From 4f07f188435dc77c6fcd46f446d4d3f2ed7f9c96 Mon Sep 17 00:00:00 2001 From: Edoardo Apra Date: Thu, 4 Sep 2014 17:22:30 +0000 Subject: [PATCH] nosegment gone --- QA/tests/pbo_nesc1e/pbo_nesc1e.nw | 6 +- QA/tests/pbo_nesc1e/pbo_nesc1e.out | 958 ++++++++++++++++------------- 2 files changed, 520 insertions(+), 444 deletions(-) diff --git a/QA/tests/pbo_nesc1e/pbo_nesc1e.nw b/QA/tests/pbo_nesc1e/pbo_nesc1e.nw index 49730c75ce..e5f2ebc0ef 100644 --- a/QA/tests/pbo_nesc1e/pbo_nesc1e.nw +++ b/QA/tests/pbo_nesc1e/pbo_nesc1e.nw @@ -8,7 +8,7 @@ geometry units angstrom autosym nuc fi O 0.0 0.0 1.90 end -basis fw noprint spherical nosegment rel +basis fw noprint spherical rel Pb s 5.7879047E+07 6.52741623860E-04 -2.61315016719E-04 1.25968879898E-04 6.35981894715E-05 -2.85302294595E-05 -9.58647006059E-06 1.4727786E+07 1.48731118495E-03 -5.96581941121E-04 2.87730260143E-04 1.45140379947E-04 -6.51168739482E-05 -2.18724452492E-05 @@ -120,7 +120,7 @@ basis fw noprint spherical nosegment rel 3.3200000E-01 1.00000000000E+00 end -basis large noprint spherical nosegment rel +basis large noprint spherical rel Pb s 5.7879047E+07 2.48942575447E-04 -9.80993661737E-05 4.72099579003E-05 2.38142285075E-05 -1.06827341188E-05 -3.58882348763E-06 1.4727786E+07 6.14387400786E-04 -2.43121342470E-04 1.17103684470E-04 5.90654170776E-05 -2.65001639909E-05 -8.90247826636E-06 @@ -232,7 +232,7 @@ basis large noprint spherical nosegment rel 3.3200000E-01 9.99984531795E-01 end -basis small noprint spherical nosegment rel +basis small noprint spherical rel Pb s 5.7879047E+07 6.21380765627E-06 -2.44142075730E-06 1.17398660897E-06 5.92383775918E-07 -2.65675164966E-07 -8.92557455280E-08 1.4727786E+07 4.24957329070E-05 -1.67050038505E-05 8.03982489747E-06 4.05244786883E-06 -1.81837494760E-06 -6.10834560369E-07 diff --git a/QA/tests/pbo_nesc1e/pbo_nesc1e.out b/QA/tests/pbo_nesc1e/pbo_nesc1e.out index 3c7ff0d7bd..5e8ef261a7 100644 --- a/QA/tests/pbo_nesc1e/pbo_nesc1e.out +++ b/QA/tests/pbo_nesc1e/pbo_nesc1e.out @@ -1,18 +1,4 @@ -refund: UserID = d3p852 -refund: SLURM Job ID = 1458556 -refund: Number of nodes = 4 -refund: Number of cores per node = 6 -refund: Number of cores = 24 -refund: Amount of time requested = 0:30 -refund: Directory = /home/d3p852/nwchem-6.0/QA/tests/pbo_nesc1e - -Processor list - -cu01n[1-4] - -ARMCI configured for 4 cluster nodes. Network protocol is 'OpenIB Verbs API'. -All connections between all procs tested: SUCCESS - argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/pbo_nesc1e/pbo_nesc1e.nw + argument 1 = pbo_nesc1e.nw @@ -27,7 +13,7 @@ geometry units angstrom autosym nuc fi O 0.0 0.0 1.90 end -basis fw noprint spherical nosegment rel +basis fw noprint spherical rel Pb s 5.7879047E+07 6.52741623860E-04 -2.61315016719E-04 1.25968879898E-04 6.35981894715E-05 -2.85302294595E-05 -9.58647006059E-06 1.4727786E+07 1.48731118495E-03 -5.96581941121E-04 2.87730260143E-04 1.45140379947E-04 -6.51168739482E-05 -2.18724452492E-05 @@ -139,7 +125,7 @@ basis fw noprint spherical nosegment rel 3.3200000E-01 1.00000000000E+00 end -basis large noprint spherical nosegment rel +basis large noprint spherical rel Pb s 5.7879047E+07 2.48942575447E-04 -9.80993661737E-05 4.72099579003E-05 2.38142285075E-05 -1.06827341188E-05 -3.58882348763E-06 1.4727786E+07 6.14387400786E-04 -2.43121342470E-04 1.17103684470E-04 5.90654170776E-05 -2.65001639909E-05 -8.90247826636E-06 @@ -251,7 +237,7 @@ basis large noprint spherical nosegment rel 3.3200000E-01 9.99984531795E-01 end -basis small noprint spherical nosegment rel +basis small noprint spherical rel Pb s 5.7879047E+07 6.21380765627E-06 -2.44142075730E-06 1.17398660897E-06 5.92383775918E-07 -2.65675164966E-07 -8.92557455280E-08 1.4727786E+07 4.24957329070E-05 -1.67050038505E-05 8.03982489747E-06 4.05244786883E-06 -1.81837494760E-06 -6.10834560369E-07 @@ -394,7 +380,7 @@ eof - Northwest Computational Chemistry Package (NWChem) 6.0 + Northwest Computational Chemistry Package (NWChem) 6.5 ------------------------------------------------------ @@ -402,7 +388,7 @@ eof Pacific Northwest National Laboratory Richland, WA 99352 - Copyright (c) 1994-2010 + Copyright (c) 1994-2014 Pacific Northwest National Laboratory Battelle Memorial Institute @@ -427,29 +413,31 @@ eof Job information --------------- - hostname = cu1n1 - program = /scratch/nwchem - date = Fri Oct 29 16:18:05 2010 + hostname = we22708 + program = /home/edo/nwchem-6.5/bin/LINUX/nwchem + date = Thu Sep 4 09:29:10 2014 - compiled = Thu_Oct_28_07:10:53_2010 - source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ - nwchem branch = 6.0 - input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/pbo_nesc1e/pbo_nesc1e.nw - prefix = PbO. - data base = ./PbO.db - status = startup - nproc = 24 - time left = 1762s + compiled = Wed_Sep_03_17:07:45_2014 + source = /home/edo/nwchem-6.5 + nwchem branch = 6.5 + nwchem revision = 26025 + ga revision = 10501 + input = pbo_nesc1e.nw + prefix = PbO. + data base = ./PbO.db + status = startup + nproc = 1 + time left = -1s Memory information ------------------ - heap = 104857601 doubles = 800.0 Mbytes - stack = 104857601 doubles = 800.0 Mbytes - global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) - total = 419430402 doubles = 3200.0 Mbytes + heap = 13107194 doubles = 100.0 Mbytes + stack = 13107195 doubles = 100.0 Mbytes + global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) + total = 52428789 doubles = 400.0 Mbytes verify = yes hardfail = no @@ -549,18 +537,6 @@ eof - library name resolved from: environment - library file name is: < - /mscf/scicons/apps/nwchem-6.0.oct19//src/basis/libraries/> - - library name resolved from: environment - library file name is: < - /mscf/scicons/apps/nwchem-6.0.oct19//src/basis/libraries/> - - library name resolved from: environment - library file name is: < - /mscf/scicons/apps/nwchem-6.0.oct19//src/basis/libraries/> - Relativistic calculation using Dyall's modification to the Dirac equation, @@ -597,8 +573,8 @@ eof ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Pb user specified 10 61 8s7p5d1f - O user specified 8 23 4s3p2d + Pb user specified 21 61 8s7p5d1f + O user specified 9 23 4s3p2d Symmetry analysis of basis @@ -611,7 +587,7 @@ eof e 38 - Forming initial guess at 190.3s + Forming initial guess at 20.0s Non-variational initial energy @@ -644,15 +620,15 @@ eof 6 a1 7 a1 8 e 9 e 10 a1 11 e 12 e 13 b1 14 b2 15 a1 16 a1 17 e 18 e 19 a1 20 e - 21 e 22 b2 23 b1 24 a1 25 e + 21 e 22 b1 23 b2 24 a1 25 e 26 e 27 b2 28 b1 29 e 30 e 31 a1 32 a1 33 e 34 e 35 a1 - 36 e 37 e 38 b2 39 b1 40 a1 + 36 e 37 e 38 b1 39 b2 40 a1 41 a1 42 e 43 e 44 a1 45 a1 46 e 47 e 48 a1 49 b2 50 b1 - Starting SCF solution at 190.4s + Starting SCF solution at 20.2s @@ -665,46 +641,43 @@ eof ---------------------------------------------- - #quartets = 1.471D+04 #integrals = 1.452D+06 #direct = 0.0% #cached =100.0% - - - Integral file = ./PbO.aoints.00 + Integral file = ./PbO.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 112916 + Max. records in memory = 34 Max. records in file = 79132 No. of bits per label = 8 No. of bits per value = 64 -File balance: exchanges= 0 moved= 0 time= 0.0 + #quartets = 1.083D+05 #integrals = 1.305D+06 #direct = 0.0% #cached =100.0% iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -20852.2518995650 2.59D+01 1.09D+01 187.7 + 1 -20852.2518905877 2.59D+01 1.09D+01 843.3 Setting level-shift to 137.35 to force positive preconditioner - 2 -20875.8213241803 5.15D+01 2.34D+01 187.9 + 2 -20875.8212506083 5.15D+01 2.34D+01 843.4 Setting level-shift to 118.17 to force positive preconditioner - 3 -20933.1231518955 3.11D+01 1.07D+01 188.2 + 3 -20933.1231214689 3.11D+01 1.07D+01 843.8 Setting level-shift to 11.97 to force positive preconditioner - 4 -20936.7920567965 2.00D+01 6.47D+00 188.4 + 4 -20936.7920530215 2.00D+01 7.10D+00 843.9 Setting level-shift to 7.15 to force positive preconditioner - 5 -20939.8826517144 2.49D+00 7.56D-01 188.5 - 6 -20939.9404332956 2.21D+00 7.53D-01 188.6 - 7 -20940.0514719088 1.42D+00 4.32D-01 188.6 - 8 -20940.0670201567 4.58D-01 1.46D-01 188.7 - 9 -20940.0681921803 3.90D-02 1.01D-02 188.7 - 10 -20940.0682579066 1.25D-03 4.62D-04 188.9 - 11 -20940.0682581325 1.42D-06 5.82D-07 189.0 + 5 -20939.8826549925 2.49D+00 7.56D-01 843.9 + 6 -20939.9404391282 2.21D+00 7.53D-01 844.0 + 7 -20940.0514730018 1.42D+00 4.26D-01 844.1 + 8 -20940.0670206286 4.58D-01 1.48D-01 844.1 + 9 -20940.0681926126 3.90D-02 1.12D-02 844.2 + 10 -20940.0682583361 1.25D-03 4.41D-04 844.3 + 11 -20940.0682585620 1.38D-06 5.55D-07 844.4 Final RHF results ------------------ - Total SCF energy = -20940.068258132470 - One-electron energy = -28677.700104655810 - Two-electron energy = 7554.926438447661 + Total SCF energy = -20940.068258562005 + One-electron energy = -28677.700078035257 + Two-electron energy = 7554.926411397567 Nuclear repulsion energy = 182.705408075685 - Time for solution = 102.2s + Time for solution = 825.7s @@ -722,7 +695,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 e 12 a1 13 b2 14 b1 15 a1 16 a1 17 e 18 e 19 a1 20 e 21 e 22 a1 23 b2 24 b1 25 a1 - 26 a1 27 e 28 e 29 b1 30 b2 + 26 a1 27 e 28 e 29 b2 30 b1 31 e 32 e 33 a1 34 e 35 e 36 a1 37 e 38 e 39 b1 40 b2 41 a1 42 e 43 e 44 a1 45 a1 @@ -787,146 +760,166 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 31 Occ=2.000000D+00 E=-9.869174D+00 Symmetry=e + MO Center= 8.3D-18, 4.7D-18, -1.7D-01, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 55 0.810483 1 Pb f -3 61 0.585762 1 Pb f 3 + 55 0.873126 1 Pb f -3 61 0.487494 1 Pb f 3 Vector 32 Occ=2.000000D+00 E=-9.869174D+00 Symmetry=e + MO Center= 5.4D-18, -1.2D-17, -1.7D-01, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.810483 1 Pb f 3 55 -0.585762 1 Pb f -3 + 61 0.873126 1 Pb f 3 55 -0.487494 1 Pb f -3 Vector 33 Occ=2.000000D+00 E=-7.807024D+00 Symmetry=a1 + MO Center= -1.2D-15, 6.0D-16, -1.6D-01, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.032833 1 Pb pz + 20 1.032812 1 Pb pz Vector 34 Occ=2.000000D+00 E=-7.733732D+00 Symmetry=e + MO Center= 1.0D-16, -1.1D-15, -1.5D-01, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.837057 1 Pb py 18 -0.624332 1 Pb px + 19 1.016912 1 Pb py 18 -0.237371 1 Pb px Vector 35 Occ=2.000000D+00 E=-7.733732D+00 Symmetry=e + MO Center= 1.0D-15, -7.5D-17, -1.5D-01, r^2= 2.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.837057 1 Pb px 19 0.624332 1 Pb py + 18 1.016912 1 Pb px 19 0.237371 1 Pb py Vector 36 Occ=2.000000D+00 E=-5.791533D+00 Symmetry=a1 + MO Center= 7.5D-19, 9.9D-19, 1.5D+00, r^2= 3.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 1.486954 2 O s 64 -0.567058 2 O s + 63 1.486954 2 O s 64 -0.567060 2 O s 68 -0.337894 2 O pz Vector 37 Occ=2.000000D+00 E=-4.945901D+00 Symmetry=e + MO Center= -7.7D-17, 3.6D-17, -1.3D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 1.066931 1 Pb d 1 41 -0.170749 1 Pb d -1 + 43 0.943363 1 Pb d 1 41 0.526841 1 Pb d -1 Vector 38 Occ=2.000000D+00 E=-4.945901D+00 Symmetry=e + MO Center= -5.9D-16, -5.8D-16, -1.3D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.066931 1 Pb d -1 43 0.170749 1 Pb d 1 + 41 0.943363 1 Pb d -1 43 -0.526841 1 Pb d 1 Vector 39 Occ=2.000000D+00 E=-4.830558D+00 Symmetry=b1 + MO Center= 2.4D-17, 2.2D-16, -1.7D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.103726 1 Pb d 2 49 -0.172716 1 Pb d 2 Vector 40 Occ=2.000000D+00 E=-4.830558D+00 Symmetry=b2 + MO Center= 4.4D-16, 3.4D-16, -1.7D-01, r^2= 4.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.103726 1 Pb d -2 45 -0.172716 1 Pb d -2 Vector 41 Occ=0.000000D+00 E=-4.531192D+00 Symmetry=a1 + MO Center= 1.8D-16, -3.5D-16, 1.6D+00, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 1.132384 2 O pz 63 0.634977 2 O s - 71 -0.369920 2 O pz 64 -0.348888 2 O s - 42 -0.318934 1 Pb d 0 8 0.211412 1 Pb s - 6 -0.167952 1 Pb s + 68 1.132383 2 O pz 63 0.634976 2 O s + 71 -0.369921 2 O pz 64 -0.348887 2 O s + 42 -0.318937 1 Pb d 0 8 0.211397 1 Pb s + 6 -0.167945 1 Pb s Vector 42 Occ=0.000000D+00 E=-4.450527D+00 Symmetry=e + MO Center= -6.8D-16, 3.9D-17, 1.7D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 1.290014 2 O py 70 -0.469285 2 O py - 66 -0.382530 2 O px 41 -0.164726 1 Pb d -1 + 67 1.336379 2 O py 70 -0.486152 2 O py + 41 -0.170647 1 Pb d -1 66 0.156710 2 O px Vector 43 Occ=0.000000D+00 E=-4.450527D+00 Symmetry=e + MO Center= 6.6D-16, -7.6D-16, 1.7D+00, r^2= 3.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 1.290014 2 O px 69 -0.469285 2 O px - 67 0.382530 2 O py 43 0.164726 1 Pb d 1 + 66 1.336379 2 O px 69 -0.486152 2 O px + 43 0.170647 1 Pb d 1 67 -0.156710 2 O py - Vector 44 Occ=0.000000D+00 E=-4.266186D+00 Symmetry=a1 + Vector 44 Occ=0.000000D+00 E=-4.266187D+00 Symmetry=a1 + MO Center= -4.4D-16, 2.0D-16, 1.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.003450 1 Pb d 0 68 0.587687 2 O pz - 71 -0.292184 2 O pz + 42 1.003450 1 Pb d 0 68 0.587694 2 O pz + 71 -0.292203 2 O pz - Vector 45 Occ=0.000000D+00 E=-3.541872D+00 Symmetry=a1 + Vector 45 Occ=0.000000D+00 E=-3.541871D+00 Symmetry=a1 + MO Center= 5.0D-15, 1.8D-15, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.779867 1 Pb s 8 -1.095246 1 Pb s - 23 0.870307 1 Pb pz 29 -0.640488 1 Pb pz - 68 0.434056 2 O pz 63 -0.396740 2 O s - 7 0.250407 1 Pb s 5 -0.205158 1 Pb s - 71 -0.196600 2 O pz 42 -0.186648 1 Pb d 0 + 6 1.779867 1 Pb s 8 -1.095216 1 Pb s + 23 0.870327 1 Pb pz 29 -0.640491 1 Pb pz + 68 0.434052 2 O pz 63 -0.396735 2 O s + 7 0.250404 1 Pb s 5 -0.205158 1 Pb s + 71 -0.196586 2 O pz 42 -0.186647 1 Pb d 0 Vector 46 Occ=0.000000D+00 E=-2.980881D+00 Symmetry=e + MO Center= 2.1D-16, -8.4D-15, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.635065 1 Pb px 27 -1.135414 1 Pb px - 22 0.504712 1 Pb py 69 0.407363 2 O px - 66 -0.362074 2 O px 28 -0.350480 1 Pb py - 48 -0.300478 1 Pb d 1 43 0.260458 1 Pb d 1 - 83 0.225533 2 O d 1 24 0.185585 1 Pb px + 22 1.515447 1 Pb py 28 -1.052350 1 Pb py + 21 0.794727 1 Pb px 27 -0.551871 1 Pb px + 70 0.377561 2 O py 67 -0.335585 2 O py + 46 0.278496 1 Pb d -1 41 -0.241403 1 Pb d -1 + 81 -0.209033 2 O d -1 69 0.197999 2 O px Vector 47 Occ=0.000000D+00 E=-2.980881D+00 Symmetry=e + MO Center= -1.5D-15, 2.4D-15, 4.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.635065 1 Pb py 28 -1.135414 1 Pb py - 21 -0.504712 1 Pb px 70 0.407363 2 O py - 67 -0.362074 2 O py 27 0.350480 1 Pb px - 46 0.300478 1 Pb d -1 41 -0.260458 1 Pb d -1 - 81 -0.225533 2 O d -1 25 0.185585 1 Pb py + 21 1.515447 1 Pb px 27 -1.052350 1 Pb px + 22 -0.794727 1 Pb py 28 0.551871 1 Pb py + 69 0.377561 2 O px 66 -0.335585 2 O px + 48 -0.278496 1 Pb d 1 43 0.241403 1 Pb d 1 + 83 0.209033 2 O d 1 70 -0.197999 2 O py - Vector 48 Occ=0.000000D+00 E=-2.937452D+00 Symmetry=a1 + Vector 48 Occ=0.000000D+00 E=-2.937451D+00 Symmetry=a1 + MO Center= -7.5D-15, -5.9D-16, -3.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.807740 1 Pb pz 6 -1.135571 1 Pb s - 29 -1.109602 1 Pb pz 8 0.973729 1 Pb s - 63 -0.637881 2 O s 64 0.442973 2 O s - 68 0.377188 2 O pz 7 -0.314570 1 Pb s - 71 -0.308897 2 O pz 26 0.208278 1 Pb pz + 23 1.807812 1 Pb pz 6 -1.135577 1 Pb s + 29 -1.109615 1 Pb pz 8 0.973826 1 Pb s + 63 -0.637872 2 O s 64 0.442956 2 O s + 68 0.377176 2 O pz 7 -0.314578 1 Pb s + 71 -0.308856 2 O pz 26 0.208274 1 Pb pz Vector 49 Occ=0.000000D+00 E=-2.530681D+00 Symmetry=e + MO Center= -9.1D-16, 2.6D-15, 4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.551216 1 Pb py 28 -1.016407 1 Pb py - 70 -0.944833 2 O py 67 0.590333 2 O py - 21 -0.477454 1 Pb px 81 0.474785 2 O d -1 - 27 0.312843 1 Pb px 69 0.290813 2 O px - 41 0.255474 1 Pb d -1 46 -0.244317 1 Pb d -1 + 22 1.622720 1 Pb py 28 -1.063258 1 Pb py + 70 -0.988385 2 O py 67 0.617544 2 O py + 81 0.496671 2 O d -1 41 0.267250 1 Pb d -1 + 46 -0.255579 1 Pb d -1 25 0.177778 1 Pb py Vector 50 Occ=0.000000D+00 E=-2.530681D+00 Symmetry=e + MO Center= 5.9D-16, 4.5D-17, 4.9D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.551216 1 Pb px 27 -1.016407 1 Pb px - 69 -0.944833 2 O px 66 0.590333 2 O px - 22 0.477454 1 Pb py 83 -0.474785 2 O d 1 - 28 -0.312843 1 Pb py 70 -0.290813 2 O py - 43 -0.255474 1 Pb d 1 48 0.244317 1 Pb d 1 + 21 1.622720 1 Pb px 27 -1.063258 1 Pb px + 69 -0.988385 2 O px 66 0.617544 2 O px + 83 -0.496671 2 O d 1 43 -0.267250 1 Pb d 1 + 48 0.255579 1 Pb d 1 24 0.177778 1 Pb px Vector 51 Occ=0.000000D+00 E=-2.493485D+00 Symmetry=a1 + MO Center= 6.8D-15, -2.4D-15, 1.6D+00, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 1.018941 2 O s 64 -0.778134 2 O s - 8 -0.677707 1 Pb s 82 0.544834 2 O d 0 - 6 0.413440 1 Pb s 71 -0.377797 2 O pz - 65 -0.305098 2 O s 52 -0.291029 1 Pb d 0 - 20 -0.288491 1 Pb pz 7 0.263671 1 Pb s + 63 1.018952 2 O s 64 -0.778147 2 O s + 8 -0.677661 1 Pb s 82 0.544827 2 O d 0 + 6 0.413435 1 Pb s 71 -0.377778 2 O pz + 65 -0.305135 2 O s 52 -0.291020 1 Pb d 0 + 20 -0.288489 1 Pb pz 7 0.263666 1 Pb s Vector 52 Occ=0.000000D+00 E=-2.409077D+00 Symmetry=b1 + MO Center= -6.8D-16, 2.5D-15, 1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 84 0.737147 2 O d 2 49 0.259690 1 Pb d 2 @@ -934,6 +927,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 79 0.198142 2 O d 2 Vector 53 Occ=0.000000D+00 E=-2.409077D+00 Symmetry=b2 + MO Center= -1.5D-15, -1.8D-15, 1.4D+00, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 80 0.737147 2 O d -2 45 0.259690 1 Pb d -2 @@ -941,263 +935,292 @@ File balance: exchanges= 0 moved= 0 time= 0.0 75 0.198142 2 O d -2 Vector 54 Occ=0.000000D+00 E=-2.262509D+00 Symmetry=e + MO Center= -8.3D-16, 1.6D-15, 2.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.785215 2 O py 69 -0.527005 2 O px - 67 -0.485954 2 O py 81 0.441776 2 O d -1 - 66 0.326153 2 O px 83 0.296502 2 O d 1 - 46 -0.244478 1 Pb d -1 76 0.176698 2 O d -1 - 48 -0.164084 1 Pb d 1 + 69 0.897191 2 O px 66 -0.555254 2 O px + 83 -0.504775 2 O d 1 70 -0.298907 2 O py + 48 0.279342 1 Pb d 1 78 -0.201896 2 O d 1 + 67 0.184988 2 O py 81 -0.168170 2 O d -1 + 72 0.157587 2 O px Vector 55 Occ=0.000000D+00 E=-2.262509D+00 Symmetry=e + MO Center= -2.4D-16, 6.8D-16, 2.1D+00, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.785215 2 O px 70 0.527005 2 O py - 66 -0.485954 2 O px 83 -0.441776 2 O d 1 - 67 -0.326153 2 O py 81 0.296502 2 O d -1 - 48 0.244478 1 Pb d 1 78 -0.176698 2 O d 1 - 46 -0.164084 1 Pb d -1 + 70 0.897191 2 O py 67 -0.555254 2 O py + 81 0.504775 2 O d -1 69 0.298907 2 O px + 46 -0.279342 1 Pb d -1 76 0.201896 2 O d -1 + 66 -0.184988 2 O px 83 -0.168170 2 O d 1 + 73 0.157587 2 O py - Vector 56 Occ=0.000000D+00 E=-2.236730D+00 Symmetry=a1 + Vector 56 Occ=0.000000D+00 E=-2.236727D+00 Symmetry=a1 + MO Center= 1.1D-14, -1.1D-15, 1.5D+00, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.467137 1 Pb s 63 1.200572 2 O s - 64 -1.196181 2 O s 65 -0.870401 2 O s - 6 -0.681346 1 Pb s 47 -0.543609 1 Pb d 0 - 23 0.525221 1 Pb pz 71 -0.459637 2 O pz - 42 0.405427 1 Pb d 0 82 -0.344677 2 O d 0 + 8 1.467161 1 Pb s 63 1.200548 2 O s + 64 -1.196153 2 O s 65 -0.870386 2 O s + 6 -0.681393 1 Pb s 47 -0.543603 1 Pb d 0 + 23 0.525150 1 Pb pz 71 -0.459693 2 O pz + 42 0.405414 1 Pb d 0 82 -0.344668 2 O d 0 - Vector 57 Occ=0.000000D+00 E=-2.201879D+00 Symmetry=a1 + Vector 57 Occ=0.000000D+00 E=-2.201882D+00 Symmetry=a1 + MO Center= 1.6D-15, 2.2D-15, 7.7D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 1.357927 2 O pz 23 1.211239 1 Pb pz - 68 -0.778373 2 O pz 29 -0.659512 1 Pb pz - 42 0.469991 1 Pb d 0 47 -0.429807 1 Pb d 0 - 64 -0.373769 2 O s 8 0.323320 1 Pb s - 63 0.311623 2 O s 6 0.254323 1 Pb s + 71 1.357930 2 O pz 23 1.211260 1 Pb pz + 68 -0.778372 2 O pz 29 -0.659492 1 Pb pz + 42 0.470005 1 Pb d 0 47 -0.429833 1 Pb d 0 + 64 -0.373809 2 O s 8 0.323449 1 Pb s + 63 0.311657 2 O s 6 0.254266 1 Pb s - Vector 58 Occ=0.000000D+00 E=-2.157868D+00 Symmetry=b2 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.595871 1 Pb d -2 50 0.553652 1 Pb d -2 - 40 -0.503001 1 Pb d -2 80 -0.450156 2 O d -2 - - Vector 59 Occ=0.000000D+00 E=-2.157868D+00 Symmetry=b1 + Vector 58 Occ=0.000000D+00 E=-2.157868D+00 Symmetry=b1 + MO Center= -7.7D-16, 1.8D-17, 2.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.595871 1 Pb d 2 54 0.553652 1 Pb d 2 44 -0.503001 1 Pb d 2 84 -0.450156 2 O d 2 - Vector 60 Occ=0.000000D+00 E=-2.014291D+00 Symmetry=e + Vector 59 Occ=0.000000D+00 E=-2.157868D+00 Symmetry=b2 + MO Center= 9.1D-16, -8.5D-16, 2.0D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 69 0.909581 2 O px 53 0.793663 1 Pb d 1 - 83 0.571425 2 O d 1 48 0.546306 1 Pb d 1 - 21 -0.429828 1 Pb px 43 -0.421451 1 Pb d 1 - 66 -0.369666 2 O px 70 0.363967 2 O py - 51 -0.317583 1 Pb d -1 81 -0.228654 2 O d -1 + 45 0.595871 1 Pb d -2 50 0.553652 1 Pb d -2 + 40 -0.503001 1 Pb d -2 80 -0.450156 2 O d -2 + + Vector 60 Occ=0.000000D+00 E=-2.014291D+00 Symmetry=e + MO Center= 5.7D-16, 6.7D-17, -1.5D-01, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.979578 2 O px 53 0.854740 1 Pb d 1 + 83 0.615399 2 O d 1 48 0.588347 1 Pb d 1 + 21 -0.462905 1 Pb px 43 -0.453883 1 Pb d 1 + 66 -0.398113 2 O px 27 0.211369 1 Pb px + 18 -0.207716 1 Pb px Vector 61 Occ=0.000000D+00 E=-2.014291D+00 Symmetry=e + MO Center= -2.4D-17, 1.0D-15, -1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 0.909581 2 O py 51 -0.793663 1 Pb d -1 - 81 -0.571425 2 O d -1 46 -0.546306 1 Pb d -1 - 22 -0.429828 1 Pb py 41 0.421451 1 Pb d -1 - 67 -0.369666 2 O py 69 -0.363967 2 O px - 53 -0.317583 1 Pb d 1 83 -0.228654 2 O d 1 + 70 0.979578 2 O py 51 -0.854740 1 Pb d -1 + 81 -0.615399 2 O d -1 46 -0.588347 1 Pb d -1 + 22 -0.462905 1 Pb py 41 0.453883 1 Pb d -1 + 67 -0.398113 2 O py 28 0.211369 1 Pb py + 19 -0.207716 1 Pb py Vector 62 Occ=0.000000D+00 E=-1.980633D+00 Symmetry=a1 + MO Center= 3.4D-15, -4.0D-15, 9.2D-02, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 3.973302 1 Pb s 6 -3.343456 1 Pb s - 23 -1.390222 1 Pb pz 5 1.291423 1 Pb s - 29 1.283465 1 Pb pz 71 -0.669264 2 O pz - 82 0.650476 2 O d 0 20 -0.400976 1 Pb pz - 7 -0.397366 1 Pb s 4 0.290078 1 Pb s + 8 3.973225 1 Pb s 6 -3.343446 1 Pb s + 23 -1.390289 1 Pb pz 5 1.291418 1 Pb s + 29 1.283485 1 Pb pz 71 -0.669300 2 O pz + 82 0.650491 2 O d 0 20 -0.401008 1 Pb pz + 7 -0.397361 1 Pb s 4 0.290077 1 Pb s Vector 63 Occ=0.000000D+00 E=-1.763660D+00 Symmetry=e + MO Center= -1.1D-14, 2.8D-15, 3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.968465 1 Pb py 22 -1.341560 1 Pb py - 46 -0.784321 1 Pb d -1 27 0.747882 1 Pb px - 51 0.697236 1 Pb d -1 70 -0.617014 2 O py - 21 -0.509701 1 Pb px 48 0.297988 1 Pb d 1 - 25 -0.291655 1 Pb py 53 -0.264902 1 Pb d 1 + 27 2.097965 1 Pb px 21 -1.429817 1 Pb px + 48 0.835920 1 Pb d 1 53 -0.743105 1 Pb d 1 + 69 -0.657606 2 O px 24 -0.310842 1 Pb px + 66 0.274989 2 O px 43 -0.232368 1 Pb d 1 + 28 -0.180904 1 Pb py 72 0.158354 2 O px Vector 64 Occ=0.000000D+00 E=-1.763660D+00 Symmetry=e + MO Center= 1.3D-14, -1.6D-14, 3.8D-01, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.968465 1 Pb px 21 -1.341560 1 Pb px - 48 0.784321 1 Pb d 1 28 -0.747882 1 Pb py - 53 -0.697236 1 Pb d 1 69 -0.617014 2 O px - 22 0.509701 1 Pb py 46 0.297988 1 Pb d -1 - 24 -0.291655 1 Pb px 51 -0.264902 1 Pb d -1 + 28 2.097965 1 Pb py 22 -1.429817 1 Pb py + 46 -0.835920 1 Pb d -1 51 0.743105 1 Pb d -1 + 70 -0.657606 2 O py 25 -0.310842 1 Pb py + 67 0.274989 2 O py 41 0.232368 1 Pb d -1 + 27 0.180904 1 Pb px 73 0.158354 2 O py - Vector 65 Occ=0.000000D+00 E=-1.665682D+00 Symmetry=a1 + Vector 65 Occ=0.000000D+00 E=-1.665696D+00 Symmetry=a1 + MO Center= 1.7D-15, 1.2D-15, -3.1D-01, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 4.573038 1 Pb pz 8 3.962507 1 Pb s - 65 -2.913908 2 O s 29 -2.614915 1 Pb pz - 71 2.275736 2 O pz 64 -1.474138 2 O s - 52 1.305183 1 Pb d 0 20 1.242036 1 Pb pz - 74 1.002903 2 O pz 63 0.799607 2 O s + 23 4.573159 1 Pb pz 8 3.962767 1 Pb s + 65 -2.914086 2 O s 29 -2.614843 1 Pb pz + 71 2.275853 2 O pz 64 -1.474386 2 O s + 52 1.305227 1 Pb d 0 20 1.242089 1 Pb pz + 74 1.002959 2 O pz 63 0.799763 2 O s - Vector 66 Occ=0.000000D+00 E=-1.602744D+00 Symmetry=a1 + Vector 66 Occ=0.000000D+00 E=-1.602746D+00 Symmetry=a1 + MO Center= -7.6D-15, -5.1D-15, 3.7D-01, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 4.192229 2 O s 63 -2.483983 2 O s - 71 -1.610718 2 O pz 23 -1.503076 1 Pb pz - 52 -1.248593 1 Pb d 0 8 -1.105107 1 Pb s - 20 -0.687760 1 Pb pz 62 -0.618662 2 O s - 65 0.464831 2 O s 74 0.406816 2 O pz + 64 4.192142 2 O s 63 -2.483939 2 O s + 71 -1.610589 2 O pz 23 -1.502809 1 Pb pz + 52 -1.248494 1 Pb d 0 8 -1.104887 1 Pb s + 20 -0.687686 1 Pb pz 62 -0.618650 2 O s + 65 0.464665 2 O s 74 0.406872 2 O pz Vector 67 Occ=0.000000D+00 E=-1.509446D+00 Symmetry=e + MO Center= -2.3D-15, -1.1D-15, 9.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.629059 1 Pb py 73 -1.314845 2 O py - 70 0.736888 2 O py 22 -0.716970 1 Pb py - 46 0.700012 1 Pb d -1 27 -0.697015 1 Pb px - 72 0.562574 2 O px 69 -0.315287 2 O px - 51 -0.314275 1 Pb d -1 21 0.306765 1 Pb px + 27 1.761984 1 Pb px 72 -1.422131 2 O px + 69 0.797015 2 O px 21 -0.775472 1 Pb px + 48 -0.757130 1 Pb d 1 53 0.339919 1 Pb d 1 + 66 -0.315411 2 O px 43 0.256822 1 Pb d 1 + 24 -0.216070 1 Pb px 83 -0.195257 2 O d 1 Vector 68 Occ=0.000000D+00 E=-1.509446D+00 Symmetry=e + MO Center= -5.0D-15, 1.1D-14, 9.3D-01, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.629059 1 Pb px 72 -1.314845 2 O px - 69 0.736888 2 O px 21 -0.716970 1 Pb px - 48 -0.700012 1 Pb d 1 28 0.697015 1 Pb py - 73 -0.562574 2 O py 70 0.315287 2 O py - 53 0.314275 1 Pb d 1 22 -0.306765 1 Pb py + 28 1.761984 1 Pb py 73 -1.422131 2 O py + 70 0.797015 2 O py 22 -0.775472 1 Pb py + 46 0.757130 1 Pb d -1 51 -0.339919 1 Pb d -1 + 67 -0.315411 2 O py 41 -0.256822 1 Pb d -1 + 25 -0.216070 1 Pb py 81 0.195257 2 O d -1 Vector 69 Occ=0.000000D+00 E=-1.452353D+00 Symmetry=a1 + MO Center= 4.6D-16, -2.9D-16, 2.3D+00, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 2.303477 2 O s 65 -1.861132 2 O s - 63 -1.540274 2 O s 71 1.020449 2 O pz - 29 0.805666 1 Pb pz 8 0.805664 1 Pb s - 74 -0.611062 2 O pz 47 0.553158 1 Pb d 0 - 62 -0.368075 2 O s 68 -0.338156 2 O pz + 64 2.303475 2 O s 65 -1.861064 2 O s + 63 -1.540272 2 O s 71 1.020443 2 O pz + 8 0.805579 1 Pb s 29 0.805628 1 Pb pz + 74 -0.611092 2 O pz 47 0.553174 1 Pb d 0 + 62 -0.368074 2 O s 68 -0.338155 2 O pz - Vector 70 Occ=0.000000D+00 E=-1.376338D+00 Symmetry=b2 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 2.748013 1 Pb d -2 50 -2.310733 1 Pb d -2 - 40 -0.752030 1 Pb d -2 - - Vector 71 Occ=0.000000D+00 E=-1.376338D+00 Symmetry=b1 + Vector 70 Occ=0.000000D+00 E=-1.376338D+00 Symmetry=b1 + MO Center= -1.8D-15, 3.6D-15, -1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 2.748013 1 Pb d 2 54 -2.310733 1 Pb d 2 44 -0.752030 1 Pb d 2 - Vector 72 Occ=0.000000D+00 E=-1.343988D+00 Symmetry=e + Vector 71 Occ=0.000000D+00 E=-1.376338D+00 Symmetry=b2 + MO Center= -2.1D-15, -2.5D-16, -1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 2.694405 1 Pb d -1 51 -2.559643 1 Pb d -1 - 73 1.014961 2 O py 41 -0.669201 1 Pb d -1 - 28 -0.353482 1 Pb py 48 0.280316 1 Pb d 1 - 53 -0.266296 1 Pb d 1 70 -0.192871 2 O py + 45 2.748013 1 Pb d -2 50 -2.310733 1 Pb d -2 + 40 -0.752030 1 Pb d -2 + + Vector 72 Occ=0.000000D+00 E=-1.343988D+00 Symmetry=e + MO Center= -2.3D-15, 6.8D-15, 4.1D-01, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 2.513450 1 Pb d -1 51 -2.387739 1 Pb d -1 + 48 1.010427 1 Pb d 1 53 -0.959889 1 Pb d 1 + 73 0.946797 2 O py 41 -0.624257 1 Pb d -1 + 72 -0.380620 2 O px 28 -0.329743 1 Pb py + 43 -0.250956 1 Pb d 1 70 -0.179918 2 O py Vector 73 Occ=0.000000D+00 E=-1.343988D+00 Symmetry=e + MO Center= 2.4D-15, 2.4D-15, 4.1D-01, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 2.694405 1 Pb d 1 53 -2.559643 1 Pb d 1 - 72 -1.014961 2 O px 43 -0.669201 1 Pb d 1 - 27 0.353482 1 Pb px 46 -0.280316 1 Pb d -1 - 51 0.266296 1 Pb d -1 69 0.192871 2 O px + 48 2.513450 1 Pb d 1 53 -2.387739 1 Pb d 1 + 46 -1.010427 1 Pb d -1 51 0.959889 1 Pb d -1 + 72 -0.946797 2 O px 43 -0.624257 1 Pb d 1 + 73 -0.380620 2 O py 27 0.329743 1 Pb px + 41 0.250956 1 Pb d -1 69 0.179918 2 O px - Vector 74 Occ=0.000000D+00 E=-1.310209D+00 Symmetry=a1 + Vector 74 Occ=0.000000D+00 E=-1.310210D+00 Symmetry=a1 + MO Center= 1.4D-15, -1.3D-15, 6.2D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 7.411048 1 Pb s 65 -5.790189 2 O s - 74 3.024407 2 O pz 29 1.809333 1 Pb pz - 23 1.714479 1 Pb pz 6 -1.680947 1 Pb s - 47 0.971060 1 Pb d 0 71 0.801063 2 O pz - 20 0.729886 1 Pb pz 5 0.628129 1 Pb s + 8 7.410712 1 Pb s 65 -5.789992 2 O s + 74 3.024328 2 O pz 29 1.809327 1 Pb pz + 23 1.714349 1 Pb pz 6 -1.680802 1 Pb s + 47 0.971205 1 Pb d 0 71 0.801027 2 O pz + 20 0.729806 1 Pb pz 5 0.627988 1 Pb s - Vector 75 Occ=0.000000D+00 E=-1.142750D+00 Symmetry=a1 + Vector 75 Occ=0.000000D+00 E=-1.142759D+00 Symmetry=a1 + MO Center= 3.3D-15, -1.6D-15, -5.3D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 4.138406 1 Pb s 47 -3.490031 1 Pb d 0 - 29 3.320412 1 Pb pz 52 3.085790 1 Pb d 0 - 65 -2.556722 2 O s 6 -2.349886 1 Pb s - 23 -2.006783 1 Pb pz 64 1.289516 2 O s - 63 -1.064772 2 O s 5 0.837373 1 Pb s + 8 4.138690 1 Pb s 47 -3.489990 1 Pb d 0 + 29 3.320499 1 Pb pz 52 3.085809 1 Pb d 0 + 65 -2.556951 2 O s 6 -2.349949 1 Pb s + 23 -2.006726 1 Pb pz 64 1.289521 2 O s + 63 -1.064774 2 O s 5 0.837392 1 Pb s - Vector 76 Occ=0.000000D+00 E=-6.265899D-01 Symmetry=b1 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 79 1.141323 2 O d 2 84 -0.823920 2 O d 2 - 54 0.314523 1 Pb d 2 49 -0.214356 1 Pb d 2 - - Vector 77 Occ=0.000000D+00 E=-6.265899D-01 Symmetry=b2 + Vector 76 Occ=0.000000D+00 E=-6.265897D-01 Symmetry=b2 + MO Center= 1.7D-16, 9.1D-16, 1.7D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 1.141323 2 O d -2 80 -0.823920 2 O d -2 - 50 0.314523 1 Pb d -2 45 -0.214356 1 Pb d -2 + 50 0.314523 1 Pb d -2 45 -0.214355 1 Pb d -2 - Vector 78 Occ=0.000000D+00 E=-5.375497D-01 Symmetry=e + Vector 77 Occ=0.000000D+00 E=-6.265897D-01 Symmetry=b1 + MO Center= -2.1D-16, 4.4D-16, 1.7D+00, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.959643 2 O d -1 81 -0.879248 2 O d -1 - 78 0.648450 2 O d 1 83 -0.594125 2 O d 1 - 51 -0.451240 1 Pb d -1 22 -0.382962 1 Pb py - 73 0.333643 2 O py 53 -0.304912 1 Pb d 1 - 21 0.258775 1 Pb px 72 -0.225450 2 O px + 79 1.141323 2 O d 2 84 -0.823920 2 O d 2 + 54 0.314523 1 Pb d 2 49 -0.214355 1 Pb d 2 - Vector 79 Occ=0.000000D+00 E=-5.375497D-01 Symmetry=e + Vector 78 Occ=0.000000D+00 E=-5.375495D-01 Symmetry=e + MO Center= 8.0D-16, 1.0D-16, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.959643 2 O d 1 83 -0.879248 2 O d 1 - 76 -0.648450 2 O d -1 81 0.594125 2 O d -1 - 53 -0.451240 1 Pb d 1 21 0.382962 1 Pb px - 72 -0.333643 2 O px 51 0.304912 1 Pb d -1 - 22 0.258775 1 Pb py 73 -0.225450 2 O py + 76 1.124485 2 O d -1 81 -1.030279 2 O d -1 + 51 -0.528751 1 Pb d -1 22 -0.448744 1 Pb py + 73 0.390954 2 O py 78 -0.277377 2 O d 1 + 83 0.254139 2 O d 1 19 -0.168836 1 Pb py - Vector 80 Occ=0.000000D+00 E=-4.420991D-01 Symmetry=a1 + Vector 79 Occ=0.000000D+00 E=-5.375495D-01 Symmetry=e + MO Center= -2.2D-15, 1.1D-15, 1.7D+00, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.024844 1 Pb pz 65 -1.902183 2 O s - 20 1.746311 1 Pb pz 29 -1.672615 1 Pb pz - 5 -1.591869 1 Pb s 82 -1.490008 2 O d 0 - 7 -1.407159 1 Pb s 6 1.222060 1 Pb s - 8 1.149599 1 Pb s 77 1.125879 2 O d 0 + 78 1.124485 2 O d 1 83 -1.030279 2 O d 1 + 53 -0.528751 1 Pb d 1 21 0.448744 1 Pb px + 72 -0.390954 2 O px 76 0.277377 2 O d -1 + 81 -0.254139 2 O d -1 18 0.168836 1 Pb px - Vector 81 Occ=0.000000D+00 E= 6.728570D-02 Symmetry=a1 + Vector 80 Occ=0.000000D+00 E=-4.420998D-01 Symmetry=a1 + MO Center= -1.7D-15, 6.9D-17, 1.8D+00, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 4.214013 1 Pb pz 20 -4.180472 1 Pb pz - 23 -2.817496 1 Pb pz 29 2.313316 1 Pb pz - 7 2.053456 1 Pb s 5 1.789266 1 Pb s - 17 -1.483386 1 Pb pz 4 1.201251 1 Pb s - 64 0.775197 2 O s 6 -0.706338 1 Pb s + 23 3.024803 1 Pb pz 65 -1.902181 2 O s + 20 1.746302 1 Pb pz 29 -1.672578 1 Pb pz + 5 -1.591966 1 Pb s 82 -1.489997 2 O d 0 + 7 -1.407277 1 Pb s 6 1.222081 1 Pb s + 8 1.149575 1 Pb s 74 1.123100 2 O pz - Vector 82 Occ=0.000000D+00 E= 7.880104D-02 Symmetry=e + Vector 81 Occ=0.000000D+00 E= 6.729634D-02 Symmetry=a1 + MO Center= 1.1D-15, -4.2D-16, 1.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.624429 1 Pb py 19 -3.514099 1 Pb py - 24 -2.107636 1 Pb px 18 2.043479 1 Pb px - 22 -1.991872 1 Pb py 28 1.828714 1 Pb py - 16 -1.269152 1 Pb py 21 1.158291 1 Pb px - 27 -1.063413 1 Pb px 15 0.738023 1 Pb px + 26 -4.213998 1 Pb pz 20 4.180469 1 Pb pz + 23 2.817530 1 Pb pz 29 -2.313298 1 Pb pz + 7 -2.053680 1 Pb s 5 -1.789447 1 Pb s + 17 1.483382 1 Pb pz 4 -1.201378 1 Pb s + 64 -0.775215 2 O s 6 0.706383 1 Pb s - Vector 83 Occ=0.000000D+00 E= 7.880104D-02 Symmetry=e + Vector 82 Occ=0.000000D+00 E= 7.880105D-02 Symmetry=e + MO Center= -3.7D-15, 2.5D-16, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.624429 1 Pb px 18 -3.514099 1 Pb px - 25 2.107636 1 Pb py 19 -2.043479 1 Pb py - 21 -1.991872 1 Pb px 27 1.828714 1 Pb px - 15 -1.269152 1 Pb px 22 -1.158291 1 Pb py - 28 1.063413 1 Pb py 16 -0.738023 1 Pb py + 24 -4.190160 1 Pb px 18 4.062609 1 Pb px + 21 2.302780 1 Pb px 27 -2.114155 1 Pb px + 15 1.467252 1 Pb px 12 0.270687 1 Pb px + 72 0.167745 2 O px - Vector 84 Occ=0.000000D+00 E= 4.655384D-01 Symmetry=a1 + Vector 83 Occ=0.000000D+00 E= 7.880105D-02 Symmetry=e + MO Center= -2.5D-16, 4.3D-16, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 10.146542 1 Pb s 5 9.752374 1 Pb s - 4 6.264184 1 Pb s 8 6.066933 1 Pb s - 6 -4.728398 1 Pb s 3 -2.531390 1 Pb s - 65 -2.162439 2 O s 29 1.278831 1 Pb pz - 64 0.915557 2 O s 74 0.912599 2 O pz + 25 -4.190160 1 Pb py 19 4.062609 1 Pb py + 22 2.302780 1 Pb py 28 -2.114155 1 Pb py + 16 1.467252 1 Pb py 13 0.270687 1 Pb py + 73 0.167745 2 O py + + Vector 84 Occ=0.000000D+00 E= 4.655496D-01 Symmetry=a1 + MO Center= 2.2D-16, 1.4D-16, -2.3D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 10.146473 1 Pb s 5 9.752332 1 Pb s + 4 6.264150 1 Pb s 8 6.067072 1 Pb s + 6 -4.728406 1 Pb s 3 -2.531376 1 Pb s + 65 -2.162555 2 O s 29 1.278794 1 Pb pz + 64 0.915540 2 O s 74 0.912663 2 O pz center of mass @@ -1215,13 +1238,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Pb 82 75.82 10.07 -0.08 -0.02 24.22 -0.30 0.04 28.66 -0.72 -0.06 14.00 - 2 O 8 4.18 4.77 -0.92 0.03 0.29 -0.04 0.00 0.00 0.03 + 1 Pb 82 75.82 2.00 2.00 2.00 1.99 2.07 0.01 -0.08 -0.02 6.00 6.00 5.99 6.25 -0.02 -0.30 0.04 10.00 10.00 8.66 -0.72 -0.06 14.00 + 2 O 8 4.18 2.00 2.78 -0.92 0.03 0.29 -0.04 0.00 0.00 0.03 - Parallel integral file used 46 records with 0 large values + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 10.000000 0.000000 90.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 11.327172 0.000000 0.000000 + + 2 2 0 0 -10.470064 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -10.470064 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 37.470207 0.000000 93.965018 - Task times cpu: 187.1s wall: 408.2s + Parallel integral file used 30 records with 0 large values + + + Task times cpu: 845.4s wall: 848.1s NWChem Input Module @@ -1253,8 +1295,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Pb user specified 10 61 8s7p5d1f - O user specified 8 23 4s3p2d + Pb user specified 21 61 8s7p5d1f + O user specified 9 23 4s3p2d Symmetry analysis of basis @@ -1267,7 +1309,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 e 38 - Forming initial guess at 597.1s + Forming initial guess at 865.9s Loading old vectors from job with title : @@ -1289,7 +1331,7 @@ PbO relativistic calculations 11 e 12 a1 13 b2 14 b1 15 a1 16 a1 17 e 18 e 19 a1 20 e 21 e 22 a1 23 b2 24 b1 25 a1 - 26 a1 27 e 28 e 29 b1 30 b2 + 26 a1 27 e 28 e 29 b2 30 b1 31 e 32 e 33 a1 34 e 35 e 36 a1 37 e 38 e 39 b1 40 b2 41 a1 42 e 43 e 44 a1 45 a1 @@ -1297,7 +1339,7 @@ PbO relativistic calculations 51 a1 52 b1 53 b2 54 e 55 e - Starting SCF solution at 597.2s + Starting SCF solution at 865.9s @@ -1318,39 +1360,36 @@ PbO relativistic calculations ---------------------------------------------- - #quartets = 1.471D+04 #integrals = 1.455D+06 #direct = 0.0% #cached =100.0% - - - Integral file = ./PbO.aoints.00 + Integral file = ./PbO.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 112916 + Max. records in memory = 34 Max. records in file = 79107 No. of bits per label = 8 No. of bits per value = 64 -File balance: exchanges= 0 moved= 0 time= 0.0 + #quartets = 1.083D+05 #integrals = 1.308D+06 #direct = 0.0% #cached =100.0% iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -20957.2026766133 8.69D+00 2.34D+00 376.3 + 1 -20957.2026776873 8.69D+00 2.34D+00 1675.5 Setting level-shift to 9.28 to force positive preconditioner - 2 -20961.7237402260 3.17D+00 1.16D+00 376.4 - 3 -20962.2392594039 2.85D-01 1.14D-01 376.6 - 4 -20962.2505306267 2.19D-02 7.91D-03 376.8 - 5 -20962.2505850590 1.73D-04 4.10D-05 377.0 - 6 -20962.2505850621 1.67D-08 1.28D-08 377.2 - 7 -20962.2505850621 9.48D-12 2.51D-12 377.4 + 2 -20961.7237360464 3.17D+00 1.16D+00 1675.6 + 3 -20962.2392559227 2.85D-01 1.14D-01 1675.7 + 4 -20962.2505288124 2.19D-02 7.91D-03 1675.9 + 5 -20962.2505832486 1.73D-04 4.08D-05 1676.1 + 6 -20962.2505832517 7.44D-09 2.18D-09 1676.4 + 7 -20962.2505832517 2.13D-11 1.21D-11 1676.6 Final RHF results ------------------ - Total SCF energy = -20962.250585062110 - One-electron energy = -29043.804259913440 - Two-electron energy = 7898.848266775643 + Total SCF energy = -20962.250583251651 + One-electron energy = -29043.804243148112 + Two-electron energy = 7898.848251820775 Nuclear repulsion energy = 182.705408075685 - Time for solution = 102.4s + Time for solution = 813.8s @@ -1368,12 +1407,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 11 b1 12 e 13 e 14 a1 15 a1 16 e 17 e 18 a1 19 a1 20 b2 21 b1 22 e 23 e 24 a1 25 a1 - 26 e 27 e 28 b1 29 b2 30 e + 26 e 27 e 28 b2 29 b1 30 e 31 e 32 a1 33 e 34 e 35 a1 - 36 a1 37 b2 38 b1 39 e 40 e + 36 a1 37 b1 38 b2 39 e 40 e 41 a1 42 a1 43 e 44 e 45 a1 46 e 47 e 48 a1 49 a1 50 e - 51 e 52 a1 53 e 54 e 55 b2 + 51 e 52 a1 53 e 54 e 55 b1 Final eigenvalues ----------------- @@ -1439,166 +1478,181 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------- Vector 36 Occ=2.000000D+00 E=-1.219060D+00 Symmetry=a1 + MO Center= -9.9D-16, 1.7D-16, 1.0D+00, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 63 0.709705 2 O s 42 0.527297 1 Pb d 0 + 63 0.709701 2 O s 42 0.527300 1 Pb d 0 - Vector 37 Occ=2.000000D+00 E=-1.115087D+00 Symmetry=b2 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 40 1.000548 1 Pb d -2 - - Vector 38 Occ=2.000000D+00 E=-1.115087D+00 Symmetry=b1 + Vector 37 Occ=2.000000D+00 E=-1.115087D+00 Symmetry=b1 + MO Center= -6.8D-17, 2.3D-16, -1.7D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.000548 1 Pb d 2 - Vector 39 Occ=2.000000D+00 E=-1.103378D+00 Symmetry=e + Vector 38 Occ=2.000000D+00 E=-1.115087D+00 Symmetry=b2 + MO Center= 4.6D-16, 2.6D-16, -1.7D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.967196 1 Pb d -1 43 0.243235 1 Pb d 1 + 40 1.000548 1 Pb d -2 + + Vector 39 Occ=2.000000D+00 E=-1.103378D+00 Symmetry=e + MO Center= -9.0D-17, 3.3D-16, -1.7D-01, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.862764 1 Pb d -1 43 0.500269 1 Pb d 1 Vector 40 Occ=2.000000D+00 E=-1.103378D+00 Symmetry=e + MO Center= 2.1D-16, 1.3D-16, -1.7D-01, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.967196 1 Pb d 1 41 -0.243235 1 Pb d -1 + 43 0.862764 1 Pb d 1 41 -0.500269 1 Pb d -1 Vector 41 Occ=2.000000D+00 E=-1.047972D+00 Symmetry=a1 + MO Center= 1.8D-16, 3.2D-16, 4.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.838520 1 Pb d 0 63 -0.525849 2 O s + 42 0.838520 1 Pb d 0 63 -0.525856 2 O s Vector 42 Occ=2.000000D+00 E=-5.964231D-01 Symmetry=a1 + MO Center= 4.5D-15, 1.3D-15, 2.7D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.929606 1 Pb s 68 -0.380150 2 O pz - 63 -0.265383 2 O s + 6 0.929607 1 Pb s 68 -0.380150 2 O pz + 63 -0.265381 2 O s - Vector 43 Occ=2.000000D+00 E=-3.857250D-01 Symmetry=e + Vector 43 Occ=2.000000D+00 E=-3.857251D-01 Symmetry=e + MO Center= -2.2D-16, -2.2D-16, 1.5D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.774771 2 O py 22 0.345869 1 Pb py - 66 -0.226827 2 O px + 67 0.807291 2 O py 22 0.360386 1 Pb py - Vector 44 Occ=2.000000D+00 E=-3.857250D-01 Symmetry=e + Vector 44 Occ=2.000000D+00 E=-3.857251D-01 Symmetry=e + MO Center= -1.7D-16, -2.2D-16, 1.5D+00, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 0.774771 2 O px 21 0.345869 1 Pb px - 67 0.226827 2 O py + 66 0.807291 2 O px 21 0.360386 1 Pb px - Vector 45 Occ=2.000000D+00 E=-3.702344D-01 Symmetry=a1 + Vector 45 Occ=2.000000D+00 E=-3.702337D-01 Symmetry=a1 + MO Center= -4.6D-15, -8.0D-16, 5.8D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 0.683203 2 O pz 23 -0.669569 1 Pb pz - 8 0.293817 1 Pb s 29 0.252009 1 Pb pz - 6 0.240349 1 Pb s 42 0.154569 1 Pb d 0 + 68 -0.683208 2 O pz 23 0.669634 1 Pb pz + 8 -0.293673 1 Pb s 29 -0.251999 1 Pb pz + 6 -0.240373 1 Pb s 42 -0.154569 1 Pb d 0 - Vector 46 Occ=0.000000D+00 E= 1.334050D-02 Symmetry=e + Vector 46 Occ=0.000000D+00 E= 1.334049D-02 Symmetry=e + MO Center= -8.3D-15, -3.9D-16, -2.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.573494 1 Pb py 28 0.491059 1 Pb py - 67 -0.299264 2 O py 73 -0.230267 2 O py - 21 0.185340 1 Pb px 27 0.158699 1 Pb px + 21 0.598656 1 Pb px 27 0.512604 1 Pb px + 66 -0.312394 2 O px 72 -0.240370 2 O px - Vector 47 Occ=0.000000D+00 E= 1.334050D-02 Symmetry=e + Vector 47 Occ=0.000000D+00 E= 1.334049D-02 Symmetry=e + MO Center= -4.4D-15, 1.2D-14, -2.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.573494 1 Pb px 27 0.491059 1 Pb px - 66 -0.299264 2 O px 72 -0.230267 2 O px - 22 -0.185340 1 Pb py 28 -0.158699 1 Pb py + 22 0.598656 1 Pb py 28 0.512604 1 Pb py + 67 -0.312394 2 O py 73 -0.240370 2 O py - Vector 48 Occ=0.000000D+00 E= 1.080355D-01 Symmetry=a1 + Vector 48 Occ=0.000000D+00 E= 1.080347D-01 Symmetry=a1 + MO Center= 1.4D-15, -1.9D-15, -7.1D-01, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.526822 1 Pb s 65 -2.148817 2 O s - 29 2.087098 1 Pb pz 74 1.088890 2 O pz - 5 0.361194 1 Pb s 68 0.261409 2 O pz - 6 -0.220970 1 Pb s 52 0.195593 1 Pb d 0 - 42 0.187523 1 Pb d 0 71 0.180519 2 O pz + 8 2.526805 1 Pb s 65 -2.148795 2 O s + 29 2.087069 1 Pb pz 74 1.088885 2 O pz + 5 0.361178 1 Pb s 68 0.261418 2 O pz + 6 -0.220960 1 Pb s 52 0.195590 1 Pb d 0 + 42 0.187527 1 Pb d 0 71 0.180519 2 O pz - Vector 49 Occ=0.000000D+00 E= 2.443419D-01 Symmetry=a1 + Vector 49 Occ=0.000000D+00 E= 2.443449D-01 Symmetry=a1 + MO Center= 1.3D-14, -3.4D-15, 1.3D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 2.828834 2 O s 8 -2.074030 1 Pb s - 74 -2.021523 2 O pz 29 -1.268157 1 Pb pz - 52 -0.673971 1 Pb d 0 6 -0.506059 1 Pb s - 64 -0.396356 2 O s 47 0.241696 1 Pb d 0 - 68 0.217725 2 O pz 5 0.190542 1 Pb s + 65 2.828720 2 O s 8 -2.073933 1 Pb s + 74 -2.021542 2 O pz 29 -1.268016 1 Pb pz + 52 -0.673944 1 Pb d 0 6 -0.506119 1 Pb s + 64 -0.396329 2 O s 47 0.241682 1 Pb d 0 + 68 0.217713 2 O pz 5 0.190604 1 Pb s - Vector 50 Occ=0.000000D+00 E= 2.654564D-01 Symmetry=e + Vector 50 Occ=0.000000D+00 E= 2.654562D-01 Symmetry=e + MO Center= 2.3D-17, 1.4D-17, 2.1D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 1.196108 2 O px 73 0.790309 2 O py - 21 -0.261338 1 Pb px 69 -0.259951 2 O px - 27 -0.251322 1 Pb px 66 -0.222556 2 O px - 22 -0.172675 1 Pb py 70 -0.171759 2 O py - 28 -0.166057 1 Pb py + 72 1.432962 2 O px 21 -0.313088 1 Pb px + 69 -0.311427 2 O px 27 -0.301089 1 Pb px + 66 -0.266627 2 O px - Vector 51 Occ=0.000000D+00 E= 2.654564D-01 Symmetry=e + Vector 51 Occ=0.000000D+00 E= 2.654562D-01 Symmetry=e + MO Center= 1.3D-18, -3.3D-16, 2.1D+00, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 1.196108 2 O py 72 -0.790309 2 O px - 22 -0.261338 1 Pb py 70 -0.259951 2 O py - 28 -0.251322 1 Pb py 67 -0.222556 2 O py - 21 0.172675 1 Pb px 69 0.171759 2 O px - 27 0.166057 1 Pb px + 73 1.432962 2 O py 22 -0.313088 1 Pb py + 70 -0.311427 2 O py 28 -0.301089 1 Pb py + 67 -0.266627 2 O py - Vector 52 Occ=0.000000D+00 E= 2.687641D-01 Symmetry=a1 + Vector 52 Occ=0.000000D+00 E= 2.687634D-01 Symmetry=a1 + MO Center= -6.3D-16, -1.5D-16, 2.0D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 65 1.532579 2 O s 29 -1.233974 1 Pb pz - 6 -0.868371 1 Pb s 74 0.594907 2 O pz - 23 0.586844 1 Pb pz 8 0.560738 1 Pb s - 64 -0.457903 2 O s 5 0.418440 1 Pb s - 52 -0.317407 1 Pb d 0 71 -0.256825 2 O pz + 65 1.532687 2 O s 29 -1.234070 1 Pb pz + 6 -0.868397 1 Pb s 74 0.594822 2 O pz + 23 0.586897 1 Pb pz 8 0.560671 1 Pb s + 64 -0.457923 2 O s 5 0.418441 1 Pb s + 52 -0.317438 1 Pb d 0 71 -0.256812 2 O pz Vector 53 Occ=0.000000D+00 E= 3.790063D-01 Symmetry=e + MO Center= -4.7D-15, -2.9D-15, -3.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 2.994840 1 Pb py 22 -2.730187 1 Pb py - 27 1.270644 1 Pb px 21 -1.158357 1 Pb px - 19 -0.621895 1 Pb py 73 -0.379986 2 O py - 18 -0.263856 1 Pb px 25 0.201645 1 Pb py - 67 0.161235 2 O py 72 -0.161220 2 O px + 27 -3.132940 1 Pb px 21 2.856083 1 Pb px + 28 -0.876520 1 Pb py 22 0.799063 1 Pb py + 18 0.650572 1 Pb px 72 0.397509 2 O px + 24 -0.210943 1 Pb px 19 0.182014 1 Pb py + 66 -0.168670 2 O px Vector 54 Occ=0.000000D+00 E= 3.790063D-01 Symmetry=e + MO Center= -3.2D-15, 7.4D-15, -3.5D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 2.994840 1 Pb px 21 -2.730187 1 Pb px - 28 -1.270644 1 Pb py 22 1.158357 1 Pb py - 18 -0.621895 1 Pb px 72 -0.379986 2 O px - 19 0.263856 1 Pb py 24 0.201645 1 Pb px - 66 0.161235 2 O px 73 0.161220 2 O py + 28 -3.132940 1 Pb py 22 2.856083 1 Pb py + 27 0.876520 1 Pb px 21 -0.799063 1 Pb px + 19 0.650572 1 Pb py 73 0.397509 2 O py + 25 -0.210943 1 Pb py 18 -0.182014 1 Pb px + 67 -0.168670 2 O py - Vector 55 Occ=0.000000D+00 E= 3.914731D-01 Symmetry=b2 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 1.580748 1 Pb d -2 45 -0.676019 1 Pb d -2 - 40 -0.251047 1 Pb d -2 - - Vector 56 Occ=0.000000D+00 E= 3.914731D-01 Symmetry=b1 + Vector 55 Occ=0.000000D+00 E= 3.914732D-01 Symmetry=b1 + MO Center= -9.0D-16, 1.5D-15, -1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 54 1.580748 1 Pb d 2 49 -0.676019 1 Pb d 2 44 -0.251047 1 Pb d 2 - Vector 57 Occ=0.000000D+00 E= 4.608907D-01 Symmetry=a1 + Vector 56 Occ=0.000000D+00 E= 3.914732D-01 Symmetry=b2 + MO Center= -1.2D-15, -1.5D-15, -1.6D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 2.630721 1 Pb s 65 -2.108132 2 O s - 23 1.906208 1 Pb pz 74 1.296784 2 O pz - 29 -1.278454 1 Pb pz 52 -1.222597 1 Pb d 0 - 64 0.945442 2 O s 6 -0.744044 1 Pb s - 47 0.555472 1 Pb d 0 20 0.499635 1 Pb pz + 50 1.580748 1 Pb d -2 45 -0.676019 1 Pb d -2 + 40 -0.251047 1 Pb d -2 - Vector 58 Occ=0.000000D+00 E= 5.013305D-01 Symmetry=a1 + Vector 57 Occ=0.000000D+00 E= 4.608875D-01 Symmetry=a1 + MO Center= 3.1D-17, -1.6D-16, 4.5D-01, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 6.623368 1 Pb s 6 -3.872366 1 Pb s - 65 -3.139364 2 O s 29 3.120041 1 Pb pz - 5 2.164023 1 Pb s 23 -1.621003 1 Pb pz - 74 1.214657 2 O pz 4 0.874771 1 Pb s - 7 0.531208 1 Pb s 68 -0.347543 2 O pz + 8 2.630618 1 Pb s 65 -2.108101 2 O s + 23 1.906337 1 Pb pz 74 1.296751 2 O pz + 29 -1.278578 1 Pb pz 52 -1.222560 1 Pb d 0 + 64 0.945414 2 O s 6 -0.743955 1 Pb s + 47 0.555463 1 Pb d 0 20 0.499661 1 Pb pz + + Vector 58 Occ=0.000000D+00 E= 5.013378D-01 Symmetry=a1 + MO Center= 2.5D-15, -2.2D-15, -5.8D-02, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 6.623393 1 Pb s 6 -3.872332 1 Pb s + 65 -3.139434 2 O s 29 3.120052 1 Pb pz + 5 2.163989 1 Pb s 23 -1.621015 1 Pb pz + 74 1.214731 2 O pz 4 0.874752 1 Pb s + 7 0.531182 1 Pb s 68 -0.347540 2 O pz center of mass @@ -1616,19 +1670,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Pb 82 80.84 11.89 -0.01 -0.02 25.47 -0.01 -0.49 29.99 0.04 -0.02 14.00 - 2 O 8 9.16 3.83 0.09 0.11 4.52 0.31 0.27 0.00 0.02 + 1 Pb 82 80.84 2.00 2.00 2.00 1.99 2.02 1.88 -0.01 -0.02 6.00 6.00 6.00 6.02 1.45 -0.01 -0.49 10.00 10.00 9.99 0.04 -0.02 14.00 + 2 O 8 9.16 2.00 1.83 0.09 0.11 4.52 0.31 0.27 0.00 0.02 - Parallel integral file used 47 records with 0 large values + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 -0.000000 0.000000 90.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 -0.000000 0.000000 0.000000 + 1 0 0 1 -2.325140 0.000000 0.000000 + + 2 2 0 0 -24.497744 0.000000 0.000000 + 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 0 1 -0.000000 0.000000 0.000000 + 2 0 2 0 -24.497744 0.000000 0.000000 + 2 0 1 1 -0.000000 0.000000 0.000000 + 2 0 0 2 -35.959971 0.000000 93.965018 - Task times cpu: 188.3s wall: 406.5s - - - NWChem Input Module - ------------------- + Parallel integral file used 30 records with 0 large values + Task times cpu: 832.1s wall: 833.5s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1639,12 +1706,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1409 1409 1.00e+04 2873 1.11e+04 0 0 0 -number of processes/call 1.95e+00 1.75e+00 1.31e+00 0.00e+00 0.00e+00 -bytes total: 5.76e+07 1.60e+07 2.96e+07 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 3.56e+07 2.37e+06 1.29e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 238968 bytes - +calls: 1548 1548 4.75e+04 2.34e+04 2.80e+04 0 0 563 +number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 1.27e+08 8.53e+07 6.18e+07 0.00e+00 0.00e+00 2.25e+03 +bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 845952 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1655,9 +1721,16 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 30 14 current total bytes 0 0 - maximum total bytes 1621888 124766080 - maximum total K-bytes 1622 124767 - maximum total M-bytes 2 125 + maximum total bytes 17897468 123246364 + maximum total K-bytes 17898 123247 + maximum total M-bytes 18 124 + + + NWChem Input Module + ------------------- + + + CITATION @@ -1675,18 +1748,21 @@ MA usage statistics: 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, 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, + 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, W. Ma, + M. Klemm, O. Villa, F. Aquino, S. Hirata, M. T. Hackler, 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, R. J. Harrison, + 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. 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. + 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: 375.5s wall: 816.5s + Total times cpu: 1677.5s wall: 1682.0s