Global Array Library + L-threshold : 0.10D-05 + EOM-threshold : 0.10D-05 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F Memory Information ------------------ - Available GA space size is 2097144800 doubles - Available MA space size is 144176348 doubles + Available GA space size is ********** doubles + Available MA space size is 115435460 doubles Maximum block size supplied by input Maximum block size 5 doubles @@ -7049,74 +13220,54 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Global array virtual files algorithm will be used Parallel file system coherency ......... OK - - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 139163 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.216D+04 #integrals = 3.711D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - Fock matrix recomputed 1-e file size = 1004 - 1-e file name = ./o2_ccca.f1 - Cpu & wall time / sec 0.2 0.8 + 1-e file name = /scratch/o2_ccca.f1 + Cpu & wall time / sec 0.0 0.0 tce_ao2e: fast2e=1 half-transformed integrals in memory 2-e (intermediate) file size = 24926400 - 2-e (intermediate) file name = ./o2_ccca.v2i - Cpu & wall time / sec 1.5 1.5 + 2-e (intermediate) file name = /scratch/o2_ccca.v2i + Cpu & wall time / sec 0.2 0.2 tce_mo2e: fast2e=1 2-e integrals stored in memory 2-e file size = 2278830 - 2-e file name = ./o2_ccca.v2 - Cpu & wall time / sec 2.9 2.9 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F + 2-e file name = /scratch/o2_ccca.v2 + Cpu & wall time / sec 2.5 2.7 T1-number-of-tasks 22 t1 file size = 98 - t1 file name = ./o2_ccca.t1 + t1 file name = /scratch/o2_ccca.t1 t1 file handle = -998 T2-number-of-boxes 1207 t2 file size = 21841 - t2 file name = ./o2_ccca.t2 + t2 file name = /scratch/o2_ccca.t2 t2 file handle = -995 MBPT(2) iterations -------------------------------------------------------- Iter Residuum Correlation Cpu Wall -------------------------------------------------------- - 1 0.1365296977346 -0.4950731222842 0.0 0.1 - 2 0.0458858256820 -0.4520857548600 0.1 0.2 - 3 0.0192778628398 -0.4634880604254 0.1 0.2 - 4 0.0084605861580 -0.4594160094297 0.1 0.2 - 5 0.0037743249008 -0.4610691850261 0.1 0.2 + 1 0.1365297490002 -0.4950730870483 0.3 0.3 + 2 0.0458858695539 -0.4520857108561 0.3 0.3 + 3 0.0192778921974 -0.4634880250669 0.3 0.3 + 4 0.0084606039619 -0.4594159686805 0.3 0.3 + 5 0.0037743351161 -0.4610691473731 0.3 0.3 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000180545278 -0.4605762781177 0.1 0.2 - 7 0.0000034860464 -0.4605776127099 0.1 0.2 - 8 0.0000010761115 -0.4605776150267 0.1 0.2 - 9 0.0000003809796 -0.4605776206931 0.1 0.2 + 6 0.0000180545224 -0.4605762393522 0.3 0.3 + 7 0.0000034860425 -0.4605775739472 0.3 0.3 + 8 0.0000010761101 -0.4605775762635 0.3 0.3 + 9 0.0000003809791 -0.4605775819300 0.3 0.3 -------------------------------------------------------- Iterations converged - MBPT(2) correlation energy / hartree = -0.460577620693087 - MBPT(2) total energy / hartree = -150.113494136445979 - - Parallel integral file used 10 records with 0 large values - + MBPT(2) correlation energy / hartree = -0.460577581929982 + MBPT(2) total energy / hartree = -150.113494095000732 ccCA: Relativity through Douglas-Kroll MP2 calculation with cc-pVTZ-DK basis NWChem SCF Module @@ -7134,8 +13285,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 2 charge = 0.00 wavefunction = ROHF - input vectors = project - output vectors = ./o2_ccca.VTZdk.movecs + input vectors = /scratch/o2_ccca.movecs + output vectors = /scratch/o2_ccca.movecs use symmetry = T symmetry adapt = T @@ -7160,31 +13311,59 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 7 - Forming initial guess at 588.8s + Forming initial guess at 169.2s + + + !! nbf/nmo/basis-name mismatch + nbf= 60 nbf_file= 60 + nmo= 60 nmo_file= 60 + basis="cc-pvtz-dk" basis_file="cc-pvtz" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Loading old vectors from job with title : + +O2, ccCA test - Orbital projection guess - ------------------------ + Load of old vectors failed. Forcing atomic density guess + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -149.55205491 + + Non-variational initial energy + ------------------------------ - Filename = ./o2_ccca.aVDZ.movecs - Old title = "O2, ccCA test" - Old basis size = 46 - Old no. of sets = 1 - Old no. of MOs = 46 - Old basis name = aug-cc-pvdz - Basis name on file = aug-cc-pvdz + Total energy = -149.743792 + 1-e energy = -262.334604 + 2-e energy = 84.503362 + HOMO = -0.196675 + LUMO = -0.196675 + - - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + Warning - the HOMO and LUMO are degenerate and you are using symmetry. + This can lead to non-variational energies and poor convergence. + Modify the initial guess, or use an open-shell wavefunction, or turn + off symmetry. + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Symmetry analysis of molecular orbitals - initial ------------------------------------------------- + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + Numbering of irreducible representations: 1 ag 2 au 3 b1g 4 b1u 5 b2g @@ -7192,54 +13371,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Orbital symmetries: - 1 ag 2 b1u 3 ag 4 b1u 5 ag - 6 b3u 7 b2u 8 b2g 9 b3g 10 b1u - 11 ag 12 b3u 13 b2u 14 b3g 15 b2g - 16 ag 17 b1u 18 b1u 19 ag + 1 ag 2 b1u 3 ag 4 b1u 5 b2u + 6 b3u 7 ag 8 b2g 9 b3g 10 b1u + 11 b1u 12 b2u 13 b3u 14 ag 15 b3g + 16 b2g 17 ag 18 b1u 19 b1g - Starting SCF solution at 589.0s + Starting SCF solution at 169.4s ---------------------------------------------- Quadratically convergent ROHF - Convergence threshold : 1.000E-04 + Convergence threshold : 1.000E-06 Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 + Final Fock-matrix accuracy: 1.000E-12 ---------------------------------------------- - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 139163 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.512D+04 #integrals = 2.576D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -149.7486774692 6.00D-01 2.42D-01 558.2 - 2 -149.7567492637 4.77D-02 1.65D-02 558.4 - 3 -149.7568254417 1.35D-03 4.84D-04 558.5 - 4 -149.7568255405 7.67D-06 3.49D-06 558.6 + 1 -149.7267203187 7.69D-01 2.35D-01 160.7 + 2 -149.7557750558 1.37D-01 5.33D-02 161.1 + 3 -149.7568244084 4.33D-03 1.72D-03 161.3 + 4 -149.7568255376 4.03D-06 1.56D-06 161.7 + 5 -149.7568255376 1.61D-08 5.53D-09 161.9 Final ROHF results ------------------ - Total SCF energy = -149.756825540501 - One-electron energy = -261.878502584822 - Two-electron energy = 84.034227497737 - Nuclear repulsion energy = 28.087449546584 + Total SCF energy = -149.756825537571 + One-electron energy = -261.878502626438 + Two-electron energy = 84.034227855067 + Nuclear repulsion energy = 28.087449233800 - Time for solution = 0.6s + Time for solution = 1.4s @@ -7254,9 +13422,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Orbital symmetries: 1 ag 2 b1u 3 ag 4 b1u 5 ag - 6 b2u 7 b3u 8 b2g 9 b3g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 b3g - 16 b2g 17 ag 18 b1u 19 ag + 6 b2u 7 b3u 8 b3g 9 b2g 10 b1u + 11 b2u 12 b3u 13 ag 14 b1u 15 b2g + 16 b3g 17 ag 18 b1u 19 b1g Final eigenvalues ----------------- @@ -7286,150 +13454,150 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-2.074260D+01 Symmetry=b1u - MO Center= 8.6D-32, -2.9D-31, 3.8D-15, r^2= 3.8D-01 + MO Center= -2.7D-21, -7.9D-21, -1.8D-16, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.689699 2 O s 1 -0.689699 1 O s + 1 0.689699 1 O s 31 -0.689699 2 O s Vector 3 Occ=2.000000D+00 E=-1.651053D+00 Symmetry=ag - MO Center= 8.7D-32, 5.3D-32, -1.0D-16, r^2= 4.9D-01 + MO Center= 1.0D-18, 8.5D-19, 1.5D-16, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.372880 1 O s 32 0.372880 2 O s - 34 0.154447 2 O s 4 0.154447 1 O s + 4 0.154447 1 O s 34 0.154447 2 O s Vector 4 Occ=2.000000D+00 E=-1.098852D+00 Symmetry=b1u - MO Center= -1.1D-18, 7.8D-19, 1.5D-16, r^2= 1.1D+00 + MO Center= 1.6D-20, 4.8D-20, 1.1D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.414133 2 O s 2 0.414133 1 O s + 2 0.414133 1 O s 32 -0.414133 2 O s 4 0.318743 1 O s 34 -0.318743 2 O s - Vector 5 Occ=2.000000D+00 E=-7.332868D-01 Symmetry=ag - MO Center= -1.3D-32, -6.5D-33, -3.2D-17, r^2= 1.1D+00 + Vector 5 Occ=2.000000D+00 E=-7.332870D-01 Symmetry=ag + MO Center= -1.8D-34, -2.2D-34, -1.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.323419 2 O pz 10 -0.323419 1 O pz - 37 0.255132 2 O pz 7 -0.255132 1 O pz - 4 0.215647 1 O s 34 0.215647 2 O s - 13 -0.163378 1 O pz 43 0.163378 2 O pz + 10 0.323419 1 O pz 40 -0.323419 2 O pz + 7 0.255132 1 O pz 37 -0.255132 2 O pz + 4 -0.215648 1 O s 34 -0.215648 2 O s + 13 0.163378 1 O pz 43 -0.163378 2 O pz - Vector 6 Occ=2.000000D+00 E=-7.035562D-01 Symmetry=b2u - MO Center= 2.2D-17, 4.5D-17, -1.4D-15, r^2= 8.5D-01 + Vector 6 Occ=2.000000D+00 E=-7.035561D-01 Symmetry=b2u + MO Center= 1.5D-33, 4.3D-18, -8.3D-17, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.321473 1 O py 39 0.321473 2 O py - 36 0.248297 2 O py 6 0.248297 1 O py + 6 0.248297 1 O py 36 0.248297 2 O py 12 0.194719 1 O py 42 0.194719 2 O py - Vector 7 Occ=2.000000D+00 E=-7.035562D-01 Symmetry=b3u - MO Center= -1.8D-17, 7.4D-18, 1.3D-15, r^2= 8.5D-01 + Vector 7 Occ=2.000000D+00 E=-7.035561D-01 Symmetry=b3u + MO Center= 3.4D-18, 3.6D-34, -8.3D-17, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.321473 1 O px 38 0.321473 2 O px - 35 0.248297 2 O px 5 0.248297 1 O px - 41 0.194719 2 O px 11 0.194719 1 O px + 5 0.248297 1 O px 35 0.248297 2 O px + 11 0.194719 1 O px 41 0.194719 2 O px - Vector 8 Occ=1.000000D+00 E=-2.074179D-01 Symmetry=b2g - MO Center= 1.9D-20, 3.2D-20, -6.5D-16, r^2= 9.4D-01 + Vector 8 Occ=1.000000D+00 E=-2.074178D-01 Symmetry=b3g + MO Center= 3.2D-36, 4.7D-22, 1.1D-16, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.384155 1 O py 39 -0.384155 2 O py + 12 0.304801 1 O py 42 -0.304801 2 O py + 6 0.300430 1 O py 36 -0.300430 2 O py + + Vector 9 Occ=1.000000D+00 E=-2.074178D-01 Symmetry=b2g + MO Center= 1.6D-22, 7.5D-37, 1.1D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.384155 1 O px 38 -0.384155 2 O px 11 0.304801 1 O px 41 -0.304801 2 O px 5 0.300430 1 O px 35 -0.300430 2 O px - Vector 9 Occ=1.000000D+00 E=-2.074179D-01 Symmetry=b3g - MO Center= -2.4D-33, -1.1D-19, 1.2D-15, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.384155 2 O py 9 -0.384155 1 O py - 42 0.304801 2 O py 12 -0.304801 1 O py - 36 0.300430 2 O py 6 -0.300430 1 O py - Vector 10 Occ=0.000000D+00 E= 4.041583D-01 Symmetry=b1u - MO Center= 3.1D-23, 3.6D-30, 4.9D-16, r^2= 2.7D+00 + MO Center= -5.0D-22, -1.4D-21, -1.1D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.211699 1 O s 34 -2.211699 2 O s 13 1.776953 1 O pz 43 1.776953 2 O pz - 40 0.293479 2 O pz 10 0.293479 1 O pz + 10 0.293479 1 O pz 40 0.293479 2 O pz 2 0.211179 1 O s 32 -0.211179 2 O s 7 0.152276 1 O pz 37 0.152276 2 O pz - Vector 11 Occ=0.000000D+00 E= 7.123312D-01 Symmetry=b3u - MO Center= -2.8D-18, -3.0D-33, -3.2D-18, r^2= 2.1D+00 + Vector 11 Occ=0.000000D+00 E= 7.123313D-01 Symmetry=b2u + MO Center= 4.4D-33, -7.2D-18, 8.3D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.710174 1 O py 42 0.710174 2 O py + 9 -0.534433 1 O py 39 -0.534433 2 O py + 6 -0.163754 1 O py 36 -0.163754 2 O py + + Vector 12 Occ=0.000000D+00 E= 7.123313D-01 Symmetry=b3u + MO Center= 1.1D-21, 1.7D-38, 2.8D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.710174 1 O px 41 0.710174 2 O px - 38 -0.534433 2 O px 8 -0.534433 1 O px + 8 -0.534433 1 O px 38 -0.534433 2 O px 5 -0.163754 1 O px 35 -0.163754 2 O px - Vector 12 Occ=0.000000D+00 E= 7.123312D-01 Symmetry=b2u - MO Center= -1.6D-17, 1.2D-16, 5.3D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.710174 2 O py 12 0.710174 1 O py - 39 -0.534433 2 O py 9 -0.534433 1 O py - 6 -0.163754 1 O py 36 -0.163754 2 O py - Vector 13 Occ=0.000000D+00 E= 7.354859D-01 Symmetry=ag - MO Center= -2.9D-16, -4.9D-16, 8.6D-15, r^2= 3.0D+00 + MO Center= -4.3D-20, -9.6D-20, -1.4D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.019658 1 O pz 43 -1.019658 2 O pz - 40 0.489572 2 O pz 10 -0.489572 1 O pz - 34 -0.388299 2 O s 4 -0.388299 1 O s + 10 -0.489572 1 O pz 40 0.489572 2 O pz + 4 -0.388299 1 O s 34 -0.388299 2 O s Vector 14 Occ=0.000000D+00 E= 7.556035D-01 Symmetry=b1u - MO Center= 2.2D-22, 4.6D-31, -4.1D-15, r^2= 2.0D+00 + MO Center= 3.2D-22, 7.5D-22, 1.7D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.735918 2 O s 4 -1.735918 1 O s - 13 -1.521363 1 O pz 43 -1.521363 2 O pz - 10 0.387872 1 O pz 40 0.387872 2 O pz - 7 0.326244 1 O pz 37 0.326244 2 O pz - 51 0.319746 2 O d 0 21 -0.319746 1 O d 0 + 4 1.735917 1 O s 34 -1.735917 2 O s + 13 1.521362 1 O pz 43 1.521362 2 O pz + 10 -0.387872 1 O pz 40 -0.387872 2 O pz + 7 -0.326244 1 O pz 37 -0.326244 2 O pz + 21 0.319746 1 O d 0 51 -0.319746 2 O d 0 - Vector 15 Occ=0.000000D+00 E= 8.257145D-01 Symmetry=b3g - MO Center= 8.7D-20, 3.6D-18, -7.7D-18, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.319500 1 O py 42 -1.319500 2 O py - 39 0.509670 2 O py 9 -0.509670 1 O py - 6 -0.156979 1 O py 36 0.156979 2 O py - - Vector 16 Occ=0.000000D+00 E= 8.257145D-01 Symmetry=b2g - MO Center= 4.8D-19, 1.6D-21, -3.9D-16, r^2= 2.7D+00 + Vector 15 Occ=0.000000D+00 E= 8.257145D-01 Symmetry=b2g + MO Center= -2.9D-23, -4.4D-38, 0.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.319500 1 O px 41 -1.319500 2 O px - 38 0.509670 2 O px 8 -0.509670 1 O px - 35 0.156979 2 O px 5 -0.156979 1 O px + 8 -0.509670 1 O px 38 0.509670 2 O px + 5 -0.156979 1 O px 35 0.156979 2 O px + + Vector 16 Occ=0.000000D+00 E= 8.257145D-01 Symmetry=b3g + MO Center= 1.7D-36, 1.1D-22, -1.1D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.319500 1 O py 42 -1.319500 2 O py + 9 -0.509670 1 O py 39 0.509670 2 O py + 6 -0.156979 1 O py 36 0.156979 2 O py Vector 17 Occ=0.000000D+00 E= 8.857514D-01 Symmetry=ag - MO Center= 4.4D-17, 2.3D-16, -2.1D-16, r^2= 1.5D+00 + MO Center= -1.1D-16, -1.2D-16, -4.9D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.936395 2 O s 4 0.936395 1 O s - 32 -0.936121 2 O s 2 -0.936121 1 O s - 1 -0.339681 1 O s 31 -0.339681 2 O s - 33 -0.160228 2 O s 3 -0.160228 1 O s + 2 0.936120 1 O s 4 -0.936395 1 O s + 32 0.936120 2 O s 34 -0.936395 2 O s + 1 0.339681 1 O s 31 0.339681 2 O s + 3 0.160228 1 O s 33 0.160228 2 O s Vector 18 Occ=0.000000D+00 E= 1.446941D+00 Symmetry=b1u - MO Center= -1.3D-19, -7.9D-19, 9.1D-16, r^2= 2.2D+00 + MO Center= 1.6D-31, 5.8D-31, 2.0D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -5.515255 2 O s 4 5.515255 1 O s + 4 5.515255 1 O s 34 -5.515255 2 O s 13 2.434652 1 O pz 43 2.434652 2 O pz - 2 -1.129801 1 O s 32 1.129801 2 O s - 40 0.539263 2 O pz 10 0.539263 1 O pz - 1 -0.417192 1 O s 31 0.417192 2 O s + 2 -1.129802 1 O s 32 1.129802 2 O s + 10 0.539263 1 O pz 40 0.539263 2 O pz + 1 -0.417192 1 O s 21 0.415382 1 O d 0 - Vector 19 Occ=0.000000D+00 E= 1.474415D+00 Symmetry=ag - MO Center= 7.5D-18, -1.7D-16, 8.4D-16, r^2= 1.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.474415D+00 Symmetry=b1g + MO Center= -2.1D-32, -8.5D-33, 0.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.651279 2 O d 2 23 0.651279 1 O d 2 + 19 0.651279 1 O d -2 49 0.651279 2 O d -2 center of mass @@ -7438,8 +13606,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 41.522848847127 0.000000000000 0.000000000000 - 0.000000000000 41.522848847127 0.000000000000 + 41.522849771930 0.000000000000 0.000000000000 + 0.000000000000 41.522849771930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -7463,22 +13631,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 -2.000000 16.000000 + 0 0 0 0 -0.000000 -2.000000 16.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 -0.000000 0.000000 - 2 2 0 0 -7.367478 -1.368430 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 + 2 2 0 0 -7.367479 -1.368430 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.367478 -1.368430 0.000000 + 2 0 2 0 -7.367479 -1.368430 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -7.682422 -4.002433 20.768031 + 2 0 0 2 -7.682418 -4.002432 20.768032 - - Parallel integral file used 8 records with 0 large values - NWChem Extensible Many-Electron Theory Module --------------------------------------------- @@ -7497,7 +13662,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 General Information ------------------- - Number of processors : 4 + Number of processors : 30 Wavefunction type : Restricted open-shell Hartree-Fock No. of electrons : 16 Alpha electrons : 9 @@ -7514,7 +13679,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of AO shells : 20 Use of symmetry is : on Symmetry adaption is : on - Schwarz screening : 0.10D-07 + Schwarz screening : 0.10D-11 Correlation Information ----------------------- @@ -7530,11 +13695,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 T(I) DIIS level shift : 0.00D+00 CC-T/L Amplitude update : 5-th order DIIS I/O scheme : Global Array Library + L-threshold : 0.10D-05 + EOM-threshold : 0.10D-05 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F Memory Information ------------------ - Available GA space size is 2097144800 doubles - Available MA space size is 144121626 doubles + Available GA space size is ********** doubles + Available MA space size is 115380724 doubles Maximum block size supplied by input Maximum block size 5 doubles @@ -7587,74 +13766,54 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Global array virtual files algorithm will be used Parallel file system coherency ......... OK - - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 139163 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.216D+04 #integrals = 3.711D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - Fock matrix recomputed 1-e file size = 1004 - 1-e file name = ./o2_ccca.f1 - Cpu & wall time / sec 0.3 0.9 + 1-e file name = /scratch/o2_ccca.f1 + Cpu & wall time / sec 0.2 0.2 tce_ao2e: fast2e=1 half-transformed integrals in memory 2-e (intermediate) file size = 24926400 - 2-e (intermediate) file name = ./o2_ccca.v2i - Cpu & wall time / sec 1.6 1.6 + 2-e (intermediate) file name = /scratch/o2_ccca.v2i + Cpu & wall time / sec 0.2 0.2 tce_mo2e: fast2e=1 2-e integrals stored in memory 2-e file size = 2278830 - 2-e file name = ./o2_ccca.v2 - Cpu & wall time / sec 2.9 2.9 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F + 2-e file name = /scratch/o2_ccca.v2 + Cpu & wall time / sec 2.5 2.7 T1-number-of-tasks 22 t1 file size = 98 - t1 file name = ./o2_ccca.t1 + t1 file name = /scratch/o2_ccca.t1 t1 file handle = -998 T2-number-of-boxes 1207 t2 file size = 21841 - t2 file name = ./o2_ccca.t2 + t2 file name = /scratch/o2_ccca.t2 t2 file handle = -995 MBPT(2) iterations -------------------------------------------------------- Iter Residuum Correlation Cpu Wall -------------------------------------------------------- - 1 0.1366105517731 -0.4955007241479 0.1 0.2 - 2 0.0459272885362 -0.4524615675493 0.1 0.2 - 3 0.0193021126587 -0.4638805228441 0.1 0.2 - 4 0.0084742297017 -0.4598013413576 0.1 0.2 - 5 0.0037817506181 -0.4614579521965 0.1 0.2 + 1 0.1366105927157 -0.4955006847959 0.3 0.3 + 2 0.0459273242407 -0.4524615244996 0.3 0.3 + 3 0.0193021366053 -0.4638804859156 0.3 0.3 + 4 0.0084742442236 -0.4598013003396 0.3 0.3 + 5 0.0037817589487 -0.4614579135794 0.3 0.3 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000180765593 -0.4609639042972 0.1 0.2 - 7 0.0000034895279 -0.4609652411596 0.1 0.2 - 8 0.0000010771812 -0.4609652434833 0.1 0.2 - 9 0.0000003814024 -0.4609652491760 0.1 0.2 + 6 0.0000180765363 -0.4609638648104 0.3 0.3 + 7 0.0000034895204 -0.4609652016746 0.3 0.3 + 8 0.0000010771788 -0.4609652039978 0.3 0.3 + 9 0.0000003814014 -0.4609652096906 0.3 0.3 -------------------------------------------------------- Iterations converged - MBPT(2) correlation energy / hartree = -0.460965249175987 - MBPT(2) total energy / hartree = -150.217790789677053 - - Parallel integral file used 11 records with 0 large values - + MBPT(2) correlation energy / hartree = -0.460965209690587 + MBPT(2) total energy / hartree = -150.217790747261603 ccCA: Calculation of core-valence correction at MP2 level with aug-cc-pcvtz basis NWChem SCF Module @@ -7672,8 +13831,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 open shells = 2 charge = 0.00 wavefunction = ROHF - input vectors = project - output vectors = ./o2_ccca.aCVTZ.movecs + input vectors = /scratch/o2_ccca.movecs + output vectors = /scratch/o2_ccca.movecs use symmetry = T symmetry adapt = T @@ -7698,31 +13857,59 @@ File balance: exchanges= 0 moved= 0 time= 0.0 b3u 14 - Forming initial guess at 597.4s + Forming initial guess at 177.5s + + + !! nbf/nmo/basis-name mismatch + nbf= 118 nbf_file= 60 + nmo= 118 nmo_file= 60 + basis="aug-cc-pcvtz" basis_file="cc-pvtz-dk" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Loading old vectors from job with title : + +O2, ccCA test - Orbital projection guess - ------------------------ + Load of old vectors failed. Forcing atomic density guess + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -149.56265188 + + Non-variational initial energy + ------------------------------ - Filename = ./o2_ccca.aVTZ.movecs - Old title = "O2, ccCA test" - Old basis size = 92 - Old no. of sets = 1 - Old no. of MOs = 92 - Old basis name = aug-cc-pvtz - Basis name on file = aug-cc-pvtz + Total energy = -149.640222 + 1-e energy = -262.143874 + 2-e energy = 84.416203 + HOMO = -0.201205 + LUMO = -0.201205 + - - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + Warning - the HOMO and LUMO are degenerate and you are using symmetry. + This can lead to non-variational energies and poor convergence. + Modify the initial guess, or use an open-shell wavefunction, or turn + off symmetry. + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Symmetry analysis of molecular orbitals - initial ------------------------------------------------- + + !! scf_movecs_sym_adapt: 80 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 78 vectors were symmetry contaminated + Numbering of irreducible representations: 1 ag 2 au 3 b1g 4 b1u 5 b2g @@ -7730,53 +13917,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Orbital symmetries: - 1 ag 2 b1u 3 ag 4 b1u 5 ag - 6 b2u 7 b3u 8 b2g 9 b3g 10 b1u + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u 11 ag 12 b2u 13 b3u 14 b2g 15 b3g 16 ag 17 b1u 18 b1u 19 ag - Starting SCF solution at 597.6s + Starting SCF solution at 177.6s ---------------------------------------------- Quadratically convergent ROHF - Convergence threshold : 1.000E-04 + Convergence threshold : 1.000E-06 Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 + Final Fock-matrix accuracy: 1.000E-12 ---------------------------------------------- - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 33 Max. records in file = 139163 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.749D+05 #integrals = 3.279D+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 2 moved= 3 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -149.6550505900 4.51D-01 1.96D-01 565.4 - 2 -149.6554832389 6.89D-03 2.16D-03 565.5 - 3 -149.6554836051 2.02D-05 8.40D-06 565.6 + 1 -149.6218871562 8.04D-01 2.16D-01 168.0 + 2 -149.6539194831 1.55D-01 5.54D-02 168.3 + 3 -149.6554817283 5.31D-03 1.75D-03 168.6 + 4 -149.6554836024 7.28D-06 2.13D-06 169.0 + 5 -149.6554836024 4.47D-08 1.05D-08 169.3 Final ROHF results ------------------ - Total SCF energy = -149.655483605076 - One-electron energy = -261.686555815113 - Two-electron energy = 83.943622663453 - Nuclear repulsion energy = 28.087449546584 + Total SCF energy = -149.655483602408 + One-electron energy = -261.686570000218 + Two-electron energy = 83.943637164010 + Nuclear repulsion energy = 28.087449233800 - Time for solution = 0.9s + Time for solution = 1.4s @@ -7791,8 +13968,8 @@ File balance: exchanges= 2 moved= 3 time= 0.0 Orbital symmetries: 1 ag 2 b1u 3 ag 4 b1u 5 ag - 6 b2u 7 b3u 8 b2g 9 b3g 10 b1u - 11 ag 12 b3u 13 b2u 14 b2g 15 b3g + 6 b3u 7 b2u 8 b2g 9 b3g 10 b1u + 11 ag 12 b2u 13 b3u 14 b3g 15 b2g 16 ag 17 b1u 18 b1u 19 ag Final eigenvalues @@ -7823,148 +14000,148 @@ File balance: exchanges= 2 moved= 3 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-2.073160D+01 Symmetry=b1u - MO Center= 9.7D-35, -9.5D-35, 1.3D-16, r^2= 3.8D-01 + MO Center= 1.6D-18, -2.1D-18, 8.0D-17, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.688665 2 O s 1 -0.688665 1 O s + 1 0.688665 1 O s 60 -0.688665 2 O s - Vector 3 Occ=2.000000D+00 E=-1.652746D+00 Symmetry=ag - MO Center= 1.2D-32, 6.1D-34, 8.0D-17, r^2= 4.9D-01 + Vector 3 Occ=2.000000D+00 E=-1.652745D+00 Symmetry=ag + MO Center= 1.8D-33, 6.1D-35, -7.6D-17, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.362389 1 O s 61 0.362389 2 O s + 2 0.362390 1 O s 61 0.362390 2 O s 4 0.158017 1 O s 63 0.158017 2 O s - Vector 4 Occ=2.000000D+00 E=-1.099916D+00 Symmetry=b1u - MO Center= -1.7D-31, 1.8D-29, 1.4D-16, r^2= 1.1D+00 + Vector 4 Occ=2.000000D+00 E=-1.099915D+00 Symmetry=b1u + MO Center= 1.3D-33, 3.8D-33, -3.2D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.411090 1 O s 61 0.411090 2 O s - 4 -0.371792 1 O s 63 0.371792 2 O s + 2 0.411089 1 O s 61 -0.411089 2 O s + 4 0.371790 1 O s 63 -0.371790 2 O s - Vector 5 Occ=2.000000D+00 E=-7.370412D-01 Symmetry=ag - MO Center= 2.7D-19, -1.3D-19, -2.5D-17, r^2= 1.1D+00 + Vector 5 Occ=2.000000D+00 E=-7.370411D-01 Symmetry=ag + MO Center= 1.6D-31, -2.9D-33, 7.4D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.321086 1 O pz 72 -0.321086 2 O pz - 69 -0.253781 2 O pz 10 0.253781 1 O pz + 10 0.253782 1 O pz 69 -0.253782 2 O pz 4 -0.193043 1 O s 63 -0.193043 2 O s - 75 -0.167899 2 O pz 16 0.167899 1 O pz + 16 0.167899 1 O pz 75 -0.167899 2 O pz - Vector 6 Occ=2.000000D+00 E=-7.069355D-01 Symmetry=b2u - MO Center= -2.3D-32, 7.0D-20, 5.4D-18, r^2= 8.5D-01 + Vector 6 Occ=2.000000D+00 E=-7.069349D-01 Symmetry=b3u + MO Center= 2.8D-17, 1.8D-32, 3.6D-17, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.322056 1 O py 71 0.322056 2 O py - 68 0.247341 2 O py 9 0.247341 1 O py - 15 0.188303 1 O py 74 0.188303 2 O py - - Vector 7 Occ=2.000000D+00 E=-7.069355D-01 Symmetry=b3u - MO Center= -1.2D-16, 3.0D-18, -1.4D-14, r^2= 8.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 70 0.322056 2 O px 11 0.322056 1 O px + 11 0.322056 1 O px 70 0.322056 2 O px 8 0.247341 1 O px 67 0.247341 2 O px 14 0.188303 1 O px 73 0.188303 2 O px - Vector 8 Occ=1.000000D+00 E=-2.111623D-01 Symmetry=b2g - MO Center= -4.2D-31, -1.9D-31, 1.5D-14, r^2= 9.5D-01 + Vector 7 Occ=2.000000D+00 E=-7.069349D-01 Symmetry=b2u + MO Center= 2.7D-40, -8.9D-32, -4.6D-17, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.383043 2 O px 11 -0.383043 1 O px - 73 0.303167 2 O px 14 -0.303167 1 O px - 67 0.300357 2 O px 8 -0.300357 1 O px + 12 0.322056 1 O py 71 0.322056 2 O py + 9 0.247341 1 O py 68 0.247341 2 O py + 15 0.188303 1 O py 74 0.188303 2 O py - Vector 9 Occ=1.000000D+00 E=-2.111623D-01 Symmetry=b3g - MO Center= -7.5D-33, -1.1D-29, -1.5D-16, r^2= 9.5D-01 + Vector 8 Occ=1.000000D+00 E=-2.111615D-01 Symmetry=b2g + MO Center= -1.1D-19, -3.4D-36, -1.2D-16, r^2= 9.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.383043 1 O px 70 -0.383043 2 O px + 14 0.303168 1 O px 73 -0.303168 2 O px + 8 0.300357 1 O px 67 -0.300357 2 O px + + Vector 9 Occ=1.000000D+00 E=-2.111615D-01 Symmetry=b3g + MO Center= 1.1D-35, 3.7D-19, -1.2D-16, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.383043 1 O py 71 -0.383043 2 O py - 15 0.303167 1 O py 74 -0.303167 2 O py + 15 0.303168 1 O py 74 -0.303168 2 O py 9 0.300357 1 O py 68 -0.300357 2 O py - Vector 10 Occ=0.000000D+00 E= 9.950952D-02 Symmetry=b1u - MO Center= -4.2D-30, -9.9D-31, 1.3D-14, r^2= 1.2D+01 + Vector 10 Occ=0.000000D+00 E= 9.950956D-02 Symmetry=b1u + MO Center= 1.4D-33, -4.0D-34, 1.4D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 7.777318 1 O s 66 -7.777318 2 O s - 25 2.650241 1 O pz 84 2.650241 2 O pz - 4 1.742944 1 O s 63 -1.742944 2 O s - 75 1.432692 2 O pz 16 1.432692 1 O pz + 7 7.777321 1 O s 66 -7.777321 2 O s + 25 2.650242 1 O pz 84 2.650242 2 O pz + 4 1.742945 1 O s 63 -1.742945 2 O s + 16 1.432693 1 O pz 75 1.432693 2 O pz 43 0.381648 1 O d 0 102 -0.381648 2 O d 0 Vector 11 Occ=0.000000D+00 E= 1.436185D-01 Symmetry=ag - MO Center= 1.0D-16, 2.7D-30, 1.7D-15, r^2= 7.6D+00 + MO Center= 5.6D-18, -2.8D-19, 7.4D-15, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.961190 1 O s 66 0.961190 2 O s - 84 0.797215 2 O pz 25 -0.797215 1 O pz - 63 -0.602899 2 O s 4 -0.602899 1 O s + 25 -0.797215 1 O pz 84 0.797215 2 O pz + 4 -0.602899 1 O s 63 -0.602899 2 O s 16 0.293055 1 O pz 75 -0.293055 2 O pz - Vector 12 Occ=0.000000D+00 E= 1.545206D-01 Symmetry=b3u - MO Center= 3.1D-20, 1.0D-20, -6.2D-17, r^2= 7.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.632005 1 O px 82 0.632005 2 O px - 73 -0.251433 2 O px 14 -0.251433 1 O px - - Vector 13 Occ=0.000000D+00 E= 1.545206D-01 Symmetry=b2u - MO Center= -1.7D-20, -3.6D-20, -3.3D-17, r^2= 7.4D+00 + Vector 12 Occ=0.000000D+00 E= 1.545207D-01 Symmetry=b2u + MO Center= -5.0D-38, 3.2D-19, -1.3D-17, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.632005 1 O py 83 0.632005 2 O py - 74 -0.251433 2 O py 15 -0.251433 1 O py + 15 -0.251433 1 O py 74 -0.251433 2 O py - Vector 14 Occ=0.000000D+00 E= 2.026777D-01 Symmetry=b2g - MO Center= 1.1D-29, -1.8D-31, 2.2D-16, r^2= 9.6D+00 + Vector 13 Occ=0.000000D+00 E= 1.545207D-01 Symmetry=b3u + MO Center= -6.3D-19, 1.1D-37, 2.5D-17, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 2.150000 1 O px 82 -2.150000 2 O px - 103 -0.206188 2 O d 1 44 -0.206188 1 O d 1 + 23 0.632005 1 O px 82 0.632005 2 O px + 14 -0.251433 1 O px 73 -0.251433 2 O px - Vector 15 Occ=0.000000D+00 E= 2.026777D-01 Symmetry=b3g - MO Center= 4.9D-18, 3.8D-17, -6.3D-16, r^2= 9.6D+00 + Vector 14 Occ=0.000000D+00 E= 2.026778D-01 Symmetry=b3g + MO Center= -4.6D-31, -1.9D-19, 3.3D-16, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.150000 1 O py 83 -2.150000 2 O py - 101 0.206188 2 O d -1 42 0.206188 1 O d -1 + 42 0.206188 1 O d -1 101 0.206188 2 O d -1 - Vector 16 Occ=0.000000D+00 E= 2.038034D-01 Symmetry=ag - MO Center= -6.0D-17, 2.0D-20, -1.2D-15, r^2= 7.5D+00 + Vector 15 Occ=0.000000D+00 E= 2.026778D-01 Symmetry=b2g + MO Center= 1.2D-20, 4.7D-36, -1.9D-16, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 2.150000 1 O px 82 -2.150000 2 O px + 44 -0.206188 1 O d 1 103 -0.206188 2 O d 1 + + Vector 16 Occ=0.000000D+00 E= 2.038035D-01 Symmetry=ag + MO Center= -2.1D-19, -3.0D-32, -1.9D-15, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.508589 1 O pz 84 -1.508589 2 O pz - 63 -0.841515 2 O s 4 -0.841515 1 O s + 4 -0.841515 1 O s 63 -0.841515 2 O s 7 0.400890 1 O s 66 0.400890 2 O s 43 0.367364 1 O d 0 102 0.367364 2 O d 0 16 0.235841 1 O pz 75 -0.235841 2 O pz - Vector 17 Occ=0.000000D+00 E= 3.252759D-01 Symmetry=b1u - MO Center= 1.2D-29, -2.0D-17, 2.7D-14, r^2= 9.2D+00 + Vector 17 Occ=0.000000D+00 E= 3.252761D-01 Symmetry=b1u + MO Center= -4.7D-32, 1.5D-20, 8.0D-15, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 15.778142 1 O s 66 -15.778142 2 O s - 63 -4.009632 2 O s 4 4.009632 1 O s - 25 3.826370 1 O pz 84 3.826370 2 O pz - 16 3.767541 1 O pz 75 3.767541 2 O pz + 7 15.778150 1 O s 66 -15.778150 2 O s + 4 4.009635 1 O s 63 -4.009635 2 O s + 25 3.826371 1 O pz 84 3.826371 2 O pz + 16 3.767545 1 O pz 75 3.767545 2 O pz 43 0.980567 1 O d 0 102 -0.980567 2 O d 0 - Vector 18 Occ=0.000000D+00 E= 5.100444D-01 Symmetry=b1u - MO Center= 1.1D-29, -1.1D-17, -9.4D-15, r^2= 2.2D+00 + Vector 18 Occ=0.000000D+00 E= 5.100449D-01 Symmetry=b1u + MO Center= 2.3D-32, 6.4D-20, 7.7D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 -5.604893 2 O s 7 5.604893 1 O s - 16 2.180063 1 O pz 75 2.180063 2 O pz - 4 1.991131 1 O s 63 -1.991131 2 O s - 84 1.128616 2 O pz 25 1.128616 1 O pz - 72 0.418134 2 O pz 13 0.418134 1 O pz + 7 5.604866 1 O s 66 -5.604866 2 O s + 16 2.180055 1 O pz 75 2.180055 2 O pz + 4 1.991123 1 O s 63 -1.991123 2 O s + 25 1.128610 1 O pz 84 1.128610 2 O pz + 13 0.418134 1 O pz 72 0.418134 2 O pz - Vector 19 Occ=0.000000D+00 E= 5.722149D-01 Symmetry=ag - MO Center= 3.0D-16, 5.4D-16, 1.9D-15, r^2= 2.6D+00 + Vector 19 Occ=0.000000D+00 E= 5.722150D-01 Symmetry=ag + MO Center= 1.9D-27, 3.0D-27, -1.1D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.594020 2 O d 2 45 0.594020 1 O d 2 + 45 0.594020 1 O d 2 104 0.594020 2 O d 2 center of mass @@ -7973,8 +14150,8 @@ File balance: exchanges= 2 moved= 3 time= 0.0 moments of inertia (a.u.) ------------------ - 41.522848847127 0.000000000000 0.000000000000 - 0.000000000000 41.522848847127 0.000000000000 + 41.522849771930 0.000000000000 0.000000000000 + 0.000000000000 41.522849771930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -7982,38 +14159,35 @@ File balance: exchanges= 2 moved= 3 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 8.00 1.95 1.05 0.25 0.66 0.00 0.00 0.03 1.18 1.99 0.83 0.00 0.00 0.01 0.01 0.05 0.00 -0.01 0.00 0.01 - 2 O 8 8.00 1.95 1.05 0.25 0.66 0.00 0.00 0.03 1.18 1.99 0.83 0.00 0.00 0.01 0.01 0.05 0.00 -0.01 0.00 0.01 + 1 O 8 8.00 1.95 1.05 0.25 0.66 -0.00 0.00 0.03 1.18 1.99 0.83 0.00 0.00 0.01 0.01 0.05 0.00 -0.01 0.00 0.01 + 2 O 8 8.00 1.95 1.05 0.25 0.66 -0.00 0.00 0.03 1.18 1.99 0.83 0.00 0.00 0.01 0.01 0.05 0.00 -0.01 0.00 0.01 Mulliken analysis of the open-shell density ------------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.47 0.19 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 - 2 O 8 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.34 0.47 0.19 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 + 1 O 8 1.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.34 0.47 0.19 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 + 2 O 8 1.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.34 0.47 0.19 -0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 -2.000000 16.000000 + 0 0 0 0 -0.000000 -2.000000 16.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 -0.000000 0.000000 + 1 0 0 1 -0.000000 0.000000 0.000000 - 2 2 0 0 -7.452210 -1.386764 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -7.452210 -1.386764 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -7.694323 -4.010645 20.768031 + 2 2 0 0 -7.452205 -1.386765 0.000000 + 2 1 1 0 -0.000000 -0.000000 0.000000 + 2 1 0 1 0.000000 -0.000000 0.000000 + 2 0 2 0 -7.452205 -1.386765 0.000000 + 2 0 1 1 -0.000000 -0.000000 0.000000 + 2 0 0 2 -7.694316 -4.010646 20.768032 - - Parallel integral file used 77 records with 0 large values - NWChem Extensible Many-Electron Theory Module --------------------------------------------- @@ -8032,7 +14206,7 @@ File balance: exchanges= 2 moved= 3 time= 0.0 General Information ------------------- - Number of processors : 4 + Number of processors : 30 Wavefunction type : Restricted open-shell Hartree-Fock No. of electrons : 16 Alpha electrons : 9 @@ -8049,7 +14223,7 @@ File balance: exchanges= 2 moved= 3 time= 0.0 Number of AO shells : 38 Use of symmetry is : on Symmetry adaption is : on - Schwarz screening : 0.10D-07 + Schwarz screening : 0.10D-11 Correlation Information ----------------------- @@ -8065,11 +14239,25 @@ File balance: exchanges= 2 moved= 3 time= 0.0 T(I) DIIS level shift : 0.00D+00 CC-T/L Amplitude update : 5-th order DIIS I/O scheme : Global Array Library + L-threshold : 0.10D-05 + EOM-threshold : 0.10D-05 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F Memory Information ------------------ - Available GA space size is 2097124152 doubles - Available MA space size is 144175348 doubles + Available GA space size is ********** doubles + Available MA space size is 115434444 doubles Maximum block size supplied by input Maximum block size 5 doubles @@ -8144,77 +14332,57 @@ File balance: exchanges= 2 moved= 3 time= 0.0 Global array virtual files algorithm will be used Parallel file system coherency ......... OK - - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 33 Max. records in file = 139163 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.567D+05 #integrals = 4.628D+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 4 moved= 1 time= 0.0 - Fock matrix recomputed 1-e file size = 4212 - 1-e file name = ./o2_ccca.f1 - Cpu & wall time / sec 0.9 1.5 + 1-e file name = /scratch/o2_ccca.f1 + Cpu & wall time / sec 0.1 0.1 tce_ao2e: fast2e=1 half-transformed integrals in memory 2-e (intermediate) file size = 394634008 - 2-e (intermediate) file name = ./o2_ccca.v2i - Cpu & wall time / sec 20.9 20.9 + 2-e (intermediate) file name = /scratch/o2_ccca.v2i + Cpu & wall time / sec 2.4 2.5 tce_mo2e: fast2e=1 2-e integrals stored in memory 2-e file size = 38296666 - 2-e file name = ./o2_ccca.v2 - Cpu & wall time / sec 62.3 62.7 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F + 2-e file name = /scratch/o2_ccca.v2 + Cpu & wall time / sec 25.3 26.5 T1-number-of-tasks 38 t1 file size = 302 - t1 file name = ./o2_ccca.t1 + t1 file name = /scratch/o2_ccca.t1 t1 file handle = -998 T2-number-of-boxes 3546 t2 file size = 176372 - t2 file name = ./o2_ccca.t2 + t2 file name = /scratch/o2_ccca.t2 t2 file handle = -995 MBPT(2) iterations -------------------------------------------------------- Iter Residuum Correlation Cpu Wall -------------------------------------------------------- - 1 0.1395475348374 -0.6161563027621 0.2 0.5 - 2 0.0500679207458 -0.5714727045288 0.2 0.6 - 3 0.0237497155078 -0.5839043046592 0.2 0.6 - 4 0.0125208089423 -0.5791202591763 0.2 0.6 - 5 0.0071528172564 -0.5812672635550 0.2 0.6 + 1 0.1395475690011 -0.6161561998495 0.8 0.8 + 2 0.0500679312256 -0.5714726217729 0.8 0.8 + 3 0.0237497219748 -0.5839042163546 0.8 0.8 + 4 0.0125208177736 -0.5791201730710 0.8 0.9 + 5 0.0071528288378 -0.5812671765256 0.8 0.9 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0000712532058 -0.5805708109989 0.2 0.6 - 7 0.0000394674221 -0.5805750962985 0.2 0.6 - 8 0.0000323991487 -0.5805749623649 0.2 0.6 - 9 0.0000275153128 -0.5805750272290 0.2 0.6 - 10 0.0000236017727 -0.5805749943870 0.2 0.6 + 6 0.0000712533291 -0.5805707242170 0.9 0.9 + 7 0.0000394675894 -0.5805750095012 0.8 0.9 + 8 0.0000323993500 -0.5805748755659 0.9 0.9 + 9 0.0000275155307 -0.5805749404287 0.9 0.9 + 10 0.0000236020027 -0.5805749075872 0.9 0.9 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000001381548 -0.5805750145342 0.2 0.6 + 11 0.0000001381492 -0.5805749277340 0.8 0.9 -------------------------------------------------------- Iterations converged - MBPT(2) correlation energy / hartree = -0.580575014534159 - MBPT(2) total energy / hartree = -150.236058619610645 - - Parallel integral file used 108 records with 0 large values - + MBPT(2) correlation energy / hartree = -0.580574927733989 + MBPT(2) total energy / hartree = -150.236058530141889 ccCA: CCSD(T) calculation with cc-pVTZ basis NWChem SCF Module ----------------- @@ -8231,8 +14399,8 @@ File balance: exchanges= 4 moved= 1 time= 0.0 open shells = 2 charge = 0.00 wavefunction = ROHF - input vectors = project - output vectors = ./o2_ccca.VTZ.movecs + input vectors = /scratch/o2_ccca.movecs + output vectors = /scratch/o2_ccca.movecs use symmetry = T symmetry adapt = T @@ -8257,31 +14425,59 @@ File balance: exchanges= 4 moved= 1 time= 0.0 b3u 7 - Forming initial guess at 691.1s + Forming initial guess at 219.2s + + + !! nbf/nmo/basis-name mismatch + nbf= 60 nbf_file= 118 + nmo= 60 nmo_file= 118 + basis="cc-pvtz" basis_file="aug-cc-pcvtz" + + Either an incorrect movecs file was + specified, or linear dependence has changed, + or the basis name was changed. + + Loading old vectors from job with title : + +O2, ccCA test - Orbital projection guess - ------------------------ + Load of old vectors failed. Forcing atomic density guess + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -149.56133901 + + Non-variational initial energy + ------------------------------ - Filename = ./o2_ccca.aVDZ.movecs - Old title = "O2, ccCA test" - Old basis size = 46 - Old no. of sets = 1 - Old no. of MOs = 46 - Old basis name = aug-cc-pvdz - Basis name on file = aug-cc-pvdz + Total energy = -149.640573 + 1-e energy = -262.225965 + 2-e energy = 84.497943 + HOMO = -0.196170 + LUMO = -0.196170 + - - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + Warning - the HOMO and LUMO are degenerate and you are using symmetry. + This can lead to non-variational energies and poor convergence. + Modify the initial guess, or use an open-shell wavefunction, or turn + off symmetry. + !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Symmetry analysis of molecular orbitals - initial ------------------------------------------------- + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + Numbering of irreducible representations: 1 ag 2 au 3 b1g 4 b1u 5 b2g @@ -8289,54 +14485,43 @@ File balance: exchanges= 4 moved= 1 time= 0.0 Orbital symmetries: - 1 ag 2 b1u 3 ag 4 b1u 5 ag - 6 b3u 7 b2u 8 b2g 9 b3g 10 b1u - 11 ag 12 b3u 13 b2u 14 b3g 15 b2g - 16 ag 17 b1u 18 b1u 19 ag + 1 ag 2 b1u 3 ag 4 b1u 5 b3u + 6 b2u 7 ag 8 b2g 9 b3g 10 b1u + 11 b1u 12 b2u 13 b3u 14 ag 15 b3g + 16 b2g 17 ag 18 b1u 19 ag - Starting SCF solution at 691.2s + Starting SCF solution at 219.3s ---------------------------------------------- Quadratically convergent ROHF - Convergence threshold : 1.000E-04 + Convergence threshold : 1.000E-06 Maximum no. of iterations : 30 - Final Fock-matrix accuracy: 1.000E-08 + Final Fock-matrix accuracy: 1.000E-12 ---------------------------------------------- - #quartets = 1.512D+04 #integrals = 2.576D+05 #direct = 0.0% #cached =100.0% - - - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 139163 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -149.6446892419 6.01D-01 2.42D-01 652.6 - 2 -149.6528460599 4.48D-02 1.41D-02 652.7 - 3 -149.6529164055 1.42D-03 4.43D-04 652.7 - 4 -149.6529165158 7.50D-06 3.34D-06 652.7 + 1 -149.6223563865 7.74D-01 2.35D-01 207.7 + 2 -149.6518533935 1.38D-01 5.32D-02 207.8 + 3 -149.6529153789 4.34D-03 1.75D-03 207.9 + 4 -149.6529165131 4.07D-06 1.51D-06 208.1 + 5 -149.6529165131 1.61D-08 5.49D-09 208.2 Final ROHF results ------------------ - Total SCF energy = -149.652916515753 - One-electron energy = -261.733169705337 - Two-electron energy = 83.992803643000 - Nuclear repulsion energy = 28.087449546584 + Total SCF energy = -149.652916513071 + One-electron energy = -261.733169368281 + Two-electron energy = 83.992803621411 + Nuclear repulsion energy = 28.087449233800 - Time for solution = 0.3s + Time for solution = 0.6s @@ -8351,8 +14536,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Orbital symmetries: 1 ag 2 b1u 3 ag 4 b1u 5 ag - 6 b2u 7 b3u 8 b2g 9 b3g 10 b1u - 11 b3u 12 b2u 13 ag 14 b1u 15 b2g + 6 b3u 7 b2u 8 b2g 9 b3g 10 b1u + 11 b2u 12 b3u 13 ag 14 b1u 15 b2g 16 b3g 17 ag 18 b1u 19 ag Final eigenvalues @@ -8383,27 +14568,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 2 Occ=2.000000D+00 E=-2.072774D+01 Symmetry=b1u - MO Center= 2.9D-18, -9.1D-18, 5.2D-17, r^2= 3.8D-01 + MO Center= -1.2D-19, -3.0D-20, 2.3D-16, r^2= 3.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.689624 1 O s 31 -0.689624 2 O s - Vector 3 Occ=2.000000D+00 E=-1.649747D+00 Symmetry=ag - MO Center= -3.5D-17, 1.0D-16, 1.2D-14, r^2= 4.9D-01 + Vector 3 Occ=2.000000D+00 E=-1.649746D+00 Symmetry=ag + MO Center= -9.9D-34, -4.8D-34, -2.8D-17, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.372752 2 O s 2 0.372752 1 O s - 34 0.154681 2 O s 4 0.154681 1 O s + 2 0.372752 1 O s 32 0.372752 2 O s + 4 0.154681 1 O s 34 0.154681 2 O s Vector 4 Occ=2.000000D+00 E=-1.096967D+00 Symmetry=b1u - MO Center= 2.1D-17, 2.1D-16, -2.1D-15, r^2= 1.1D+00 + MO Center= 1.3D-34, -7.7D-34, -1.7D-16, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.413881 2 O s 2 -0.413881 1 O s - 4 -0.319295 1 O s 34 0.319295 2 O s + 2 0.413881 1 O s 32 -0.413881 2 O s + 4 0.319295 1 O s 34 -0.319295 2 O s - Vector 5 Occ=2.000000D+00 E=-7.336398D-01 Symmetry=ag - MO Center= -1.4D-31, -1.3D-31, -5.0D-15, r^2= 1.1D+00 + Vector 5 Occ=2.000000D+00 E=-7.336399D-01 Symmetry=ag + MO Center= 3.3D-18, 3.2D-18, -1.3D-15, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.323375 1 O pz 40 -0.323375 2 O pz @@ -8411,119 +14596,119 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 -0.216076 1 O s 34 -0.216076 2 O s 13 0.163317 1 O pz 43 -0.163317 2 O pz - Vector 6 Occ=2.000000D+00 E=-7.040469D-01 Symmetry=b2u - MO Center= 1.4D-17, -2.2D-16, 9.0D-16, r^2= 8.5D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 39 0.321574 2 O py 9 0.321574 1 O py - 6 0.248214 1 O py 36 0.248214 2 O py - 42 0.194644 2 O py 12 0.194644 1 O py - - Vector 7 Occ=2.000000D+00 E=-7.040469D-01 Symmetry=b3u - MO Center= -5.4D-17, 4.5D-20, -3.8D-17, r^2= 8.5D-01 + Vector 6 Occ=2.000000D+00 E=-7.040467D-01 Symmetry=b3u + MO Center= 2.9D-18, 2.4D-34, 8.3D-17, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.321574 1 O px 38 0.321574 2 O px - 35 0.248214 2 O px 5 0.248214 1 O px + 5 0.248214 1 O px 35 0.248214 2 O px 11 0.194644 1 O px 41 0.194644 2 O px - Vector 8 Occ=1.000000D+00 E=-2.077679D-01 Symmetry=b2g - MO Center= 4.9D-18, 1.0D-19, 2.5D-16, r^2= 9.4D-01 + Vector 7 Occ=2.000000D+00 E=-7.040467D-01 Symmetry=b2u + MO Center= -9.6D-35, 1.7D-18, 1.7D-16, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.384271 2 O px 8 0.384271 1 O px - 41 -0.304733 2 O px 11 0.304733 1 O px - 35 -0.300324 2 O px 5 0.300324 1 O px + 9 0.321574 1 O py 39 0.321574 2 O py + 6 0.248214 1 O py 36 0.248214 2 O py + 12 0.194644 1 O py 42 0.194644 2 O py - Vector 9 Occ=1.000000D+00 E=-2.077679D-01 Symmetry=b3g - MO Center= 8.2D-17, -6.7D-16, 7.3D-16, r^2= 9.4D-01 + Vector 8 Occ=1.000000D+00 E=-2.077678D-01 Symmetry=b2g + MO Center= 7.6D-17, 3.1D-34, -5.6D-17, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.384271 2 O py 9 -0.384271 1 O py - 12 -0.304733 1 O py 42 0.304733 2 O py - 6 -0.300324 1 O py 36 0.300324 2 O py + 8 0.384271 1 O px 38 -0.384271 2 O px + 11 0.304733 1 O px 41 -0.304733 2 O px + 5 0.300324 1 O px 35 -0.300324 2 O px - Vector 10 Occ=0.000000D+00 E= 4.047409D-01 Symmetry=b1u - MO Center= -2.1D-23, -1.1D-17, -4.2D-16, r^2= 2.7D+00 + Vector 9 Occ=1.000000D+00 E=-2.077678D-01 Symmetry=b3g + MO Center= 2.0D-33, 2.3D-17, -1.1D-16, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.215662 1 O s 34 2.215662 2 O s - 13 -1.778599 1 O pz 43 -1.778599 2 O pz - 10 -0.293671 1 O pz 40 -0.293671 2 O pz - 2 -0.211214 1 O s 32 0.211214 2 O s - 7 -0.152092 1 O pz 37 -0.152092 2 O pz + 9 0.384271 1 O py 39 -0.384271 2 O py + 12 0.304733 1 O py 42 -0.304733 2 O py + 6 0.300324 1 O py 36 -0.300324 2 O py - Vector 11 Occ=0.000000D+00 E= 7.122487D-01 Symmetry=b3u - MO Center= -1.1D-16, -3.8D-17, 7.8D-16, r^2= 2.1D+00 + Vector 10 Occ=0.000000D+00 E= 4.047410D-01 Symmetry=b1u + MO Center= 5.0D-16, 1.6D-16, 4.0D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.710211 2 O px 11 0.710211 1 O px - 38 -0.534469 2 O px 8 -0.534469 1 O px - 5 -0.163657 1 O px 35 -0.163657 2 O px + 4 2.215662 1 O s 34 -2.215662 2 O s + 13 1.778599 1 O pz 43 1.778599 2 O pz + 10 0.293671 1 O pz 40 0.293671 2 O pz + 2 0.211214 1 O s 32 -0.211214 2 O s + 7 0.152092 1 O pz 37 0.152092 2 O pz - Vector 12 Occ=0.000000D+00 E= 7.122487D-01 Symmetry=b2u - MO Center= 2.5D-32, 5.3D-17, -1.8D-16, r^2= 2.1D+00 + Vector 11 Occ=0.000000D+00 E= 7.122487D-01 Symmetry=b2u + MO Center= 2.4D-34, -1.9D-18, 1.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.710211 1 O py 42 0.710211 2 O py - 39 -0.534469 2 O py 9 -0.534469 1 O py - 36 -0.163657 2 O py 6 -0.163657 1 O py + 9 -0.534469 1 O py 39 -0.534469 2 O py + 6 -0.163657 1 O py 36 -0.163657 2 O py - Vector 13 Occ=0.000000D+00 E= 7.355222D-01 Symmetry=ag - MO Center= 1.3D-17, 1.1D-17, -1.9D-15, r^2= 3.0D+00 + Vector 12 Occ=0.000000D+00 E= 7.122487D-01 Symmetry=b3u + MO Center= -2.0D-20, 6.1D-37, 0.0D+00, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.710211 1 O px 41 0.710211 2 O px + 8 -0.534469 1 O px 38 -0.534469 2 O px + 5 -0.163657 1 O px 35 -0.163657 2 O px + + Vector 13 Occ=0.000000D+00 E= 7.355221D-01 Symmetry=ag + MO Center= -3.7D-20, -3.3D-20, -5.7D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.019968 1 O pz 43 -1.019968 2 O pz - 40 0.489592 2 O pz 10 -0.489592 1 O pz + 10 -0.489592 1 O pz 40 0.489592 2 O pz 4 -0.385952 1 O s 34 -0.385952 2 O s Vector 14 Occ=0.000000D+00 E= 7.555495D-01 Symmetry=b1u - MO Center= 3.9D-19, 1.1D-17, -1.4D-15, r^2= 2.0D+00 + MO Center= -7.9D-17, -2.4D-17, 1.3D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.734300 2 O s 4 1.734300 1 O s + 4 1.734300 1 O s 34 -1.734300 2 O s 13 1.520670 1 O pz 43 1.520670 2 O pz 10 -0.388117 1 O pz 40 -0.388117 2 O pz 7 -0.326116 1 O pz 37 -0.326116 2 O pz - 51 -0.319651 2 O d 0 21 0.319651 1 O d 0 + 21 0.319651 1 O d 0 51 -0.319651 2 O d 0 - Vector 15 Occ=0.000000D+00 E= 8.256973D-01 Symmetry=b2g - MO Center= -1.4D-16, 3.1D-31, -6.9D-16, r^2= 2.7D+00 + Vector 15 Occ=0.000000D+00 E= 8.256972D-01 Symmetry=b2g + MO Center= -5.1D-16, -1.3D-37, 0.0D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.319529 1 O px 41 -1.319529 2 O px 8 -0.509741 1 O px 38 0.509741 2 O px 5 -0.156909 1 O px 35 0.156909 2 O px - Vector 16 Occ=0.000000D+00 E= 8.256973D-01 Symmetry=b3g - MO Center= -6.0D-32, 1.2D-16, 4.0D-16, r^2= 2.7D+00 + Vector 16 Occ=0.000000D+00 E= 8.256972D-01 Symmetry=b3g + MO Center= 3.9D-36, -1.6D-16, -3.3D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -1.319529 2 O py 12 1.319529 1 O py - 39 0.509741 2 O py 9 -0.509741 1 O py - 36 0.156909 2 O py 6 -0.156909 1 O py + 12 1.319529 1 O py 42 -1.319529 2 O py + 9 -0.509741 1 O py 39 0.509741 2 O py + 6 -0.156909 1 O py 36 0.156909 2 O py Vector 17 Occ=0.000000D+00 E= 8.870049D-01 Symmetry=ag - MO Center= -3.9D-17, -2.2D-16, 6.9D-15, r^2= 1.5D+00 + MO Center= -4.1D-17, -1.0D-16, -5.0D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.937097 1 O s 34 0.937097 2 O s - 32 -0.936174 2 O s 2 -0.936174 1 O s - 31 -0.339216 2 O s 1 -0.339216 1 O s - 3 -0.160356 1 O s 33 -0.160356 2 O s + 2 0.936174 1 O s 4 -0.937096 1 O s + 32 0.936174 2 O s 34 -0.937096 2 O s + 1 0.339216 1 O s 31 0.339216 2 O s + 3 0.160356 1 O s 33 0.160356 2 O s Vector 18 Occ=0.000000D+00 E= 1.448527D+00 Symmetry=b1u - MO Center= 4.1D-22, 2.7D-16, -6.5D-15, r^2= 2.2D+00 + MO Center= 1.3D-18, 1.6D-19, -2.2D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.515974 1 O s 34 -5.515974 2 O s 13 2.434621 1 O pz 43 2.434621 2 O pz - 32 1.129965 2 O s 2 -1.129965 1 O s + 2 -1.129965 1 O s 32 1.129965 2 O s 10 0.539961 1 O pz 40 0.539961 2 O pz - 1 -0.416639 1 O s 31 0.416639 2 O s + 1 -0.416639 1 O s 21 0.416193 1 O d 0 - Vector 19 Occ=0.000000D+00 E= 1.474118D+00 Symmetry=ag - MO Center= 1.9D-16, 2.6D-16, -4.6D-16, r^2= 1.1D+00 + Vector 19 Occ=0.000000D+00 E= 1.474119D+00 Symmetry=ag + MO Center= -1.6D-31, 4.7D-32, -5.6D-17, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.651266 1 O d 2 53 0.651266 2 O d 2 @@ -8535,8 +14720,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 41.522848847127 0.000000000000 0.000000000000 - 0.000000000000 41.522848847127 0.000000000000 + 41.522849771930 0.000000000000 0.000000000000 + 0.000000000000 41.522849771930 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -8552,30 +14737,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 1.00 0.00 0.00 0.00 0.00 0.34 0.47 0.19 0.00 0.00 0.00 - 2 O 8 1.00 0.00 0.00 0.00 0.00 0.34 0.47 0.19 0.00 0.00 0.00 + 1 O 8 1.00 -0.00 -0.00 0.00 -0.00 0.34 0.47 0.19 0.00 0.00 0.00 + 2 O 8 1.00 -0.00 0.00 -0.00 -0.00 0.34 0.47 0.19 0.00 0.00 0.00 Multipole analysis of the density wrt the origin ------------------------------------------------ L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 0.000000 -2.000000 16.000000 + 0 0 0 0 -0.000000 -2.000000 16.000000 - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 + 1 1 0 0 -0.000000 -0.000000 0.000000 + 1 0 1 0 -0.000000 -0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 2 2 0 0 -7.370796 -1.368483 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 -0.000000 0.000000 + 2 1 0 1 -0.000000 -0.000000 0.000000 2 0 2 0 -7.370796 -1.368483 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -7.691236 -4.002348 20.768031 + 2 0 1 1 -0.000000 -0.000000 0.000000 + 2 0 0 2 -7.691231 -4.002346 20.768032 - - Parallel integral file used 7 records with 0 large values - NWChem Extensible Many-Electron Theory Module --------------------------------------------- @@ -8594,7 +14776,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 General Information ------------------- - Number of processors : 4 + Number of processors : 30 Wavefunction type : Restricted open-shell Hartree-Fock No. of electrons : 16 Alpha electrons : 9 @@ -8611,7 +14793,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Number of AO shells : 20 Use of symmetry is : on Symmetry adaption is : on - Schwarz screening : 0.10D-07 + Schwarz screening : 0.10D-11 Correlation Information ----------------------- @@ -8627,11 +14809,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 T(I) DIIS level shift : 0.00D+00 CC-T/L Amplitude update : 5-th order DIIS I/O scheme : Global Array Library + L-threshold : 0.10D-05 + EOM-threshold : 0.10D-05 + no EOMCCSD initial starts read in + TCE RESTART OPTIONS + READ_INT: F + WRITE_INT: F + READ_TA: F + WRITE_TA: F + READ_XA: F + WRITE_XA: F + READ_IN3: F + WRITE_IN3: F + SLICE: F + D4D5: F Memory Information ------------------ - Available GA space size is 2097144800 doubles - Available MA space size is 144176348 doubles + Available GA space size is ********** doubles + Available MA space size is 115435460 doubles Maximum block size supplied by input Maximum block size 5 doubles @@ -8684,147 +14880,151 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Global array virtual files algorithm will be used Parallel file system coherency ......... OK - - Integral file = ./o2_ccca.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 139163 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.216D+04 #integrals = 3.711D+05 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 0 moved= 0 time= 0.0 - Fock matrix recomputed 1-e file size = 1004 - 1-e file name = ./o2_ccca.f1 - Cpu & wall time / sec 0.2 0.8 + 1-e file name = /scratch/o2_ccca.f1 + Cpu & wall time / sec 0.0 0.0 tce_ao2e: fast2e=1 half-transformed integrals in memory 2-e (intermediate) file size = 24926400 - 2-e (intermediate) file name = ./o2_ccca.v2i - Cpu & wall time / sec 1.5 1.5 + 2-e (intermediate) file name = /scratch/o2_ccca.v2i + Cpu & wall time / sec 0.2 0.2 tce_mo2e: fast2e=1 2-e integrals stored in memory 2-e file size = 2278830 - 2-e file name = ./o2_ccca.v2 - Cpu & wall time / sec 2.9 2.9 - do_pt = F - do_lam_pt = F - do_cr_pt = F - do_lcr_pt = F - do_2t_pt = F + 2-e file name = /scratch/o2_ccca.v2 + Cpu & wall time / sec 2.6 2.7 T1-number-of-tasks 22 t1 file size = 98 - t1 file name = ./o2_ccca.t1 + t1 file name = /scratch/o2_ccca.t1 t1 file handle = -998 T2-number-of-boxes 1207 t2 file size = 21841 - t2 file name = ./o2_ccca.t2 + t2 file name = /scratch/o2_ccca.t2 t2 file handle = -995 CCSD iterations ----------------------------------------------------------------- Iter Residuum Correlation Cpu Wall V2*C2 ----------------------------------------------------------------- - 1 0.3414745161311 -0.4997516933039 1.1 1.6 0.1 - 2 0.1316534706907 -0.4235105455524 1.1 1.6 0.1 - 3 0.0745162835007 -0.4700153604307 1.1 1.6 0.1 - 4 0.0349129729365 -0.4490468664558 1.2 1.6 0.1 - 5 0.0193331630205 -0.4603856803163 1.1 1.5 0.1 + 1 0.3414744633836 -0.4997516800670 0.8 0.9 0.1 + 2 0.1316534605366 -0.4235105609330 0.8 0.9 0.1 + 3 0.0745162885891 -0.4700153655440 0.9 0.9 0.1 + 4 0.0349129823124 -0.4490468727253 0.9 0.9 0.1 + 5 0.0193331700262 -0.4603856878778 0.9 1.0 0.1 MICROCYCLE DIIS UPDATE: 5 5 - 6 0.0014771454325 -0.4568662248378 1.1 1.6 0.1 - 7 0.0005132235907 -0.4568126980785 1.2 1.6 0.1 - 8 0.0002435836095 -0.4568206763996 1.2 1.6 0.1 - 9 0.0001069274094 -0.4568140488893 1.2 1.6 0.1 - 10 0.0000566795472 -0.4568207427836 1.2 1.6 0.1 + 6 0.0014771451862 -0.4568662313826 0.9 0.9 0.1 + 7 0.0005132231520 -0.4568127046149 0.9 1.0 0.1 + 8 0.0002435835363 -0.4568206829332 0.9 1.0 0.1 + 9 0.0001069273230 -0.4568140554153 0.9 1.0 0.1 + 10 0.0000566795230 -0.4568207493164 0.9 0.9 0.1 MICROCYCLE DIIS UPDATE: 10 5 - 11 0.0000135041873 -0.4568213411319 1.1 1.6 0.1 - 12 0.0000057163283 -0.4568187951364 1.1 1.6 0.1 - 13 0.0000026609050 -0.4568200965393 1.2 1.6 0.1 - 14 0.0000013753498 -0.4568194807808 1.2 1.5 0.1 - 15 0.0000006612672 -0.4568197966020 1.1 1.6 0.1 + 11 0.0000135041901 -0.4568213476646 0.9 1.0 0.1 + 12 0.0000057163327 -0.4568188016657 0.9 1.0 0.1 + 13 0.0000026609071 -0.4568201030699 0.9 1.0 0.1 + 14 0.0000013753513 -0.4568194873108 0.9 1.0 0.1 + 15 0.0000006612679 -0.4568198031324 0.9 1.0 0.1 ----------------------------------------------------------------- Iterations converged - CCSD correlation energy / hartree = -0.456819796602011 - CCSD total energy / hartree = -150.109736312354954 + CCSD correlation energy / hartree = -0.456819803132369 + CCSD total energy / hartree = -150.109736316203168 Singles contributions Doubles contributions - 8b2g (beta ) 9b3g (beta ) --- 6b2u (beta ) 7b3u (beta ) -0.1006595000 + 8b2g (beta ) 9b3g (beta ) --- 7b2u (beta ) 6b3u (beta ) 0.1006595011 CCSD(T) Using plain CCSD(T) code + total no. of tasks 39132 + total no. of tasks / no. procs 1304 + wl_min 27 1.7 + wl_max 1000 3.2 + thresh for no. of tasks 39132 +0task 1970 done 5% at 0.1 sec, (size)^1/6= 2.4 +0task 3927 done 10% at 0.2 sec, (size)^1/6= 2.1 +0task 5873 done 15% at 0.3 sec, (size)^1/6= 2.2 +0task 7840 done 20% at 0.3 sec, (size)^1/6= 2.2 +0task 9812 done 25% at 0.4 sec, (size)^1/6= 2.2 +0task 11746 done 30% at 0.5 sec, (size)^1/6= 1.9 +0task 13697 done 35% at 0.6 sec, (size)^1/6= 1.9 +0task 15661 done 40% at 0.7 sec, (size)^1/6= 1.9 +0task 17613 done 45% at 0.7 sec, (size)^1/6= 1.9 +0task 19567 done 50% at 0.8 sec, (size)^1/6= 1.9 +0task 21525 done 55% at 0.9 sec, (size)^1/6= 2.0 +0task 23486 done 60% at 0.9 sec, (size)^1/6= 1.8 +0task 25676 done 65% at 1.0 sec, (size)^1/6= 1.8 +0task 27394 done 70% at 1.1 sec, (size)^1/6= 1.9 +0task 29398 done 75% at 1.2 sec, (size)^1/6= 1.8 +0task 31602 done 80% at 1.3 sec, (size)^1/6= 2.0 +0task 33266 done 85% at 1.3 sec, (size)^1/6= 1.7 +0task 35700 done 91% at 1.4 sec, (size)^1/6= 1.7 +0task 37232 done 95% at 1.5 sec, (size)^1/6= 1.7 - CCSD[T] correction energy / hartree = -0.019578407880456 - CCSD[T] correlation energy / hartree = -0.476398204482467 - CCSD[T] total energy / hartree = -150.129314720235413 - CCSD(T) correction energy / hartree = -0.019634188373747 - CCSD(T) correlation energy / hartree = -0.476453984975758 - CCSD(T) total energy / hartree = -150.129370500728697 - Cpu & wall time / sec 2.1 2.4 - - Parallel integral file used 10 records with 0 large values - + CCSD[T] correction energy / hartree = -0.019578408002196 + CCSD[T] correlation energy / hartree = -0.476398211134565 + CCSD[T] total energy / hartree = -150.129314724205358 + CCSD(T) correction energy / hartree = -0.019634186445289 + CCSD(T) correlation energy / hartree = -0.476453989577659 + CCSD(T) total energy / hartree = -150.129370502648470 + Cpu & wall time / sec 1.5 1.7 ccCA: calculations done, now printing results - ccCA-P reference energy = -150.184508823694 - ccCA-S3 reference energy = -150.188985437499 - ccCA-S4 reference energy = -150.184416871761 - ccCA-PS3 reference energy= -150.186747130596 - DK correction = -0.104296653231074 - CCSD(T) correction = -1.587636428271821E-002 - CV correction = -0.111426042868345 + ccCA-P reference energy = -150.184508129904 + ccCA-S3 reference energy = -150.188984722202 + ccCA-S4 reference energy = -150.184416212957 + ccCA-PS3 reference energy= -150.186746426053 + DK correction = -0.104296652260871 + CCSD(T) correction = -1.587640764773823E-002 + CV correction = -0.111426030012808 --------------------------- - Total ccCA-P energy = -150.416107884076 - Total ccCA-S3 energy = -150.420584497881 - Total ccCA-S4 energy = -150.416015932143 - Total ccCA-PS3 energy = -150.418346190978 + Total ccCA-P energy = -150.416107219826 + Total ccCA-S3 energy = -150.420583812123 + Total ccCA-S4 energy = -150.416015302878 + Total ccCA-PS3 energy = -150.418345515974 Thermochemistry available: - ZPE = 3.672863603184947E-003 - ccCA-P E+ZPE = -150.412435020472 - ccCA-S3 E+ZPE = -150.416911634278 - ccCA-S4 E+ZPE = -150.412343068540 - ccCA-PS3 E+ZPE = -150.414673327375 + ZPE = 3.627729768446164E-003 + ccCA-P E+ZPE = -150.412479490057 + ccCA-S3 E+ZPE = -150.416956082354 + ccCA-S4 E+ZPE = -150.412387573110 + ccCA-PS3 E+ZPE = -150.414717786206 Wrote ccCA-P energy to the RTDB CCCA DATA BLOCK BEGINS - hf/avdz= -149.620291544504 - hf/avtz= -149.655050589976 - hf/avqz= -149.665150696433 - mp2(fc)/avdz= -150.006979213810 - mp2(fc)/avtz= -150.124632576742 - mp2(fc)/avqz= -150.164677286541 - mp2(fc)/vtzdk= -150.217790789677 - mp2(fc1)/acvtz= -150.236058619611 - mp2(fc)/vtz= -150.113494136446 - ccsd(t)/vtz= -150.129370500729 - Eref(S3)= -150.188985437499 - Eref(S4)= -150.184416871761 - Eref(P)= -150.184508823694 - Eref(PS3)= -150.186747130596 - DK correction= -0.104296653231074 - CCSD(T) correction= -1.587636428271821E-002 - CV correction= -0.111426042868345 - Etot(S3)= -150.420584497881 - Etot(S4)= -150.416015932143 - Etot(P)= -150.416107884076 - Etot(PS3)= -150.418346190978 + hf/avdz= -149.620291541799 + hf/avtz= -149.655050587324 + hf/avqz= -149.665150695234 + mp2(fc)/avdz= -150.006979191431 + mp2(fc)/avtz= -150.124632500129 + mp2(fc)/avqz= -150.164676841097 + mp2(fc)/vtzdk= -150.217790747262 + mp2(fc1)/acvtz= -150.236058530142 + mp2(fc)/vtz= -150.113494095001 + ccsd(t)/vtz= -150.129370502648 + Eref(S3)= -150.188984722202 + Eref(S4)= -150.184416212957 + Eref(P)= -150.184508129904 + Eref(PS3)= -150.186746426053 + DK correction= -0.104296652260871 + CCSD(T) correction= -1.587640764773823E-002 + CV correction= -0.111426030012808 + Etot(S3)= -150.420583812123 + Etot(S4)= -150.416015302878 + Etot(P)= -150.416107219826 + Etot(PS3)= -150.418345515974 Scale factor= 0.988900000000000 - ZPE= 3.672863603184947E-003 + ZPE= 3.627729768446164E-003 CCCA DATA BLOCK ENDS Leaving ccCA module... - Task times cpu: 676.8s wall: 722.5s + Task times cpu: 226.3s wall: 239.1s NWChem Input Module @@ -8841,25 +15041,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 6145 6145 3.56e+07 7.70e+05 6.50e+05 0 0 0 -number of processes/call 1.00e+00 1.02e+00 1.02e+00 0.00e+00 0.00e+00 -bytes total: 5.13e+09 4.37e+09 2.94e+08 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 3.72e+09 3.26e+09 2.10e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 2832905232 bytes +calls: 1.09e+04 1.09e+04 8.59e+06 1.88e+05 5.33e+05 594 0 8.98e+06 +number of processes/call 1.02e+00 1.22e+00 1.13e+00 0.00e+00 0.00e+00 +bytes total: 1.42e+09 6.89e+08 3.44e+08 0.00e+00 0.00e+00 7.18e+07 +bytes remote: 1.29e+09 6.23e+08 2.89e+08 -7.36e+02 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 377809464 bytes MA_summarize_allocated_blocks: starting scan ... -MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks +heap block 'gridpts', handle 123, address 0xb8c2998: + type of elements: double precision + number of elements: 28740789 + address of client space: 0xb8c2a00 + index for client space: 8043801 + total number of bytes: 229926424 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- - current number of blocks 0 0 - maximum number of blocks 29 53 - current total bytes 0 0 - maximum total bytes 55604072 50638008 - maximum total K-bytes 55605 50639 - maximum total M-bytes 56 51 + current number of blocks 1 0 + maximum number of blocks 27 56 + current total bytes 229926424 0 + maximum total bytes 230382456 114773736 + maximum total K-bytes 230383 114774 + maximum total M-bytes 231 115 CITATION @@ -8875,20 +15081,25 @@ MA usage statistics: Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - AUTHORS & CONTRIBUTORS - ---------------------- - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, F. Aquino, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, - P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, - J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, - M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + AUTHORS + ------- + E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus, + J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, 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. 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, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, + A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, + H. Fruchtl, J. Garza, K. Hirao, R. 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: 676.8s wall: 724.0s + Total times cpu: 226.4s wall: 239.8s